# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_adi-501-ce-c-dipp
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj2v
_database_code_depnum_ccdc_archive 'CCDC 2257887'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;Jengraimukh college
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ce_Crown
_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_melting_point          ?
_chemical_oxdiff_formula         'Ce I C O 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6386(3)
_cell_length_b                   15.8305(5)
_cell_length_c                   16.1766(4)
_cell_angle_alpha                108.616(2)
_cell_angle_beta                 98.084(2)
_cell_angle_gamma                106.682(2)
_cell_volume                     3289.78(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15862
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.2240
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.803
_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_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          'in the manuscript'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9690
_reflns_number_total             11568
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (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)'
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.064
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 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_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_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) . . . . ?

_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.
;
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'

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

data_adi-393-eu-crown-dipp
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj6z
_database_code_depnum_ccdc_archive 'CCDC 2257891'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;Jengraimukh college
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         
'0.5(C36 H57 Eu O15 P2), 0.5(C36 H62 Eu O15 P2), I3, 0.5(H2 O), 0.5(C2 H3 O), O'
_chemical_formula_sum            'C37 H62 Eu I3 O17 P2'
_chemical_formula_weight         1373.46
_chemical_melting_point          ?
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'
Eu Eu -0.1578 3.6682 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5932(6)
_cell_length_b                   16.6149(5)
_cell_length_c                   25.0246(9)
_cell_angle_alpha                89.081(3)
_cell_angle_beta                 89.653(3)
_cell_angle_gamma                85.828(3)
_cell_volume                     5221.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.8850
_cell_measurement_theta_min      2.4560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54621
_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_absorpt_special_details   ?
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       0
_exptl_crystal_recrystallization_method 00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1362
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            90519
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  19.00   1.00    6.00    --  -14.30 -39.00-169.00  123
  2  ω   -104.00  19.00   1.00    6.00    --  -14.30 -38.00  30.00  123
  3  ω    -53.00  75.00   1.00    6.00    --  -14.30  72.00 120.00  128
  4  ω    -48.00  75.00   1.00    6.00    --  -14.30  39.00 -15.00  123
  5  ω   -104.00  24.00   1.00    6.00    --  -14.30 -72.00   0.00  128
  6  ω    -53.00  13.00   1.00    6.00    --  -14.30  72.00   0.00   66
  7  ω    -53.00  75.00   1.00    6.00    --  -14.30  72.00-180.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          100
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11692
_reflns_number_total             18292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.944
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.239
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         18292
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1008
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0839P)²+70.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2410
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.0006(2)
 -0.0006(2)
2. 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, All O(H,H) groups
3. Restrained distances
 Eu2-H20A \\sim Eu2-H20B
 with sigma of 0.02
 Eu1-H5A \\sim Eu1-H5B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C53) \\sim Ueq: with sigma of 0.051 and sigma for terminal atoms of 0.05
Uanis(C8A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C8B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: I6A(0.8) I6B(0.2) C8A(0.4) C8B(0.6) C74(0.5) H74A(0.5) H74B(0.5)
 H74C(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
6.a Free rotating group:
 O5(H5A,H5B), O20(H20A,H20B), O32(H32A,H32B)
6.b Ternary CH refined with riding coordinates:
 C10(H10), C34(H34), C43(H43), C46(H46), C67(H67), C70(H70), C77(H77)
6.c Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C19(H19A,H19B), C20(H20C,H20D), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B),
  C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C18(H18), C30(H30), C31(H31), C32(H32), C39(H39),
 C40(H40), C41(H41), C63(H63), C64(H64), C65(H65)
6.e Fitted hexagon refined as free rotating group:
 C33(C28,C29,C30,C31,C32)
6.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C76(H76A,H76B,H76C), C78(H78A,H78B,
 H78C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C)
6.g Idealised tetrahedral OH refined as rotating group:
 O4(H4), O7(H7), O19(H19), O28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Eu1 Eu 1.07387(6) 0.07992(4) 0.20839(3) 0.0341(2) Uani 1 1 d D . . . .
Eu2 Eu 1.53703(6) -0.39663(4) 0.29081(3) 0.0311(2) Uani 1 1 d D . . . .
I1 I 1.28442(9) 0.32430(7) 0.42104(5) 0.0533(3) Uani 1 1 d . . . . .
I2 I 1.23624(8) 0.18925(6) 0.49497(4) 0.0420(3) Uani 1 1 d . . . . .
I3 I 1.20086(9) 0.06836(6) 0.57584(4) 0.0473(3) Uani 1 1 d . . . . .
I4 I 0.69350(9) -0.41893(7) -0.05784(5) 0.0554(3) Uani 1 1 d . . . . .
I5 I 0.76639(8) -0.31712(6) 0.02397(4) 0.0443(3) Uani 1 1 d . . . . .
I6A I 0.8402(3) -0.2137(2) 0.11072(14) 0.0578(7) Uani 0.8 1 d . . P . .
I6B I 0.8188(17) -0.1949(13) 0.0927(6) 0.099(6) Uani 0.2 1 d . . P . .
P1 P 1.1975(3) -0.1127(2) 0.16819(15) 0.0329(9) Uani 1 1 d . . . . .
P2 P 0.8593(3) 0.2465(2) 0.21119(15) 0.0328(9) Uani 1 1 d . . . . .
P3 P 1.6669(3) -0.5971(2) 0.30513(15) 0.0311(9) Uani 1 1 d . . . . .
P4 P 1.3180(3) -0.2357(2) 0.30374(15) 0.0295(8) Uani 1 1 d . . . . .
O1 O 1.0587(11) -0.0357(7) 0.2778(4) 0.063(3) Uani 1 1 d . . . . .
O2 O 1.2983(7) -0.1004(5) 0.1968(3) 0.031(2) Uani 1 1 d . . . . .
O3 O 1.2181(8) -0.1289(6) 0.1063(4) 0.040(3) Uani 1 1 d . . . . .
O4 O 1.1460(8) -0.1894(5) 0.1904(4) 0.037(2) Uani 1 1 d . . . . .
H4 H 1.146646 -0.189194 0.224004 0.055 Uiso 1 1 calc R U . . .
O5 O 1.2572(9) 0.0515(6) 0.2259(6) 0.066(4) Uani 1 1 d G . . . .
H5A H 1.299144 0.084476 0.238187 0.099 Uiso 1 1 d DG U . . .
H5B H 1.297855 0.015881 0.210523 0.099 Uiso 1 1 d DG U . . .
O6 O 0.9442(7) 0.1779(5) 0.2147(4) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.8966(8) 0.3239(5) 0.2357(5) 0.045(3) Uani 1 1 d . . . . .
H7 H 0.846109 0.359876 0.235381 0.067 Uiso 1 1 calc R U . . .
O8 O 0.7535(8) 0.2266(6) 0.2356(4) 0.043(3) Uani 1 1 d . . . . .
O9 O 0.8470(8) 0.2601(6) 0.1481(4) 0.038(2) Uani 1 1 d . . . . .
O10 O 1.1183(8) -0.0402(6) 0.1678(4) 0.041(3) Uani 1 1 d . . . . .
O11 O 0.9690(10) 0.0730(6) 0.1212(4) 0.059(3) Uani 1 1 d . . . . .
O12 O 1.1560(11) 0.1466(7) 0.1301(5) 0.067(4) Uani 1 1 d . . . . .
O13 O 1.1712(9) 0.2047(7) 0.2329(6) 0.067(4) Uani 1 1 d . . . . .
O14 O 1.0831(10) 0.1167(7) 0.3086(5) 0.064(3) Uani 1 1 d . . . . .
O15 O 0.9042(10) 0.0046(7) 0.2132(6) 0.076(4) Uani 1 1 d . . . . .
O16 O 1.5786(8) -0.5316(5) 0.3033(4) 0.034(2) Uani 1 1 d . . . . .
O17 O 1.6942(8) -0.6044(5) 0.3675(4) 0.034(2) Uani 1 1 d . . . . .
O18 O 1.7662(7) -0.5751(5) 0.2759(4) 0.030(2) Uani 1 1 d . . . . .
O19 O 1.6306(7) -0.6792(5) 0.2870(4) 0.032(2) Uani 1 1 d . . . . .
H19 H 1.678200 -0.702211 0.267835 0.048 Uiso 1 1 calc R U . . .
O20 O 1.7238(8) -0.4136(6) 0.2766(4) 0.037(2) Uani 1 1 d G . . . .
H20A H 1.755848 -0.458732 0.268675 0.056 Uiso 1 1 d DG U . . .
H20B H 1.758691 -0.378799 0.260305 0.056 Uiso 1 1 d DG U . . .
O21 O 1.5927(9) -0.4006(6) 0.3879(4) 0.047(3) Uani 1 1 d . . . . .
O22 O 1.6114(9) -0.2678(6) 0.3275(4) 0.049(3) Uani 1 1 d . . . . .
O23 O 1.5965(8) -0.2898(5) 0.2234(4) 0.034(2) Uani 1 1 d . . . . .
O24 O 1.5399(8) -0.4337(6) 0.1935(4) 0.042(3) Uani 1 1 d . . . . .
O25 O 1.3767(8) -0.4715(6) 0.2557(4) 0.046(3) Uani 1 1 d . . . . .
O26 O 1.4040(8) -0.4456(6) 0.3602(4) 0.045(3) Uani 1 1 d . . . . .
O27 O 1.3981(8) -0.3025(5) 0.2874(4) 0.035(2) Uani 1 1 d . . . . .
O28 O 1.3582(8) -0.1513(5) 0.2891(4) 0.039(3) Uani 1 1 d . . . . .
H28 H 1.321568 -0.130168 0.263942 0.058 Uiso 1 1 calc R U . . .
O29 O 1.2079(8) -0.2416(5) 0.2835(4) 0.037(2) Uani 1 1 d . . . . .
O30 O 1.3214(7) -0.2385(5) 0.3677(4) 0.030(2) Uani 1 1 d . . . . .
O32 O 1.4186(9) 0.2814(6) 0.2940(5) 0.056(3) Uani 1 1 d G . . . .
H32A H 1.435926 0.231097 0.292343 0.083 Uiso 1 1 d G U . . .
H32B H 1.474730 0.301819 0.304359 0.083 Uiso 1 1 d G U . . .
C1 C 1.2999(12) -0.1849(8) 0.0865(5) 0.033(3) Uani 1 1 d . . . . .
C2 C 1.2678(12) -0.2610(9) 0.0738(6) 0.036(4) Uani 1 1 d . . . . .
C3 C 1.3480(12) -0.3140(10) 0.0516(6) 0.044(4) Uani 1 1 d . . . . .
H3 H 1.331852 -0.367072 0.042504 0.052 Uiso 1 1 calc R U . . .
C4 C 1.4499(14) -0.2904(10) 0.0428(6) 0.045(4) Uani 1 1 d . . . . .
H4A H 1.502631 -0.327495 0.027990 0.054 Uiso 1 1 calc R U . . .
C5 C 1.4760(12) -0.2136(11) 0.0554(6) 0.045(4) Uani 1 1 d . . . . .
H5 H 1.545737 -0.197697 0.048330 0.054 Uiso 1 1 calc R U . . .
C6 C 1.3985(12) -0.1586(9) 0.0789(6) 0.040(4) Uani 1 1 d . . . . .
C7 C 1.1518(14) -0.2805(10) 0.0760(8) 0.057(5) Uani 1 1 d . . . . .
C8A C 1.158(5) -0.367(3) 0.116(3) 0.079(16) Uani 0.4 1 d . U P A -1
C8B C 1.134(3) -0.3678(17) 0.0729(15) 0.064(9) Uani 0.6 1 d . U P A 1
C9 C 1.099(2) -0.258(2) 0.0233(10) 0.158(16) Uani 1 1 d . . . . .
H9A H 1.120245 -0.298649 -0.003254 0.238 Uiso 1 1 calc R U . . .
H9B H 1.121502 -0.205182 0.011025 0.238 Uiso 1 1 calc R U . . .
H9C H 1.021678 -0.254463 0.027887 0.238 Uiso 1 1 calc R U . . .
C10 C 1.4252(14) -0.0727(8) 0.0892(6) 0.045(4) Uani 1 1 d . . . . .
H10 H 1.389675 -0.055763 0.123513 0.054 Uiso 1 1 calc R U . . .
C11 C 1.3768(14) -0.0190(10) 0.0454(7) 0.059(5) Uani 1 1 d . . . . .
H11A H 1.404842 -0.037516 0.010749 0.088 Uiso 1 1 calc R U . . .
H11B H 1.394785 0.036639 0.050939 0.088 Uiso 1 1 calc R U . . .
H11C H 1.299238 -0.021218 0.045997 0.088 Uiso 1 1 calc R U . . .
C12 C 1.5460(15) -0.0628(12) 0.0954(8) 0.071(6) Uani 1 1 d . . . . .
H12A H 1.578528 -0.108241 0.116446 0.106 Uiso 1 1 calc R U . . .
H12B H 1.556157 -0.012212 0.113715 0.106 Uiso 1 1 calc R U . . .
H12C H 1.579565 -0.061591 0.060018 0.106 Uiso 1 1 calc R U . . .
C16 C 1.1037(16) 0.1577(11) 0.0796(7) 0.065(5) Uani 1 1 d . . . . .
H16A H 1.156431 0.161162 0.050279 0.078 Uiso 1 1 calc R U . . .
H16B H 1.055920 0.207749 0.079243 0.078 Uiso 1 1 calc R U . . .
C17 C 1.0384(15) 0.0821(10) 0.0731(7) 0.055(5) Uani 1 1 d . U . . .
H17A H 0.993957 0.088465 0.040569 0.066 Uiso 1 1 calc R U . . .
H17B H 1.087509 0.033191 0.069146 0.066 Uiso 1 1 calc R U . . .
C18 C 0.9044(14) 0.0137(12) 0.1154(9) 0.067(6) Uani 1 1 d . . . . .
H18 H 0.902568 -0.023211 0.086874 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8341(12) 0.0191(9) 0.1653(7) 0.044(4) Uani 1 1 d . . . . .
H19A H 0.795578 0.073064 0.167118 0.053 Uiso 1 1 calc R U . . .
H19B H 0.780991 -0.021989 0.164224 0.053 Uiso 1 1 calc R U . . .
C20 C 0.9196(19) -0.0773(10) 0.2285(7) 0.075(7) Uani 1 1 d . . . . .
H20C H 0.967888 -0.107025 0.203104 0.090 Uiso 1 1 calc R U . . .
H20D H 0.850906 -0.102699 0.229637 0.090 Uiso 1 1 calc R U . . .
C21 C 0.9678(18) -0.0778(12) 0.2827(8) 0.073(6) Uani 1 1 d . . . . .
H21A H 0.917448 -0.051260 0.308545 0.088 Uiso 1 1 calc R U . . .
H21B H 0.986416 -0.133849 0.295163 0.088 Uiso 1 1 calc R U . . .
C22 C 1.1030(19) -0.0201(10) 0.3272(7) 0.074(6) Uani 1 1 d . . . . .
H22A H 1.083077 -0.062206 0.353103 0.089 Uiso 1 1 calc R U . . .
H22B H 1.181543 -0.025256 0.323518 0.089 Uiso 1 1 calc R U . . .
C23 C 1.0733(17) 0.0548(11) 0.3484(8) 0.069(5) Uani 1 1 d . U . . .
H23A H 1.119320 0.064718 0.379225 0.083 Uiso 1 1 calc R U . . .
H23B H 0.998755 0.055909 0.361275 0.083 Uiso 1 1 calc R U . . .
C24 C 1.1458(12) 0.1790(10) 0.3196(9) 0.062(6) Uani 1 1 d . . . . .
H24A H 1.220318 0.156479 0.323523 0.075 Uiso 1 1 calc R U . . .
H24B H 1.122959 0.202127 0.354423 0.075 Uiso 1 1 calc R U . . .
C25 C 1.1432(17) 0.2466(13) 0.2783(10) 0.087(7) Uani 1 1 d . . . . .
H25A H 1.071200 0.274513 0.275262 0.105 Uiso 1 1 calc R U . . .
H25B H 1.195187 0.286529 0.286558 0.105 Uiso 1 1 calc R U . . .
C26 C 1.1854(15) 0.2622(11) 0.1891(8) 0.063(5) Uani 1 1 d . . . . .
H26A H 1.241408 0.298670 0.197685 0.076 Uiso 1 1 calc R U . . .
H26B H 1.118195 0.294993 0.181666 0.076 Uiso 1 1 calc R U . . .
C27 C 1.219(2) 0.2082(12) 0.1398(12) 0.113(10) Uani 1 1 d . . . . .
H27A H 1.220240 0.243356 0.107489 0.136 Uiso 1 1 calc R U . . .
H27B H 1.293167 0.184854 0.145603 0.136 Uiso 1 1 calc R U . . .
C33 C 0.6748(7) 0.3020(4) 0.1112(4) 0.033(3) Uani 1 1 d G . . . .
C28 C 0.7776(7) 0.3194(5) 0.1245(4) 0.035(4) Uani 1 1 d G . . . .
C29 C 0.8130(6) 0.3948(5) 0.1120(4) 0.042(4) Uani 1 1 d G . . . .
C30 C 0.7456(8) 0.4528(4) 0.0863(4) 0.046(4) Uani 1 1 d G . . . .
H30 H 0.769751 0.504365 0.077819 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6427(7) 0.4355(5) 0.0731(4) 0.048(4) Uani 1 1 d G U . . .
H31 H 0.596658 0.475152 0.055531 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6074(6) 0.3601(6) 0.0855(4) 0.040(4) Uani 1 1 d G . . . .
H32 H 0.537081 0.348222 0.076489 0.048 Uiso 1 1 calc R U . . .
C34 C 0.9255(14) 0.4165(10) 0.1235(7) 0.055(5) Uani 1 1 d . . . . .
H34 H 0.963207 0.369662 0.142765 0.066 Uiso 1 1 calc R U . . .
C35 C 0.9857(18) 0.4306(12) 0.0709(8) 0.084(7) Uani 1 1 d . . . . .
H35A H 0.983411 0.383061 0.048355 0.126 Uiso 1 1 calc R U . . .
H35B H 1.059951 0.439872 0.078704 0.126 Uiso 1 1 calc R U . . .
H35C H 0.952106 0.477905 0.052057 0.126 Uiso 1 1 calc R U . . .
C36 C 0.9285(16) 0.4901(10) 0.1586(7) 0.065(5) Uani 1 1 d . . . . .
H36A H 0.938084 0.537877 0.136092 0.097 Uiso 1 1 calc R U . . .
H36B H 0.987930 0.482002 0.183650 0.097 Uiso 1 1 calc R U . . .
H36C H 0.861492 0.497810 0.178557 0.097 Uiso 1 1 calc R U . . .
C37 C 1.7755(10) -0.6607(8) 0.3868(5) 0.029(3) Uani 1 1 d . . . . .
C38 C 1.7475(12) -0.7354(8) 0.4039(6) 0.035(4) Uani 1 1 d . . . . .
C39 C 1.8292(13) -0.7917(9) 0.4198(6) 0.039(4) Uani 1 1 d . . . . .
H39 H 1.812637 -0.844442 0.430620 0.047 Uiso 1 1 calc R U . . .
C40 C 1.9332(12) -0.7720(10) 0.4202(6) 0.040(4) Uani 1 1 d . . . . .
H40 H 1.988536 -0.810608 0.430948 0.048 Uiso 1 1 calc R U . . .
C41 C 1.9559(15) -0.6947(10) 0.4045(6) 0.051(4) Uani 1 1 d . . . . .
H41 H 2.027652 -0.680729 0.405272 0.061 Uiso 1 1 calc R U . . .
C42 C 1.8769(12) -0.6369(8) 0.3877(6) 0.035(4) Uani 1 1 d . . . . .
C43 C 1.6303(13) -0.7510(9) 0.4107(6) 0.041(4) Uani 1 1 d . . . . .
H43 H 1.589006 -0.719388 0.382442 0.050 Uiso 1 1 calc R U . . .
C44 C 1.6042(17) -0.8367(11) 0.4076(8) 0.078(6) Uani 1 1 d . . . . .
H44A H 1.626461 -0.858182 0.372691 0.117 Uiso 1 1 calc R U . . .
H44B H 1.527299 -0.839942 0.412051 0.117 Uiso 1 1 calc R U . . .
H44C H 1.641765 -0.868416 0.435934 0.117 Uiso 1 1 calc R U . . .
C45 C 1.5963(12) -0.7170(11) 0.4650(7) 0.055(5) Uani 1 1 d . . . . .
H45A H 1.634854 -0.747990 0.493331 0.083 Uiso 1 1 calc R U . . .
H45B H 1.519547 -0.720994 0.469885 0.083 Uiso 1 1 calc R U . . .
H45C H 1.612517 -0.660341 0.466529 0.083 Uiso 1 1 calc R U . . .
C46 C 1.9062(11) -0.5488(9) 0.3775(6) 0.041(4) Uani 1 1 d . . . . .
H46 H 1.847356 -0.519334 0.356852 0.050 Uiso 1 1 calc R U . . .
C47 C 1.913(2) -0.5098(12) 0.4325(8) 0.097(9) Uani 1 1 d . . . . .
H47A H 1.848377 -0.518264 0.453069 0.145 Uiso 1 1 calc R U . . .
H47B H 1.920577 -0.451843 0.427801 0.145 Uiso 1 1 calc R U . . .
H47C H 1.975179 -0.534558 0.451726 0.145 Uiso 1 1 calc R U . . .
C48 C 2.0085(16) -0.5457(12) 0.3458(9) 0.079(6) Uani 1 1 d . . . . .
H48A H 2.068744 -0.565535 0.368213 0.119 Uiso 1 1 calc R U . . .
H48B H 2.017609 -0.489957 0.334431 0.119 Uiso 1 1 calc R U . . .
H48C H 2.005450 -0.579753 0.314313 0.119 Uiso 1 1 calc R U . . .
C49 C 1.3116(15) -0.5122(10) 0.2942(7) 0.058(5) Uani 1 1 d . . . . .
H49A H 1.345237 -0.566372 0.303334 0.069 Uiso 1 1 calc R U . . .
H49B H 1.240137 -0.518651 0.279288 0.069 Uiso 1 1 calc R U . . .
C50 C 1.3027(14) -0.4605(10) 0.3432(7) 0.050(4) Uani 1 1 d . . . . .
H50A H 1.261574 -0.408922 0.334700 0.061 Uiso 1 1 calc R U . . .
H50B H 1.264816 -0.488584 0.371921 0.061 Uiso 1 1 calc R U . . .
C51 C 1.421(2) -0.4435(13) 0.4142(7) 0.080(7) Uani 1 1 d . . . . .
H51A H 1.386296 -0.487869 0.432492 0.096 Uiso 1 1 calc R U . . .
H51B H 1.390853 -0.391590 0.428699 0.096 Uiso 1 1 calc R U . . .
C52 C 1.5386(15) -0.4525(11) 0.4234(8) 0.063(5) Uani 1 1 d . . . . .
H52A H 1.553750 -0.439008 0.460838 0.076 Uiso 1 1 calc R U . . .
H52B H 1.565122 -0.509246 0.417592 0.076 Uiso 1 1 calc R U . . .
C53 C 1.611(2) -0.3258(13) 0.4132(8) 0.110(10) Uani 1 1 d . U . . .
H53A H 1.542496 -0.297113 0.423234 0.132 Uiso 1 1 calc R U . . .
H53B H 1.653822 -0.336381 0.445962 0.132 Uiso 1 1 calc R U . . .
C54 C 1.665(2) -0.2795(12) 0.3775(7) 0.084(7) Uani 1 1 d . . . . .
H54A H 1.736983 -0.305960 0.371129 0.100 Uiso 1 1 calc R U . . .
H54B H 1.674001 -0.226206 0.393371 0.100 Uiso 1 1 calc R U . . .
C55 C 1.6525(13) -0.2086(9) 0.2939(7) 0.047(4) Uani 1 1 d . . . . .
H55A H 1.729868 -0.221138 0.288530 0.057 Uiso 1 1 calc R U . . .
H55B H 1.641992 -0.155158 0.310772 0.057 Uiso 1 1 calc R U . . .
C56 C 1.5997(11) -0.2066(8) 0.2435(6) 0.035(4) Uani 1 1 d . . . . .
H56A H 1.638111 -0.173470 0.217574 0.042 Uiso 1 1 calc R U . . .
H56B H 1.526337 -0.181663 0.247514 0.042 Uiso 1 1 calc R U . . .
C57 C 1.5668(13) -0.2965(9) 0.1689(6) 0.046(4) Uani 1 1 d . . . . .
H57A H 1.607122 -0.260712 0.145640 0.055 Uiso 1 1 calc R U . . .
H57B H 1.489669 -0.282404 0.164188 0.055 Uiso 1 1 calc R U . . .
C58 C 1.5952(14) -0.3852(9) 0.1563(7) 0.054(5) Uani 1 1 d . . . . .
H58A H 1.573895 -0.396512 0.119317 0.064 Uiso 1 1 calc R U . . .
H58B H 1.672974 -0.397743 0.159496 0.064 Uiso 1 1 calc R U . . .
C59 C 1.4486(12) -0.4654(11) 0.1702(7) 0.056(5) Uani 1 1 d . . . . .
H59A H 1.470002 -0.496372 0.137964 0.067 Uiso 1 1 calc R U . . .
H59B H 1.396628 -0.420580 0.159435 0.067 Uiso 1 1 calc R U . . .
C60 C 1.3994(15) -0.5184(10) 0.2096(6) 0.056(5) Uani 1 1 d . . . . .
H60A H 1.333204 -0.537942 0.195120 0.067 Uiso 1 1 calc R U . . .
H60B H 1.448963 -0.565645 0.218575 0.067 Uiso 1 1 calc R U . . .
C61 C 1.2549(12) -0.1837(8) 0.3993(5) 0.033(4) Uani 1 1 d . . . . .
C62 C 1.1562(12) -0.2066(8) 0.4150(5) 0.032(3) Uani 1 1 d . . . . .
C63 C 1.0940(12) -0.1515(9) 0.4476(6) 0.038(4) Uani 1 1 d . . . . .
H63 H 1.024707 -0.163639 0.458798 0.046 Uiso 1 1 calc R U . . .
C64 C 1.1333(13) -0.0824(8) 0.4625(6) 0.039(4) Uani 1 1 d . . . . .
H64 H 1.091010 -0.046232 0.484331 0.047 Uiso 1 1 calc R U . . .
C65 C 1.2343(12) -0.0625(8) 0.4469(5) 0.032(3) Uani 1 1 d . . . . .
H65 H 1.258175 -0.012403 0.457901 0.038 Uiso 1 1 calc R U . . .
C66 C 1.3019(12) -0.1127(9) 0.4158(6) 0.036(4) Uani 1 1 d . . . . .
C67 C 1.1153(13) -0.2889(9) 0.4011(7) 0.046(4) Uani 1 1 d . . . . .
H67 H 1.157261 -0.310634 0.369758 0.055 Uiso 1 1 calc R U . . .
C68 C 1.0006(14) -0.2813(9) 0.3858(8) 0.060(5) Uani 1 1 d . . . . .
H68A H 0.957089 -0.265831 0.417132 0.091 Uiso 1 1 calc R U . . .
H68B H 0.979989 -0.333136 0.372664 0.091 Uiso 1 1 calc R U . . .
H68C H 0.989369 -0.239910 0.357689 0.091 Uiso 1 1 calc R U . . .
C69 C 1.1365(15) -0.3473(10) 0.4483(7) 0.060(5) Uani 1 1 d . . . . .
H69A H 1.213101 -0.353106 0.455563 0.090 Uiso 1 1 calc R U . . .
H69B H 1.111590 -0.400012 0.439657 0.090 Uiso 1 1 calc R U . . .
H69C H 1.098487 -0.326071 0.479943 0.090 Uiso 1 1 calc R U . . .
C70 C 1.4128(14) -0.0934(10) 0.4024(6) 0.048(4) Uani 1 1 d . . . . .
H70 H 1.445513 -0.135652 0.378142 0.058 Uiso 1 1 calc R U . . .
C71 C 1.4154(14) -0.0105(9) 0.3746(7) 0.054(5) Uani 1 1 d . . . . .
H71A H 1.394924 0.032008 0.400180 0.081 Uiso 1 1 calc R U . . .
H71B H 1.365448 -0.007060 0.344641 0.081 Uiso 1 1 calc R U . . .
H71C H 1.487515 -0.003440 0.361234 0.081 Uiso 1 1 calc R U . . .
C72 C 1.4779(14) -0.0939(11) 0.4543(7) 0.057(5) Uani 1 1 d . . . . .
H72A H 1.492133 -0.149662 0.467163 0.086 Uiso 1 1 calc R U . . .
H72B H 1.437539 -0.062614 0.481444 0.086 Uiso 1 1 calc R U . . .
H72C H 1.545498 -0.069895 0.447236 0.086 Uiso 1 1 calc R U . . .
C76 C 0.5235(16) 0.2085(12) 0.1205(8) 0.075(6) Uani 1 1 d . . . . .
H76A H 0.492013 0.232408 0.087706 0.112 Uiso 1 1 calc R U . . .
H76B H 0.494446 0.238239 0.151453 0.112 Uiso 1 1 calc R U . . .
H76C H 0.506767 0.151929 0.123701 0.112 Uiso 1 1 calc R U . . .
C77 C 0.6417(11) 0.2129(9) 0.1185(6) 0.035(4) Uani 1 1 d . . . . .
H77 H 0.672421 0.190140 0.152778 0.042 Uiso 1 1 calc R U . . .
C78 C 0.6905(16) 0.1635(9) 0.0723(7) 0.062(5) Uani 1 1 d . . . . .
H78A H 0.660776 0.110635 0.072084 0.093 Uiso 1 1 calc R U . . .
H78B H 0.767866 0.156269 0.076791 0.093 Uiso 1 1 calc R U . . .
H78C H 0.674131 0.192032 0.038438 0.093 Uiso 1 1 calc R U . . .
O31 O 0.4241(9) 0.1318(7) 0.2498(5) 0.064(4) Uani 1 1 d . . . . .
C73 C 0.532(2) 0.0971(16) 0.2554(11) 0.102(8) Uani 1 1 d . . . . .
C74 C 0.540(3) 0.0141(18) 0.2377(16) 0.056(10) Uani 0.5 1 d . . P B -1
H74A H 0.483851 -0.015309 0.254484 0.084 Uiso 0.5 1 calc R U P B -1
H74B H 0.609898 -0.011614 0.247922 0.084 Uiso 0.5 1 calc R U P B -1
H74C H 0.532972 0.013110 0.198761 0.084 Uiso 0.5 1 calc R U P B -1
C75 C 0.638(3) 0.088(3) 0.2530(19) 0.11(2) Uani 0.5 1 d . . P B 1
H75A H 0.660241 0.066992 0.218062 0.169 Uiso 0.5 1 calc R U P B 1
H75B H 0.664632 0.050761 0.281246 0.169 Uiso 0.5 1 calc R U P B 1
H75C H 0.667105 0.140833 0.257877 0.169 Uiso 0.5 1 calc R U P B 1
O33 O 1.0857(15) -0.3670(9) 0.2560(8) 0.124(7) Uani 1 1 d . . . . .
O34 O 0.8706(11) -0.3143(8) 0.2373(7) 0.097(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.586(11) . ?
Eu1 O5 2.365(11) . ?
Eu1 O6 2.227(9) . ?
Eu1 O10 2.285(9) . ?
Eu1 O11 2.566(10) . ?
Eu1 O12 2.492(12) . ?
Eu1 O13 2.568(11) . ?
Eu1 O14 2.596(12) . ?
Eu1 O15 2.555(12) . ?
Eu2 O16 2.283(9) . ?
Eu2 O20 2.373(9) . ?
Eu2 O21 2.532(10) . ?
Eu2 O22 2.582(10) . ?
Eu2 O23 2.577(9) . ?
Eu2 O24 2.521(10) . ?
Eu2 O25 2.612(10) . ?
Eu2 O26 2.570(10) . ?
Eu2 O27 2.261(9) . ?
I1 I2 2.9796(16) . ?
I2 I3 2.8840(15) . ?
I4 I5 2.8733(15) . ?
I5 I6A 2.984(4) . ?
I5 I6B 2.80(2) . ?
I6A I6B 0.598(15) . ?
P1 O2 1.489(10) . ?
P1 O3 1.592(10) . ?
P1 O4 1.565(10) . ?
P1 O10 1.507(10) . ?
P2 O6 1.507(9) . ?
P2 O7 1.537(10) . ?
P2 O8 1.519(11) . ?
P2 O9 1.599(10) . ?
P3 O16 1.498(10) . ?
P3 O17 1.602(10) . ?
P3 O18 1.509(10) . ?
P3 O19 1.544(9) . ?
P4 O27 1.504(10) . ?
P4 O28 1.563(10) . ?
P4 O29 1.490(10) . ?
P4 O30 1.601(10) . ?
O1 C21 1.39(2) . ?
O1 C22 1.396(19) . ?
O3 C1 1.429(17) . ?
O4 H4 0.8400 . ?
O5 H5A 0.8501 . ?
O5 H5B 0.8499 . ?
O7 H7 0.8400 . ?
O9 C28 1.395(11) . ?
O11 C17 1.496(19) . ?
O11 C18 1.33(2) . ?
O12 C16 1.43(2) . ?
O12 C27 1.37(2) . ?
O13 C25 1.37(2) . ?
O13 C26 1.46(2) . ?
O14 C23 1.43(2) . ?
O14 C24 1.380(19) . ?
O15 C19 1.50(2) . ?
O15 C20 1.408(19) . ?
O17 C37 1.416(15) . ?
O19 H19 0.8400 . ?
O20 H20A 0.8507 . ?
O20 H20B 0.8499 . ?
O21 C52 1.43(2) . ?
O21 C53 1.44(2) . ?
O22 C54 1.43(2) . ?
O22 C55 1.409(18) . ?
O23 C56 1.482(16) . ?
O23 C57 1.424(18) . ?
O24 C58 1.431(18) . ?
O24 C59 1.429(17) . ?
O25 C49 1.452(19) . ?
O25 C60 1.417(18) . ?
O26 C50 1.388(19) . ?
O26 C51 1.371(19) . ?
O28 H28 0.8400 . ?
O30 C61 1.436(16) . ?
O32 H32A 0.8499 . ?
O32 H32B 0.8503 . ?
C1 C2 1.397(19) . ?
C1 C6 1.36(2) . ?
C2 C3 1.409(19) . ?
C2 C7 1.52(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.38(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.38(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.42(2) . ?
C6 C10 1.52(2) . ?
C7 C8A 1.74(6) . ?
C7 C8B 1.49(3) . ?
C7 C9 1.51(3) . ?
C8A C8B 1.12(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.51(2) . ?
C10 C12 1.55(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.56(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.53(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.39(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.51(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.57(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C33 C28 1.3900 . ?
C33 C32 1.3900 . ?
C33 C77 1.575(16) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 C34 1.517(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C34 H34 1.0000 . ?
C34 C35 1.54(2) . ?
C34 C36 1.52(2) . ?
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 C38 1.375(19) . ?
C37 C42 1.365(19) . ?
C38 C39 1.39(2) . ?
C38 C43 1.52(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.37(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.38(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(2) . ?
C42 C46 1.55(2) . ?
C43 H43 1.0000 . ?
C43 C44 1.49(2) . ?
C43 C45 1.53(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.54(2) . ?
C46 C48 1.51(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.51(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.49(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.38(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.43(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.53(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.48(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.38(2) . ?
C61 C66 1.43(2) . ?
C62 C63 1.42(2) . ?
C62 C67 1.54(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.341(19) . ?
C64 H64 0.9500 . ?
C64 C65 1.39(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(2) . ?
C66 C70 1.49(2) . ?
C67 H67 1.0000 . ?
C67 C68 1.49(2) . ?
C67 C69 1.53(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.54(2) . ?
C70 C72 1.54(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.49(2) . ?
C77 H77 1.0000 . ?
C77 C78 1.53(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O31 C73 1.44(3) . ?
C73 C74 1.45(4) . ?
C73 C75 1.34(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.85(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Eu1 O14 62.7(4) . . ?
O5 Eu1 O1 81.5(5) . . ?
O5 Eu1 O11 130.6(5) . . ?
O5 Eu1 O12 78.7(5) . . ?
O5 Eu1 O13 66.2(4) . . ?
O5 Eu1 O14 78.7(4) . . ?
O5 Eu1 O15 137.3(4) . . ?
O6 Eu1 O1 113.7(4) . . ?
O6 Eu1 O5 141.7(3) . . ?
O6 Eu1 O10 142.6(3) . . ?
O6 Eu1 O11 75.3(3) . . ?
O6 Eu1 O12 92.4(4) . . ?
O6 Eu1 O13 76.0(4) . . ?
O6 Eu1 O14 78.2(4) . . ?
O6 Eu1 O15 76.1(4) . . ?
O10 Eu1 O1 71.3(4) . . ?
O10 Eu1 O5 74.8(4) . . ?
O10 Eu1 O11 70.4(3) . . ?
O10 Eu1 O12 87.1(4) . . ?
O10 Eu1 O13 136.0(4) . . ?
O10 Eu1 O14 129.5(4) . . ?
O10 Eu1 O15 75.5(4) . . ?
O11 Eu1 O1 117.7(4) . . ?
O11 Eu1 O13 122.1(4) . . ?
O11 Eu1 O14 150.6(4) . . ?
O12 Eu1 O1 153.9(4) . . ?
O12 Eu1 O11 65.7(4) . . ?
O12 Eu1 O13 66.5(4) . . ?
O12 Eu1 O14 128.4(4) . . ?
O12 Eu1 O15 129.3(5) . . ?
O13 Eu1 O1 119.8(4) . . ?
O13 Eu1 O14 62.0(4) . . ?
O15 Eu1 O1 60.3(5) . . ?
O15 Eu1 O11 63.6(5) . . ?
O15 Eu1 O13 148.4(4) . . ?
O15 Eu1 O14 97.8(4) . . ?
O16 Eu2 O20 75.3(3) . . ?
O16 Eu2 O21 79.2(3) . . ?
O16 Eu2 O22 134.2(3) . . ?
O16 Eu2 O23 134.3(3) . . ?
O16 Eu2 O24 83.2(3) . . ?
O16 Eu2 O25 72.8(3) . . ?
O16 Eu2 O26 73.5(3) . . ?
O20 Eu2 O21 82.3(4) . . ?
O20 Eu2 O22 74.7(4) . . ?
O20 Eu2 O23 69.7(3) . . ?
O20 Eu2 O24 80.4(3) . . ?
O20 Eu2 O25 133.3(3) . . ?
O20 Eu2 O26 136.3(3) . . ?
O21 Eu2 O22 63.2(3) . . ?
O21 Eu2 O23 122.7(3) . . ?
O21 Eu2 O25 123.0(3) . . ?
O21 Eu2 O26 62.4(3) . . ?
O22 Eu2 O25 149.8(3) . . ?
O23 Eu2 O22 61.7(3) . . ?
O23 Eu2 O25 112.2(3) . . ?
O24 Eu2 O21 157.9(3) . . ?
O24 Eu2 O22 124.3(3) . . ?
O24 Eu2 O23 63.0(3) . . ?
O24 Eu2 O25 62.8(3) . . ?
O24 Eu2 O26 124.6(3) . . ?
O26 Eu2 O22 107.4(4) . . ?
O26 Eu2 O23 151.0(3) . . ?
O26 Eu2 O25 62.5(3) . . ?
O27 Eu2 O16 142.6(3) . . ?
O27 Eu2 O20 142.0(3) . . ?
O27 Eu2 O21 104.3(3) . . ?
O27 Eu2 O22 75.4(3) . . ?
O27 Eu2 O23 75.7(3) . . ?
O27 Eu2 O24 97.8(3) . . ?
O27 Eu2 O25 74.5(3) . . ?
O27 Eu2 O26 75.5(3) . . ?
I3 I2 I1 173.53(5) . . ?
I4 I5 I6A 178.78(9) . . ?
I6B I5 I4 169.5(3) . . ?
I6B I5 I6A 11.3(4) . . ?
I6B I6A I5 66(2) . . ?
I6A I6B I5 102(3) . . ?
O2 P1 O3 111.6(6) . . ?
O2 P1 O4 110.7(6) . . ?
O2 P1 O10 114.2(5) . . ?
O4 P1 O3 105.4(5) . . ?
O10 P1 O3 103.2(5) . . ?
O10 P1 O4 111.1(6) . . ?
O6 P2 O7 111.7(6) . . ?
O6 P2 O8 113.6(6) . . ?
O6 P2 O9 102.3(6) . . ?
O7 P2 O9 108.8(6) . . ?
O8 P2 O7 110.2(6) . . ?
O8 P2 O9 110.0(6) . . ?
O16 P3 O17 102.8(5) . . ?
O16 P3 O18 113.4(5) . . ?
O16 P3 O19 112.5(6) . . ?
O18 P3 O17 107.7(5) . . ?
O18 P3 O19 111.7(5) . . ?
O19 P3 O17 108.1(5) . . ?
O27 P4 O28 111.0(6) . . ?
O27 P4 O30 104.1(5) . . ?
O28 P4 O30 103.6(5) . . ?
O29 P4 O27 115.7(6) . . ?
O29 P4 O28 110.3(5) . . ?
O29 P4 O30 111.5(5) . . ?
C21 O1 Eu1 122.1(10) . . ?
C21 O1 C22 112.5(15) . . ?
C22 O1 Eu1 113.5(10) . . ?
C1 O3 P1 123.7(8) . . ?
P1 O4 H4 109.5 . . ?
Eu1 O5 H5A 125.8 . . ?
Eu1 O5 H5B 125.6 . . ?
H5A O5 H5B 104.5 . . ?
P2 O6 Eu1 172.3(7) . . ?
P2 O7 H7 109.5 . . ?
C28 O9 P2 124.0(8) . . ?
P1 O10 Eu1 143.6(6) . . ?
C17 O11 Eu1 111.9(10) . . ?
C18 O11 Eu1 118.9(11) . . ?
C18 O11 C17 111.5(13) . . ?
C16 O12 Eu1 122.8(11) . . ?
C27 O12 Eu1 117.8(14) . . ?
C27 O12 C16 111.2(16) . . ?
C25 O13 Eu1 120.1(13) . . ?
C25 O13 C26 108.9(15) . . ?
C26 O13 Eu1 115.3(11) . . ?
C23 O14 Eu1 119.2(10) . . ?
C24 O14 Eu1 115.1(11) . . ?
C24 O14 C23 118.4(15) . . ?
C19 O15 Eu1 113.4(9) . . ?
C20 O15 Eu1 114.9(12) . . ?
C20 O15 C19 113.5(14) . . ?
P3 O16 Eu2 145.2(6) . . ?
C37 O17 P3 121.1(8) . . ?
P3 O19 H19 109.5 . . ?
Eu2 O20 H20A 122.9 . . ?
Eu2 O20 H20B 122.9 . . ?
H20A O20 H20B 104.5 . . ?
C52 O21 Eu2 117.1(9) . . ?
C52 O21 C53 111.0(14) . . ?
C53 O21 Eu2 118.4(10) . . ?
C54 O22 Eu2 114.2(9) . . ?
C55 O22 Eu2 122.4(9) . . ?
C55 O22 C54 114.3(13) . . ?
C56 O23 Eu2 116.4(7) . . ?
C57 O23 Eu2 118.1(8) . . ?
C57 O23 C56 116.0(10) . . ?
C58 O24 Eu2 118.7(9) . . ?
C59 O24 Eu2 119.8(9) . . ?
C59 O24 C58 112.2(13) . . ?
C49 O25 Eu2 118.4(10) . . ?
C60 O25 Eu2 114.6(10) . . ?
C60 O25 C49 112.2(12) . . ?
C50 O26 Eu2 118.3(9) . . ?
C51 O26 Eu2 122.9(12) . . ?
C51 O26 C50 117.7(14) . . ?
P4 O27 Eu2 160.9(6) . . ?
P4 O28 H28 109.5 . . ?
C61 O30 P4 121.8(8) . . ?
H32A O32 H32B 104.5 . . ?
C2 C1 O3 115.7(12) . . ?
C6 C1 O3 117.9(13) . . ?
C6 C1 C2 126.2(14) . . ?
C1 C2 C3 115.0(14) . . ?
C1 C2 C7 122.2(13) . . ?
C3 C2 C7 122.3(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 C3 120.9(15) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(14) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 116.7(14) . . ?
C1 C6 C10 123.3(14) . . ?
C5 C6 C10 119.7(14) . . ?
C2 C7 C8A 102(2) . . ?
C8B C7 C2 115.1(18) . . ?
C8B C7 C8A 40(2) . . ?
C8B C7 C9 95(2) . . ?
C9 C7 C2 109.5(17) . . ?
C9 C7 C8A 134(3) . . ?
C8B C8A C7 58(3) . . ?
C8A C8B C7 82(3) . . ?
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 H10 107.5 . . ?
C6 C10 C12 114.0(14) . . ?
C11 C10 C6 108.4(14) . . ?
C11 C10 H10 107.5 . . ?
C11 C10 C12 111.9(13) . . ?
C12 C10 H10 107.5 . . ?
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 . . ?
O12 C16 H16A 110.6 . . ?
O12 C16 H16B 110.6 . . ?
O12 C16 C17 105.5(14) . . ?
H16A C16 H16B 108.8 . . ?
C17 C16 H16A 110.6 . . ?
C17 C16 H16B 110.6 . . ?
O11 C17 C16 109.3(14) . . ?
O11 C17 H17A 109.8 . . ?
O11 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O11 C18 H18 128.1 . . ?
O11 C18 C19 103.8(16) . . ?
C19 C18 H18 128.1 . . ?
O15 C19 C18 108.2(13) . . ?
O15 C19 H19A 110.1 . . ?
O15 C19 H19B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O15 C20 H20C 110.6 . . ?
O15 C20 H20D 110.6 . . ?
O15 C20 C21 105.5(15) . . ?
H20C C20 H20D 108.8 . . ?
C21 C20 H20C 110.6 . . ?
C21 C20 H20D 110.6 . . ?
O1 C21 C20 106.3(16) . . ?
O1 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
O1 C22 H22A 108.4 . . ?
O1 C22 H22B 108.4 . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 O1 115.6(18) . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
O14 C23 H23A 109.7 . . ?
O14 C23 H23B 109.7 . . ?
C22 C23 O14 110.1(17) . . ?
C22 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O14 C24 H24A 108.4 . . ?
O14 C24 H24B 108.4 . . ?
O14 C24 C25 115.5(16) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
O13 C25 C24 101.1(16) . . ?
O13 C25 H25A 111.6 . . ?
O13 C25 H25B 111.6 . . ?
C24 C25 H25A 111.6 . . ?
C24 C25 H25B 111.6 . . ?
H25A C25 H25B 109.4 . . ?
O13 C26 H26A 110.8 . . ?
O13 C26 H26B 110.8 . . ?
O13 C26 C27 104.7(15) . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 H26A 110.8 . . ?
C27 C26 H26B 110.8 . . ?
O12 C27 C26 115(2) . . ?
O12 C27 H27A 108.4 . . ?
O12 C27 H27B 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C28 C33 C32 120.0 . . ?
C28 C33 C77 119.0(8) . . ?
C32 C33 C77 120.5(8) . . ?
C33 C28 O9 120.2(7) . . ?
C33 C28 C29 120.0 . . ?
C29 C28 O9 119.8(7) . . ?
C28 C29 C34 122.6(9) . . ?
C30 C29 C28 120.0 . . ?
C30 C29 C34 117.4(9) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C29 C34 H34 108.0 . . ?
C29 C34 C35 110.2(15) . . ?
C29 C34 C36 112.8(13) . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C36 C34 C35 109.7(14) . . ?
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 . . ?
C38 C37 O17 118.3(12) . . ?
C42 C37 O17 117.6(12) . . ?
C42 C37 C38 124.0(13) . . ?
C37 C38 C39 117.6(14) . . ?
C37 C38 C43 119.9(13) . . ?
C39 C38 C43 122.2(13) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.9(14) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.8(15) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 118.9 . . ?
C40 C41 C42 122.2(17) . . ?
C42 C41 H41 118.9 . . ?
C37 C42 C41 116.4(14) . . ?
C37 C42 C46 124.1(12) . . ?
C41 C42 C46 119.2(14) . . ?
C38 C43 H43 108.1 . . ?
C38 C43 C45 106.2(12) . . ?
C44 C43 C38 116.1(14) . . ?
C44 C43 H43 108.1 . . ?
C44 C43 C45 109.9(14) . . ?
C45 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 108.7 . . ?
C47 C46 C42 106.7(13) . . ?
C47 C46 H46 108.7 . . ?
C48 C46 C42 111.8(13) . . ?
C48 C46 H46 108.7 . . ?
C48 C46 C47 112.2(16) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O25 C49 H49A 110.3 . . ?
O25 C49 H49B 110.3 . . ?
O25 C49 C50 107.0(13) . . ?
H49A C49 H49B 108.6 . . ?
C50 C49 H49A 110.3 . . ?
C50 C49 H49B 110.3 . . ?
O26 C50 C49 109.3(14) . . ?
O26 C50 H50A 109.8 . . ?
O26 C50 H50B 109.8 . . ?
C49 C50 H50A 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
O26 C51 H51A 110.1 . . ?
O26 C51 H51B 110.1 . . ?
O26 C51 C52 108.1(17) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
O21 C52 C51 110.8(15) . . ?
O21 C52 H52A 109.5 . . ?
O21 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O21 C53 H53A 110.1 . . ?
O21 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 O21 108.1(17) . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
O22 C54 H54A 109.1 . . ?
O22 C54 H54B 109.1 . . ?
C53 C54 O22 112.6(19) . . ?
C53 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
O22 C55 H55A 109.7 . . ?
O22 C55 H55B 109.7 . . ?
O22 C55 C56 109.9(13) . . ?
H55A C55 H55B 108.2 . . ?
C56 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
O23 C56 H56A 109.8 . . ?
O23 C56 H56B 109.8 . . ?
C55 C56 O23 109.6(11) . . ?
C55 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O23 C57 H57A 110.9 . . ?
O23 C57 H57B 110.9 . . ?
O23 C57 C58 104.1(12) . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 H57A 110.9 . . ?
C58 C57 H57B 110.9 . . ?
O24 C58 C57 108.2(13) . . ?
O24 C58 H58A 110.1 . . ?
O24 C58 H58B 110.1 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
O24 C59 H59A 109.8 . . ?
O24 C59 H59B 109.8 . . ?
O24 C59 C60 109.2(15) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.8 . . ?
C60 C59 H59B 109.8 . . ?
O25 C60 C59 106.7(14) . . ?
O25 C60 H60A 110.4 . . ?
O25 C60 H60B 110.4 . . ?
C59 C60 H60A 110.4 . . ?
C59 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C62 C61 O30 118.3(12) . . ?
C62 C61 C66 125.6(13) . . ?
C66 C61 O30 115.9(13) . . ?
C61 C62 C63 116.5(12) . . ?
C61 C62 C67 122.9(13) . . ?
C63 C62 C67 120.5(13) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.1(14) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 119.2 . . ?
C63 C64 C65 121.6(13) . . ?
C65 C64 H64 119.2 . . ?
C64 C65 H65 118.6 . . ?
C64 C65 C66 122.8(13) . . ?
C66 C65 H65 118.6 . . ?
C61 C66 C70 124.4(14) . . ?
C65 C66 C61 113.3(13) . . ?
C65 C66 C70 122.3(13) . . ?
C62 C67 H67 108.0 . . ?
C68 C67 C62 111.8(13) . . ?
C68 C67 H67 108.0 . . ?
C68 C67 C69 112.1(14) . . ?
C69 C67 C62 108.8(13) . . ?
C69 C67 H67 108.0 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 109.0 . . ?
C66 C70 C71 111.7(14) . . ?
C66 C70 C72 108.8(13) . . ?
C71 C70 H70 109.0 . . ?
C71 C70 C72 109.3(13) . . ?
C72 C70 H70 109.0 . . ?
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 . . ?
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 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
C33 C77 H77 108.6 . . ?
C76 C77 C33 112.4(12) . . ?
C76 C77 H77 108.6 . . ?
C76 C77 C78 110.9(14) . . ?
C78 C77 C33 107.8(12) . . ?
C78 C77 H77 108.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O31 C73 C74 111(2) . . ?
C75 C73 O31 161(3) . . ?
C75 C73 C74 83(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
C73 C74 C75 45.8(19) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 141.4 . . ?
C75 C74 H74B 67.4 . . ?
C75 C74 H74C 107.4 . . ?
C73 C75 C74 51.1(19) . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
C74 C75 H75A 75.3 . . ?
C74 C75 H75B 86.9 . . ?
C74 C75 H75C 159.1 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Eu1 O1 C21 C20 30(2) . . . . ?
Eu1 O1 C22 C23 48(2) . . . . ?
Eu1 O11 C17 C16 -49.9(15) . . . . ?
Eu1 O11 C18 C19 52.7(16) . . . . ?
Eu1 O12 C16 C17 -34.5(17) . . . . ?
Eu1 O12 C27 C26 -34(2) . . . . ?
Eu1 O13 C25 C24 50.6(17) . . . . ?
Eu1 O13 C26 C27 -42.7(17) . . . . ?
Eu1 O14 C23 C22 24(2) . . . . ?
Eu1 O14 C24 C25 36.5(19) . . . . ?
Eu1 O15 C19 C18 44.1(14) . . . . ?
Eu1 O15 C20 C21 60.2(18) . . . . ?
Eu2 O21 C52 C51 -45.1(18) . . . . ?
Eu2 O21 C53 C54 -41(3) . . . . ?
Eu2 O22 C54 C53 -44(2) . . . . ?
Eu2 O22 C55 C56 30.1(16) . . . . ?
Eu2 O23 C56 C55 47.0(14) . . . . ?
Eu2 O23 C57 C58 -47.5(14) . . . . ?
Eu2 O24 C58 C57 -44.2(16) . . . . ?
Eu2 O24 C59 C60 -37.0(17) . . . . ?
Eu2 O25 C49 C50 37.2(16) . . . . ?
Eu2 O25 C60 C59 -51.1(15) . . . . ?
Eu2 O26 C50 C49 48.7(15) . . . . ?
Eu2 O26 C51 C52 -30(2) . . . . ?
P1 O3 C1 C2 97.5(13) . . . . ?
P1 O3 C1 C6 -86.4(14) . . . . ?
P2 O9 C28 C33 -91.2(9) . . . . ?
P2 O9 C28 C29 91.6(10) . . . . ?
P3 O17 C37 C38 -93.2(14) . . . . ?
P3 O17 C37 C42 87.4(14) . . . . ?
P4 O30 C61 C62 90.9(13) . . . . ?
P4 O30 C61 C66 -94.7(13) . . . . ?
O1 C22 C23 O14 -48(3) . . . . ?
O2 P1 O3 C1 47.4(12) . . . . ?
O2 P1 O10 Eu1 -17.7(13) . . . . ?
O3 P1 O10 Eu1 -139.0(10) . . . . ?
O3 C1 C2 C3 176.7(12) . . . . ?
O3 C1 C2 C7 5(2) . . . . ?
O3 C1 C6 C5 -175.3(12) . . . . ?
O3 C1 C6 C10 -1(2) . . . . ?
O4 P1 O3 C1 -72.9(11) . . . . ?
O4 P1 O10 Eu1 108.5(10) . . . . ?
O6 P2 O9 C28 -178.9(9) . . . . ?
O7 P2 O9 C28 -60.7(10) . . . . ?
O8 P2 O9 C28 60.1(10) . . . . ?
O9 C28 C29 C30 177.1(9) . . . . ?
O9 C28 C29 C34 -0.5(12) . . . . ?
O10 P1 O3 C1 170.5(10) . . . . ?
O11 C18 C19 O15 -61.6(16) . . . . ?
O12 C16 C17 O11 53.5(17) . . . . ?
O13 C26 C27 O12 50(2) . . . . ?
O14 C24 C25 O13 -55(2) . . . . ?
O15 C20 C21 O1 -56(2) . . . . ?
O16 P3 O17 C37 -179.9(9) . . . . ?
O17 P3 O16 Eu2 94.6(10) . . . . ?
O17 C37 C38 C39 176.4(12) . . . . ?
O17 C37 C38 C43 -10(2) . . . . ?
O17 C37 C42 C41 -177.1(12) . . . . ?
O17 C37 C42 C46 10(2) . . . . ?
O18 P3 O16 Eu2 -21.4(12) . . . . ?
O18 P3 O17 C37 -59.9(10) . . . . ?
O19 P3 O16 Eu2 -149.4(9) . . . . ?
O19 P3 O17 C37 61.0(11) . . . . ?
O21 C53 C54 O22 55(3) . . . . ?
O22 C55 C56 O23 -47.8(16) . . . . ?
O23 C57 C58 O24 56.9(16) . . . . ?
O24 C59 C60 O25 56.1(18) . . . . ?
O25 C49 C50 O26 -54.0(18) . . . . ?
O26 C51 C52 O21 47(2) . . . . ?
O27 P4 O30 C61 -179.7(10) . . . . ?
O28 P4 O27 Eu2 90.9(18) . . . . ?
O28 P4 O30 C61 64.2(11) . . . . ?
O29 P4 O27 Eu2 -142.6(16) . . . . ?
O29 P4 O30 C61 -54.3(11) . . . . ?
O30 P4 O27 Eu2 -19.9(19) . . . . ?
O30 C61 C62 C63 178.3(12) . . . . ?
O30 C61 C62 C67 1(2) . . . . ?
O30 C61 C66 C65 -179.2(11) . . . . ?
O30 C61 C66 C70 0(2) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C1 C2 C7 C8A -128(2) . . . . ?
C1 C2 C7 C8B -167(2) . . . . ?
C1 C2 C7 C9 87(2) . . . . ?
C1 C6 C10 C11 -73.2(19) . . . . ?
C1 C6 C10 C12 161.6(15) . . . . ?
C2 C1 C6 C5 0(2) . . . . ?
C2 C1 C6 C10 174.4(14) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C7 C8A C8B -115(3) . . . . ?
C2 C7 C8B C8A 78(4) . . . . ?
C3 C2 C7 C8A 62(3) . . . . ?
C3 C2 C7 C8B 22(3) . . . . ?
C3 C2 C7 C9 -84(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C1 -2(2) . . . . ?
C4 C5 C6 C10 -175.9(14) . . . . ?
C5 C6 C10 C11 100.6(17) . . . . ?
C5 C6 C10 C12 -25(2) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
C6 C1 C2 C7 -170.5(15) . . . . ?
C7 C2 C3 C4 170.4(15) . . . . ?
C9 C7 C8A C8B 17(5) . . . . ?
C9 C7 C8B C8A -168(4) . . . . ?
C16 O12 C27 C26 115.8(19) . . . . ?
C17 O11 C18 C19 -174.9(13) . . . . ?
C18 O11 C17 C16 174.2(14) . . . . ?
C19 O15 C20 C21 -167.0(15) . . . . ?
C20 O15 C19 C18 -89.4(16) . . . . ?
C21 O1 C22 C23 -95(2) . . . . ?
C22 O1 C21 C20 170.4(16) . . . . ?
C23 O14 C24 C25 -173.8(16) . . . . ?
C24 O14 C23 C22 -124.2(18) . . . . ?
C25 O13 C26 C27 178.8(16) . . . . ?
C26 O13 C25 C24 -173.3(14) . . . . ?
C27 O12 C16 C17 177.9(17) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C28 C29 C34 -177.7(11) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C28 C33 C77 C76 160.9(11) . . . . ?
C28 C33 C77 C78 -76.6(12) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C34 C35 114.0(13) . . . . ?
C28 C29 C34 C36 -122.9(12) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C35 -63.7(14) . . . . ?
C30 C29 C34 C36 59.3(16) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C32 C33 C28 O9 -177.1(9) . . . . ?
C32 C33 C28 C29 0.0 . . . . ?
C32 C33 C77 C76 -27.5(15) . . . . ?
C32 C33 C77 C78 95.0(12) . . . . ?
C34 C29 C30 C31 177.8(10) . . . . ?
C37 C38 C39 C40 2(2) . . . . ?
C37 C38 C43 C44 156.3(15) . . . . ?
C37 C38 C43 C45 -81.3(17) . . . . ?
C37 C42 C46 C47 95.0(19) . . . . ?
C37 C42 C46 C48 -141.9(16) . . . . ?
C38 C37 C42 C41 4(2) . . . . ?
C38 C37 C42 C46 -169.5(14) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C39 C38 C43 C44 -31(2) . . . . ?
C39 C38 C43 C45 91.6(16) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C40 C41 C42 C37 -1(2) . . . . ?
C40 C41 C42 C46 172.6(14) . . . . ?
C41 C42 C46 C47 -77.9(19) . . . . ?
C41 C42 C46 C48 45(2) . . . . ?
C42 C37 C38 C39 -4(2) . . . . ?
C42 C37 C38 C43 169.0(13) . . . . ?
C43 C38 C39 C40 -170.8(13) . . . . ?
C49 O25 C60 C59 170.2(14) . . . . ?
C50 O26 C51 C52 162.6(14) . . . . ?
C51 O26 C50 C49 -142.9(16) . . . . ?
C52 O21 C53 C54 178.9(19) . . . . ?
C53 O21 C52 C51 95(2) . . . . ?
C54 O22 C55 C56 175.0(14) . . . . ?
C55 O22 C54 C53 168.4(18) . . . . ?
C56 O23 C57 C58 167.3(11) . . . . ?
C57 O23 C56 C55 -167.2(13) . . . . ?
C58 O24 C59 C60 176.7(13) . . . . ?
C59 O24 C58 C57 102.6(15) . . . . ?
C60 O25 C49 C50 174.3(14) . . . . ?
C61 C62 C63 C64 -2(2) . . . . ?
C61 C62 C67 C68 -139.1(15) . . . . ?
C61 C62 C67 C69 96.5(17) . . . . ?
C61 C66 C70 C71 124.7(16) . . . . ?
C61 C66 C70 C72 -114.5(16) . . . . ?
C62 C61 C66 C65 -5(2) . . . . ?
C62 C61 C66 C70 173.9(14) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C62 C67 C68 44(2) . . . . ?
C63 C62 C67 C69 -80.4(18) . . . . ?
C63 C64 C65 C66 -1(2) . . . . ?
C64 C65 C66 C61 3(2) . . . . ?
C64 C65 C66 C70 -175.7(14) . . . . ?
C65 C66 C70 C71 -56.3(19) . . . . ?
C65 C66 C70 C72 64.5(19) . . . . ?
C66 C61 C62 C63 4(2) . . . . ?
C66 C61 C62 C67 -172.6(13) . . . . ?
C67 C62 C63 C64 175.5(14) . . . . ?
C77 C33 C28 O9 -5.4(11) . . . . ?
C77 C33 C28 C29 171.7(9) . . . . ?
C77 C33 C32 C31 -171.6(10) . . . . ?
O31 C73 C74 C75 166(4) . . . . ?
O31 C73 C75 C74 -137(9) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.0006(2)
2 -0.0006(2)

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

data_adi-410-pr-crown-dipp-re
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj3w
_database_code_depnum_ccdc_archive 'CCDC 2257888'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;Jengraimukh college
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'Pr Crown'
_chemical_formula_moiety         'C96 H151 O36 P6 Pr2, I3, 2(C2 H6 O)'
_chemical_formula_sum            'C100 H163 I3 O38 P6 Pr2'
_chemical_formula_weight         2821.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pr C O P I '
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'
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.33192(19)
_cell_length_b                   15.0410(2)
_cell_length_c                   17.6013(2)
_cell_angle_alpha                111.8356(12)
_cell_angle_beta                 90.6420(10)
_cell_angle_gamma                111.7694(12)
_cell_volume                     3221.52(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    69204
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6950
_cell_measurement_theta_min      2.2880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80682
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1434
_exptl_crystal_preparation       'In the manuscript'
_exptl_crystal_recrystallization_method 'In the manuscript'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            121284
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  58.00   1.00   10.00    --    5.00 -21.00 -31.00  142
  2  ω    -68.00  75.00   1.00   10.00    --  -14.30  21.00 134.00  143
  3  ω   -104.00  24.00   1.00   10.00    --  -14.30 -72.00 -30.00  128
  4  ω    -48.00  75.00   1.00   10.00    --  -14.30  38.00 150.00  123
  5  ω   -104.00  21.00   1.00   10.00    --  -14.30 -57.00-150.00  125
  6  ω    -48.00  75.00   1.00   10.00    --  -14.30  38.00  90.00  123
  7  ω   -104.00  24.00   1.00   10.00    --  -14.30 -72.00-180.00  128
  8  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00   0.00  128
  9  ω   -104.00  21.00   1.00   10.00    --  -14.30 -57.00  30.00  125
 10  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00 150.00  128
 11  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00  30.00  128
 12  ω    -53.00  75.00   1.00   10.00    --  -14.30  72.00 -90.00  128
 13  ω    -53.00  50.00   1.00   10.00    --  -14.30  72.00-150.00  103
 14  ω    -50.00  75.00   1.00   10.00    --  -14.30  57.00 -90.00  125
;
_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      0.0455194000
_diffrn_orient_matrix_UB_12      0.0325649000
_diffrn_orient_matrix_UB_13      -0.0081217000
_diffrn_orient_matrix_UB_21      -0.0263892000
_diffrn_orient_matrix_UB_22      0.0272704000
_diffrn_orient_matrix_UB_23      -0.0094273000
_diffrn_orient_matrix_UB_31      0.0126179000
_diffrn_orient_matrix_UB_32      0.0357818000
_diffrn_orient_matrix_UB_33      0.0422846000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          Manuscript
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10770
_reflns_number_total             11252
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (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  (Sheldrick, 2015)'
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+6.6962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_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. Others
 Fixed Sof: H12(0.5) I2A(0.65) I2B(0.35)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22), C31(H31), C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B), C44(H44A,
 H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B),
 C50(H50A,H50B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16A), C17(H17), C27(H27), C28(H28),
 C29(H29), C40(H40), C41(H41), C42(H42)
3.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), C49(H49A,H49B,H49C)
3.e Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12), O16(H16), O19(H19A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pr1 Pr 0.31924(2) 0.70292(2) 0.73438(2) 0.02719(7) Uani 1 1 d . . . . .
P1 P 0.36069(6) 0.94229(6) 0.92241(5) 0.02734(18) Uani 1 1 d . . . . .
P2 P 0.13115(6) 0.45955(6) 0.55530(5) 0.02870(18) Uani 1 1 d . . . . .
P3 P 0.44141(6) 0.52784(6) 0.60874(5) 0.02693(17) Uani 1 1 d . . . . .
O1 O 0.14502(18) 0.67822(19) 0.79122(16) 0.0393(6) Uani 1 1 d . . . . .
O2 O 0.1974(3) 0.7697(3) 0.68331(19) 0.0606(8) Uani 1 1 d . . . . .
O3 O 0.3470(2) 0.7455(2) 0.60243(17) 0.0496(7) Uani 1 1 d . . . . .
O4 O 0.50270(19) 0.8213(2) 0.72497(16) 0.0414(6) Uani 1 1 d . . . . .
O5 O 0.47527(18) 0.75360(19) 0.84657(15) 0.0358(5) Uani 1 1 d . . . . .
O6 O 0.2856(2) 0.6271(2) 0.84609(16) 0.0398(6) Uani 1 1 d . . . . .
O7 O 0.35096(18) 0.86776(18) 0.83465(15) 0.0354(5) Uani 1 1 d . . . . .
O8 O 0.43850(18) 1.05164(17) 0.94620(15) 0.0329(5) Uani 1 1 d . . . . .
O9 O 0.37672(17) 0.89727(18) 0.98613(15) 0.0329(5) Uani 1 1 d . . . . .
H9 H 0.439419 0.915878 1.000516 0.049 Uiso 1 1 calc R U . . .
O10 O 0.24727(17) 0.93716(17) 0.92642(14) 0.0315(5) Uani 1 1 d . . . . .
O11 O 0.18187(18) 0.54694(18) 0.63768(15) 0.0367(5) Uani 1 1 d . . . . .
O12 O 0.02607(18) 0.44359(19) 0.52206(17) 0.0387(6) Uani 1 1 d . . . . .
H12 H 0.030782 0.490624 0.505643 0.058 Uiso 0.5 1 calc R U P . .
O13 O 0.12136(17) 0.35633(17) 0.56664(14) 0.0299(5) Uani 1 1 d . . . . .
O14 O 0.1981(2) 0.4690(2) 0.48757(17) 0.0350(6) Uani 1 1 d . . . . .
O15 O 0.39905(17) 0.58678(17) 0.67712(14) 0.0310(5) Uani 1 1 d . . . . .
O16 O 0.55026(17) 0.60543(18) 0.60876(14) 0.0320(5) Uani 1 1 d . . . . .
H16 H 0.570163 0.578852 0.564518 0.048 Uiso 1 1 calc R U . . .
O17 O 0.37769(17) 0.47350(18) 0.52314(14) 0.0310(5) Uani 1 1 d . . . . .
O18 O 0.45533(18) 0.43631(18) 0.62701(14) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.2189(3) 1.0111(3) 0.9853(2) 0.0318(7) Uani 1 1 d . . . . .
C2 C 0.2238(3) 1.0981(3) 0.9708(2) 0.0380(8) Uani 1 1 d . . . . .
C3 C 0.1919(3) 1.1685(3) 1.0296(3) 0.0457(9) Uani 1 1 d . . . . .
H3 H 0.195628 1.229587 1.023139 0.055 Uiso 1 1 calc R U . . .
C4 C 0.1549(3) 1.1505(3) 1.0970(3) 0.0511(10) Uani 1 1 d . . . . .
H4 H 0.134879 1.199966 1.136841 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1468(3) 1.0617(3) 1.1071(3) 0.0443(9) Uani 1 1 d . . . . .
H5 H 0.119548 1.049893 1.153115 0.053 Uiso 1 1 calc R U . . .
C6 C 0.1779(3) 0.9888(3) 1.0511(2) 0.0354(8) Uani 1 1 d . . . . .
C7 C 0.2539(3) 1.1116(3) 0.8923(2) 0.0428(9) Uani 1 1 d . . . . .
H7 H 0.278066 1.055846 0.861329 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1602(4) 1.0946(5) 0.8367(3) 0.0704(14) Uani 1 1 d . . . . .
H8A H 0.105733 1.026334 0.826334 0.106 Uiso 1 1 calc R U . . .
H8B H 0.178616 1.096731 0.783764 0.106 Uiso 1 1 calc R U . . .
H8C H 0.136402 1.149986 0.864551 0.106 Uiso 1 1 calc R U . . .
C9 C 0.3403(4) 1.2166(4) 0.9097(3) 0.0641(13) Uani 1 1 d . . . . .
H9A H 0.319766 1.273070 0.941854 0.096 Uiso 1 1 calc R U . . .
H9B H 0.356205 1.221526 0.856997 0.096 Uiso 1 1 calc R U . . .
H9C H 0.400850 1.223051 0.941432 0.096 Uiso 1 1 calc R U . . .
C10 C 0.1596(3) 0.8851(3) 1.0556(3) 0.0423(9) Uani 1 1 d . . . . .
H10 H 0.220941 0.869596 1.041694 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0688(3) 0.7997(3) 0.9898(3) 0.0557(11) Uani 1 1 d . . . . .
H11A H 0.008123 0.814682 1.000637 0.084 Uiso 1 1 calc R U . . .
H11B H 0.056937 0.732002 0.991518 0.084 Uiso 1 1 calc R U . . .
H11C H 0.082637 0.797189 0.934821 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1431(4) 0.8833(4) 1.1404(3) 0.0649(13) Uani 1 1 d . . . . .
H12A H 0.200093 0.941201 1.182960 0.097 Uiso 1 1 calc R U . . .
H12B H 0.139252 0.816660 1.139974 0.097 Uiso 1 1 calc R U . . .
H12C H 0.079262 0.890790 1.152874 0.097 Uiso 1 1 calc R U . . .
C13 C 0.0470(3) 0.2546(2) 0.5229(2) 0.0320(7) Uani 1 1 d . . . . .
C14 C -0.0375(3) 0.2207(3) 0.5606(2) 0.0384(8) Uani 1 1 d . . . . .
C15 C -0.1102(3) 0.1188(3) 0.5173(3) 0.0527(10) Uani 1 1 d . . . . .
H15 H -0.169429 0.093809 0.539954 0.063 Uiso 1 1 calc R U . . .
C16 C -0.0981(4) 0.0536(3) 0.4426(3) 0.0629(13) Uani 1 1 d . . . . .
H16A H -0.149533 -0.014901 0.413647 0.076 Uiso 1 1 calc R U . . .
C17 C -0.0120(4) 0.0870(3) 0.4097(3) 0.0545(11) Uani 1 1 d . . . . .
H17 H -0.004124 0.040398 0.358720 0.065 Uiso 1 1 calc R U . . .
C18 C 0.0645(3) 0.1883(3) 0.4496(2) 0.0399(8) Uani 1 1 d . . . . .
C19 C -0.0480(3) 0.2889(3) 0.6459(2) 0.0429(9) Uani 1 1 d . . . . .
H19 H 0.018947 0.350332 0.671198 0.051 Uiso 1 1 calc R U . . .
C20 C -0.0716(4) 0.2310(4) 0.7038(3) 0.0624(13) Uani 1 1 d . . . . .
H20A H -0.140022 0.174361 0.683459 0.094 Uiso 1 1 calc R U . . .
H20B H -0.068698 0.280136 0.760060 0.094 Uiso 1 1 calc R U . . .
H20C H -0.021240 0.201577 0.704789 0.094 Uiso 1 1 calc R U . . .
C21 C -0.1289(4) 0.3312(4) 0.6412(3) 0.0613(12) Uani 1 1 d . . . . .
H21A H -0.108669 0.376050 0.610523 0.092 Uiso 1 1 calc R U . . .
H21B H -0.135288 0.372135 0.697589 0.092 Uiso 1 1 calc R U . . .
H21C H -0.194603 0.272634 0.612648 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1634(3) 0.2205(3) 0.4160(2) 0.0452(9) Uani 1 1 d . . . . .
H22 H 0.213241 0.287813 0.459794 0.054 Uiso 1 1 calc R U . . .
C23 C 0.1486(4) 0.2398(4) 0.3385(3) 0.0565(11) Uani 1 1 d . . . . .
H23A H 0.099919 0.174939 0.294385 0.085 Uiso 1 1 calc R U . . .
H23B H 0.214101 0.262602 0.319758 0.085 Uiso 1 1 calc R U . . .
H23C H 0.122129 0.294298 0.351475 0.085 Uiso 1 1 calc R U . . .
C24 C 0.2101(4) 0.1393(4) 0.3977(4) 0.0732(15) Uani 1 1 d . . . . .
H24A H 0.212919 0.122081 0.445952 0.110 Uiso 1 1 calc R U . . .
H24B H 0.279210 0.168304 0.386360 0.110 Uiso 1 1 calc R U . . .
H24C H 0.167907 0.075833 0.349207 0.110 Uiso 1 1 calc R U . . .
C25 C 0.4783(3) 0.4419(3) 0.7069(2) 0.0313(7) Uani 1 1 d . . . . .
C26 C 0.5798(3) 0.4756(3) 0.7411(2) 0.0379(8) Uani 1 1 d . . . . .
C27 C 0.5994(3) 0.4812(3) 0.8206(3) 0.0467(9) Uani 1 1 d . . . . .
H27 H 0.667935 0.505495 0.846120 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5214(3) 0.4523(3) 0.8632(3) 0.0489(10) Uani 1 1 d . . . . .
H28 H 0.536510 0.459330 0.918358 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4213(3) 0.4133(3) 0.8257(2) 0.0422(9) Uani 1 1 d . . . . .
H29 H 0.367914 0.390763 0.854503 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3975(3) 0.4065(3) 0.7464(2) 0.0356(8) Uani 1 1 d . . . . .
C31 C 0.6640(3) 0.4943(3) 0.6891(3) 0.0433(9) Uani 1 1 d . . . . .
H31 H 0.655511 0.539337 0.662032 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7712(3) 0.5488(4) 0.7397(3) 0.0605(12) Uani 1 1 d . . . . .
H32A H 0.778322 0.614680 0.784895 0.091 Uiso 1 1 calc R U . . .
H32B H 0.821125 0.563571 0.703721 0.091 Uiso 1 1 calc R U . . .
H32C H 0.783011 0.503368 0.763110 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6512(3) 0.3898(4) 0.6210(3) 0.0542(11) Uani 1 1 d . . . . .
H33A H 0.661621 0.345351 0.646286 0.081 Uiso 1 1 calc R U . . .
H33B H 0.701445 0.401802 0.584694 0.081 Uiso 1 1 calc R U . . .
H33C H 0.582273 0.355007 0.588346 0.081 Uiso 1 1 calc R U . . .
C34 C 0.2883(3) 0.3570(3) 0.7020(3) 0.0440(9) Uani 1 1 d . . . . .
H34 H 0.280859 0.401257 0.673781 0.053 Uiso 1 1 calc R U . . .
C35 C 0.2105(3) 0.3506(4) 0.7610(3) 0.0627(13) Uani 1 1 d . . . . .
H35A H 0.212081 0.302488 0.785851 0.094 Uiso 1 1 calc R U . . .
H35B H 0.142108 0.324792 0.729906 0.094 Uiso 1 1 calc R U . . .
H35C H 0.227712 0.420267 0.805065 0.094 Uiso 1 1 calc R U . . .
C36 C 0.2652(4) 0.2489(4) 0.6357(3) 0.0657(13) Uani 1 1 d . . . . .
H36A H 0.312006 0.254379 0.595897 0.099 Uiso 1 1 calc R U . . .
H36B H 0.194766 0.218051 0.606673 0.099 Uiso 1 1 calc R U . . .
H36C H 0.273890 0.204437 0.661698 0.099 Uiso 1 1 calc R U . . .
C37 C 0.1919(3) 0.6127(3) 0.8793(3) 0.0519(11) Uani 1 1 d . . . . .
H37A H 0.201267 0.676301 0.929104 0.062 Uiso 1 1 calc R U . . .
H37B H 0.172957 0.552993 0.895862 0.062 Uiso 1 1 calc R U . . .
C38 C 0.1102(3) 0.5920(3) 0.8148(3) 0.0518(11) Uani 1 1 d . . . . .
H38A H 0.097170 0.525910 0.766267 0.062 Uiso 1 1 calc R U . . .
H38B H 0.046116 0.586068 0.837253 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0671(3) 0.6847(4) 0.7434(3) 0.0570(12) Uani 1 1 d . . . . .
H39A H 0.011514 0.690677 0.775206 0.068 Uiso 1 1 calc R U . . .
H39B H 0.037772 0.621605 0.690632 0.068 Uiso 1 1 calc R U . . .
C40 C 0.1182(4) 0.7794(4) 0.7270(3) 0.0580(11) Uani 1 1 d . . . . .
H40 H 0.100170 0.837755 0.743617 0.070 Uiso 1 1 calc R U . . .
C41 C 0.1944(5) 0.7694(7) 0.6067(5) 0.112(3) Uani 1 1 d . . . . .
H41 H 0.133830 0.761644 0.577435 0.134 Uiso 1 1 calc R U . . .
C42 C 0.2819(5) 0.7809(6) 0.5720(4) 0.0852(18) Uani 1 1 d . . . . .
H42 H 0.296916 0.809618 0.531566 0.102 Uiso 1 1 calc R U . . .
C43 C 0.4503(4) 0.7883(4) 0.5894(3) 0.0591(12) Uani 1 1 d . . . . .
H43A H 0.452765 0.818263 0.547658 0.071 Uiso 1 1 calc R U . . .
H43B H 0.475548 0.732049 0.567980 0.071 Uiso 1 1 calc R U . . .
C44 C 0.5160(3) 0.8707(3) 0.6687(3) 0.0531(10) Uani 1 1 d . . . . .
H44A H 0.588313 0.897373 0.661672 0.064 Uiso 1 1 calc R U . . .
H44B H 0.494796 0.929923 0.688901 0.064 Uiso 1 1 calc R U . . .
C45 C 0.5802(3) 0.8744(3) 0.7973(3) 0.0479(10) Uani 1 1 d . . . . .
H45A H 0.567254 0.932029 0.839454 0.057 Uiso 1 1 calc R U . . .
H45B H 0.648024 0.904366 0.782714 0.057 Uiso 1 1 calc R U . . .
C46 C 0.5767(3) 0.7959(3) 0.8300(3) 0.0465(10) Uani 1 1 d . . . . .
H46A H 0.592297 0.739704 0.788674 0.056 Uiso 1 1 calc R U . . .
H46B H 0.627368 0.829269 0.881649 0.056 Uiso 1 1 calc R U . . .
C47 C 0.4637(3) 0.6736(3) 0.8755(2) 0.0433(9) Uani 1 1 d . . . . .
H47A H 0.521879 0.697533 0.919397 0.052 Uiso 1 1 calc R U . . .
H47B H 0.460877 0.609570 0.829189 0.052 Uiso 1 1 calc R U . . .
C48 C 0.3669(3) 0.6518(3) 0.9090(2) 0.0463(9) Uani 1 1 d . . . . .
H48A H 0.352431 0.592255 0.925151 0.056 Uiso 1 1 calc R U . . .
H48B H 0.372840 0.713892 0.958916 0.056 Uiso 1 1 calc R U . . .
I1 I 0.000000 0.500000 1.000000 0.04796(11) Uani 1 2 d S . P . .
I2A I 0.16919(13) 0.44463(14) 1.01397(11) 0.0937(6) Uani 0.65 1 d . . P . .
I2B I 0.17451(15) 0.43988(11) 1.00907(9) 0.0318(3) Uani 0.35 1 d . . P . .
O19 O 0.5161(3) 1.1091(3) 0.8135(2) 0.0766(10) Uani 1 1 d . . . . .
H19A H 0.484038 1.093913 0.849680 0.115 Uiso 1 1 calc R U . . .
C49 C 0.6653(7) 1.2333(6) 0.7927(5) 0.116(3) Uani 1 1 d . . . . .
H49A H 0.622577 1.243805 0.755844 0.174 Uiso 1 1 calc R U . . .
H49B H 0.686261 1.177413 0.759772 0.174 Uiso 1 1 calc R U . . .
H49C H 0.725930 1.298298 0.821608 0.174 Uiso 1 1 calc R U . . .
C50 C 0.6072(6) 1.2037(5) 0.8537(4) 0.0880(19) Uani 1 1 d . . . . .
H50A H 0.650431 1.192945 0.890782 0.106 Uiso 1 1 calc R U . . .
H50B H 0.588248 1.261294 0.888236 0.106 Uiso 1 1 calc R U . . .
H2 H 0.241(4) 0.469(4) 0.496(3) 0.051(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O1 2.649(2) . ?
Pr1 O2 2.608(3) . ?
Pr1 O3 2.627(3) . ?
Pr1 O4 2.620(2) . ?
Pr1 O5 2.645(2) . ?
Pr1 O6 2.584(2) . ?
Pr1 O7 2.315(2) . ?
Pr1 O11 2.410(2) . ?
Pr1 O15 2.361(2) . ?
P1 O7 1.501(2) . ?
P1 O8 1.497(2) . ?
P1 O9 1.563(2) . ?
P1 O10 1.602(2) . ?
P2 O11 1.486(2) . ?
P2 O12 1.508(2) . ?
P2 O13 1.594(2) . ?
P2 O14 1.554(3) . ?
P2 H2 1.89(5) . ?
P3 O15 1.492(2) . ?
P3 O16 1.564(2) . ?
P3 O17 1.507(2) . ?
P3 O18 1.603(2) . ?
O1 C38 1.424(5) . ?
O1 C39 1.444(5) . ?
O2 C40 1.400(6) . ?
O2 C41 1.346(7) . ?
O3 C42 1.418(6) . ?
O3 C43 1.439(6) . ?
O4 C44 1.421(5) . ?
O4 C45 1.430(5) . ?
O5 C46 1.437(5) . ?
O5 C47 1.429(5) . ?
O6 C37 1.444(5) . ?
O6 C48 1.438(5) . ?
O9 H9 0.8400 . ?
O10 C1 1.401(4) . ?
O12 H12 0.8400 . ?
O13 C13 1.402(4) . ?
O14 H2 0.62(5) . ?
O16 H16 0.8400 . ?
O18 C25 1.405(4) . ?
C1 C2 1.401(5) . ?
C1 C6 1.398(5) . ?
C2 C3 1.399(5) . ?
C2 C7 1.515(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 C10 1.516(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.535(6) . ?
C7 C9 1.517(6) . ?
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 H10 1.0000 . ?
C10 C11 1.518(6) . ?
C10 C12 1.523(6) . ?
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 1.407(5) . ?
C13 C18 1.399(5) . ?
C14 C15 1.394(6) . ?
C14 C19 1.517(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(7) . ?
C16 H16A 0.9500 . ?
C16 C17 1.371(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.402(6) . ?
C18 C22 1.521(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.537(6) . ?
C19 C21 1.529(6) . ?
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 1.525(6) . ?
C22 C24 1.536(6) . ?
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 1.394(5) . ?
C25 C30 1.394(5) . ?
C26 C27 1.389(6) . ?
C26 C31 1.528(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(5) . ?
C30 C34 1.512(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.522(6) . ?
C31 C33 1.524(6) . ?
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 1.534(6) . ?
C34 C36 1.515(6) . ?
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 1.482(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.479(7) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.383(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.479(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.481(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.484(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
I1 I2A 2.8758(17) . ?
I1 I2A 2.8758(17) 2_567 ?
I1 I2B 2.979(2) . ?
I1 I2B 2.979(2) 2_567 ?
O19 H19A 0.8400 . ?
O19 C50 1.444(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.464(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?

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 Pr1 O1 61.72(10) . . ?
O2 Pr1 O3 60.80(10) . . ?
O2 Pr1 O4 105.28(10) . . ?
O2 Pr1 O5 145.33(9) . . ?
O3 Pr1 O1 120.54(9) . . ?
O3 Pr1 O5 121.34(8) . . ?
O4 Pr1 O1 151.51(8) . . ?
O4 Pr1 O3 61.07(8) . . ?
O4 Pr1 O5 60.86(8) . . ?
O5 Pr1 O1 114.07(8) . . ?
O6 Pr1 O1 61.85(8) . . ?
O6 Pr1 O2 123.39(9) . . ?
O6 Pr1 O3 169.74(9) . . ?
O6 Pr1 O4 122.36(8) . . ?
O6 Pr1 O5 61.55(8) . . ?
O7 Pr1 O1 76.48(8) . . ?
O7 Pr1 O2 73.10(9) . . ?
O7 Pr1 O3 100.22(9) . . ?
O7 Pr1 O4 75.38(8) . . ?
O7 Pr1 O5 72.60(8) . . ?
O7 Pr1 O6 90.04(8) . . ?
O7 Pr1 O11 141.28(8) . . ?
O7 Pr1 O15 141.69(8) . . ?
O11 Pr1 O1 69.33(8) . . ?
O11 Pr1 O2 75.03(10) . . ?
O11 Pr1 O3 82.59(9) . . ?
O11 Pr1 O4 134.87(8) . . ?
O11 Pr1 O5 138.29(8) . . ?
O11 Pr1 O6 89.50(9) . . ?
O15 Pr1 O1 132.25(8) . . ?
O15 Pr1 O2 138.60(9) . . ?
O15 Pr1 O3 86.03(9) . . ?
O15 Pr1 O4 74.96(8) . . ?
O15 Pr1 O5 72.00(8) . . ?
O15 Pr1 O6 85.79(8) . . ?
O15 Pr1 O11 76.83(8) . . ?
O7 P1 O9 111.52(14) . . ?
O7 P1 O10 102.45(13) . . ?
O8 P1 O7 115.23(14) . . ?
O8 P1 O9 111.13(14) . . ?
O8 P1 O10 112.32(13) . . ?
O9 P1 O10 103.24(13) . . ?
O11 P2 O12 116.93(15) . . ?
O11 P2 O13 105.33(14) . . ?
O11 P2 O14 111.59(15) . . ?
O11 P2 H2 101.7(16) . . ?
O12 P2 O13 107.68(13) . . ?
O12 P2 O14 107.56(16) . . ?
O12 P2 H2 125.1(16) . . ?
O13 P2 H2 97.0(16) . . ?
O14 P2 O13 107.29(14) . . ?
O14 P2 H2 17.7(15) . . ?
O15 P3 O16 107.62(13) . . ?
O15 P3 O17 116.49(13) . . ?
O15 P3 O18 110.06(13) . . ?
O16 P3 O18 106.93(13) . . ?
O17 P3 O16 110.64(13) . . ?
O17 P3 O18 104.73(13) . . ?
C38 O1 Pr1 112.3(2) . . ?
C38 O1 C39 114.6(3) . . ?
C39 O1 Pr1 116.1(2) . . ?
C40 O2 Pr1 118.1(3) . . ?
C41 O2 Pr1 120.3(3) . . ?
C41 O2 C40 119.6(4) . . ?
C42 O3 Pr1 121.1(3) . . ?
C42 O3 C43 113.3(4) . . ?
C43 O3 Pr1 117.4(2) . . ?
C44 O4 Pr1 120.2(2) . . ?
C44 O4 C45 115.2(3) . . ?
C45 O4 Pr1 118.6(2) . . ?
C46 O5 Pr1 118.5(2) . . ?
C47 O5 Pr1 113.2(2) . . ?
C47 O5 C46 110.7(3) . . ?
C37 O6 Pr1 120.2(2) . . ?
C48 O6 Pr1 121.3(2) . . ?
C48 O6 C37 109.7(3) . . ?
P1 O7 Pr1 152.43(15) . . ?
P1 O9 H9 109.5 . . ?
C1 O10 P1 126.2(2) . . ?
P2 O11 Pr1 155.08(15) . . ?
P2 O12 H12 109.5 . . ?
C13 O13 P2 127.1(2) . . ?
P2 O14 H2 113(5) . . ?
P3 O15 Pr1 152.84(14) . . ?
P3 O16 H16 109.5 . . ?
C25 O18 P3 124.3(2) . . ?
O10 C1 C2 118.2(3) . . ?
C6 C1 O10 118.1(3) . . ?
C6 C1 C2 123.4(3) . . ?
C1 C2 C7 122.1(3) . . ?
C3 C2 C1 116.6(3) . . ?
C3 C2 C7 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C10 120.6(3) . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C10 122.1(3) . . ?
C2 C7 H7 107.6 . . ?
C2 C7 C8 109.8(4) . . ?
C2 C7 C9 112.9(4) . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C9 C7 C8 111.2(4) . . ?
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 H10 107.8 . . ?
C6 C10 C11 108.7(3) . . ?
C6 C10 C12 114.4(4) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.0(4) . . ?
C12 C10 H10 107.8 . . ?
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 . . ?
O13 C13 C14 117.1(3) . . ?
C18 C13 O13 119.5(3) . . ?
C18 C13 C14 123.0(3) . . ?
C13 C14 C19 122.3(3) . . ?
C15 C14 C13 116.7(4) . . ?
C15 C14 C19 120.9(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.5(4) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 116.6(4) . . ?
C13 C18 C22 122.7(3) . . ?
C17 C18 C22 120.6(4) . . ?
C14 C19 H19 107.6 . . ?
C14 C19 C20 111.9(4) . . ?
C14 C19 C21 112.2(3) . . ?
C20 C19 H19 107.6 . . ?
C21 C19 H19 107.6 . . ?
C21 C19 C20 109.8(4) . . ?
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 107.7 . . ?
C18 C22 C23 111.8(3) . . ?
C18 C22 C24 111.8(4) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 110.0(4) . . ?
C24 C22 H22 107.7 . . ?
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 . . ?
C26 C25 O18 119.0(3) . . ?
C26 C25 C30 122.6(3) . . ?
C30 C25 O18 118.2(3) . . ?
C25 C26 C31 120.6(3) . . ?
C27 C26 C25 117.2(4) . . ?
C27 C26 C31 121.8(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C34 120.7(3) . . ?
C29 C30 C25 117.5(3) . . ?
C29 C30 C34 121.7(3) . . ?
C26 C31 H31 108.2 . . ?
C32 C31 C26 113.6(4) . . ?
C32 C31 H31 108.2 . . ?
C32 C31 C33 109.6(4) . . ?
C33 C31 C26 109.0(3) . . ?
C33 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 107.8 . . ?
C30 C34 C35 113.1(4) . . ?
C30 C34 C36 110.1(3) . . ?
C35 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
C36 C34 C35 110.0(4) . . ?
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 . . ?
O6 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
O6 C37 C38 108.9(3) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.9 . . ?
C38 C37 H37B 109.9 . . ?
O1 C38 C37 106.6(3) . . ?
O1 C38 H38A 110.4 . . ?
O1 C38 H38B 110.4 . . ?
C37 C38 H38A 110.4 . . ?
C37 C38 H38B 110.4 . . ?
H38A C38 H38B 108.6 . . ?
O1 C39 H39A 110.6 . . ?
O1 C39 H39B 110.6 . . ?
O1 C39 C40 105.9(3) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
O2 C40 C39 109.4(4) . . ?
O2 C40 H40 125.3 . . ?
C39 C40 H40 125.3 . . ?
O2 C41 H41 120.9 . . ?
O2 C41 C42 118.1(5) . . ?
C42 C41 H41 120.9 . . ?
O3 C42 H42 123.2 . . ?
C41 C42 O3 113.5(5) . . ?
C41 C42 H42 123.2 . . ?
O3 C43 H43A 109.7 . . ?
O3 C43 H43B 109.7 . . ?
O3 C43 C44 109.7(4) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
O4 C44 C43 105.1(3) . . ?
O4 C44 H44A 110.7 . . ?
O4 C44 H44B 110.7 . . ?
C43 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O4 C45 H45A 110.3 . . ?
O4 C45 H45B 110.3 . . ?
O4 C45 C46 106.9(3) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O5 C46 C45 106.9(3) . . ?
O5 C46 H46A 110.4 . . ?
O5 C46 H46B 110.4 . . ?
C45 C46 H46A 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O5 C47 H47A 110.3 . . ?
O5 C47 H47B 110.3 . . ?
O5 C47 C48 107.0(3) . . ?
H47A C47 H47B 108.6 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
O6 C48 C47 108.8(3) . . ?
O6 C48 H48A 109.9 . . ?
O6 C48 H48B 109.9 . . ?
C47 C48 H48A 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
I2A I1 I2A 180.0 . 2_567 ?
I2A I1 I2B 178.33(6) 2_567 . ?
I2A I1 I2B 1.67(6) . . ?
I2A I1 I2B 1.67(6) 2_567 2_567 ?
I2A I1 I2B 178.33(6) . 2_567 ?
I2B I1 I2B 180.0 2_567 . ?
C50 O19 H19A 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
O19 C50 C49 111.2(6) . . ?
O19 C50 H50A 109.4 . . ?
O19 C50 H50B 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?

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
Pr1 O1 C38 C37 58.4(3) . . . . ?
Pr1 O1 C39 C40 -47.4(4) . . . . ?
Pr1 O2 C40 C39 -45.5(4) . . . . ?
Pr1 O2 C41 C42 -29.3(10) . . . . ?
Pr1 O3 C42 C41 -12.5(8) . . . . ?
Pr1 O3 C43 C44 -44.4(4) . . . . ?
Pr1 O4 C44 C43 -46.1(4) . . . . ?
Pr1 O4 C45 C46 48.6(4) . . . . ?
Pr1 O5 C46 C45 44.4(4) . . . . ?
Pr1 O5 C47 C48 -56.9(3) . . . . ?
Pr1 O6 C37 C38 29.6(4) . . . . ?
Pr1 O6 C48 C47 -28.6(4) . . . . ?
P1 O10 C1 C2 85.8(4) . . . . ?
P1 O10 C1 C6 -100.3(3) . . . . ?
P2 O13 C13 C14 -96.4(3) . . . . ?
P2 O13 C13 C18 90.3(4) . . . . ?
P3 O18 C25 C26 -94.3(3) . . . . ?
P3 O18 C25 C30 90.0(3) . . . . ?
O1 C39 C40 O2 59.3(4) . . . . ?
O2 C41 C42 O3 26.7(11) . . . . ?
O3 C43 C44 O4 56.2(5) . . . . ?
O4 C45 C46 O5 -57.8(4) . . . . ?
O5 C47 C48 O6 54.5(4) . . . . ?
O6 C37 C38 O1 -56.6(4) . . . . ?
O7 P1 O10 C1 -161.2(3) . . . . ?
O8 P1 O7 Pr1 147.4(3) . . . . ?
O8 P1 O10 C1 -37.0(3) . . . . ?
O9 P1 O7 Pr1 19.5(4) . . . . ?
O9 P1 O10 C1 82.8(3) . . . . ?
O10 P1 O7 Pr1 -90.4(3) . . . . ?
O10 C1 C2 C3 178.0(3) . . . . ?
O10 C1 C2 C7 2.8(5) . . . . ?
O10 C1 C6 C5 -177.7(3) . . . . ?
O10 C1 C6 C10 -3.1(5) . . . . ?
O11 P2 O13 C13 151.9(3) . . . . ?
O12 P2 O11 Pr1 -128.1(3) . . . . ?
O12 P2 O13 C13 26.4(3) . . . . ?
O13 P2 O11 Pr1 112.4(4) . . . . ?
O13 C13 C14 C15 -179.0(3) . . . . ?
O13 C13 C14 C19 -1.6(5) . . . . ?
O13 C13 C18 C17 178.9(3) . . . . ?
O13 C13 C18 C22 2.2(5) . . . . ?
O14 P2 O11 Pr1 -3.7(4) . . . . ?
O14 P2 O13 C13 -89.1(3) . . . . ?
O15 P3 O18 C25 -31.4(3) . . . . ?
O16 P3 O15 Pr1 80.0(3) . . . . ?
O16 P3 O18 C25 85.2(3) . . . . ?
O17 P3 O15 Pr1 -44.8(4) . . . . ?
O17 P3 O18 C25 -157.4(2) . . . . ?
O18 P3 O15 Pr1 -163.8(3) . . . . ?
O18 C25 C26 C27 179.2(3) . . . . ?
O18 C25 C26 C31 -6.9(5) . . . . ?
O18 C25 C30 C29 -179.5(3) . . . . ?
O18 C25 C30 C34 3.9(5) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C1 C2 C7 C8 108.4(4) . . . . ?
C1 C2 C7 C9 -127.0(4) . . . . ?
C1 C6 C10 C11 -72.7(4) . . . . ?
C1 C6 C10 C12 163.9(4) . . . . ?
C2 C1 C6 C5 -4.2(5) . . . . ?
C2 C1 C6 C10 170.3(3) . . . . ?
C2 C3 C4 C5 -1.2(7) . . . . ?
C3 C2 C7 C8 -66.6(5) . . . . ?
C3 C2 C7 C9 58.0(5) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C4 C5 C6 C10 -173.5(4) . . . . ?
C5 C6 C10 C11 101.6(4) . . . . ?
C5 C6 C10 C12 -21.8(5) . . . . ?
C6 C1 C2 C3 4.6(5) . . . . ?
C6 C1 C2 C7 -170.7(3) . . . . ?
C7 C2 C3 C4 173.6(4) . . . . ?
C13 C14 C15 C16 2.0(6) . . . . ?
C13 C14 C19 C20 -129.1(4) . . . . ?
C13 C14 C19 C21 107.0(4) . . . . ?
C13 C18 C22 C23 -108.2(4) . . . . ?
C13 C18 C22 C24 128.0(4) . . . . ?
C14 C13 C18 C17 6.0(5) . . . . ?
C14 C13 C18 C22 -170.6(3) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C14 C19 C20 48.2(5) . . . . ?
C15 C14 C19 C21 -75.7(5) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C16 C17 C18 C13 -2.2(6) . . . . ?
C16 C17 C18 C22 174.5(4) . . . . ?
C17 C18 C22 C23 75.3(5) . . . . ?
C17 C18 C22 C24 -48.5(5) . . . . ?
C18 C13 C14 C15 -5.9(5) . . . . ?
C18 C13 C14 C19 171.5(3) . . . . ?
C19 C14 C15 C16 -175.5(4) . . . . ?
C25 C26 C27 C28 1.5(6) . . . . ?
C25 C26 C31 C32 169.8(4) . . . . ?
C25 C26 C31 C33 -67.7(4) . . . . ?
C25 C30 C34 C35 -164.2(3) . . . . ?
C25 C30 C34 C36 72.3(4) . . . . ?
C26 C25 C30 C29 5.1(5) . . . . ?
C26 C25 C30 C34 -171.6(3) . . . . ?
C26 C27 C28 C29 2.4(6) . . . . ?
C27 C26 C31 C32 -16.6(5) . . . . ?
C27 C26 C31 C33 105.9(4) . . . . ?
C27 C28 C29 C30 -2.7(6) . . . . ?
C28 C29 C30 C25 -0.9(5) . . . . ?
C28 C29 C30 C34 175.7(4) . . . . ?
C29 C30 C34 C35 19.3(5) . . . . ?
C29 C30 C34 C36 -104.2(4) . . . . ?
C30 C25 C26 C27 -5.3(5) . . . . ?
C30 C25 C26 C31 168.6(3) . . . . ?
C31 C26 C27 C28 -172.3(4) . . . . ?
C37 O6 C48 C47 -176.1(3) . . . . ?
C38 O1 C39 C40 179.0(3) . . . . ?
C39 O1 C38 C37 -166.2(3) . . . . ?
C40 O2 C41 C42 167.3(6) . . . . ?
C41 O2 C40 C39 118.3(6) . . . . ?
C42 O3 C43 C44 104.4(5) . . . . ?
C43 O3 C42 C41 -160.0(6) . . . . ?
C44 O4 C45 C46 -158.7(3) . . . . ?
C45 O4 C44 C43 161.8(4) . . . . ?
C46 O5 C47 C48 167.3(3) . . . . ?
C47 O5 C46 C45 177.7(3) . . . . ?
C48 O6 C37 C38 177.5(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 104 electrons were 
found in a volume of 266Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[CH3CH2OH] per Asymmetric Unit 
which account for 104 electrons 
per unit cell.
;
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 0.500 0.000 0.500 265.9 102.6 '4 CH3CH2OH'

_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 2.145
_oxdiff_exptl_absorpt_empirical_full_min 0.534
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adi_5_618_nd_c_d_autored
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj4x
_database_code_depnum_ccdc_archive 'CCDC 2257889'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;Jengraimukh college
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ..
_chemical_formula_moiety         '2(C48 H78.5 Nd O18 P3), I3, C H3 O'
_chemical_formula_sum            'C97 H160 I3 Nd2 O37 P6'
_chemical_formula_weight         2773.24
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3480(8)
_cell_length_b                   15.8035(9)
_cell_length_c                   17.2262(8)
_cell_angle_alpha                67.693(5)
_cell_angle_beta                 88.567(4)
_cell_angle_gamma                63.094(6)
_cell_volume                     3171.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20275
_cell_measurement_temperature    123(30)
_cell_measurement_theta_max      28.4760
_cell_measurement_theta_min      1.7100
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.729
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1407
_exptl_crystal_preparation       0
_exptl_crystal_recrystallization_method .00
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0489
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            121941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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  φ   -349.73  10.27   0.80    3.00   9.41 -12.98 -31.50    --   450
  2  ω    -68.96  -0.16   0.80    3.00    --  -19.47  94.56 -34.84   86
  3  ω    -65.46   0.14   0.80    3.00    --  -15.96  94.56 145.16   82
  4  ω   -108.63  15.37   0.80    3.00    --  -12.98 -59.25 173.08  155
  5  φ    -10.27 349.73   0.80    3.00  77.88 -12.98  31.50    --   450
  6  ω    -65.46   0.14   0.80    3.00    --  -15.96  94.56  73.16   82
  7  ω    -55.98   0.02   0.80    3.00    --   -6.49  94.56 -34.84   70
  8  ω   -108.63  15.37   0.80    3.00    --  -12.98 -59.25 -33.92  155
  9  φ   -339.92  20.08   0.80    3.00  16.12 -12.98 -59.25    --   450
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027436000
_diffrn_orient_matrix_UB_12      0.0386402000
_diffrn_orient_matrix_UB_13      0.0097883000
_diffrn_orient_matrix_UB_21      -0.0372355000
_diffrn_orient_matrix_UB_22      0.0393946000
_diffrn_orient_matrix_UB_23      -0.0376261000
_diffrn_orient_matrix_UB_31      -0.0421860000
_diffrn_orient_matrix_UB_32      0.0030940000
_diffrn_orient_matrix_UB_33      0.0231044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8722
_reflns_number_total             11155
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.998
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.026
_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)+(0.0969P)²+16.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1828
_refine_special_details          ?
_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. Others
 Fixed Sof: H7(0.5) I1(0.1) I1A(0.1) I1B(0.8) O19(0.5) C50(0.5) H50B(0.5)
 H50C(0.5) H50A(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H7A), C11(H11A), C32(H32), C35(H35), C44(H44), C47(H47)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B),
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C5(H5), C28(H28), C29(H29), C30(H30), C40(H40), C41(H41),
 C42(H42)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C50(H50B,H50C,H50A)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6), O7(H7), O11(H11)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd -0.31825(3) 0.69632(3) 0.27509(2) 0.03186(14) Uani 1 1 d . . . . .
P1 P -0.36745(14) 0.93987(13) 0.09418(11) 0.0330(4) Uani 1 1 d . . . . .
P2 P -0.43579(15) 0.52719(14) 0.39098(11) 0.0356(4) Uani 1 1 d . . . . .
P3 P -0.11750(14) 0.44801(13) 0.45096(11) 0.0323(4) Uani 1 1 d . . . . .
O1 O -0.3586(4) 0.8646(3) 0.1833(3) 0.0363(11) Uani 1 1 d . . . . .
O2 O -0.4609(4) 1.0476(3) 0.0659(3) 0.0380(11) Uani 1 1 d . . . . .
O3 O -0.2579(4) 0.9413(3) 0.0989(3) 0.0408(12) Uani 1 1 d . . . . .
O4 O -0.3627(4) 0.8947(4) 0.0270(3) 0.0377(11) Uani 1 1 d . . . . .
H4 H -0.424279 0.921100 0.000400 0.057 Uiso 1 1 calc R U . . .
O5 O -0.1722(4) 0.5323(3) 0.3646(3) 0.0349(11) Uani 1 1 d . . . . .
O6 O -0.1911(4) 0.4592(4) 0.5184(3) 0.0372(11) Uani 1 1 d . . . . .
H6 H -0.238736 0.445262 0.509658 0.056 Uiso 1 1 calc R U . . .
O7 O -0.0140(4) 0.4341(4) 0.4865(3) 0.0387(11) Uani 1 1 d . . . . .
H7 H -0.023887 0.457982 0.523799 0.058 Uiso 0.5 1 calc R U P . .
O8 O -0.0972(4) 0.3441(3) 0.4430(3) 0.0367(11) Uani 1 1 d . . . . .
O9 O -0.3928(4) 0.5843(4) 0.3231(3) 0.0367(11) Uani 1 1 d . . . . .
O10 O -0.3724(4) 0.4702(4) 0.4798(3) 0.0389(11) Uani 1 1 d . . . . .
O11 O -0.5520(4) 0.6069(4) 0.3887(3) 0.0395(11) Uani 1 1 d . . . . .
H11 H -0.574926 0.579393 0.430983 0.059 Uiso 1 1 calc R U . . .
O12 O -0.4415(4) 0.4383(4) 0.3698(3) 0.0397(12) Uani 1 1 d . . . . .
O13 O -0.4896(4) 0.7738(3) 0.1617(3) 0.0357(11) Uani 1 1 d . . . . .
O14 O -0.5057(4) 0.8101(4) 0.3020(3) 0.0435(12) Uani 1 1 d . . . . .
O15 O -0.3354(4) 0.7195(4) 0.4159(3) 0.0463(13) Uani 1 1 d . . . . .
O16 O -0.1827(4) 0.7314(4) 0.3358(3) 0.0391(11) Uani 1 1 d . . . . .
O17 O -0.1452(4) 0.6697(4) 0.2093(3) 0.0357(11) Uani 1 1 d . . . . .
O18 O -0.2964(4) 0.6436(3) 0.1488(3) 0.0354(11) Uani 1 1 d . . . . .
C1 C -0.2232(6) 1.0015(5) 0.0344(4) 0.0389(17) Uani 1 1 d . . . . .
C2 C -0.1626(6) 0.9583(6) -0.0182(5) 0.0433(18) Uani 1 1 d . . . . .
C3 C -0.1239(7) 1.0181(7) -0.0786(5) 0.053(2) Uani 1 1 d . . . . .
H3 H -0.083340 0.991835 -0.116438 0.064 Uiso 1 1 calc R U . . .
C4 C -0.1439(7) 1.1135(7) -0.0836(6) 0.061(3) Uani 1 1 d . . . . .
H4A H -0.118062 1.152910 -0.125626 0.073 Uiso 1 1 calc R U . . .
C5 C -0.2010(7) 1.1539(6) -0.0286(6) 0.056(2) Uani 1 1 d . . . . .
H5 H -0.213167 1.219988 -0.032931 0.067 Uiso 1 1 calc R U . . .
C6 C -0.2414(6) 1.0968(6) 0.0342(5) 0.0456(19) Uani 1 1 d . . . . .
C7 C -0.1325(6) 0.8492(6) -0.0093(5) 0.0460(18) Uani 1 1 d . . . . .
H7A H -0.167712 0.820378 0.036435 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1717(9) 0.8494(8) -0.0913(6) 0.071(3) Uani 1 1 d . . . . .
H9A H -0.139798 0.878900 -0.137795 0.106 Uiso 1 1 calc R U . . .
H9B H -0.249254 0.891598 -0.106038 0.106 Uiso 1 1 calc R U . . .
H9C H -0.151278 0.777823 -0.082514 0.106 Uiso 1 1 calc R U . . .
C10 C -0.0124(7) 0.7772(7) 0.0188(7) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.011189 0.776753 0.071898 0.103 Uiso 1 1 calc R U . . .
H10B H 0.024337 0.802285 -0.025663 0.103 Uiso 1 1 calc R U . . .
H10C H 0.004103 0.706322 0.028128 0.103 Uiso 1 1 calc R U . . .
C11 C -0.2948(7) 1.1327(6) 0.1005(5) 0.050(2) Uani 1 1 d . . . . .
H11A H -0.354750 1.116141 0.110290 0.061 Uiso 1 1 calc R U . . .
C12 C -0.2161(9) 1.0725(7) 0.1839(6) 0.071(3) Uani 1 1 d . . . . .
H12A H -0.157163 1.088609 0.175919 0.106 Uiso 1 1 calc R U . . .
H12B H -0.188554 0.997613 0.201293 0.106 Uiso 1 1 calc R U . . .
H12C H -0.251834 1.092576 0.228081 0.106 Uiso 1 1 calc R U . . .
C13 C -0.3394(10) 1.2489(7) 0.0761(7) 0.082(3) Uani 1 1 d . . . . .
H13A H -0.384944 1.288521 0.019757 0.122 Uiso 1 1 calc R U . . .
H13B H -0.280757 1.265023 0.074395 0.122 Uiso 1 1 calc R U . . .
H13C H -0.381127 1.267906 0.118331 0.122 Uiso 1 1 calc R U . . .
C14 C -0.1125(6) 0.5911(6) 0.1773(5) 0.0413(17) Uani 1 1 d . . . . .
H14A H -0.096514 0.523230 0.223899 0.050 Uiso 1 1 calc R U . . .
H14B H -0.047918 0.583301 0.152009 0.050 Uiso 1 1 calc R U . . .
C15 C -0.2026(6) 0.6254(6) 0.1107(5) 0.0396(16) Uani 1 1 d . . . . .
H15A H -0.214292 0.690063 0.061891 0.048 Uiso 1 1 calc R U . . .
H15B H -0.186044 0.570809 0.089622 0.048 Uiso 1 1 calc R U . . .
C16 C -0.3861(6) 0.6798(5) 0.0849(5) 0.0385(16) Uani 1 1 d . . . . .
H16A H -0.373574 0.624889 0.065151 0.046 Uiso 1 1 calc R U . . .
H16B H -0.394853 0.742450 0.035161 0.046 Uiso 1 1 calc R U . . .
C17 C -0.4831(6) 0.7049(5) 0.1238(5) 0.0388(16) Uani 1 1 d . . . . .
H17A H -0.546750 0.739024 0.079716 0.047 Uiso 1 1 calc R U . . .
H17B H -0.479195 0.640431 0.167788 0.047 Uiso 1 1 calc R U . . .
C18 C -0.5917(6) 0.8187(6) 0.1837(5) 0.0438(18) Uani 1 1 d . . . . .
H18A H -0.607863 0.763325 0.220706 0.053 Uiso 1 1 calc R U . . .
H18B H -0.646915 0.863954 0.131636 0.053 Uiso 1 1 calc R U . . .
C19 C -0.5899(6) 0.8814(6) 0.2298(5) 0.0461(18) Uani 1 1 d . . . . .
H19A H -0.576140 0.938507 0.192490 0.055 Uiso 1 1 calc R U . . .
H19B H -0.658592 0.912046 0.248490 0.055 Uiso 1 1 calc R U . . .
C20 C -0.5210(7) 0.8332(8) 0.3746(6) 0.062(2) Uani 1 1 d . . . . .
H20A H -0.591282 0.843195 0.389311 0.074 Uiso 1 1 calc R U . . .
H20B H -0.517067 0.897649 0.363576 0.074 Uiso 1 1 calc R U . . .
C21 C -0.4349(7) 0.7430(7) 0.4448(5) 0.055(2) Uani 1 1 d . . . . .
H21A H -0.434123 0.759694 0.494623 0.066 Uiso 1 1 calc R U . . .
H21B H -0.446949 0.681920 0.462534 0.066 Uiso 1 1 calc R U . . .
C22 C -0.2648(7) 0.7395(8) 0.4534(6) 0.059(2) Uani 1 1 d . . . . .
H22A H -0.207121 0.673336 0.495887 0.071 Uiso 1 1 calc R U . . .
H22B H -0.303455 0.784985 0.482713 0.071 Uiso 1 1 calc R U . . .
C23 C -0.2195(7) 0.7919(6) 0.3839(5) 0.050(2) Uani 1 1 d . . . . .
H23A H -0.274692 0.863697 0.347359 0.060 Uiso 1 1 calc R U . . .
H23B H -0.160270 0.795271 0.408361 0.060 Uiso 1 1 calc R U . . .
C24 C -0.1012(6) 0.7415(6) 0.2916(5) 0.0429(18) Uani 1 1 d . . . . .
H24A H -0.044919 0.733528 0.330126 0.051 Uiso 1 1 calc R U . . .
H24B H -0.130182 0.810764 0.243024 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0573(6) 0.6563(6) 0.2602(5) 0.0443(18) Uani 1 1 d . . . . .
H25A H -0.002513 0.661536 0.225459 0.053 Uiso 1 1 calc R U . . .
H25B H -0.024652 0.587038 0.308921 0.053 Uiso 1 1 calc R U . . .
C26 C -0.0101(6) 0.2414(5) 0.4785(5) 0.0426(18) Uani 1 1 d . . . . .
C27 C 0.0666(6) 0.2143(6) 0.4293(5) 0.0455(19) Uani 1 1 d . . . . .
C28 C 0.1533(7) 0.1112(6) 0.4649(6) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.209767 0.090732 0.434633 0.068 Uiso 1 1 calc R U . . .
C29 C 0.1549(8) 0.0406(7) 0.5438(7) 0.065(3) Uani 1 1 d . . . . .
H29 H 0.212855 -0.028267 0.567490 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0739(7) 0.0688(6) 0.5883(6) 0.056(2) Uani 1 1 d . . . . .
H30 H 0.076245 0.018103 0.641476 0.068 Uiso 1 1 calc R U . . .
C31 C -0.0126(7) 0.1704(6) 0.5577(5) 0.0459(19) Uani 1 1 d . . . . .
C32 C 0.0600(6) 0.2888(6) 0.3398(5) 0.0428(17) Uani 1 1 d . . . . .
H32 H -0.015338 0.345548 0.318869 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0896(8) 0.2352(7) 0.2768(6) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.046833 0.200585 0.279486 0.092 Uiso 1 1 calc R U . . .
H33B H 0.165121 0.183453 0.292489 0.092 Uiso 1 1 calc R U . . .
H33C H 0.075492 0.287767 0.218631 0.092 Uiso 1 1 calc R U . . .
C34 C 0.1300(7) 0.3402(6) 0.3372(5) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.204793 0.286571 0.355774 0.076 Uiso 1 1 calc R U . . .
H34B H 0.109968 0.376067 0.375293 0.076 Uiso 1 1 calc R U . . .
H34C H 0.119710 0.390639 0.278825 0.076 Uiso 1 1 calc R U . . .
C35 C -0.1050(7) 0.1995(6) 0.6036(5) 0.050(2) Uani 1 1 d . . . . .
H35 H -0.125148 0.270227 0.600636 0.060 Uiso 1 1 calc R U . . .
C36 C -0.0775(8) 0.1250(7) 0.6981(5) 0.062(2) Uani 1 1 d . . . . .
H36A H -0.013304 0.117799 0.724830 0.093 Uiso 1 1 calc R U . . .
H36B H -0.065034 0.056588 0.703264 0.093 Uiso 1 1 calc R U . . .
H36C H -0.136602 0.152833 0.726649 0.093 Uiso 1 1 calc R U . . .
C37 C -0.2005(7) 0.2074(7) 0.5592(6) 0.064(2) Uani 1 1 d . . . . .
H37A H -0.261972 0.234132 0.586085 0.096 Uiso 1 1 calc R U . . .
H37B H -0.184876 0.138251 0.564089 0.096 Uiso 1 1 calc R U . . .
H37C H -0.216483 0.254856 0.498875 0.096 Uiso 1 1 calc R U . . .
C38 C -0.4745(6) 0.4577(5) 0.2852(4) 0.0384(17) Uani 1 1 d . . . . .
C39 C -0.3948(6) 0.4266(5) 0.2373(5) 0.0401(17) Uani 1 1 d . . . . .
C40 C -0.4291(6) 0.4462(5) 0.1544(5) 0.0425(17) Uani 1 1 d . . . . .
H40 H -0.377799 0.426822 0.119815 0.051 Uiso 1 1 calc R U . . .
C41 C -0.5343(6) 0.4923(6) 0.1212(5) 0.0444(18) Uani 1 1 d . . . . .
H41 H -0.555314 0.507227 0.063669 0.053 Uiso 1 1 calc R U . . .
C42 C -0.6089(7) 0.5170(6) 0.1705(5) 0.0477(19) Uani 1 1 d . . . . .
H42 H -0.681587 0.547058 0.147043 0.057 Uiso 1 1 calc R U . . .
C43 C -0.5816(6) 0.4992(6) 0.2554(5) 0.0419(17) Uani 1 1 d . . . . .
C44 C -0.6660(6) 0.5184(6) 0.3102(5) 0.0449(18) Uani 1 1 d . . . . .
H44 H -0.631721 0.503576 0.367018 0.054 Uiso 1 1 calc R U . . .
C45 C -0.7566(7) 0.6310(8) 0.2730(6) 0.061(2) Uani 1 1 d . . . . .
H45A H -0.790570 0.648010 0.216669 0.091 Uiso 1 1 calc R U . . .
H45B H -0.727965 0.678373 0.267737 0.091 Uiso 1 1 calc R U . . .
H45C H -0.809027 0.638735 0.310928 0.091 Uiso 1 1 calc R U . . .
C46 C -0.7113(8) 0.4432(8) 0.3246(6) 0.064(3) Uani 1 1 d . . . . .
H46A H -0.652882 0.371540 0.345662 0.096 Uiso 1 1 calc R U . . .
H46B H -0.751421 0.460623 0.270594 0.096 Uiso 1 1 calc R U . . .
H46C H -0.758438 0.449439 0.366576 0.096 Uiso 1 1 calc R U . . .
C47 C -0.2778(6) 0.3675(6) 0.2770(5) 0.0477(19) Uani 1 1 d . . . . .
H47 H -0.266851 0.399617 0.313558 0.057 Uiso 1 1 calc R U . . .
C48 C -0.2059(7) 0.3715(7) 0.2105(6) 0.059(2) Uani 1 1 d . . . . .
H48A H -0.230948 0.444110 0.170272 0.088 Uiso 1 1 calc R U . . .
H48B H -0.207609 0.331339 0.179498 0.088 Uiso 1 1 calc R U . . .
H48C H -0.133018 0.341795 0.238850 0.088 Uiso 1 1 calc R U . . .
C49 C -0.2468(8) 0.2542(7) 0.3336(6) 0.062(2) Uani 1 1 d . . . . .
H49A H -0.251828 0.219856 0.298234 0.094 Uiso 1 1 calc R U . . .
H49B H -0.294924 0.251847 0.374819 0.094 Uiso 1 1 calc R U . . .
H49C H -0.173728 0.218172 0.364191 0.094 Uiso 1 1 calc R U . . .
I1 I -0.1851(6) 0.4516(10) 0.9857(6) 0.087(2) Uani 0.1 1 d . . P . .
I1A I -0.2203(6) 0.5751(6) 0.9108(5) 0.0394(16) Uani 0.1 1 d . . P . .
I1B I -0.19409(9) 0.52200(12) 0.92985(10) 0.0659(4) Uani 0.8 1 d . . P . .
I2 I 0.000000 0.500000 1.000000 0.0592(2) Uani 1 2 d S . P . .
O19 O 0.5343(13) -0.0883(11) 0.7923(9) 0.078(5) Uani 0.5 1 d . . P . .
C50 C 0.601(2) -0.189(2) 0.8261(16) 0.097(9) Uani 0.5 1 d . . P . .
H50B H 0.564904 -0.226905 0.822417 0.146 Uiso 0.5 1 calc R U P . .
H50C H 0.628028 -0.210652 0.886035 0.146 Uiso 0.5 1 calc R U P . .
H50A H 0.660748 -0.202904 0.795057 0.146 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.317(4) . ?
Nd1 O5 2.387(4) . ?
Nd1 O9 2.351(4) . ?
Nd1 O13 2.656(5) . ?
Nd1 O14 2.623(5) . ?
Nd1 O15 2.577(5) . ?
Nd1 O16 2.588(5) . ?
Nd1 O17 2.628(5) . ?
Nd1 O18 2.575(5) . ?
P1 O1 1.508(5) . ?
P1 O2 1.507(5) . ?
P1 O3 1.587(5) . ?
P1 O4 1.560(5) . ?
P2 O9 1.492(5) . ?
P2 O10 1.504(5) . ?
P2 O11 1.560(5) . ?
P2 O12 1.614(5) . ?
P3 O5 1.488(4) . ?
P3 O6 1.556(5) . ?
P3 O7 1.509(5) . ?
P3 O8 1.592(5) . ?
O3 C1 1.410(8) . ?
O4 H4 0.8400 . ?
O6 H6 0.8400 . ?
O7 H7 0.8400 . ?
O8 C26 1.421(8) . ?
O11 H11 0.8400 . ?
O12 C38 1.418(9) . ?
O13 C17 1.437(9) . ?
O13 C18 1.424(9) . ?
O14 C19 1.433(9) . ?
O14 C20 1.415(10) . ?
O15 C21 1.431(10) . ?
O15 C22 1.421(10) . ?
O16 C23 1.415(9) . ?
O16 C24 1.416(9) . ?
O17 C14 1.432(9) . ?
O17 C25 1.440(9) . ?
O18 C15 1.439(8) . ?
O18 C16 1.457(8) . ?
C1 C2 1.391(11) . ?
C1 C6 1.406(10) . ?
C2 C3 1.408(10) . ?
C2 C7 1.520(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(13) . ?
C4 H4A 0.9500 . ?
C4 C5 1.387(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(11) . ?
C6 C11 1.504(12) . ?
C7 H7A 1.0000 . ?
C7 C9 1.532(12) . ?
C7 C10 1.532(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 1.0000 . ?
C11 C12 1.521(11) . ?
C11 C13 1.524(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.500(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.483(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.495(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.482(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.496(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.508(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.384(12) . ?
C26 C31 1.412(10) . ?
C27 C28 1.423(11) . ?
C27 C32 1.517(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.371(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.408(11) . ?
C31 C35 1.505(12) . ?
C32 H32 1.0000 . ?
C32 C33 1.558(12) . ?
C32 C34 1.543(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.533(10) . ?
C35 C37 1.519(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.408(11) . ?
C38 C43 1.388(10) . ?
C39 C40 1.393(11) . ?
C39 C47 1.520(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.359(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.411(11) . ?
C43 C44 1.509(11) . ?
C44 H44 1.0000 . ?
C44 C45 1.533(12) . ?
C44 C46 1.537(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C48 1.526(12) . ?
C47 C49 1.526(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
I1 I1A 1.719(13) . ?
I1 I1B 1.115(12) . ?
I1 I2 3.117(9) . ?
I1A I1B 0.681(7) . ?
I1A I2 3.037(8) . ?
I1B I2 2.8827(12) . ?
O19 C50 1.31(3) . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 H50A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O5 141.61(16) . . ?
O1 Nd1 O9 142.05(16) . . ?
O1 Nd1 O13 71.94(15) . . ?
O1 Nd1 O14 76.81(16) . . ?
O1 Nd1 O15 98.76(17) . . ?
O1 Nd1 O16 75.29(15) . . ?
O1 Nd1 O17 77.07(16) . . ?
O1 Nd1 O18 90.39(15) . . ?
O5 Nd1 O13 139.91(15) . . ?
O5 Nd1 O14 132.22(16) . . ?
O5 Nd1 O15 82.00(16) . . ?
O5 Nd1 O16 71.89(15) . . ?
O5 Nd1 O17 70.04(15) . . ?
O5 Nd1 O18 91.33(15) . . ?
O9 Nd1 O5 76.08(16) . . ?
O9 Nd1 O13 72.08(15) . . ?
O9 Nd1 O14 75.47(17) . . ?
O9 Nd1 O15 89.46(17) . . ?
O9 Nd1 O16 138.29(15) . . ?
O9 Nd1 O17 129.47(16) . . ?
O9 Nd1 O18 82.80(15) . . ?
O14 Nd1 O13 60.78(15) . . ?
O14 Nd1 O17 153.58(15) . . ?
O15 Nd1 O13 120.84(16) . . ?
O15 Nd1 O14 60.24(16) . . ?
O15 Nd1 O16 60.47(16) . . ?
O15 Nd1 O17 120.57(16) . . ?
O16 Nd1 O13 146.99(14) . . ?
O16 Nd1 O14 107.80(16) . . ?
O16 Nd1 O17 61.28(15) . . ?
O17 Nd1 O13 113.90(14) . . ?
O18 Nd1 O13 61.32(15) . . ?
O18 Nd1 O14 121.86(15) . . ?
O18 Nd1 O15 170.82(15) . . ?
O18 Nd1 O16 123.39(15) . . ?
O18 Nd1 O17 62.16(14) . . ?
O1 P1 O3 102.3(3) . . ?
O1 P1 O4 112.3(3) . . ?
O2 P1 O1 115.1(3) . . ?
O2 P1 O3 111.7(3) . . ?
O2 P1 O4 110.8(3) . . ?
O4 P1 O3 103.8(3) . . ?
O9 P2 O10 116.5(3) . . ?
O9 P2 O11 107.5(3) . . ?
O9 P2 O12 109.9(3) . . ?
O10 P2 O11 110.8(3) . . ?
O10 P2 O12 104.6(3) . . ?
O11 P2 O12 107.2(3) . . ?
O5 P3 O6 111.8(3) . . ?
O5 P3 O7 117.3(3) . . ?
O5 P3 O8 104.8(3) . . ?
O6 P3 O8 105.7(3) . . ?
O7 P3 O6 107.3(3) . . ?
O7 P3 O8 109.3(3) . . ?
P1 O1 Nd1 148.0(3) . . ?
C1 O3 P1 127.9(4) . . ?
P1 O4 H4 109.5 . . ?
P3 O5 Nd1 149.9(3) . . ?
P3 O6 H6 109.5 . . ?
P3 O7 H7 109.5 . . ?
C26 O8 P3 131.7(4) . . ?
P2 O9 Nd1 150.1(3) . . ?
P2 O11 H11 109.5 . . ?
C38 O12 P2 120.8(4) . . ?
C17 O13 Nd1 113.4(4) . . ?
C18 O13 Nd1 118.9(4) . . ?
C18 O13 C17 110.4(5) . . ?
C19 O14 Nd1 117.9(4) . . ?
C20 O14 Nd1 123.2(5) . . ?
C20 O14 C19 115.1(6) . . ?
C21 O15 Nd1 118.1(4) . . ?
C22 O15 Nd1 123.2(5) . . ?
C22 O15 C21 116.2(6) . . ?
C23 O16 Nd1 116.9(4) . . ?
C23 O16 C24 114.2(6) . . ?
C24 O16 Nd1 121.2(4) . . ?
C14 O17 Nd1 111.9(4) . . ?
C14 O17 C25 111.6(5) . . ?
C25 O17 Nd1 117.0(4) . . ?
C15 O18 Nd1 121.0(4) . . ?
C15 O18 C16 109.4(5) . . ?
C16 O18 Nd1 122.5(4) . . ?
C2 C1 O3 118.5(6) . . ?
C2 C1 C6 124.0(7) . . ?
C6 C1 O3 117.1(7) . . ?
C1 C2 C3 117.0(7) . . ?
C1 C2 C7 122.9(6) . . ?
C3 C2 C7 120.0(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(9) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4A 119.3 . . ?
C3 C4 C5 121.5(8) . . ?
C5 C4 H4A 119.3 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 116.2(8) . . ?
C1 C6 C11 121.6(7) . . ?
C5 C6 C11 122.1(7) . . ?
C2 C7 H7A 107.5 . . ?
C2 C7 C9 112.2(7) . . ?
C2 C7 C10 111.3(7) . . ?
C9 C7 H7A 107.5 . . ?
C10 C7 H7A 107.5 . . ?
C10 C7 C9 110.5(8) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 108.1 . . ?
C6 C11 C12 109.3(8) . . ?
C6 C11 C13 114.3(8) . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 C13 108.6(7) . . ?
C13 C11 H11A 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O17 C14 H14A 110.3 . . ?
O17 C14 H14B 110.3 . . ?
O17 C14 C15 107.0(6) . . ?
H14A C14 H14B 108.6 . . ?
C15 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
O18 C15 C14 108.2(6) . . ?
O18 C15 H15A 110.1 . . ?
O18 C15 H15B 110.1 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O18 C16 H16A 110.0 . . ?
O18 C16 H16B 110.0 . . ?
O18 C16 C17 108.5(6) . . ?
H16A C16 H16B 108.4 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
O13 C17 C16 107.7(5) . . ?
O13 C17 H17A 110.2 . . ?
O13 C17 H17B 110.2 . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O13 C18 H18A 110.2 . . ?
O13 C18 H18B 110.2 . . ?
O13 C18 C19 107.7(6) . . ?
H18A C18 H18B 108.5 . . ?
C19 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
O14 C19 C18 105.8(6) . . ?
O14 C19 H19A 110.6 . . ?
O14 C19 H19B 110.6 . . ?
C18 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
O14 C20 H20A 110.5 . . ?
O14 C20 H20B 110.5 . . ?
O14 C20 C21 106.3(7) . . ?
H20A C20 H20B 108.7 . . ?
C21 C20 H20A 110.5 . . ?
C21 C20 H20B 110.5 . . ?
O15 C21 C20 109.0(7) . . ?
O15 C21 H21A 109.9 . . ?
O15 C21 H21B 109.9 . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O15 C22 H22A 110.1 . . ?
O15 C22 H22B 110.1 . . ?
O15 C22 C23 108.1(7) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
O16 C23 C22 106.6(6) . . ?
O16 C23 H23A 110.4 . . ?
O16 C23 H23B 110.4 . . ?
C22 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O16 C24 H24A 110.5 . . ?
O16 C24 H24B 110.5 . . ?
O16 C24 C25 106.2(6) . . ?
H24A C24 H24B 108.7 . . ?
C25 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
O17 C25 C24 106.9(6) . . ?
O17 C25 H25A 110.3 . . ?
O17 C25 H25B 110.3 . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 O8 117.7(6) . . ?
C27 C26 C31 123.9(7) . . ?
C31 C26 O8 118.1(7) . . ?
C26 C27 C28 117.5(7) . . ?
C26 C27 C32 122.7(7) . . ?
C28 C27 C32 119.7(8) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.9(8) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.2(8) . . ?
C31 C30 H30 118.9 . . ?
C26 C31 C35 122.1(7) . . ?
C30 C31 C26 115.6(8) . . ?
C30 C31 C35 122.2(7) . . ?
C27 C32 H32 107.5 . . ?
C27 C32 C33 112.3(7) . . ?
C27 C32 C34 112.5(6) . . ?
C33 C32 H32 107.5 . . ?
C34 C32 H32 107.5 . . ?
C34 C32 C33 109.2(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.4 . . ?
C31 C35 C36 112.8(7) . . ?
C31 C35 C37 110.8(7) . . ?
C36 C35 H35 107.4 . . ?
C37 C35 H35 107.4 . . ?
C37 C35 C36 110.7(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 O12 117.4(6) . . ?
C43 C38 O12 119.3(7) . . ?
C43 C38 C39 123.2(7) . . ?
C38 C39 C47 121.2(7) . . ?
C40 C39 C38 116.4(7) . . ?
C40 C39 C47 122.3(7) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 C39 122.0(8) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(8) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.9(8) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 C42 116.3(7) . . ?
C38 C43 C44 123.7(7) . . ?
C42 C43 C44 119.9(7) . . ?
C43 C44 H44 107.9 . . ?
C43 C44 C45 113.1(6) . . ?
C43 C44 C46 110.2(7) . . ?
C45 C44 H44 107.9 . . ?
C45 C44 C46 109.8(7) . . ?
C46 C44 H44 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 H47 108.3 . . ?
C39 C47 C48 112.6(7) . . ?
C39 C47 C49 109.6(7) . . ?
C48 C47 H47 108.3 . . ?
C48 C47 C49 109.6(7) . . ?
C49 C47 H47 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
I1A I1 I2 71.2(4) . . ?
I1B I1 I1A 13.1(3) . . ?
I1B I1 I2 67.6(4) . . ?
I1 I1A I2 76.3(4) . . ?
I1B I1A I1 21.8(6) . . ?
I1B I1A I2 70.5(7) . . ?
I1 I1B I2 91.4(4) . . ?
I1A I1B I1 145.2(9) . . ?
I1A I1B I2 96.6(7) . . ?
I1 I2 I1 180.0 2_567 . ?
I1A I2 I1 32.4(2) . . ?
I1A I2 I1 147.6(2) 2_567 . ?
I1A I2 I1 32.4(2) 2_567 2_567 ?
I1A I2 I1 147.6(2) . 2_567 ?
I1A I2 I1A 180.0 2_567 . ?
I1B I2 I1 159.0(2) . 2_567 ?
I1B I2 I1 21.0(2) . . ?
I1B I2 I1 159.0(2) 2_567 . ?
I1B I2 I1 21.0(2) 2_567 2_567 ?
I1B I2 I1A 12.88(13) . . ?
I1B I2 I1A 167.12(13) . 2_567 ?
I1B I2 I1A 12.88(13) 2_567 2_567 ?
I1B I2 I1A 167.12(13) 2_567 . ?
I1B I2 I1B 180.00(6) . 2_567 ?
O19 C50 H50B 109.5 . . ?
O19 C50 H50C 109.5 . . ?
O19 C50 H50A 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H50B C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O13 C17 C16 -56.4(6) . . . . ?
Nd1 O13 C18 C19 41.4(7) . . . . ?
Nd1 O14 C19 C18 51.8(7) . . . . ?
Nd1 O14 C20 C21 -30.9(9) . . . . ?
Nd1 O15 C21 C20 -51.5(8) . . . . ?
Nd1 O15 C22 C23 26.0(9) . . . . ?
Nd1 O16 C23 C22 54.9(7) . . . . ?
Nd1 O16 C24 C25 -43.2(7) . . . . ?
Nd1 O17 C14 C15 59.1(6) . . . . ?
Nd1 O17 C25 C24 -48.3(6) . . . . ?
Nd1 O18 C15 C14 27.3(7) . . . . ?
Nd1 O18 C16 C17 -25.5(7) . . . . ?
P1 O3 C1 C2 -93.4(7) . . . . ?
P1 O3 C1 C6 94.1(7) . . . . ?
P2 O12 C38 C39 95.1(6) . . . . ?
P2 O12 C38 C43 -89.3(7) . . . . ?
P3 O8 C26 C27 -94.9(8) . . . . ?
P3 O8 C26 C31 91.5(8) . . . . ?
O1 P1 O3 C1 -177.5(6) . . . . ?
O2 P1 O1 Nd1 141.1(5) . . . . ?
O2 P1 O3 C1 -53.8(7) . . . . ?
O3 P1 O1 Nd1 -97.5(5) . . . . ?
O3 C1 C2 C3 -176.3(6) . . . . ?
O3 C1 C2 C7 0.1(10) . . . . ?
O3 C1 C6 C5 176.9(6) . . . . ?
O3 C1 C6 C11 0.6(10) . . . . ?
O4 P1 O1 Nd1 13.1(6) . . . . ?
O4 P1 O3 C1 65.6(6) . . . . ?
O5 P3 O8 C26 141.7(6) . . . . ?
O6 P3 O5 Nd1 12.5(7) . . . . ?
O6 P3 O8 C26 -100.0(6) . . . . ?
O7 P3 O5 Nd1 -112.1(6) . . . . ?
O7 P3 O8 C26 15.3(7) . . . . ?
O8 P3 O5 Nd1 126.5(5) . . . . ?
O8 C26 C27 C28 -179.5(7) . . . . ?
O8 C26 C27 C32 -1.0(11) . . . . ?
O8 C26 C31 C30 177.8(7) . . . . ?
O8 C26 C31 C35 1.5(11) . . . . ?
O9 P2 O12 C38 -40.1(6) . . . . ?
O10 P2 O9 Nd1 -45.5(7) . . . . ?
O10 P2 O12 C38 -165.9(5) . . . . ?
O11 P2 O9 Nd1 79.4(6) . . . . ?
O11 P2 O12 C38 76.4(6) . . . . ?
O12 P2 O9 Nd1 -164.2(5) . . . . ?
O12 C38 C39 C40 179.8(6) . . . . ?
O12 C38 C39 C47 4.3(9) . . . . ?
O12 C38 C43 C42 179.7(6) . . . . ?
O12 C38 C43 C44 -4.5(10) . . . . ?
O13 C18 C19 O14 -58.0(7) . . . . ?
O14 C20 C21 O15 50.0(9) . . . . ?
O15 C22 C23 O16 -49.5(9) . . . . ?
O16 C24 C25 O17 56.6(7) . . . . ?
O17 C14 C15 O18 -55.4(7) . . . . ?
O18 C16 C17 O13 51.9(7) . . . . ?
C1 C2 C3 C4 1.2(12) . . . . ?
C1 C2 C7 C9 121.8(8) . . . . ?
C1 C2 C7 C10 -113.8(8) . . . . ?
C1 C6 C11 C12 76.3(9) . . . . ?
C1 C6 C11 C13 -161.7(8) . . . . ?
C2 C1 C6 C5 4.8(11) . . . . ?
C2 C1 C6 C11 -171.5(7) . . . . ?
C2 C3 C4 C5 1.2(13) . . . . ?
C3 C2 C7 C9 -61.9(10) . . . . ?
C3 C2 C7 C10 62.5(10) . . . . ?
C3 C4 C5 C6 -0.7(13) . . . . ?
C4 C5 C6 C1 -2.2(11) . . . . ?
C4 C5 C6 C11 174.1(7) . . . . ?
C5 C6 C11 C12 -99.8(9) . . . . ?
C5 C6 C11 C13 22.2(11) . . . . ?
C6 C1 C2 C3 -4.3(11) . . . . ?
C6 C1 C2 C7 172.1(7) . . . . ?
C7 C2 C3 C4 -175.4(8) . . . . ?
C14 O17 C25 C24 -178.9(5) . . . . ?
C15 O18 C16 C17 -176.1(5) . . . . ?
C16 O18 C15 C14 178.5(6) . . . . ?
C17 O13 C18 C19 174.9(6) . . . . ?
C18 O13 C17 C16 167.4(6) . . . . ?
C19 O14 C20 C21 171.5(7) . . . . ?
C20 O14 C19 C18 -149.4(7) . . . . ?
C21 O15 C22 C23 -135.8(7) . . . . ?
C22 O15 C21 C20 111.3(8) . . . . ?
C23 O16 C24 C25 168.4(6) . . . . ?
C24 O16 C23 C22 -155.3(6) . . . . ?
C25 O17 C14 C15 -167.7(5) . . . . ?
C26 C27 C28 C29 3.8(12) . . . . ?
C26 C27 C32 C33 -136.3(8) . . . . ?
C26 C27 C32 C34 100.0(9) . . . . ?
C26 C31 C35 C36 -162.4(7) . . . . ?
C26 C31 C35 C37 72.9(9) . . . . ?
C27 C26 C31 C30 4.5(11) . . . . ?
C27 C26 C31 C35 -171.7(7) . . . . ?
C27 C28 C29 C30 0.1(14) . . . . ?
C28 C27 C32 C33 42.1(10) . . . . ?
C28 C27 C32 C34 -81.6(9) . . . . ?
C28 C29 C30 C31 -1.8(15) . . . . ?
C29 C30 C31 C26 -0.4(13) . . . . ?
C29 C30 C31 C35 175.9(9) . . . . ?
C30 C31 C35 C36 21.7(11) . . . . ?
C30 C31 C35 C37 -103.1(9) . . . . ?
C31 C26 C27 C28 -6.2(12) . . . . ?
C31 C26 C27 C32 172.2(7) . . . . ?
C32 C27 C28 C29 -174.7(8) . . . . ?
C38 C39 C40 C41 -0.5(10) . . . . ?
C38 C39 C47 C48 -161.6(7) . . . . ?
C38 C39 C47 C49 76.1(9) . . . . ?
C38 C43 C44 C45 125.3(8) . . . . ?
C38 C43 C44 C46 -111.5(8) . . . . ?
C39 C38 C43 C42 -5.0(10) . . . . ?
C39 C38 C43 C44 170.8(7) . . . . ?
C39 C40 C41 C42 -2.6(11) . . . . ?
C40 C39 C47 C48 23.2(9) . . . . ?
C40 C39 C47 C49 -99.1(8) . . . . ?
C40 C41 C42 C43 1.9(11) . . . . ?
C41 C42 C43 C38 1.7(11) . . . . ?
C41 C42 C43 C44 -174.3(7) . . . . ?
C42 C43 C44 C45 -59.1(9) . . . . ?
C42 C43 C44 C46 64.2(9) . . . . ?
C43 C38 C39 C40 4.4(10) . . . . ?
C43 C38 C39 C47 -171.1(6) . . . . ?
C47 C39 C40 C41 174.9(6) . . . . ?
I1 I1A I1B I2 -102.1(13) . . . . ?
I1A I1 I1B I2 103.7(14) . . . . ?
I1B I1 I1A I2 -71.6(14) . . . . ?
I2 I1 I1A I1B 71.6(13) . . . . ?
I2 I1 I1B I1A -103.7(14) . . . . ?
I2 I1A I1B I1 102.1(13) . . . . ?

_smtbx_masks_special_details     
;
3[CH3OH] 
2 [H2O]
;
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 0.500 0.000 0.500 353.9 147.1 '6 CH3CH2OH'

_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 2.475
_oxdiff_exptl_absorpt_empirical_full_min 0.547
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_adi-289-sm
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj5y
_database_code_depnum_ccdc_archive 'CCDC 2257890'
loop_
_audit_author_name
_audit_author_address
'ADITYA BORAH'
;Jengraimukh college
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Sm
_chemical_formula_moiety         'C36 H62 O15 P2 Sm, 1.187(I2), C H4 O, H2 O'
_chemical_formula_sum            'C37 H68 I2.38 O17 P2 Sm'
_chemical_formula_weight         1298.59
_chemical_melting_point          ?
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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.0040(8)
_cell_length_b                   13.2938(6)
_cell_length_c                   15.9969(8)
_cell_angle_alpha                76.591(4)
_cell_angle_beta                 84.307(5)
_cell_angle_gamma                73.542(5)
_cell_volume                     2578.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24468
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.5760
_cell_measurement_theta_min      2.2930
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.61290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       .
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            66179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  rigaku
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          Sm
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10281
_reflns_number_total             11757
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.775
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+10.6931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          Sm
_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, All O(H,H) groups
2. Others
 Fixed Sof: I2(0.607) I2b(0.05) I3(0.607) I3b(0.02) I2a(0.05) I3a(0.04)
3.a Free rotating group:
 O17(H17A,H17B)
3.b Rotating group:
 O9(H9A,H9B)
3.c Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C19(H19), C22(H22)
3.d Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
3.e Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17)
3.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9C,H9D,H9E), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C37(H37A,H37B,H37C)
3.g Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O16(H16A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.79480(2) 0.37870(2) 0.78479(2) 0.01643(7) Uani 1 1 d . . . . .
I0AA I 0.18049(7) 0.10529(6) 1.32494(5) 0.03842(16) Uani 0.607 1 d . . P A 1
I1 I 0.04570(3) 0.16472(3) 1.15785(3) 0.03570(10) Uani 1 1 d . . . . .
I1AA I 0.32519(9) 0.04397(7) 1.45808(5) 0.0628(2) Uani 0.607 1 d . . P A 1
I2 I 0.2157(11) 0.0381(12) 1.3364(12) 0.094(5) Uani 0.05 1 d . . P B 2
I3 I 0.2423(17) 0.0507(12) 1.4718(14) 0.092(6) Uani 0.04 1 d . . P A -1
I4 I 0.221(3) 0.120(3) 1.3832(19) 0.088(12) Uani 0.02 1 d . . P B 2
I5 I 0.1284(15) 0.1092(17) 1.3117(15) 0.129(9) Uani 0.05 1 d . . P A -1
P1 P 0.84728(9) 0.50653(9) 0.56372(7) 0.0181(2) Uani 1 1 d . . . . .
P2 P 0.59567(9) 0.35556(9) 0.97000(7) 0.0157(2) Uani 1 1 d . . . . .
O1 O 0.8052(2) 0.4946(2) 0.65536(19) 0.0188(6) Uani 1 1 d . . . . .
O2 O 0.9315(3) 0.4103(3) 0.5440(2) 0.0212(7) Uani 1 1 d . . . . .
O3 O 0.8862(3) 0.6100(3) 0.5362(2) 0.0232(7) Uani 1 1 d . . . . .
H3 H 0.946131 0.596302 0.510105 0.035 Uiso 1 1 calc R U . . .
O4 O 0.7406(2) 0.5291(3) 0.51146(19) 0.0201(6) Uani 1 1 d . . . . .
O5 O 0.6872(2) 0.3545(2) 0.9048(2) 0.0203(7) Uani 1 1 d . . . . .
O6 O 0.4857(2) 0.4126(2) 0.9274(2) 0.0193(6) Uani 1 1 d . . . . .
H6 H 0.458224 0.470246 0.943918 0.029 Uiso 1 1 calc R U . . .
O7 O 0.6052(3) 0.3965(2) 1.0478(2) 0.0200(6) Uani 1 1 d . . . . .
O8 O 0.5959(2) 0.2313(2) 0.9943(2) 0.0181(6) Uani 1 1 d . . . . .
O9 O 0.9279(3) 0.2765(3) 0.6993(2) 0.0249(7) Uani 1 1 d . . . . .
H9A H 0.914564 0.207340 0.692552 0.037 Uiso 1 1 d R U . . .
H9B H 0.931576 0.311628 0.636990 0.037 Uiso 1 1 d R U . . .
O10 O 0.9334(3) 0.2571(3) 0.8949(2) 0.0236(7) Uani 1 1 d . . . . .
O11 O 0.9536(3) 0.4476(3) 0.8039(2) 0.0229(7) Uani 1 1 d . . . . .
O12 O 0.7527(3) 0.5590(2) 0.8224(2) 0.0213(7) Uani 1 1 d . . . . .
O13 O 0.6058(3) 0.5038(3) 0.7520(2) 0.0217(7) Uani 1 1 d . . . . .
O14 O 0.6758(3) 0.3146(3) 0.7022(2) 0.0243(7) Uani 1 1 d . . . . .
O15 O 0.8046(3) 0.1750(2) 0.8269(2) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.7430(4) 0.5283(4) 0.4237(3) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.7243(4) 0.6260(4) 0.3637(3) 0.0241(10) Uani 1 1 d . . . . .
C3 C 0.7214(4) 0.6229(4) 0.2774(3) 0.0301(11) Uani 1 1 d . . . . .
H3A H 0.707629 0.688144 0.235250 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7383(4) 0.5267(5) 0.2520(3) 0.0324(12) Uani 1 1 d . . . . .
H4 H 0.738593 0.526112 0.192746 0.039 Uiso 1 1 calc R U . . .
C5 C 0.7548(4) 0.4319(4) 0.3124(3) 0.0280(11) Uani 1 1 d . . . . .
H5 H 0.765561 0.366376 0.294197 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7559(4) 0.4301(4) 0.4003(3) 0.0251(10) Uani 1 1 d . . . . .
C7 C 0.7048(4) 0.7329(4) 0.3912(3) 0.0253(10) Uani 1 1 d . . . . .
H7 H 0.720484 0.717677 0.453538 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5890(5) 0.8002(6) 0.3788(6) 0.058(2) Uani 1 1 d . . . . .
H8A H 0.541520 0.764904 0.419124 0.087 Uiso 1 1 calc R U . . .
H8B H 0.569311 0.807303 0.319754 0.087 Uiso 1 1 calc R U . . .
H8C H 0.581564 0.871504 0.389698 0.087 Uiso 1 1 calc R U . . .
C9 C 0.7784(6) 0.7968(6) 0.3404(5) 0.058(2) Uani 1 1 d . . . . .
H9C H 0.852897 0.752804 0.345553 0.087 Uiso 1 1 calc R U . . .
H9D H 0.770255 0.861341 0.362860 0.087 Uiso 1 1 calc R U . . .
H9E H 0.759706 0.817754 0.279741 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7637(5) 0.3251(4) 0.4661(4) 0.0313(11) Uani 1 1 d . . . . .
H10 H 0.771569 0.338803 0.523696 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6593(6) 0.2922(5) 0.4698(4) 0.0499(17) Uani 1 1 d . . . . .
H11A H 0.600087 0.345836 0.490544 0.075 Uiso 1 1 calc R U . . .
H11B H 0.666707 0.222113 0.508996 0.075 Uiso 1 1 calc R U . . .
H11C H 0.644366 0.287463 0.412156 0.075 Uiso 1 1 calc R U . . .
C12 C 0.8618(7) 0.2357(5) 0.4489(5) 0.0571(19) Uani 1 1 d . . . . .
H12A H 0.926424 0.261002 0.443920 0.086 Uiso 1 1 calc R U . . .
H12B H 0.853288 0.215660 0.395322 0.086 Uiso 1 1 calc R U . . .
H12C H 0.868527 0.173033 0.496632 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5422(4) 0.1832(3) 1.0663(3) 0.0180(9) Uani 1 1 d . . . . .
C14 C 0.4439(4) 0.1669(3) 1.0544(3) 0.0189(9) Uani 1 1 d . . . . .
C15 C 0.3946(4) 0.1138(4) 1.1260(3) 0.0218(9) Uani 1 1 d . . . . .
H15 H 0.326375 0.103462 1.120682 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4437(4) 0.0758(4) 1.2047(3) 0.0272(11) Uani 1 1 d . . . . .
H16 H 0.408912 0.040079 1.252728 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5443(4) 0.0902(4) 1.2133(3) 0.0256(10) Uani 1 1 d . . . . .
H17 H 0.577943 0.063185 1.267038 0.031 Uiso 1 1 calc R U . . .
C18 C 0.5958(4) 0.1438(3) 1.1436(3) 0.0196(9) Uani 1 1 d . . . . .
C19 C 0.3891(4) 0.2047(4) 0.9687(3) 0.0194(9) Uani 1 1 d . . . . .
H19 H 0.438646 0.235386 0.924930 0.023 Uiso 1 1 calc R U . . .
C20 C 0.2852(4) 0.2926(4) 0.9724(3) 0.0252(10) Uani 1 1 d . . . . .
H20A H 0.234841 0.264409 1.014719 0.038 Uiso 1 1 calc R U . . .
H20B H 0.253495 0.316797 0.915693 0.038 Uiso 1 1 calc R U . . .
H20C H 0.300346 0.353153 0.989224 0.038 Uiso 1 1 calc R U . . .
C21 C 0.3683(5) 0.1107(4) 0.9393(4) 0.0323(12) Uani 1 1 d . . . . .
H21A H 0.317438 0.080916 0.979949 0.048 Uiso 1 1 calc R U . . .
H21B H 0.435958 0.054949 0.937204 0.048 Uiso 1 1 calc R U . . .
H21C H 0.338254 0.136019 0.881995 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7087(4) 0.1519(4) 1.1518(3) 0.0230(10) Uani 1 1 d . . . . .
H22 H 0.725696 0.203931 1.099899 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7202(4) 0.1925(6) 1.2309(4) 0.0457(16) Uani 1 1 d . . . . .
H23A H 0.699657 0.145151 1.282604 0.069 Uiso 1 1 calc R U . . .
H23B H 0.673484 0.265499 1.226835 0.069 Uiso 1 1 calc R U . . .
H23C H 0.794931 0.192840 1.234350 0.069 Uiso 1 1 calc R U . . .
C24 C 0.7889(4) 0.0423(4) 1.1519(4) 0.0301(11) Uani 1 1 d . . . . .
H24A H 0.779339 0.017053 1.101043 0.045 Uiso 1 1 calc R U . . .
H24B H 0.776577 -0.009238 1.203933 0.045 Uiso 1 1 calc R U . . .
H24C H 0.862184 0.049127 1.150716 0.045 Uiso 1 1 calc R U . . .
C25 C 1.0342(4) 0.2820(4) 0.8931(4) 0.0316(12) Uani 1 1 d . . . . .
H25A H 1.080868 0.258396 0.844610 0.038 Uiso 1 1 calc R U . . .
H25B H 1.071589 0.244956 0.947344 0.038 Uiso 1 1 calc R U . . .
C26 C 1.0103(4) 0.3998(4) 0.8827(4) 0.0333(12) Uani 1 1 d . . . . .
H26A H 0.965359 0.423196 0.932017 0.040 Uiso 1 1 calc R U . . .
H26B H 1.077571 0.421629 0.879431 0.040 Uiso 1 1 calc R U . . .
C27 C 0.9310(4) 0.5636(4) 0.7835(4) 0.0282(11) Uani 1 1 d . . . . .
H27A H 0.918912 0.591238 0.721198 0.034 Uiso 1 1 calc R U . . .
H27B H 0.992755 0.585379 0.797797 0.034 Uiso 1 1 calc R U . . .
C28 C 0.8330(4) 0.6093(4) 0.8344(4) 0.0322(12) Uani 1 1 d . . . . .
H28A H 0.848912 0.593821 0.896004 0.039 Uiso 1 1 calc R U . . .
H28B H 0.807718 0.688032 0.813655 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6424(4) 0.6201(4) 0.8294(3) 0.0255(10) Uani 1 1 d . . . . .
H29A H 0.638283 0.695468 0.830013 0.031 Uiso 1 1 calc R U . . .
H29B H 0.607473 0.588871 0.883051 0.031 Uiso 1 1 calc R U . . .
C30 C 0.5874(4) 0.6155(4) 0.7517(4) 0.0305(11) Uani 1 1 d . . . . .
H30A H 0.509524 0.650472 0.755732 0.037 Uiso 1 1 calc R U . . .
H30B H 0.617948 0.652447 0.698234 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5525(4) 0.4879(4) 0.6839(3) 0.0252(10) Uani 1 1 d . . . . .
H31A H 0.586896 0.511437 0.627491 0.030 Uiso 1 1 calc R U . . .
H31B H 0.476089 0.529436 0.683645 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5622(4) 0.3688(4) 0.7012(3) 0.0267(10) Uani 1 1 d . . . . .
H32A H 0.526746 0.345732 0.757175 0.032 Uiso 1 1 calc R U . . .
H32B H 0.527812 0.351981 0.655515 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6969(4) 0.1993(4) 0.7122(3) 0.0282(11) Uani 1 1 d . . . . .
H33A H 0.760727 0.172584 0.676109 0.034 Uiso 1 1 calc R U . . .
H33B H 0.634927 0.182707 0.692619 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7160(4) 0.1446(4) 0.8038(3) 0.0258(10) Uani 1 1 d . . . . .
H34A H 0.651667 0.167999 0.840412 0.031 Uiso 1 1 calc R U . . .
H34B H 0.733472 0.065698 0.810556 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8413(4) 0.1224(4) 0.9119(3) 0.0241(10) Uani 1 1 d . . . . .
H35A H 0.848826 0.044322 0.921872 0.029 Uiso 1 1 calc R U . . .
H35B H 0.789842 0.152031 0.955730 0.029 Uiso 1 1 calc R U . . .
C36 C 0.9473(4) 0.1425(4) 0.9170(3) 0.0274(11) Uani 1 1 d . . . . .
H36A H 0.974089 0.112827 0.975927 0.033 Uiso 1 1 calc R U . . .
H36B H 1.000133 0.107275 0.876578 0.033 Uiso 1 1 calc R U . . .
O16 O 0.9942(4) 0.0696(3) 0.6930(3) 0.0566(13) Uani 1 1 d . . . . .
H16A H 0.981938 0.016515 0.728419 0.085 Uiso 1 1 calc R U . . .
C37 C 1.0513(7) 0.0353(7) 0.6193(6) 0.070(2) Uani 1 1 d . . . . .
H37A H 1.060104 0.097988 0.575850 0.105 Uiso 1 1 calc R U . . .
H37B H 1.011072 -0.003100 0.595507 0.105 Uiso 1 1 calc R U . . .
H37C H 1.122047 -0.012590 0.635941 0.105 Uiso 1 1 calc R U . . .
O17 O 0.8250(3) 0.4192(3) 1.0645(3) 0.0400(9) Uani 1 1 d G . . . .
H17A H 0.865589 0.357964 1.090651 0.060 Uiso 1 1 d G U . . .
H17B H 0.761585 0.412273 1.059116 0.060 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.294(3) . ?
Sm1 O5 2.277(3) . ?
Sm1 O9 2.403(3) . ?
Sm1 O10 2.574(3) . ?
Sm1 O11 2.554(3) . ?
Sm1 O12 2.504(3) . ?
Sm1 O13 2.572(3) . ?
Sm1 O14 2.558(3) . ?
Sm1 O15 2.603(3) . ?
I0AA I1AA 2.8039(14) . ?
I0AA I3 2.439(17) . ?
I0AA I5 0.714(15) . ?
I1 I5 2.64(2) . ?
I1AA I3 1.06(2) . ?
I2 I4 1.48(3) . ?
I3 I5 2.92(2) . ?
P1 O1 1.502(3) . ?
P1 O2 1.504(3) . ?
P1 O3 1.553(3) . ?
P1 O4 1.610(3) . ?
P2 O5 1.502(3) . ?
P2 O6 1.557(3) . ?
P2 O7 1.498(3) . ?
P2 O8 1.606(3) . ?
O3 H3 0.8400 . ?
O4 C1 1.403(5) . ?
O6 H6 0.8400 . ?
O8 C13 1.406(5) . ?
O9 H9A 1.0125 . ?
O9 H9B 1.0004 . ?
O10 C25 1.437(6) . ?
O10 C36 1.443(6) . ?
O11 C26 1.443(6) . ?
O11 C27 1.450(6) . ?
O12 C28 1.437(6) . ?
O12 C29 1.443(6) . ?
O13 C30 1.435(6) . ?
O13 C31 1.432(6) . ?
O14 C32 1.449(6) . ?
O14 C33 1.451(6) . ?
O15 C34 1.431(6) . ?
O15 C35 1.437(6) . ?
C1 C2 1.398(7) . ?
C1 C6 1.402(7) . ?
C2 C3 1.396(7) . ?
C2 C7 1.530(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(7) . ?
C6 C10 1.524(7) . ?
C7 H7 1.0000 . ?
C7 C8 1.523(8) . ?
C7 C9 1.511(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.533(8) . ?
C10 C12 1.529(9) . ?
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 1.392(6) . ?
C13 C18 1.398(6) . ?
C14 C15 1.400(6) . ?
C14 C19 1.520(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(7) . ?
C18 C22 1.522(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.522(6) . ?
C19 C21 1.531(6) . ?
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 1.522(7) . ?
C22 C24 1.532(7) . ?
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 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.488(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.490(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
O16 H16A 0.8400 . ?
O16 C37 1.425(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O17 H17A 0.8708 . ?
O17 H17B 0.8702 . ?

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 Sm1 O9 74.59(11) . . ?
O1 Sm1 O10 134.14(11) . . ?
O1 Sm1 O11 77.75(11) . . ?
O1 Sm1 O12 75.78(11) . . ?
O1 Sm1 O13 72.03(10) . . ?
O1 Sm1 O14 82.72(11) . . ?
O1 Sm1 O15 133.02(10) . . ?
O5 Sm1 O1 142.24(11) . . ?
O5 Sm1 O9 140.37(11) . . ?
O5 Sm1 O10 79.14(11) . . ?
O5 Sm1 O11 114.52(11) . . ?
O5 Sm1 O12 79.04(11) . . ?
O5 Sm1 O13 71.64(11) . . ?
O5 Sm1 O14 90.11(11) . . ?
O5 Sm1 O15 73.11(10) . . ?
O9 Sm1 O10 76.57(11) . . ?
O9 Sm1 O11 81.10(11) . . ?
O9 Sm1 O12 137.22(11) . . ?
O9 Sm1 O13 132.19(11) . . ?
O9 Sm1 O14 79.33(11) . . ?
O9 Sm1 O15 67.94(11) . . ?
O10 Sm1 O15 62.06(10) . . ?
O11 Sm1 O10 63.08(10) . . ?
O11 Sm1 O13 122.75(10) . . ?
O11 Sm1 O14 155.37(11) . . ?
O11 Sm1 O15 121.43(10) . . ?
O12 Sm1 O10 104.02(11) . . ?
O12 Sm1 O11 62.88(10) . . ?
O12 Sm1 O13 63.15(10) . . ?
O12 Sm1 O14 126.24(10) . . ?
O12 Sm1 O15 150.65(10) . . ?
O13 Sm1 O10 149.71(10) . . ?
O13 Sm1 O15 114.78(10) . . ?
O14 Sm1 O10 125.51(10) . . ?
O14 Sm1 O13 63.44(10) . . ?
O14 Sm1 O15 63.68(10) . . ?
I3 I0AA I1AA 22.0(6) . . ?
I5 I0AA I1AA 148.2(19) . . ?
I5 I0AA I3 127(2) . . ?
I3 I1AA I0AA 59.3(10) . . ?
I0AA I3 I5 11.3(4) . . ?
I1AA I3 I0AA 98.8(14) . . ?
I1AA I3 I5 109.9(15) . . ?
I0AA I5 I1 132(2) . . ?
I0AA I5 I3 42.1(17) . . ?
I1 I5 I3 173.6(10) . . ?
O1 P1 O2 115.09(18) . . ?
O1 P1 O3 109.89(18) . . ?
O1 P1 O4 102.46(17) . . ?
O2 P1 O3 111.54(18) . . ?
O2 P1 O4 110.95(18) . . ?
O3 P1 O4 106.20(18) . . ?
O5 P2 O6 111.42(18) . . ?
O5 P2 O8 101.73(17) . . ?
O6 P2 O8 103.35(17) . . ?
O7 P2 O5 115.76(19) . . ?
O7 P2 O6 111.60(18) . . ?
O7 P2 O8 111.86(18) . . ?
P1 O1 Sm1 146.27(19) . . ?
P1 O3 H3 109.5 . . ?
C1 O4 P1 122.9(3) . . ?
P2 O5 Sm1 166.4(2) . . ?
P2 O6 H6 109.5 . . ?
C13 O8 P2 125.2(3) . . ?
Sm1 O9 H9A 115.4 . . ?
Sm1 O9 H9B 114.8 . . ?
H9A O9 H9B 98.5 . . ?
C25 O10 Sm1 117.7(3) . . ?
C25 O10 C36 111.0(4) . . ?
C36 O10 Sm1 120.6(3) . . ?
C26 O11 Sm1 116.6(3) . . ?
C26 O11 C27 112.3(4) . . ?
C27 O11 Sm1 113.8(3) . . ?
C28 O12 Sm1 123.8(3) . . ?
C28 O12 C29 116.6(4) . . ?
C29 O12 Sm1 119.6(3) . . ?
C30 O13 Sm1 118.2(3) . . ?
C31 O13 Sm1 116.7(3) . . ?
C31 O13 C30 112.0(4) . . ?
C32 O14 Sm1 117.5(3) . . ?
C32 O14 C33 112.6(4) . . ?
C33 O14 Sm1 116.4(3) . . ?
C34 O15 Sm1 116.4(3) . . ?
C34 O15 C35 114.0(4) . . ?
C35 O15 Sm1 114.8(3) . . ?
C2 C1 O4 118.9(4) . . ?
C2 C1 C6 122.5(4) . . ?
C6 C1 O4 118.4(4) . . ?
C1 C2 C7 121.7(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 120.8(4) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.3(4) . . ?
C1 C6 C10 122.8(4) . . ?
C5 C6 C10 119.8(5) . . ?
C2 C7 H7 108.5 . . ?
C8 C7 C2 111.7(4) . . ?
C8 C7 H7 108.5 . . ?
C9 C7 C2 110.5(5) . . ?
C9 C7 H7 108.5 . . ?
C9 C7 C8 108.9(5) . . ?
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 H9C 109.5 . . ?
C7 C9 H9D 109.5 . . ?
C7 C9 H9E 109.5 . . ?
H9C C9 H9D 109.5 . . ?
H9C C9 H9E 109.5 . . ?
H9D C9 H9E 109.5 . . ?
C6 C10 H10 107.5 . . ?
C6 C10 C11 109.8(5) . . ?
C6 C10 C12 112.5(5) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 111.8(5) . . ?
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 O8 118.2(4) . . ?
C14 C13 C18 123.5(4) . . ?
C18 C13 O8 117.9(4) . . ?
C13 C14 C15 117.2(4) . . ?
C13 C14 C19 123.2(4) . . ?
C15 C14 C19 119.6(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C22 122.3(4) . . ?
C17 C18 C13 117.3(4) . . ?
C17 C18 C22 120.2(4) . . ?
C14 C19 H19 107.8 . . ?
C14 C19 C20 111.7(4) . . ?
C14 C19 C21 111.1(4) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 110.6(4) . . ?
C21 C19 H19 107.8 . . ?
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 107.9 . . ?
C18 C22 C24 109.3(4) . . ?
C23 C22 C18 113.0(4) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 110.7(4) . . ?
C24 C22 H22 107.9 . . ?
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 . . ?
O10 C25 H25A 110.3 . . ?
O10 C25 H25B 110.3 . . ?
O10 C25 C26 107.0(4) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
O11 C26 C25 106.9(4) . . ?
O11 C26 H26A 110.3 . . ?
O11 C26 H26B 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O11 C27 H27A 109.9 . . ?
O11 C27 H27B 109.9 . . ?
O11 C27 C28 108.8(4) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
O12 C28 C27 106.7(4) . . ?
O12 C28 H28A 110.4 . . ?
O12 C28 H28B 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O12 C29 H29A 110.4 . . ?
O12 C29 H29B 110.4 . . ?
O12 C29 C30 106.8(4) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
O13 C30 C29 106.3(4) . . ?
O13 C30 H30A 110.5 . . ?
O13 C30 H30B 110.5 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
O13 C31 H31A 110.5 . . ?
O13 C31 H31B 110.5 . . ?
O13 C31 C32 106.1(4) . . ?
H31A C31 H31B 108.7 . . ?
C32 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
O14 C32 C31 106.8(4) . . ?
O14 C32 H32A 110.4 . . ?
O14 C32 H32B 110.4 . . ?
C31 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
O14 C33 H33A 109.6 . . ?
O14 C33 H33B 109.6 . . ?
O14 C33 C34 110.3(4) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
O15 C34 C33 105.7(4) . . ?
O15 C34 H34A 110.6 . . ?
O15 C34 H34B 110.6 . . ?
C33 C34 H34A 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
O15 C35 H35A 110.5 . . ?
O15 C35 H35B 110.5 . . ?
O15 C35 C36 106.4(4) . . ?
H35A C35 H35B 108.6 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
O10 C36 C35 108.1(4) . . ?
O10 C36 H36A 110.1 . . ?
O10 C36 H36B 110.1 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C37 O16 H16A 109.5 . . ?
O16 C37 H37A 109.5 . . ?
O16 C37 H37B 109.5 . . ?
O16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H17A O17 H17B 109.4 . . ?

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
Sm1 O10 C25 C26 43.3(5) . . . . ?
Sm1 O10 C36 C35 -32.7(5) . . . . ?
Sm1 O11 C26 C25 49.6(5) . . . . ?
Sm1 O11 C27 C28 53.8(5) . . . . ?
Sm1 O12 C28 C27 25.2(6) . . . . ?
Sm1 O12 C29 C30 -45.9(5) . . . . ?
Sm1 O13 C30 C29 -43.3(5) . . . . ?
Sm1 O13 C31 C32 49.1(4) . . . . ?
Sm1 O14 C32 C31 44.6(4) . . . . ?
Sm1 O14 C33 C34 42.6(5) . . . . ?
Sm1 O15 C34 C33 47.9(4) . . . . ?
Sm1 O15 C35 C36 -55.4(4) . . . . ?
I0AA I1AA I3 I5 2.0(4) . . . . ?
I1AA I0AA I5 I1 -172.8(8) . . . . ?
I1AA I0AA I5 I3 6.7(17) . . . . ?
I3 I0AA I5 I1 -179.5(10) . . . . ?
P1 O4 C1 C2 -98.4(5) . . . . ?
P1 O4 C1 C6 86.5(5) . . . . ?
P2 O8 C13 C14 99.7(4) . . . . ?
P2 O8 C13 C18 -87.2(5) . . . . ?
O1 P1 O4 C1 -169.3(3) . . . . ?
O2 P1 O1 Sm1 -13.6(4) . . . . ?
O2 P1 O4 C1 -45.9(4) . . . . ?
O3 P1 O1 Sm1 -140.6(3) . . . . ?
O3 P1 O4 C1 75.4(4) . . . . ?
O4 P1 O1 Sm1 106.9(3) . . . . ?
O4 C1 C2 C3 -176.6(4) . . . . ?
O4 C1 C2 C7 1.9(7) . . . . ?
O4 C1 C6 C5 178.1(4) . . . . ?
O4 C1 C6 C10 2.0(7) . . . . ?
O5 P2 O8 C13 164.9(3) . . . . ?
O6 P2 O5 Sm1 7.7(9) . . . . ?
O6 P2 O8 C13 -79.4(4) . . . . ?
O7 P2 O5 Sm1 -121.2(8) . . . . ?
O7 P2 O8 C13 40.7(4) . . . . ?
O8 P2 O5 Sm1 117.3(8) . . . . ?
O8 C13 C14 C15 176.7(4) . . . . ?
O8 C13 C14 C19 -3.9(6) . . . . ?
O8 C13 C18 C17 -176.1(4) . . . . ?
O8 C13 C18 C22 0.3(6) . . . . ?
O10 C25 C26 O11 -58.4(5) . . . . ?
O11 C27 C28 O12 -49.3(6) . . . . ?
O12 C29 C30 O13 54.9(5) . . . . ?
O13 C31 C32 O14 -59.0(5) . . . . ?
O14 C33 C34 O15 -57.9(5) . . . . ?
O15 C35 C36 O10 55.3(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C7 C8 -110.0(6) . . . . ?
C1 C2 C7 C9 128.6(6) . . . . ?
C1 C6 C10 C11 106.5(6) . . . . ?
C1 C6 C10 C12 -128.3(6) . . . . ?
C2 C1 C6 C5 3.1(7) . . . . ?
C2 C1 C6 C10 -173.0(5) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C2 C7 C8 68.4(7) . . . . ?
C3 C2 C7 C9 -53.1(7) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C4 C5 C6 C1 -2.0(7) . . . . ?
C4 C5 C6 C10 174.2(5) . . . . ?
C5 C6 C10 C11 -69.5(6) . . . . ?
C5 C6 C10 C12 55.7(7) . . . . ?
C6 C1 C2 C3 -1.6(7) . . . . ?
C6 C1 C2 C7 176.8(4) . . . . ?
C7 C2 C3 C4 -179.6(5) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C13 C14 C19 C20 -113.4(5) . . . . ?
C13 C14 C19 C21 122.6(5) . . . . ?
C13 C18 C22 C23 133.3(5) . . . . ?
C13 C18 C22 C24 -102.9(5) . . . . ?
C14 C13 C18 C17 -3.4(7) . . . . ?
C14 C13 C18 C22 172.9(4) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C15 C14 C19 C20 66.0(5) . . . . ?
C15 C14 C19 C21 -57.9(6) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C16 C17 C18 C22 -175.6(4) . . . . ?
C17 C18 C22 C23 -50.5(6) . . . . ?
C17 C18 C22 C24 73.3(6) . . . . ?
C18 C13 C14 C15 4.0(7) . . . . ?
C18 C13 C14 C19 -176.5(4) . . . . ?
C19 C14 C15 C16 178.4(4) . . . . ?
C25 O10 C36 C35 -176.3(4) . . . . ?
C26 O11 C27 C28 -81.5(5) . . . . ?
C27 O11 C26 C25 -176.5(4) . . . . ?
C28 O12 C29 C30 131.5(4) . . . . ?
C29 O12 C28 C27 -152.0(4) . . . . ?
C30 O13 C31 C32 -170.2(4) . . . . ?
C31 O13 C30 C29 176.7(4) . . . . ?
C32 O14 C33 C34 -97.4(5) . . . . ?
C33 O14 C32 C31 -175.9(4) . . . . ?
C34 O15 C35 C36 166.7(4) . . . . ?
C35 O15 C34 C33 -175.0(4) . . . . ?
C36 O10 C25 C26 -171.9(4) . . . . ?

_olex2_exptl_crystal_mounting_method ' '
_olex2_submission_original_sample_id 4_ADI_Sm
_olex2_submission_special_instructions 'No special instructions were received'
