#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:39:24 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247738 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703022.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_7703022
loop_
_publ_author_name
'Arnold, Polly L.'
'Wang, Kai'
'Gray, Steven J.'
'Moreau, Liane M.'
'Booth, Corwin H.'
'Curcio, Massimiliano'
'Wells, Jordann A. L.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Dicerium letterbox-shaped tetraphenolates: f-block complexes designed for
 two-electron chemistry.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              877
_journal_page_last               884
_journal_paper_doi               10.1039/c9dt03291f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C44 H67 I O5 Pr, 3(C4 H8 O)'
_chemical_formula_sum            'C56 H91 I O8 Pr'
_chemical_formula_weight         1160.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-18 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                95.053(4)
_cell_angle_beta                 116.088(5)
_cell_angle_gamma                115.951(6)
_cell_formula_units_Z            2
_cell_length_a                   15.3646(9)
_cell_length_b                   15.4365(9)
_cell_length_c                   15.9168(8)
_cell_measurement_temperature    120
_cell_volume                     2858.8(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35153
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.083
_diffrn_reflns_theta_min         3.396
_exptl_absorpt_coefficient_mu    11.153
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.0978
_refine_diff_density_max         2.409
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00141(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11813
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0655
_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)+(0.0976P)²+5.0312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1823
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9601
_reflns_number_total             11813
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03291f2.cif
_cod_data_source_block           po17001_refinalized
_cod_depositor_comments
'Adding full bibliography for 7703018--7703028.cif.'
_cod_original_cell_volume        2858.8(3)
_cod_database_code               7703022
_shelx_shelxl_version_number     2018/3
_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
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), 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), C49(H49A,H49B), C50(H50A,
 H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B),
 C55(H55A,H55B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C10(H10), C21(H21), C23(H23)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pr1 Pr 0.62337(3) 0.25932(2) 0.27307(3) 0.02654(13) Uani 1 1 d .
I1 I 0.55275(4) 0.42462(4) 0.25623(4) 0.04840(16) Uani 1 1 d .
O1 O 0.4486(4) 0.1331(3) 0.2114(3) 0.0277(8) Uani 1 1 d .
O2 O 0.6947(3) 0.1609(3) 0.3006(3) 0.0271(8) Uani 1 1 d .
O3 O 0.8227(5) 0.4134(4) 0.3339(4) 0.0466(12) Uani 1 1 d .
O4 O 0.5933(5) 0.2246(4) 0.1058(4) 0.0422(11) Uani 1 1 d .
O5 O 0.6762(5) 0.3007(4) 0.4479(4) 0.0412(11) Uani 1 1 d .
C1 C 0.5242(5) 0.0238(4) 0.3287(4) 0.0244(11) Uani 1 1 d .
H1 H 0.556948 0.097612 0.341338 0.029 Uiso 1 1 calc R
C2 C 0.5100(5) 0.0059(4) 0.4159(4) 0.0230(10) Uani 1 1 d .
C3 C 0.4091(5) -0.0153(5) 0.4108(4) 0.0276(12) Uani 1 1 d .
H3 H 0.347616 -0.025699 0.351511 0.033 Uiso 1 1 calc R
C4 C 0.6002(5) 0.0210(5) 0.5061(5) 0.0264(11) Uani 1 1 d .
H4 H 0.668053 0.035198 0.511139 0.032 Uiso 1 1 calc R
C5 C 0.4108(5) -0.0287(5) 0.2298(4) 0.0242(11) Uani 1 1 d .
C6 C 0.3755(5) 0.0307(5) 0.1783(5) 0.0254(11) Uani 1 1 d .
C7 C 0.2631(5) -0.0183(5) 0.0928(4) 0.0246(11) Uani 1 1 d .
C8 C 0.1949(5) -0.1254(5) 0.0576(5) 0.0293(12) Uani 1 1 d .
H8 H 0.122480 -0.157729 -0.000107 0.035 Uiso 1 1 calc R
C9 C 0.2298(5) -0.1865(5) 0.1047(5) 0.0283(12) Uani 1 1 d .
C10 C 0.3381(5) -0.1355(5) 0.1920(5) 0.0260(11) Uani 1 1 d .
H10 H 0.362621 -0.173936 0.226258 0.031 Uiso 1 1 calc R
C11 C 0.2143(5) 0.0447(5) 0.0433(5) 0.0295(12) Uani 1 1 d .
C12 C 0.2205(6) 0.1164(6) 0.1221(6) 0.0378(15) Uani 1 1 d .
H12A H 0.183205 0.076743 0.152274 0.057 Uiso 1 1 calc GR
H12B H 0.183082 0.150712 0.090819 0.057 Uiso 1 1 calc GR
H12C H 0.299242 0.166367 0.172320 0.057 Uiso 1 1 calc GR
C13 C 0.0877(5) -0.0249(6) -0.0425(5) 0.0357(14) Uani 1 1 d .
H13A H 0.080899 -0.071932 -0.092094 0.053 Uiso 1 1 calc GR
H13B H 0.060472 0.016651 -0.071989 0.053 Uiso 1 1 calc GR
H13C H 0.042793 -0.062814 -0.016817 0.053 Uiso 1 1 calc GR
C14 C 0.2811(6) 0.1097(6) 0.0000(5) 0.0361(14) Uani 1 1 d .
H14A H 0.358271 0.159940 0.053180 0.054 Uiso 1 1 calc GR
H14B H 0.244822 0.143728 -0.034070 0.054 Uiso 1 1 calc GR
H14C H 0.281677 0.065742 -0.046073 0.054 Uiso 1 1 calc GR
C15 C 0.0418(8) -0.3325(7) 0.0641(10) 0.067(3) Uani 1 1 d .
H15A H 0.062926 -0.308633 0.131893 0.100 Uiso 1 1 calc GR
H15B H -0.009362 -0.405773 0.036082 0.100 Uiso 1 1 calc GR
H15C H 0.004535 -0.301078 0.025951 0.100 Uiso 1 1 calc GR
C16 C 0.1167(9) -0.3449(6) -0.0453(7) 0.064(3) Uani 1 1 d .
H16A H 0.086845 -0.309376 -0.083866 0.095 Uiso 1 1 calc GR
H16B H 0.059509 -0.417069 -0.073996 0.095 Uiso 1 1 calc GR
H16C H 0.183179 -0.334332 -0.045126 0.095 Uiso 1 1 calc GR
C17 C 0.2046(8) -0.3576(6) 0.1221(7) 0.054(2) Uani 1 1 d .
H17A H 0.272483 -0.341049 0.121902 0.082 Uiso 1 1 calc GR
H17B H 0.151394 -0.430568 0.092329 0.082 Uiso 1 1 calc GR
H17C H 0.224346 -0.334714 0.189471 0.082 Uiso 1 1 calc GR
C18 C 0.6106(5) 0.0025(5) 0.3243(4) 0.0234(11) Uani 1 1 d .
C19 C 0.6955(5) 0.0771(4) 0.3104(4) 0.0229(11) Uani 1 1 d .
C20 C 0.7779(5) 0.0580(5) 0.3115(4) 0.0260(11) Uani 1 1 d .
C21 C 0.7686(5) -0.0340(5) 0.3180(5) 0.0282(12) Uani 1 1 d .
H21 H 0.822400 -0.045881 0.316739 0.034 Uiso 1 1 calc R
C22 C 0.6822(5) -0.1114(5) 0.3267(5) 0.0291(12) Uani 1 1 d .
C23 C 0.6063(5) -0.0888(5) 0.3321(5) 0.0271(11) Uani 1 1 d .
H23 H 0.550681 -0.135935 0.341220 0.033 Uiso 1 1 calc R
C24 C 0.8780(5) 0.1404(5) 0.3079(5) 0.0317(13) Uani 1 1 d .
C25 C 0.9596(6) 0.1061(6) 0.3112(6) 0.0377(15) Uani 1 1 d .
H25A H 0.992898 0.094808 0.372823 0.057 Uiso 1 1 calc GR
H25B H 1.019197 0.158688 0.306553 0.057 Uiso 1 1 calc GR
H25C H 0.917520 0.043617 0.256291 0.057 Uiso 1 1 calc GR
C26 C 0.9493(6) 0.2382(5) 0.3995(5) 0.0374(14) Uani 1 1 d .
H26A H 0.902413 0.264344 0.397978 0.056 Uiso 1 1 calc GR
H26B H 1.013130 0.289149 0.398493 0.056 Uiso 1 1 calc GR
H26C H 0.976759 0.222287 0.459215 0.056 Uiso 1 1 calc GR
C27 C 0.8344(6) 0.1649(5) 0.2113(5) 0.0334(13) Uani 1 1 d .
H27A H 0.791272 0.103729 0.154677 0.050 Uiso 1 1 calc GR
H27B H 0.898361 0.216342 0.210824 0.050 Uiso 1 1 calc GR
H27C H 0.786260 0.190058 0.208304 0.050 Uiso 1 1 calc GR
C28 C 0.6791(6) -0.2110(6) 0.3352(6) 0.0372(15) Uani 1 1 d .
C29 C 0.6766(13) -0.2647(8) 0.2469(10) 0.077(4) Uani 1 1 d .
H29A H 0.609423 -0.281574 0.185435 0.116 Uiso 1 1 calc GR
H29B H 0.675041 -0.326494 0.253636 0.116 Uiso 1 1 calc GR
H29C H 0.743598 -0.219592 0.246716 0.116 Uiso 1 1 calc GR
C30 C 0.7866(9) -0.1861(8) 0.4306(8) 0.062(2) Uani 1 1 d .
H30A H 0.853021 -0.135803 0.432409 0.093 Uiso 1 1 calc GR
H30B H 0.788166 -0.247426 0.432324 0.093 Uiso 1 1 calc GR
H30C H 0.786433 -0.159331 0.487272 0.093 Uiso 1 1 calc GR
C31 C 0.5742(8) -0.2876(6) 0.3345(8) 0.056(2) Uani 1 1 d .
H31A H 0.581212 -0.262889 0.396038 0.084 Uiso 1 1 calc GR
H31B H 0.568277 -0.352715 0.327368 0.084 Uiso 1 1 calc GR
H31C H 0.506847 -0.295652 0.279725 0.084 Uiso 1 1 calc GR
C32 C 0.8697(9) 0.5157(7) 0.3959(8) 0.058(2) Uani 1 1 d .
H32A H 0.943000 0.540081 0.455873 0.069 Uiso 1 1 calc R
H32B H 0.818095 0.516530 0.414943 0.069 Uiso 1 1 calc R
C33 C 0.8838(9) 0.5820(7) 0.3325(8) 0.062(2) Uani 1 1 d .
H33A H 0.949551 0.651302 0.373251 0.075 Uiso 1 1 calc R
H33B H 0.816002 0.584898 0.295456 0.075 Uiso 1 1 calc R
C34 C 0.9019(8) 0.5270(6) 0.2613(7) 0.053(2) Uani 1 1 d .
H34A H 0.847260 0.511948 0.192183 0.064 Uiso 1 1 calc R
H34B H 0.978799 0.568684 0.275011 0.064 Uiso 1 1 calc R
C35 C 0.8826(7) 0.4285(7) 0.2835(7) 0.055(2) Uani 1 1 d .
H35A H 0.837666 0.370830 0.222025 0.066 Uiso 1 1 calc R
H35B H 0.955238 0.434648 0.325300 0.066 Uiso 1 1 calc R
C36 C 0.5865(10) 0.2873(9) 0.0414(8) 0.064(3) Uani 1 1 d .
H36A H 0.661765 0.344215 0.062368 0.077 Uiso 1 1 calc R
H36B H 0.538967 0.313398 0.039987 0.077 Uiso 1 1 calc R
C37 C 0.5305(12) 0.2072(14) -0.0606(8) 0.103(5) Uani 1 1 d .
H37A H 0.450108 0.183719 -0.101550 0.124 Uiso 1 1 calc R
H37B H 0.567561 0.238062 -0.095339 0.124 Uiso 1 1 calc R
C38 C 0.5423(16) 0.1235(11) -0.0443(11) 0.121(7) Uani 1 1 d .
H38A H 0.613135 0.134555 -0.036277 0.145 Uiso 1 1 calc R
H38B H 0.478681 0.060124 -0.099491 0.145 Uiso 1 1 calc R
C39 C 0.5431(7) 0.1198(7) 0.0463(6) 0.0485(19) Uani 1 1 d .
H39A H 0.588259 0.092182 0.082045 0.058 Uiso 1 1 calc R
H39B H 0.465803 0.076570 0.031128 0.058 Uiso 1 1 calc R
C40 C 0.6004(8) 0.3014(8) 0.4790(7) 0.052(2) Uani 1 1 d .
H40A H 0.521252 0.248958 0.428941 0.062 Uiso 1 1 calc R
H40B H 0.607816 0.367750 0.489597 0.062 Uiso 1 1 calc R
C41 C 0.6379(8) 0.2794(7) 0.5753(7) 0.0504(19) Uani 1 1 d .
H41A H 0.597412 0.206256 0.563064 0.061 Uiso 1 1 calc R
H41B H 0.626279 0.313677 0.619783 0.061 Uiso 1 1 calc R
C42 C 0.7648(9) 0.3238(9) 0.6173(7) 0.063(2) Uani 1 1 d .
H42A H 0.808956 0.397524 0.651181 0.075 Uiso 1 1 calc R
H42B H 0.793636 0.292414 0.663792 0.075 Uiso 1 1 calc R
C43 C 0.7701(8) 0.2981(8) 0.5272(6) 0.052(2) Uani 1 1 d .
H43A H 0.842999 0.348401 0.537442 0.062 Uiso 1 1 calc R
H43B H 0.759021 0.230499 0.511782 0.062 Uiso 1 1 calc R
C140 C 0.1495(5) -0.3036(5) 0.0618(5) 0.0332(13) Uani 1 1 d .
O6 O 0.6981(8) 0.4905(7) 0.0005(7) 0.084(3) Uani 1 1 d .
C44 C 0.6328(13) 0.5211(11) 0.0217(12) 0.087(4) Uani 1 1 d .
H44A H 0.634969 0.509031 0.081185 0.104 Uiso 1 1 calc R
H44B H 0.553672 0.483295 -0.033647 0.104 Uiso 1 1 calc R
C45 C 0.6888(11) 0.6349(9) 0.0374(9) 0.072(3) Uani 1 1 d .
H45A H 0.744269 0.675783 0.107627 0.087 Uiso 1 1 calc R
H45B H 0.632067 0.653727 0.011910 0.087 Uiso 1 1 calc R
C46 C 0.7475(8) 0.6496(7) -0.0217(8) 0.058(2) Uani 1 1 d .
H46A H 0.717046 0.674397 -0.074556 0.069 Uiso 1 1 calc R
H46B H 0.829641 0.697143 0.021460 0.069 Uiso 1 1 calc R
C47 C 0.7181(9) 0.5415(8) -0.0638(9) 0.064(2) Uani 1 1 d .
H47A H 0.650420 0.506345 -0.130711 0.077 Uiso 1 1 calc R
H47B H 0.781050 0.543852 -0.066260 0.077 Uiso 1 1 calc R
O7 O 1.0770(9) 0.8270(6) 0.3671(7) 0.090(3) Uani 1 1 d .
C48 C 1.051(2) 0.8062(12) 0.2712(11) 0.151(10) Uani 1 1 d .
H48A H 0.971734 0.750768 0.227544 0.181 Uiso 1 1 calc R
H48B H 1.097862 0.782290 0.265446 0.181 Uiso 1 1 calc R
C49 C 1.0685(12) 0.8909(9) 0.2378(9) 0.079(3) Uani 1 1 d .
H49A H 0.996188 0.879964 0.186747 0.095 Uiso 1 1 calc R
H49B H 1.117139 0.902726 0.211341 0.095 Uiso 1 1 calc R
C50 C 1.1258(9) 0.9794(8) 0.3303(8) 0.063(2) Uani 1 1 d .
H50A H 1.096461 1.024033 0.315700 0.076 Uiso 1 1 calc R
H50B H 1.208105 1.019357 0.360381 0.076 Uiso 1 1 calc R
C51 C 1.0947(9) 0.9263(9) 0.3978(8) 0.066(3) Uani 1 1 d .
H51A H 1.156251 0.964684 0.467144 0.080 Uiso 1 1 calc R
H51B H 1.025622 0.920102 0.389652 0.080 Uiso 1 1 calc R
O8 O 0.7836(16) 0.5681(12) 0.6362(11) 0.155(6) Uani 1 1 d .
C52 C 0.7260(18) 0.6067(13) 0.5743(14) 0.120(6) Uani 1 1 d .
H52A H 0.661748 0.552412 0.511192 0.145 Uiso 1 1 calc R
H52B H 0.776845 0.659813 0.561035 0.145 Uiso 1 1 calc R
C53 C 0.686(3) 0.649(3) 0.622(2) 0.26(2) Uani 1 1 d .
H53A H 0.605653 0.601052 0.596873 0.314 Uiso 1 1 calc R
H53B H 0.696672 0.713206 0.613314 0.314 Uiso 1 1 calc R
C54 C 0.760(3) 0.664(2) 0.729(2) 0.191(13) Uani 1 1 d .
H54A H 0.833066 0.729173 0.762629 0.229 Uiso 1 1 calc R
H54B H 0.722653 0.660529 0.765493 0.229 Uiso 1 1 calc R
C55 C 0.775(3) 0.580(2) 0.7190(15) 0.206(15) Uani 1 1 d .
H55A H 0.843191 0.593157 0.778182 0.247 Uiso 1 1 calc R
H55B H 0.709335 0.517773 0.709334 0.247 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -2.4164 10.2820 '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
O1 Pr1 I1 92.77(10) . .
O1 Pr1 O2 93.93(15) . .
O1 Pr1 O3 175.22(17) . .
O1 Pr1 O4 89.70(18) . .
O1 Pr1 O5 95.84(17) . .
O2 Pr1 I1 172.55(12) . .
O2 Pr1 O3 89.55(16) . .
O2 Pr1 O4 88.66(17) . .
O2 Pr1 O5 87.66(16) . .
O3 Pr1 I1 83.95(12) . .
O4 Pr1 I1 94.63(12) . .
O4 Pr1 O3 87.10(19) . .
O4 Pr1 O5 173.54(17) . .
O5 Pr1 I1 88.42(12) . .
O5 Pr1 O3 87.57(18) . .
C6 O1 Pr1 147.2(4) . .
C19 O2 Pr1 156.5(4) . .
C32 O3 Pr1 124.0(5) . .
C35 O3 Pr1 126.2(5) . .
C35 O3 C32 104.7(6) . .
C36 O4 Pr1 129.0(5) . .
C39 O4 Pr1 118.8(5) . .
C39 O4 C36 109.7(7) . .
C40 O5 Pr1 123.5(5) . .
C40 O5 C43 110.6(6) . .
C43 O5 Pr1 123.7(4) . .
C2 C1 H1 105.4 . .
C2 C1 C18 113.9(5) . .
C5 C1 H1 105.4 . .
C5 C1 C2 112.8(5) . .
C5 C1 C18 112.9(5) . .
C18 C1 H1 105.4 . .
C3 C2 C1 120.2(5) . .
C4 C2 C1 121.6(5) . .
C4 C2 C3 117.9(5) . .
C2 C3 H3 119.7 . .
C4 C3 C2 120.7(5) 2_656 .
C4 C3 H3 119.7 2_656 .
C2 C4 C3 121.5(5) . 2_656
C2 C4 H4 119.3 . .
C3 C4 H4 119.3 2_656 .
C6 C5 C1 119.8(5) . .
C10 C5 C1 120.4(5) . .
C10 C5 C6 119.6(5) . .
O1 C6 C5 119.5(5) . .
O1 C6 C7 121.1(5) . .
C5 C6 C7 119.3(5) . .
C6 C7 C11 121.2(5) . .
C8 C7 C6 118.3(5) . .
C8 C7 C11 120.4(5) . .
C7 C8 H8 118.3 . .
C7 C8 C9 123.3(6) . .
C9 C8 H8 118.3 . .
C8 C9 C140 120.2(6) . .
C10 C9 C8 116.9(6) . .
C10 C9 C140 122.9(6) . .
C5 C10 H10 118.8 . .
C9 C10 C5 122.3(5) . .
C9 C10 H10 118.8 . .
C12 C11 C7 108.5(5) . .
C12 C11 C13 107.7(5) . .
C12 C11 C14 109.1(6) . .
C13 C11 C7 111.7(5) . .
C14 C11 C7 112.2(5) . .
C14 C11 C13 107.5(5) . .
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 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C140 C15 H15A 109.5 . .
C140 C15 H15B 109.5 . .
C140 C15 H15C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C140 C16 H16A 109.5 . .
C140 C16 H16B 109.5 . .
C140 C16 H16C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C140 C17 H17A 109.5 . .
C140 C17 H17B 109.5 . .
C140 C17 H17C 109.5 . .
C19 C18 C1 118.8(5) . .
C23 C18 C1 120.8(5) . .
C23 C18 C19 120.4(5) . .
O2 C19 C18 118.5(5) . .
O2 C19 C20 123.6(5) . .
C20 C19 C18 117.8(5) . .
C19 C20 C24 119.9(5) . .
C21 C20 C19 119.2(5) . .
C21 C20 C24 120.9(5) . .
C20 C21 H21 117.9 . .
C20 C21 C22 124.1(5) . .
C22 C21 H21 117.9 . .
C21 C22 C28 120.8(5) . .
C23 C22 C21 115.9(5) . .
C23 C22 C28 123.2(6) . .
C18 C23 H23 118.8 . .
C22 C23 C18 122.3(6) . .
C22 C23 H23 118.8 . .
C20 C24 C25 112.2(6) . .
C20 C24 C26 109.3(5) . .
C20 C24 C27 111.1(5) . .
C26 C24 C25 107.0(5) . .
C26 C24 C27 110.1(6) . .
C27 C24 C25 107.0(5) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C22 C28 C29 110.7(6) . .
C30 C28 C22 109.7(6) . .
C30 C28 C29 107.5(8) . .
C31 C28 C22 112.4(5) . .
C31 C28 C29 107.1(8) . .
C31 C28 C30 109.3(7) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O3 C32 H32A 110.7 . .
O3 C32 H32B 110.7 . .
O3 C32 C33 105.4(8) . .
H32A C32 H32B 108.8 . .
C33 C32 H32A 110.7 . .
C33 C32 H32B 110.7 . .
C32 C33 H33A 111.1 . .
C32 C33 H33B 111.1 . .
C32 C33 C34 103.6(7) . .
H33A C33 H33B 109.0 . .
C34 C33 H33A 111.1 . .
C34 C33 H33B 111.1 . .
C33 C34 H34A 111.0 . .
C33 C34 H34B 111.0 . .
H34A C34 H34B 109.0 . .
C35 C34 C33 103.9(8) . .
C35 C34 H34A 111.0 . .
C35 C34 H34B 111.0 . .
O3 C35 C34 106.9(7) . .
O3 C35 H35A 110.3 . .
O3 C35 H35B 110.3 . .
C34 C35 H35A 110.3 . .
C34 C35 H35B 110.3 . .
H35A C35 H35B 108.6 . .
O4 C36 H36A 111.6 . .
O4 C36 H36B 111.6 . .
O4 C36 C37 100.9(9) . .
H36A C36 H36B 109.4 . .
C37 C36 H36A 111.6 . .
C37 C36 H36B 111.6 . .
C36 C37 H37A 109.9 . .
C36 C37 H37B 109.9 . .
H37A C37 H37B 108.3 . .
C38 C37 C36 108.7(9) . .
C38 C37 H37A 109.9 . .
C38 C37 H37B 109.9 . .
C37 C38 H38A 110.8 . .
C37 C38 H38B 110.8 . .
C37 C38 C39 104.6(12) . .
H38A C38 H38B 108.9 . .
C39 C38 H38A 110.8 . .
C39 C38 H38B 110.8 . .
O4 C39 H39A 110.4 . .
O4 C39 H39B 110.4 . .
C38 C39 O4 106.6(9) . .
C38 C39 H39A 110.4 . .
C38 C39 H39B 110.4 . .
H39A C39 H39B 108.6 . .
O5 C40 H40A 110.7 . .
O5 C40 H40B 110.7 . .
O5 C40 C41 105.3(6) . .
H40A C40 H40B 108.8 . .
C41 C40 H40A 110.7 . .
C41 C40 H40B 110.7 . .
C40 C41 H41A 111.4 . .
C40 C41 H41B 111.4 . .
C40 C41 C42 102.0(7) . .
H41A C41 H41B 109.2 . .
C42 C41 H41A 111.4 . .
C42 C41 H41B 111.4 . .
C41 C42 H42A 110.9 . .
C41 C42 H42B 110.9 . .
H42A C42 H42B 109.0 . .
C43 C42 C41 104.1(7) . .
C43 C42 H42A 110.9 . .
C43 C42 H42B 110.9 . .
O5 C43 C42 103.8(7) . .
O5 C43 H43A 111.0 . .
O5 C43 H43B 111.0 . .
C42 C43 H43A 111.0 . .
C42 C43 H43B 111.0 . .
H43A C43 H43B 109.0 . .
C9 C140 C15 109.3(6) . .
C9 C140 C17 112.5(6) . .
C15 C140 C17 107.4(7) . .
C16 C140 C9 110.2(6) . .
C16 C140 C15 110.0(8) . .
C16 C140 C17 107.3(7) . .
C47 O6 C44 103.9(8) . .
O6 C44 H44A 110.7 . .
O6 C44 H44B 110.7 . .
O6 C44 C45 105.1(10) . .
H44A C44 H44B 108.8 . .
C45 C44 H44A 110.7 . .
C45 C44 H44B 110.7 . .
C44 C45 H45A 111.0 . .
C44 C45 H45B 111.0 . .
C44 C45 C46 103.9(8) . .
H45A C45 H45B 109.0 . .
C46 C45 H45A 111.0 . .
C46 C45 H45B 111.0 . .
C45 C46 H46A 111.3 . .
C45 C46 H46B 111.3 . .
H46A C46 H46B 109.2 . .
C47 C46 C45 102.4(8) . .
C47 C46 H46A 111.3 . .
C47 C46 H46B 111.3 . .
O6 C47 C46 106.4(9) . .
O6 C47 H47A 110.5 . .
O6 C47 H47B 110.5 . .
C46 C47 H47A 110.5 . .
C46 C47 H47B 110.5 . .
H47A C47 H47B 108.6 . .
C48 O7 C51 106.5(9) . .
O7 C48 H48A 108.7 . .
O7 C48 H48B 108.7 . .
O7 C48 C49 114.3(12) . .
H48A C48 H48B 107.6 . .
C49 C48 H48A 108.7 . .
C49 C48 H48B 108.7 . .
C48 C49 H49A 111.0 . .
C48 C49 H49B 111.0 . .
C48 C49 C50 103.7(10) . .
H49A C49 H49B 109.0 . .
C50 C49 H49A 111.0 . .
C50 C49 H49B 111.0 . .
C49 C50 H50A 111.2 . .
C49 C50 H50B 111.2 . .
C49 C50 C51 102.9(9) . .
H50A C50 H50B 109.1 . .
C51 C50 H50A 111.2 . .
C51 C50 H50B 111.2 . .
O7 C51 C50 105.4(8) . .
O7 C51 H51A 110.7 . .
O7 C51 H51B 110.7 . .
C50 C51 H51A 110.7 . .
C50 C51 H51B 110.7 . .
H51A C51 H51B 108.8 . .
C52 O8 C55 107.2(16) . .
O8 C52 H52A 109.9 . .
O8 C52 H52B 109.9 . .
O8 C52 C53 108.7(17) . .
H52A C52 H52B 108.3 . .
C53 C52 H52A 109.9 . .
C53 C52 H52B 109.9 . .
C52 C53 H53A 111.3 . .
C52 C53 H53B 111.3 . .
C52 C53 C54 102.2(18) . .
H53A C53 H53B 109.2 . .
C54 C53 H53A 111.3 . .
C54 C53 H53B 111.3 . .
C53 C54 H54A 111.6 . .
C53 C54 H54B 111.6 . .
H54A C54 H54B 109.4 . .
C55 C54 C53 101(2) . .
C55 C54 H54A 111.6 . .
C55 C54 H54B 111.6 . .
O8 C55 C54 106.4(17) . .
O8 C55 H55A 110.4 . .
O8 C55 H55B 110.4 . .
C54 C55 H55A 110.4 . .
C54 C55 H55B 110.4 . .
H55A C55 H55B 108.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 I1 3.1697(5) .
Pr1 O1 2.176(4) .
Pr1 O2 2.202(4) .
Pr1 O3 2.567(5) .
Pr1 O4 2.458(5) .
Pr1 O5 2.461(5) .
O1 C6 1.348(7) .
O2 C19 1.323(7) .
O3 C32 1.446(10) .
O3 C35 1.427(11) .
O4 C36 1.471(9) .
O4 C39 1.451(10) .
O5 C40 1.456(9) .
O5 C43 1.461(10) .
C1 H1 0.9800 .
C1 C2 1.526(7) .
C1 C5 1.516(8) .
C1 C18 1.529(7) .
C2 C3 1.400(8) .
C2 C4 1.395(8) .
C3 H3 0.9300 .
C3 C4 1.398(8) 2_656
C4 H4 0.9300 .
C5 C6 1.408(8) .
C5 C10 1.395(8) .
C6 C7 1.420(8) .
C7 C8 1.396(9) .
C7 C11 1.544(8) .
C8 H8 0.9300 .
C8 C9 1.397(9) .
C9 C10 1.395(9) .
C9 C140 1.532(8) .
C10 H10 0.9300 .
C11 C12 1.536(9) .
C11 C13 1.543(9) .
C11 C14 1.541(9) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C15 C140 1.533(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C16 C140 1.528(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 C140 1.541(10) .
C18 C19 1.434(8) .
C18 C23 1.401(8) .
C19 C20 1.414(7) .
C20 C21 1.382(9) .
C20 C24 1.538(8) .
C21 H21 0.9300 .
C21 C22 1.418(9) .
C22 C23 1.388(8) .
C22 C28 1.537(9) .
C23 H23 0.9300 .
C24 C25 1.543(8) .
C24 C26 1.539(10) .
C24 C27 1.540(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.543(11) .
C28 C30 1.523(11) .
C28 C31 1.521(11) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 C33 1.514(13) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 C34 1.548(13) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.522(11) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 C37 1.547(18) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C37 C38 1.41(2) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C38 C39 1.442(13) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C40 C41 1.510(12) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.523(13) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C42 C43 1.501(11) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
O6 C44 1.423(13) .
O6 C47 1.403(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 C45 1.516(16) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C45 C46 1.535(13) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C46 C47 1.521(13) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
O7 C48 1.363(15) .
O7 C51 1.432(14) .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C48 C49 1.416(16) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 C50 1.503(15) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 C51 1.522(14) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
O8 C52 1.38(2) .
O8 C55 1.39(2) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 C53 1.43(3) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 C54 1.50(3) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C54 C55 1.42(3) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
