#------------------------------------------------------------------------------
#$Date: 2023-05-25 01:54:21 +0300 (Thu, 25 May 2023) $
#$Revision: 283993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713155
loop_
_publ_author_name
'Borah, Aditya'
'Dey, Sourav'
'Gupta, Sandeep Kumar'
'Rajaraman, Gopalan'
'Murugavel, Ramaswamy'
_publ_section_title
;
 Field-Induced SIM Behaviour in Early Lanthanide(III) Organophosphates
 Incorporating 18-crown-6
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01206A
_journal_year                    2023
_chemical_formula_moiety         'C96 H151 O36 P6 Pr2, I3, 2(C2 H6 O)'
_chemical_formula_sum            'C100 H163 I3 O38 P6 Pr2'
_chemical_formula_weight         2821.63
_chemical_name_systematic        'Pr Crown'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fsj3w
_audit_creation_date             2023-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-04-20 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                111.8356(12)
_cell_angle_beta                 90.6420(10)
_cell_angle_gamma                111.7694(12)
_cell_formula_units_Z            1
_cell_length_a                   14.33192(19)
_cell_length_b                   15.0410(2)
_cell_length_c                   17.6013(2)
_cell_measurement_reflns_used    69204
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6950
_cell_measurement_theta_min      2.2880
_cell_volume                     3221.53(9)
_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)'
_diffrn_ambient_temperature      150.00
_diffrn_detector                 'CCD plate'
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_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_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_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
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.085
_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_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0353
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10770
_reflns_number_total             11252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01206a2.cif
_cod_data_source_block           adi-410-pr-crown-dipp-re
_cod_original_cell_volume        3221.52(8)
_cod_database_code               7713155
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Pr C O P I '
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. 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)
;
_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.
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
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'
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_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_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) . . . . ?
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'
