# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2264161'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From U2              5.58 eA-3  
RESPONSE: Difference map artifacts are caused by imprecision in the
estimated beam absorption.
;
_vrf_PLAT972_2                   
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From U1             -4.18 eA-3  
RESPONSE: Difference map artifacts are caused by imprecision in the
estimated beam absorption.
;
# end Validation Reply Form
_audit_creation_date             2022-06-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C39 H56 Al O U), C7 H8'
_chemical_formula_sum            'C124 H176 Al3 O3 U3'
_chemical_formula_weight         2509.67
_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 0.0181 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'
Al Al 0.2130 0.2455 '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'
U U -4.3638 13.4090 '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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.7527(3)
_cell_length_b                   28.5642(6)
_cell_length_c                   17.9883(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.0880(10)
_cell_angle_gamma                90
_cell_volume                     5802.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9270
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      74.22
_cell_measurement_theta_min      5.46
_shelx_estimated_absorpt_T_max   0.230
_shelx_estimated_absorpt_T_min   0.084
_exptl_absorpt_coefficient_mu    12.231
_exptl_absorpt_correction_T_max  0.0780
_exptl_absorpt_correction_T_min  0.0087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2518
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            146525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.239
_diffrn_reflns_theta_min         2.988
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IMuS microfocus Cu tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11988
_reflns_number_total             12021
_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       'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2018.1-0'
_computing_data_reduction        'Bruker Apex3 V.2018.1-0/SAINT V8.38A'
_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    ?
_refine_diff_density_max         4.650
_refine_diff_density_min         -4.355
_refine_diff_density_rms         0.244
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.199
_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)+(0.0951P)²+21.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1611
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: H64A(0.5) H64B(0.5) H64C(0.5) H5SA(0.5) H5SB(0.5) H5SC(0.5)
3.a Riding coordinates:
 C56(H56A,H56B), C57(H57A,H57), C58(H58A,H58B)
3.b Me refined with riding coordinates:
 C64(H64A,H64B,H64C), C5S(H5SA,H5SB,H5SC)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23), C52(H52), C54(H54), C3S(H3S), C2S(H2S), C4S(H4S)
3.d Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C18(H18A,H18B,H18C), C6(H6A,H6B,H6C), C17(H17A,H17B,
 H17C), C27(H27A,H27B,H27C), C38(H38A,H38B,H38C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C46(H46A,H46B,H46C), C29(H29A,H29B,H29C), C45(H45A,H45B,H45C),
 C7(H7A,H7B,H7C), C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C),
  C63(H63A,H63B,H63C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C),
 C35(H35A,H35B,H35C), C28(H28A,H28B,H28C), C37(H37A,H37B,H37C), C47(H47A,H47B,
 H47C), C62(H62A,H62B,H62C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 1.11098(2) 0.54943(2) 0.75633(2) 0.03041(10) Uani 1 1 d . . . . .
U2 U 0.39444(3) 0.750000 0.34601(2) 0.03363(11) Uani 1 2 d S T P . .
Al1 Al 0.82968(19) 0.54526(7) 0.73784(12) 0.0357(4) Uani 1 1 d . . . . .
Al2 Al 0.6571(3) 0.750000 0.32664(18) 0.0409(6) Uani 1 2 d S T P . .
O2 O 0.4453(8) 0.750000 0.4715(4) 0.0510(19) Uani 1 2 d S T P . .
O1 O 1.1686(5) 0.48548(17) 0.8221(3) 0.0441(12) Uani 1 1 d . . . . .
C50 C 0.4730(12) 0.750000 0.5504(6) 0.047(3) Uani 1 2 d S T P . .
C5 C 1.0135(7) 0.5465(3) 0.5960(4) 0.0410(16) Uani 1 1 d . . . . .
C12 C 1.2723(7) 0.6063(3) 0.8572(4) 0.0463(17) Uani 1 1 d . . . . .
C4 C 1.1157(7) 0.5755(3) 0.6066(4) 0.0432(16) Uani 1 1 d . . . . .
C13 C 1.2032(8) 0.5868(3) 0.9022(4) 0.0456(17) Uani 1 1 d . . . . .
C26 C 1.1110(7) 0.4190(3) 0.8817(4) 0.0425(16) Uani 1 1 d . . . . .
C53 C 0.5299(12) 0.750000 0.7123(6) 0.044(2) Uani 1 2 d S T P . .
C21 C 1.1991(7) 0.4467(2) 0.8650(4) 0.0377(15) Uani 1 1 d . . . . .
C14 C 1.0873(7) 0.6072(3) 0.8769(4) 0.0424(16) Uani 1 1 d . . . . .
C31 C 0.6831(6) 0.5413(3) 0.7971(4) 0.0390(15) Uani 1 1 d . . . . .
C15 C 1.0859(7) 0.6387(3) 0.8155(4) 0.0440(16) Uani 1 1 d . . . . .
C41 C 0.3345(8) 0.6583(3) 0.3711(5) 0.0492(18) Uani 1 1 d . . . . .
C1 C 1.0558(8) 0.5009(3) 0.6182(4) 0.0477(17) Uani 1 1 d . . . . .
C22 C 1.3198(7) 0.4333(3) 0.8934(4) 0.0455(16) Uani 1 1 d . . . . .
C55 C 0.3830(12) 0.750000 0.5876(7) 0.051(3) Uani 1 2 d S T P . .
C59 C 0.8436(7) 0.7253(3) 0.3733(5) 0.0519(19) Uani 1 1 d . . . . .
C33 C 0.6507(7) 0.5210(3) 0.6681(5) 0.0497(18) Uani 1 1 d . . . . .
C11 C 1.2000(8) 0.6383(3) 0.8040(4) 0.0471(17) Uani 1 1 d . . . . .
C25 C 1.1429(8) 0.3786(3) 0.9259(4) 0.0477(18) Uani 1 1 d . . . . .
H25 H 1.082731 0.359515 0.936107 0.057 Uiso 1 1 calc R . . . .
C42 C 0.2344(8) 0.6759(3) 0.3148(6) 0.055(2) Uani 1 1 d . . . . .
C60 C 0.8029(7) 0.7102(3) 0.2956(5) 0.0491(18) Uani 1 1 d . . . . .
C23 C 1.3472(8) 0.3930(3) 0.9383(4) 0.0491(19) Uani 1 1 d . . . . .
H23 H 1.427906 0.384117 0.957702 0.059 Uiso 1 1 calc R . . . .
C56 C 0.6894(16) 0.750000 0.5547(9) 0.077(4) Uani 1 2 d S T P . .
H56A H 0.682630 0.721990 0.522303 0.115 Uiso 1 1 d R . . . .
H56B H 0.766410 0.750000 0.593773 0.115 Uiso 1 2 d RS T P . .
C30 C 0.6686(7) 0.5825(3) 0.7505(5) 0.0447(17) Uani 1 1 d . . . . .
C51 C 0.5905(12) 0.750000 0.5948(7) 0.050(3) Uani 1 2 d S T P . .
C52 C 0.6188(12) 0.750000 0.6754(7) 0.049(3) Uani 1 2 d S T P . .
H52 H 0.699398 0.750000 0.705115 0.059 Uiso 1 2 calc RS T P . .
C61 C 0.7776(11) 0.750000 0.2487(7) 0.051(3) Uani 1 2 d S T P . .
C3 C 1.2174(7) 0.5480(3) 0.6371(4) 0.0429(16) Uani 1 1 d . . . . .
C36 C 0.7010(8) 0.5372(4) 0.8818(5) 0.0541(19) Uani 1 1 d . . . . .
H36A H 0.766162 0.515459 0.903645 0.081 Uiso 1 1 calc GR . . . .
H36B H 0.628361 0.525538 0.891932 0.081 Uiso 1 1 calc GR . . . .
H36C H 0.720479 0.568079 0.905888 0.081 Uiso 1 1 calc GR . . . .
C18 C 1.2410(11) 0.5548(3) 0.9705(5) 0.061(2) Uani 1 1 d . . . . .
H18A H 1.171929 0.537953 0.977213 0.091 Uiso 1 1 calc GR . . . .
H18B H 1.276784 0.573270 1.017101 0.091 Uiso 1 1 calc GR . . . .
H18C H 1.299115 0.532345 0.962023 0.091 Uiso 1 1 calc GR . . . .
C34 C 0.6483(7) 0.5702(3) 0.6725(5) 0.053(2) Uani 1 1 d . . . . .
C24 C 1.2620(9) 0.3654(3) 0.9556(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.9767(12) 0.4583(4) 0.6121(7) 0.074(3) Uani 1 1 d . . . . .
H6A H 1.024433 0.431438 0.636530 0.111 Uiso 1 1 calc GR . . . .
H6B H 0.939113 0.451346 0.557469 0.111 Uiso 1 1 calc GR . . . .
H6C H 0.915592 0.464658 0.638357 0.111 Uiso 1 1 calc GR . . . .
C32 C 0.6719(6) 0.5027(3) 0.7440(4) 0.0420(15) Uani 1 1 d . . . . .
C17 C 1.4016(8) 0.5982(4) 0.8677(6) 0.065(2) Uani 1 1 d . . . . .
H17A H 1.434256 0.579745 0.914610 0.097 Uiso 1 1 calc GR . . . .
H17B H 1.442599 0.628423 0.872386 0.097 Uiso 1 1 calc GR . . . .
H17C H 1.412483 0.581259 0.822792 0.097 Uiso 1 1 calc GR . . . .
C27 C 1.4166(8) 0.4636(4) 0.8788(6) 0.061(2) Uani 1 1 d . . . . .
H27A H 1.381430 0.490979 0.848212 0.092 Uiso 1 1 calc GR . . . .
H27B H 1.461869 0.445515 0.850404 0.092 Uiso 1 1 calc GR . . . .
H27C H 1.469528 0.473892 0.928350 0.092 Uiso 1 1 calc GR . . . .
C38 C 0.6233(9) 0.4916(5) 0.5960(6) 0.078(3) Uani 1 1 d . . . . .
H38A H 0.638534 0.509839 0.553646 0.116 Uiso 1 1 calc GR . . . .
H38B H 0.539861 0.482197 0.582161 0.116 Uiso 1 1 calc GR . . . .
H38C H 0.673584 0.463658 0.605302 0.116 Uiso 1 1 calc GR . . . .
C44 C 0.3844(9) 0.6688(3) 0.2582(5) 0.053(2) Uani 1 1 d . . . . .
C40 C 0.4289(7) 0.6546(3) 0.3361(4) 0.0427(16) Uani 1 1 d . . . . .
C19 C 0.9902(9) 0.6003(4) 0.9157(5) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.915303 0.612088 0.881889 0.097 Uiso 1 1 calc GR . . . .
H19B H 1.009769 0.617526 0.964745 0.097 Uiso 1 1 calc GR . . . .
H19C H 0.982415 0.566934 0.925644 0.097 Uiso 1 1 calc GR . . . .
C2 C 1.1807(8) 0.5018(3) 0.6435(4) 0.0483(18) Uani 1 1 d . . . . .
C20 C 0.9863(10) 0.6713(3) 0.7740(6) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.976617 0.669849 0.718169 0.098 Uiso 1 1 calc GR . . . .
H20B H 1.005571 0.703385 0.792321 0.098 Uiso 1 1 calc GR . . . .
H20C H 0.912500 0.661545 0.784797 0.098 Uiso 1 1 calc GR . . . .
C46 C 0.3423(12) 0.6432(3) 0.4525(6) 0.067(3) Uani 1 1 d . . . . .
H46A H 0.264804 0.647048 0.462269 0.101 Uiso 1 1 calc GR . . . .
H46B H 0.400997 0.662478 0.489089 0.101 Uiso 1 1 calc GR . . . .
H46C H 0.366077 0.610244 0.459217 0.101 Uiso 1 1 calc GR . . . .
C29 C 0.9852(9) 0.4327(4) 0.8521(6) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.974214 0.464177 0.870659 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.935708 0.410430 0.870510 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.962326 0.432625 0.795370 0.093 Uiso 1 1 calc GR . . . .
C45 C 0.5485(9) 0.6341(3) 0.3760(7) 0.063(2) Uani 1 1 d . . . . .
H45A H 0.586380 0.652832 0.421793 0.095 Uiso 1 1 calc GR . . . .
H45B H 0.598267 0.634219 0.340365 0.095 Uiso 1 1 calc GR . . . .
H45C H 0.538607 0.601834 0.391754 0.095 Uiso 1 1 calc GR . . . .
C7 C 1.2603(12) 0.4603(4) 0.6668(6) 0.071(3) Uani 1 1 d . . . . .
H7A H 1.336706 0.470490 0.700728 0.107 Uiso 1 1 calc GR . . . .
H7B H 1.272465 0.445407 0.620526 0.107 Uiso 1 1 calc GR . . . .
H7C H 1.223732 0.437851 0.694377 0.107 Uiso 1 1 calc GR . . . .
C57 C 0.5568(15) 0.750000 0.7994(7) 0.058(3) Uani 1 2 d S T P . .
H57A H 0.522555 0.721990 0.816196 0.088 Uiso 1 1 d R . . . .
H57 H 0.642775 0.750000 0.822466 0.088 Uiso 0.5 1 d RS T P A -1
C54 C 0.4152(13) 0.750000 0.6672(7) 0.052(3) Uani 1 2 d S T P . .
H54 H 0.353953 0.750000 0.692328 0.062 Uiso 1 2 calc RS T P . .
C1S C 1.1632(17) 0.750000 0.9696(7) 0.074(4) Uani 1 2 d S T P . .
C49 C 0.4520(14) 0.6652(4) 0.1965(7) 0.085(4) Uani 1 1 d . . . . .
H49A H 0.537323 0.664409 0.221741 0.127 Uiso 1 1 calc GR . . . .
H49B H 0.433276 0.692439 0.162069 0.127 Uiso 1 1 calc GR . . . .
H49C H 0.428416 0.636536 0.166222 0.127 Uiso 1 1 calc GR . . . .
C43 C 0.2665(10) 0.6815(3) 0.2447(5) 0.062(3) Uani 1 1 d . . . . .
C39 C 0.6228(9) 0.6045(5) 0.6081(7) 0.084(4) Uani 1 1 d . . . . .
H39A H 0.678260 0.630729 0.621676 0.126 Uiso 1 1 calc GR . . . .
H39B H 0.541530 0.616044 0.598784 0.126 Uiso 1 1 calc GR . . . .
H39C H 0.631548 0.589213 0.561173 0.126 Uiso 1 1 calc GR . . . .
C64 C 0.728(2) 0.750000 0.1601(9) 0.111(8) Uani 1 2 d S T P . .
H64A H 0.718157 0.717655 0.141250 0.167 Uiso 0.5 1 calc R . . B -1
H64B H 0.651174 0.765933 0.145538 0.167 Uiso 0.5 1 calc R . . B -1
H64C H 0.783184 0.766412 0.137087 0.167 Uiso 0.5 1 calc R . . B -1
C10 C 0.8919(8) 0.5618(5) 0.5556(5) 0.064(3) Uani 1 1 d . . . . .
H10A H 0.836168 0.536459 0.556510 0.096 Uiso 1 1 calc GR . . . .
H10B H 0.887430 0.569683 0.501793 0.096 Uiso 1 1 calc GR . . . .
H10C H 0.871553 0.589421 0.581581 0.096 Uiso 1 1 calc GR . . . .
C63 C 0.7937(11) 0.6606(4) 0.2665(9) 0.080(3) Uani 1 1 d . . . . .
H63A H 0.727562 0.658077 0.219538 0.121 Uiso 1 1 calc GR . . . .
H63B H 0.780151 0.639618 0.306298 0.121 Uiso 1 1 calc GR . . . .
H63C H 0.867510 0.651848 0.254808 0.121 Uiso 1 1 calc GR . . . .
C9 C 1.1135(10) 0.6254(4) 0.5788(5) 0.063(2) Uani 1 1 d . . . . .
H9A H 1.055355 0.643371 0.596953 0.094 Uiso 1 1 calc GR . . . .
H9B H 1.091712 0.625898 0.522146 0.094 Uiso 1 1 calc GR . . . .
H9C H 1.192140 0.639417 0.599314 0.094 Uiso 1 1 calc GR . . . .
C16 C 1.2478(11) 0.6738(3) 0.7571(6) 0.067(3) Uani 1 1 d . . . . .
H16A H 1.312858 0.659715 0.740605 0.100 Uiso 1 1 calc GR . . . .
H16B H 1.276982 0.701387 0.789143 0.100 Uiso 1 1 calc GR . . . .
H16C H 1.184463 0.683146 0.711544 0.100 Uiso 1 1 calc GR . . . .
C8 C 1.3437(9) 0.5632(5) 0.6483(6) 0.067(3) Uani 1 1 d . . . . .
H8A H 1.353744 0.595300 0.668346 0.100 Uiso 1 1 calc GR . . . .
H8B H 1.362644 0.562056 0.598565 0.100 Uiso 1 1 calc GR . . . .
H8C H 1.396815 0.542227 0.685146 0.100 Uiso 1 1 calc GR . . . .
C3S C 1.3437(13) 0.7092(5) 0.9751(7) 0.086(4) Uani 1 1 d . . . . .
H3S H 1.384876 0.680558 0.975535 0.104 Uiso 1 1 calc R . . . .
C58 C 0.2531(12) 0.750000 0.5422(8) 0.058(3) Uani 1 2 d S T P . .
H58A H 0.246435 0.750000 0.486632 0.087 Uiso 1 2 d RS T P . .
H58B H 0.214575 0.721990 0.555262 0.087 Uiso 1 1 d R . . . .
C35 C 0.6632(9) 0.6314(3) 0.7812(7) 0.067(3) Uani 1 1 d . . . . .
H35A H 0.692709 0.631069 0.837795 0.100 Uiso 1 1 calc GR . . . .
H35B H 0.581124 0.642439 0.765805 0.100 Uiso 1 1 calc GR . . . .
H35C H 0.712415 0.652301 0.759969 0.100 Uiso 1 1 calc GR . . . .
C2S C 1.2255(12) 0.7084(4) 0.9716(6) 0.074(3) Uani 1 1 d . . . . .
H2S H 1.186102 0.679246 0.970633 0.089 Uiso 1 1 calc R . . . .
C28 C 1.2935(12) 0.3224(3) 1.0068(6) 0.071(3) Uani 1 1 d . . . . .
H28A H 1.362267 0.329364 1.050608 0.107 Uiso 1 1 calc GR . . . .
H28B H 1.312535 0.296416 0.976775 0.107 Uiso 1 1 calc GR . . . .
H28C H 1.226148 0.313772 1.026051 0.107 Uiso 1 1 calc GR . . . .
C37 C 0.6734(9) 0.4519(3) 0.7655(7) 0.058(2) Uani 1 1 d . . . . .
H37A H 0.722372 0.434398 0.738902 0.087 Uiso 1 1 calc GR . . . .
H37B H 0.592436 0.439531 0.749944 0.087 Uiso 1 1 calc GR . . . .
H37C H 0.706379 0.448473 0.821532 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.1129(9) 0.6813(4) 0.3260(10) 0.095(4) Uani 1 1 d . . . . .
H47A H 0.061630 0.697991 0.281569 0.142 Uiso 1 1 calc GR . . . .
H47B H 0.118394 0.699186 0.373341 0.142 Uiso 1 1 calc GR . . . .
H47C H 0.079489 0.650337 0.330223 0.142 Uiso 1 1 calc GR . . . .
C62 C 0.8874(11) 0.6938(5) 0.4421(7) 0.090(4) Uani 1 1 d . . . . .
H62A H 0.845162 0.700954 0.480633 0.135 Uiso 1 1 calc GR . . . .
H62B H 0.972453 0.698731 0.464731 0.135 Uiso 1 1 calc GR . . . .
H62C H 0.873023 0.661071 0.425694 0.135 Uiso 1 1 calc GR . . . .
C4S C 1.402(2) 0.750000 0.9780(11) 0.088(5) Uani 1 2 d S T P . .
H4S H 1.484358 0.750001 0.982046 0.106 Uiso 1 2 calc RS T P . .
C5S C 1.0359(17) 0.750000 0.9663(11) 0.099(6) Uani 1 2 d S T P . .
H5SA H 1.007647 0.717654 0.965231 0.148 Uiso 0.5 1 calc R . . C -1
H5SB H 1.024891 0.765977 1.012053 0.148 Uiso 0.5 1 calc R . . C -1
H5SC H 0.990817 0.766369 0.919530 0.148 Uiso 0.5 1 calc R . . C -1
C48 C 0.1847(14) 0.6918(5) 0.1660(7) 0.108(6) Uani 1 1 d . . . . .
H48A H 0.222873 0.713831 0.138811 0.162 Uiso 1 1 calc GR . . . .
H48B H 0.111096 0.705510 0.171643 0.162 Uiso 1 1 calc GR . . . .
H48C H 0.166650 0.662630 0.136290 0.162 Uiso 1 1 calc GR . . . .


_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
U1 Al1 3.232(2) . ?
U1 O1 2.179(5) . ?
U1 C5 2.794(7) . ?
U1 C12 2.761(8) . ?
U1 C4 2.809(7) . ?
U1 C13 2.761(7) . ?
U1 C14 2.800(7) . ?
U1 C15 2.810(7) . ?
U1 C1 2.760(7) . ?
U1 C11 2.789(8) . ?
U1 C3 2.767(7) . ?
U1 C2 2.751(7) . ?
U2 Al2 3.201(3) . ?
U2 O2 2.169(7) . ?
U2 C41 2.780(8) 4_575 ?
U2 C41 2.780(8) . ?
U2 C42 2.783(8) . ?
U2 C42 2.783(8) 4_575 ?
U2 C44 2.790(8) 4_575 ?
U2 C44 2.790(8) . ?
U2 C40 2.767(7) . ?
U2 C40 2.767(7) 4_575 ?
U2 C43 2.809(8) . ?
U2 C43 2.809(8) 4_575 ?
Al1 C31 2.266(7) . ?
Al1 C33 2.240(8) . ?
Al1 C30 2.237(8) . ?
Al1 C34 2.246(9) . ?
Al1 C32 2.246(8) . ?
Al2 C59 2.234(9) 4_575 ?
Al2 C59 2.234(9) . ?
Al2 C60 2.253(9) . ?
Al2 C60 2.253(9) 4_575 ?
Al2 C61 2.252(13) . ?
O2 C50 1.366(12) . ?
O1 C21 1.343(8) . ?
C50 C55 1.399(18) . ?
C50 C51 1.390(19) . ?
C5 C4 1.426(12) . ?
C5 C1 1.413(11) . ?
C5 C10 1.478(11) . ?
C12 C13 1.410(12) . ?
C12 C11 1.422(12) . ?
C12 C17 1.496(12) . ?
C4 C3 1.408(11) . ?
C4 C9 1.510(12) . ?
C13 C14 1.435(12) . ?
C13 C18 1.498(11) . ?
C26 C21 1.400(11) . ?
C26 C25 1.392(10) . ?
C26 C29 1.479(12) . ?
C53 C52 1.384(18) . ?
C53 C57 1.511(15) . ?
C53 C54 1.367(19) . ?
C21 C22 1.420(11) . ?
C14 C15 1.420(11) . ?
C14 C19 1.506(11) . ?
C31 C30 1.426(10) . ?
C31 C36 1.485(12) . ?
C31 C32 1.440(10) . ?
C15 C11 1.413(12) . ?
C15 C20 1.519(12) . ?
C41 C42 1.415(12) . ?
C41 C40 1.422(12) . ?
C41 C46 1.506(12) . ?
C1 C6 1.516(13) . ?
C1 C2 1.412(12) . ?
C22 C23 1.394(11) . ?
C22 C27 1.509(13) . ?
C55 C54 1.376(17) . ?
C55 C58 1.52(2) . ?
C59 C59 1.41(2) 4_575 ?
C59 C60 1.414(12) . ?
C59 C62 1.502(13) . ?
C33 C34 1.409(14) . ?
C33 C32 1.418(11) . ?
C33 C38 1.502(13) . ?
C11 C16 1.521(11) . ?
C25 C24 1.404(13) . ?
C42 C43 1.422(14) . ?
C42 C47 1.504(13) . ?
C60 C61 1.398(11) . ?
C60 C63 1.502(13) . ?
C23 C24 1.376(14) . ?
C56 C51 1.529(19) . ?
C30 C34 1.401(13) . ?
C30 C35 1.510(11) . ?
C51 C52 1.395(16) . ?
C61 C64 1.538(19) . ?
C3 C2 1.403(12) . ?
C3 C8 1.505(12) . ?
C34 C39 1.482(12) . ?
C24 C28 1.518(11) . ?
C32 C37 1.501(10) . ?
C44 C40 1.411(12) . ?
C44 C49 1.538(13) . ?
C44 C43 1.388(15) . ?
C40 C45 1.509(12) . ?
C2 C7 1.496(12) . ?
C1S C2S 1.391(15) 4_575 ?
C1S C2S 1.391(15) . ?
C1S C5S 1.48(3) . ?
C43 C48 1.503(14) . ?
C3S C2S 1.373(19) . ?
C3S C4S 1.346(18) . ?

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 U1 Al1 100.37(15) . . ?
O1 U1 C5 120.8(2) . . ?
O1 U1 C12 94.8(2) . . ?
O1 U1 C4 131.0(2) . . ?
O1 U1 C13 80.1(2) . . ?
O1 U1 C14 99.0(2) . . ?
O1 U1 C15 127.2(2) . . ?
O1 U1 C1 91.6(2) . . ?
O1 U1 C11 124.2(2) . . ?
O1 U1 C3 105.6(2) . . ?
O1 U1 C2 82.8(2) . . ?
C5 U1 Al1 77.15(17) . . ?
C5 U1 C4 29.5(2) . . ?
C5 U1 C14 135.8(2) . . ?
C5 U1 C15 111.2(2) . . ?
C12 U1 Al1 125.87(18) . . ?
C12 U1 C5 134.9(2) . . ?
C12 U1 C4 106.4(2) . . ?
C12 U1 C14 48.8(2) . . ?
C12 U1 C15 48.8(2) . . ?
C12 U1 C11 29.7(2) . . ?
C12 U1 C3 98.2(2) . . ?
C4 U1 Al1 101.68(17) . . ?
C4 U1 C15 98.9(2) . . ?
C13 U1 Al1 103.47(19) . . ?
C13 U1 C5 158.9(2) . . ?
C13 U1 C12 29.6(2) . . ?
C13 U1 C4 134.6(2) . . ?
C13 U1 C14 29.9(2) . . ?
C13 U1 C15 49.0(2) . . ?
C13 U1 C11 48.8(2) . . ?
C13 U1 C3 126.9(2) . . ?
C14 U1 Al1 77.46(17) . . ?
C14 U1 C4 128.2(2) . . ?
C14 U1 C15 29.3(2) . . ?
C15 U1 Al1 81.99(17) . . ?
C1 U1 Al1 84.85(19) . . ?
C1 U1 C5 29.5(2) . . ?
C1 U1 C12 146.6(3) . . ?
C1 U1 C4 48.1(2) . . ?
C1 U1 C13 169.1(3) . . ?
C1 U1 C14 160.7(3) . . ?
C1 U1 C15 140.7(2) . . ?
C1 U1 C11 135.1(2) . . ?
C1 U1 C3 48.6(2) . . ?
C11 U1 Al1 110.57(19) . . ?
C11 U1 C5 110.8(2) . . ?
C11 U1 C4 87.0(2) . . ?
C11 U1 C14 48.3(2) . . ?
C11 U1 C15 29.2(3) . . ?
C3 U1 Al1 126.09(18) . . ?
C3 U1 C5 49.0(2) . . ?
C3 U1 C4 29.2(2) . . ?
C3 U1 C14 140.6(2) . . ?
C3 U1 C15 115.1(2) . . ?
C3 U1 C11 92.3(2) . . ?
C2 U1 Al1 114.29(19) . . ?
C2 U1 C5 49.0(2) . . ?
C2 U1 C12 119.0(3) . . ?
C2 U1 C4 48.3(2) . . ?
C2 U1 C13 140.7(3) . . ?
C2 U1 C14 167.7(3) . . ?
C2 U1 C15 144.3(2) . . ?
C2 U1 C1 29.7(3) . . ?
C2 U1 C11 120.9(3) . . ?
C2 U1 C3 29.5(2) . . ?
O2 U2 Al2 96.7(3) . . ?
O2 U2 C41 80.82(19) . . ?
O2 U2 C41 80.82(19) . 4_575 ?
O2 U2 C42 100.7(3) . . ?
O2 U2 C42 100.7(3) . 4_575 ?
O2 U2 C44 123.03(19) . . ?
O2 U2 C44 123.03(19) . 4_575 ?
O2 U2 C40 93.67(17) . 4_575 ?
O2 U2 C40 93.67(17) . . ?
O2 U2 C43 128.2(2) . 4_575 ?
O2 U2 C43 128.2(2) . . ?
C41 U2 Al2 108.22(18) 4_575 . ?
C41 U2 Al2 108.22(18) . . ?
C41 U2 C41 140.7(4) 4_575 . ?
C41 U2 C42 29.5(3) 4_575 4_575 ?
C41 U2 C42 124.2(3) . 4_575 ?
C41 U2 C42 29.5(3) . . ?
C41 U2 C42 124.2(3) 4_575 . ?
C41 U2 C44 154.4(3) 4_575 . ?
C41 U2 C44 48.4(2) 4_575 4_575 ?
C41 U2 C44 48.4(2) . . ?
C41 U2 C44 154.4(3) . 4_575 ?
C41 U2 C43 48.3(3) . . ?
C41 U2 C43 130.3(3) . 4_575 ?
C41 U2 C43 48.3(2) 4_575 4_575 ?
C41 U2 C43 130.3(3) 4_575 . ?
C42 U2 Al2 126.6(2) . . ?
C42 U2 Al2 126.6(2) 4_575 . ?
C42 U2 C42 99.0(4) 4_575 . ?
C42 U2 C44 126.7(3) . 4_575 ?
C42 U2 C44 48.2(3) . . ?
C42 U2 C44 48.2(3) 4_575 4_575 ?
C42 U2 C44 126.7(3) 4_575 . ?
C42 U2 C43 100.9(3) . 4_575 ?
C42 U2 C43 29.5(3) 4_575 4_575 ?
C42 U2 C43 100.9(3) 4_575 . ?
C42 U2 C43 29.5(3) . . ?
C44 U2 Al2 80.2(2) . . ?
C44 U2 Al2 80.2(2) 4_575 . ?
C44 U2 C44 112.5(4) . 4_575 ?
C44 U2 C43 106.3(3) . 4_575 ?
C44 U2 C43 28.7(3) . . ?
C44 U2 C43 28.7(3) 4_575 4_575 ?
C44 U2 C43 106.3(3) 4_575 . ?
C40 U2 Al2 80.23(16) . . ?
C40 U2 Al2 80.23(16) 4_575 . ?
C40 U2 C41 170.3(2) . 4_575 ?
C40 U2 C41 29.7(2) . . ?
C40 U2 C41 170.3(2) 4_575 . ?
C40 U2 C41 29.7(2) 4_575 4_575 ?
C40 U2 C42 147.0(2) . 4_575 ?
C40 U2 C42 48.8(2) 4_575 4_575 ?
C40 U2 C42 48.8(2) . . ?
C40 U2 C42 147.0(2) 4_575 . ?
C40 U2 C44 140.0(2) 4_575 . ?
C40 U2 C44 29.4(2) 4_575 4_575 ?
C40 U2 C44 29.4(2) . . ?
C40 U2 C44 140.0(2) . 4_575 ?
C40 U2 C40 159.8(3) 4_575 . ?
C40 U2 C43 134.9(2) . 4_575 ?
C40 U2 C43 48.3(3) 4_575 4_575 ?
C40 U2 C43 48.3(3) . . ?
C40 U2 C43 134.9(2) 4_575 . ?
C43 U2 Al2 106.8(3) . . ?
C43 U2 Al2 106.8(3) 4_575 . ?
C43 U2 C43 88.3(4) . 4_575 ?
C31 Al1 U1 147.5(2) . . ?
C33 Al1 U1 147.6(2) . . ?
C33 Al1 C31 61.9(3) . . ?
C33 Al1 C34 36.6(3) . . ?
C33 Al1 C32 36.9(3) . . ?
C30 Al1 U1 147.4(2) . . ?
C30 Al1 C31 36.9(3) . . ?
C30 Al1 C33 60.9(3) . . ?
C30 Al1 C34 36.4(3) . . ?
C30 Al1 C32 61.2(3) . . ?
C34 Al1 U1 146.9(2) . . ?
C34 Al1 C31 61.8(3) . . ?
C32 Al1 U1 148.2(2) . . ?
C32 Al1 C31 37.2(3) . . ?
C32 Al1 C34 61.4(3) . . ?
C59 Al2 U2 146.6(2) 4_575 . ?
C59 Al2 U2 146.6(2) . . ?
C59 Al2 C59 36.8(5) . 4_575 ?
C59 Al2 C60 61.1(3) 4_575 . ?
C59 Al2 C60 36.7(3) 4_575 4_575 ?
C59 Al2 C60 36.7(3) . . ?
C59 Al2 C60 61.1(3) . 4_575 ?
C59 Al2 C61 60.8(4) . . ?
C59 Al2 C61 60.8(4) 4_575 . ?
C60 Al2 U2 148.2(2) 4_575 . ?
C60 Al2 U2 148.2(2) . . ?
C60 Al2 C60 60.7(4) 4_575 . ?
C61 Al2 U2 149.3(3) . . ?
C61 Al2 C60 36.2(3) . 4_575 ?
C61 Al2 C60 36.2(3) . . ?
C50 O2 U2 177.9(9) . . ?
C21 O1 U1 176.4(5) . . ?
O2 C50 C55 120.2(12) . . ?
O2 C50 C51 120.6(11) . . ?
C51 C50 C55 119.2(10) . . ?
C4 C5 U1 75.8(4) . . ?
C4 C5 C10 123.9(8) . . ?
C1 C5 U1 73.9(4) . . ?
C1 C5 C4 106.2(7) . . ?
C1 C5 C10 128.9(9) . . ?
C10 C5 U1 124.3(5) . . ?
C13 C12 U1 75.2(4) . . ?
C13 C12 C11 108.0(7) . . ?
C13 C12 C17 126.4(8) . . ?
C11 C12 U1 76.2(4) . . ?
C11 C12 C17 125.4(8) . . ?
C17 C12 U1 118.7(6) . . ?
C5 C4 U1 74.7(4) . . ?
C5 C4 C9 124.5(8) . . ?
C3 C4 U1 73.7(4) . . ?
C3 C4 C5 108.8(7) . . ?
C3 C4 C9 126.2(8) . . ?
C9 C4 U1 124.4(5) . . ?
C12 C13 U1 75.2(4) . . ?
C12 C13 C14 107.8(7) . . ?
C12 C13 C18 128.6(9) . . ?
C14 C13 U1 76.6(4) . . ?
C14 C13 C18 123.3(8) . . ?
C18 C13 U1 119.5(5) . . ?
C21 C26 C29 119.8(7) . . ?
C25 C26 C21 119.5(8) . . ?
C25 C26 C29 120.7(8) . . ?
C52 C53 C57 121.9(12) . . ?
C54 C53 C52 117.8(10) . . ?
C54 C53 C57 120.3(11) . . ?
O1 C21 C26 119.7(7) . . ?
O1 C21 C22 120.6(7) . . ?
C26 C21 C22 119.8(7) . . ?
C13 C14 U1 73.6(4) . . ?
C13 C14 C19 125.0(8) . . ?
C15 C14 U1 75.7(4) . . ?
C15 C14 C13 108.0(7) . . ?
C15 C14 C19 126.6(8) . . ?
C19 C14 U1 122.2(5) . . ?
C30 C31 Al1 70.4(4) . . ?
C30 C31 C36 128.8(8) . . ?
C30 C31 C32 105.6(7) . . ?
C36 C31 Al1 125.2(6) . . ?
C32 C31 Al1 70.6(4) . . ?
C32 C31 C36 125.6(7) . . ?
C14 C15 U1 74.9(4) . . ?
C14 C15 C20 127.6(8) . . ?
C11 C15 U1 74.5(4) . . ?
C11 C15 C14 107.6(7) . . ?
C11 C15 C20 124.5(8) . . ?
C20 C15 U1 121.1(5) . . ?
C42 C41 U2 75.4(5) . . ?
C42 C41 C40 107.8(7) . . ?
C42 C41 C46 127.7(9) . . ?
C40 C41 U2 74.6(4) . . ?
C40 C41 C46 124.4(8) . . ?
C46 C41 U2 118.6(6) . . ?
C5 C1 U1 76.6(4) . . ?
C5 C1 C6 124.0(9) . . ?
C6 C1 U1 117.1(6) . . ?
C2 C1 U1 74.8(4) . . ?
C2 C1 C5 109.1(7) . . ?
C2 C1 C6 126.9(9) . . ?
C21 C22 C27 120.7(7) . . ?
C23 C22 C21 118.5(8) . . ?
C23 C22 C27 120.7(8) . . ?
C50 C55 C58 121.5(11) . . ?
C54 C55 C50 118.1(13) . . ?
C54 C55 C58 120.3(12) . . ?
C59 C59 Al2 71.6(3) 4_575 . ?
C59 C59 C60 107.8(5) 4_575 . ?
C59 C59 C62 126.9(8) 4_575 . ?
C60 C59 Al2 72.4(5) . . ?
C60 C59 C62 125.1(10) . . ?
C62 C59 Al2 125.1(6) . . ?
C34 C33 Al1 71.9(5) . . ?
C34 C33 C32 108.4(7) . . ?
C34 C33 C38 127.1(9) . . ?
C32 C33 Al1 71.8(4) . . ?
C32 C33 C38 124.3(9) . . ?
C38 C33 Al1 126.8(6) . . ?
C12 C11 U1 74.1(4) . . ?
C12 C11 C16 123.9(9) . . ?
C15 C11 U1 76.2(4) . . ?
C15 C11 C12 108.7(7) . . ?
C15 C11 C16 126.0(8) . . ?
C16 C11 U1 127.0(6) . . ?
C26 C25 C24 121.5(8) . . ?
C41 C42 U2 75.2(5) . . ?
C41 C42 C43 107.6(8) . . ?
C41 C42 C47 125.0(10) . . ?
C43 C42 U2 76.3(5) . . ?
C43 C42 C47 127.0(10) . . ?
C47 C42 U2 120.6(7) . . ?
C59 C60 Al2 70.9(5) . . ?
C59 C60 C63 127.2(9) . . ?
C61 C60 Al2 71.9(6) . . ?
C61 C60 C59 107.7(8) . . ?
C61 C60 C63 125.1(9) . . ?
C63 C60 Al2 125.2(6) . . ?
C24 C23 C22 122.6(8) . . ?
C31 C30 Al1 72.7(4) . . ?
C31 C30 C35 124.0(8) . . ?
C34 C30 Al1 72.1(5) . . ?
C34 C30 C31 110.0(7) . . ?
C34 C30 C35 125.7(8) . . ?
C35 C30 Al1 126.8(6) . . ?
C50 C51 C56 119.5(11) . . ?
C50 C51 C52 120.7(12) . . ?
C52 C51 C56 119.8(13) . . ?
C53 C52 C51 120.2(12) . . ?
C60 C61 Al2 72.0(6) 4_575 . ?
C60 C61 Al2 72.0(6) . . ?
C60 C61 C60 109.0(11) 4_575 . ?
C60 C61 C64 125.5(5) 4_575 . ?
C60 C61 C64 125.5(5) . . ?
C64 C61 Al2 121.5(11) . . ?
C4 C3 U1 77.0(4) . . ?
C4 C3 C8 126.2(8) . . ?
C2 C3 U1 74.6(4) . . ?
C2 C3 C4 108.0(7) . . ?
C2 C3 C8 125.1(8) . . ?
C8 C3 U1 122.2(6) . . ?
C33 C34 Al1 71.5(5) . . ?
C33 C34 C39 128.1(10) . . ?
C30 C34 Al1 71.4(5) . . ?
C30 C34 C33 107.7(7) . . ?
C30 C34 C39 124.1(10) . . ?
C39 C34 Al1 125.2(6) . . ?
C25 C24 C28 119.9(9) . . ?
C23 C24 C25 118.1(7) . . ?
C23 C24 C28 122.0(9) . . ?
C31 C32 Al1 72.2(4) . . ?
C31 C32 C37 125.3(8) . . ?
C33 C32 Al1 71.4(5) . . ?
C33 C32 C31 108.4(7) . . ?
C33 C32 C37 126.2(8) . . ?
C37 C32 Al1 125.9(6) . . ?
C40 C44 U2 74.4(4) . . ?
C40 C44 C49 125.1(10) . . ?
C49 C44 U2 121.0(5) . . ?
C43 C44 U2 76.4(5) . . ?
C43 C44 C40 109.1(8) . . ?
C43 C44 C49 125.5(10) . . ?
C41 C40 U2 75.7(4) . . ?
C41 C40 C45 123.8(8) . . ?
C44 C40 U2 76.2(5) . . ?
C44 C40 C41 107.3(8) . . ?
C44 C40 C45 128.6(8) . . ?
C45 C40 U2 119.1(5) . . ?
C1 C2 U1 75.5(4) . . ?
C1 C2 C7 126.1(9) . . ?
C3 C2 U1 75.9(4) . . ?
C3 C2 C1 107.9(7) . . ?
C3 C2 C7 125.9(9) . . ?
C7 C2 U1 118.4(6) . . ?
C53 C54 C55 124.0(12) . . ?
C2S C1S C2S 117.4(17) 4_575 . ?
C2S C1S C5S 121.3(9) 4_575 . ?
C2S C1S C5S 121.3(9) . . ?
C42 C43 U2 74.2(5) . . ?
C42 C43 C48 126.8(12) . . ?
C44 C43 U2 74.9(5) . . ?
C44 C43 C42 108.1(8) . . ?
C44 C43 C48 124.3(12) . . ?
C48 C43 U2 124.3(7) . . ?
C4S C3S C2S 121.0(14) . . ?
C3S C2S C1S 120.3(13) . . ?
C3S C4S C3S 120(2) 4_575 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/hexamethyldisiloxane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2264162'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H56 Ga O U'
_chemical_formula_sum            'C39 H56 Ga O U'
_chemical_formula_weight         848.58
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   9.6007(18)
_cell_length_b                   12.037(2)
_cell_length_c                   16.215(3)
_cell_angle_alpha                97.253(6)
_cell_angle_beta                 97.094(6)
_cell_angle_gamma                99.358(7)
_cell_volume                     1814.2(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.573
_exptl_absorpt_coefficient_mu    5.227
_exptl_absorpt_correction_T_max  0.4910
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27377
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.902
_diffrn_reflns_theta_min         1.996
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker VENTURE CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6508
_reflns_number_total             7728
_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       'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_computing_data_collection       'Bruker Apex3 V.2017.3-0'
_computing_data_reduction        'Bruker Apex3 V.2017.3-0/SAINT V8.38A'
_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    ?
_refine_diff_density_max         1.100
_refine_diff_density_min         -2.086
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.023
_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)+(0.0249P)²+9.5475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C35(H35)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.67601(2) 0.74230(2) 0.79412(2) 0.01360(8) Uani 1 1 d . . . . .
Ga1 Ga 0.70916(8) 0.48744(6) 0.73898(4) 0.02005(16) Uani 1 1 d . . . . .
O1 O 0.7188(5) 0.8013(4) 0.6767(3) 0.0202(10) Uani 1 1 d . . . . .
C1 C 0.9644(7) 0.7789(7) 0.8477(4) 0.0291(17) Uani 1 1 d . . . . .
C2 C 0.9089(8) 0.7165(6) 0.9082(5) 0.0311(18) Uani 1 1 d . . . . .
C3 C 0.8331(7) 0.7860(6) 0.9566(4) 0.0230(14) Uani 1 1 d . . . . .
C4 C 0.8428(7) 0.8907(5) 0.9262(4) 0.0193(13) Uani 1 1 d . . . . .
C5 C 0.9265(7) 0.8879(6) 0.8580(4) 0.0236(15) Uani 1 1 d . . . . .
C6 C 1.0578(9) 0.7398(9) 0.7849(6) 0.054(3) Uani 1 1 d . . . . .
H6A H 1.025894 0.658285 0.764546 0.080 Uiso 1 1 calc GR . . . .
H6B H 1.157205 0.753245 0.812224 0.080 Uiso 1 1 calc GR . . . .
H6C H 1.050574 0.782485 0.737430 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.9413(11) 0.6037(7) 0.9282(6) 0.055(3) Uani 1 1 d . . . . .
H7A H 0.857764 0.560571 0.946330 0.083 Uiso 1 1 calc GR . . . .
H7B H 1.022709 0.616612 0.973289 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.964476 0.560412 0.877916 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.7745(9) 0.7557(7) 1.0347(5) 0.0373(19) Uani 1 1 d . . . . .
H8A H 0.715996 0.810963 1.053011 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.853719 0.757090 1.079398 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.715876 0.679258 1.022317 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.7916(8) 0.9963(6) 0.9634(5) 0.0292(16) Uani 1 1 d . . . . .
H9A H 0.744029 1.029641 0.918089 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.873468 1.051869 0.993975 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.724336 0.975470 1.002029 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.9714(9) 0.9849(7) 0.8122(5) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.976290 0.955434 0.753679 0.065 Uiso 1 1 calc GR . . . .
H10B H 1.065555 1.026705 0.839218 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.901903 1.036105 0.813777 0.065 Uiso 1 1 calc GR . . . .
C11 C 0.4333(7) 0.7537(6) 0.8714(4) 0.0221(14) Uani 1 1 d . . . . .
C12 C 0.4106(7) 0.6394(5) 0.8302(4) 0.0205(14) Uani 1 1 d . . . . .
C13 C 0.3905(6) 0.6410(6) 0.7418(4) 0.0201(14) Uani 1 1 d . . . . .
C14 C 0.3992(7) 0.7557(6) 0.7283(4) 0.0199(14) Uani 1 1 d . . . . .
C15 C 0.4277(7) 0.8268(6) 0.8085(4) 0.0191(13) Uani 1 1 d . . . . .
C16 C 0.4306(8) 0.7900(7) 0.9634(4) 0.0332(18) Uani 1 1 d . . . . .
H16A H 0.463529 0.733334 0.995687 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.332882 0.796500 0.972257 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.493445 0.863982 0.982054 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.3984(8) 0.5351(6) 0.8725(5) 0.0330(17) Uani 1 1 d . . . . .
H17A H 0.392246 0.467624 0.830592 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.312372 0.527994 0.899738 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.482564 0.541489 0.914907 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.3489(8) 0.5406(7) 0.6733(5) 0.0346(18) Uani 1 1 d . . . . .
H18A H 0.409965 0.550116 0.629632 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.248969 0.535160 0.648839 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.360401 0.470901 0.696716 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.3693(8) 0.7943(7) 0.6441(4) 0.0333(18) Uani 1 1 d . . . . .
H19A H 0.397860 0.877200 0.650104 0.050 Uiso 1 1 calc GR . . . .
H19B H 0.267080 0.772793 0.622782 0.050 Uiso 1 1 calc GR . . . .
H19C H 0.423556 0.757946 0.604468 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.4268(8) 0.9521(6) 0.8248(4) 0.0286(16) Uani 1 1 d . . . . .
H20A H 0.484199 0.984873 0.879214 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.328450 0.964406 0.825428 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.467026 0.988958 0.780266 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.6053(8) 0.2974(6) 0.7239(5) 0.0271(16) Uani 1 1 d . . . . .
C22 C 0.7377(8) 0.3115(5) 0.7770(4) 0.0260(15) Uani 1 1 d . . . . .
C23 C 0.8493(8) 0.3454(5) 0.7308(4) 0.0233(14) Uani 1 1 d . . . . .
C24 C 0.7839(7) 0.3518(5) 0.6475(4) 0.0212(14) Uani 1 1 d . . . . .
C25 C 0.6334(7) 0.3223(5) 0.6435(4) 0.0202(14) Uani 1 1 d . . . . .
C26 C 0.4616(9) 0.2509(6) 0.7447(6) 0.041(2) Uani 1 1 d . . . . .
H26A H 0.460414 0.271169 0.805084 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.441890 0.167819 0.729780 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.388413 0.283247 0.712998 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.7547(10) 0.2866(7) 0.8659(5) 0.042(2) Uani 1 1 d . . . . .
H27A H 0.856371 0.299288 0.888598 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.711809 0.207127 0.866735 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.706889 0.337050 0.900423 0.063 Uiso 1 1 calc GR . . . .
C28 C 1.0087(8) 0.3625(7) 0.7593(5) 0.0384(19) Uani 1 1 d . . . . .
H28A H 1.056785 0.427572 0.736484 0.058 Uiso 1 1 calc GR . . . .
H28B H 1.044358 0.293867 0.738950 0.058 Uiso 1 1 calc GR . . . .
H28C H 1.027911 0.377261 0.820804 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.8633(8) 0.3753(6) 0.5750(5) 0.0315(17) Uani 1 1 d . . . . .
H29A H 0.803904 0.407670 0.534102 0.047 Uiso 1 1 calc GR . . . .
H29B H 0.885324 0.304033 0.547832 0.047 Uiso 1 1 calc GR . . . .
H29C H 0.952307 0.429402 0.595845 0.047 Uiso 1 1 calc GR . . . .
C30 C 0.5254(8) 0.3104(6) 0.5670(4) 0.0332(18) Uani 1 1 d . . . . .
H30A H 0.435890 0.328597 0.583453 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.508502 0.232038 0.537687 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.560767 0.362862 0.529534 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.7519(7) 0.8418(5) 0.6066(4) 0.0184(13) Uani 1 1 d . . . . .
C32 C 0.8062(7) 0.7721(5) 0.5461(4) 0.0185(13) Uani 1 1 d . . . . .
C33 C 0.8410(7) 0.8142(6) 0.4738(4) 0.0223(14) Uani 1 1 d . . . . .
H33 H 0.877953 0.767392 0.433363 0.027 Uiso 1 1 calc R . . . .
C34 C 0.8235(7) 0.9226(6) 0.4586(4) 0.0218(14) Uani 1 1 d . . . . .
C35 C 0.7674(7) 0.9900(6) 0.5187(4) 0.0255(15) Uani 1 1 d . . . . .
H35 H 0.753374 1.063910 0.509248 0.031 Uiso 1 1 calc R . . . .
C36 C 0.7322(7) 0.9512(6) 0.5915(4) 0.0229(14) Uani 1 1 d . . . . .
C37 C 0.8208(8) 0.6533(6) 0.5596(4) 0.0258(15) Uani 1 1 d . . . . .
H37A H 0.891344 0.656242 0.609292 0.039 Uiso 1 1 calc GR . . . .
H37B H 0.852093 0.614468 0.510207 0.039 Uiso 1 1 calc GR . . . .
H37C H 0.728393 0.611591 0.568044 0.039 Uiso 1 1 calc GR . . . .
C38 C 0.8677(8) 0.9671(6) 0.3796(4) 0.0302(16) Uani 1 1 d . . . . .
H38A H 0.922507 0.915394 0.351874 0.045 Uiso 1 1 calc GR . . . .
H38B H 0.926650 1.043158 0.395222 0.045 Uiso 1 1 calc GR . . . .
H38C H 0.782235 0.971190 0.341038 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.6749(8) 1.0284(6) 0.6545(5) 0.0312(17) Uani 1 1 d . . . . .
H39A H 0.582774 1.043191 0.629317 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.742382 1.100558 0.670774 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.662229 0.991706 0.704349 0.047 Uiso 1 1 calc GR . . . .


_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
U1 Ga1 3.1634(9) . ?
U1 O1 2.176(4) . ?
U1 C1 2.744(6) . ?
U1 C2 2.806(6) . ?
U1 C3 2.812(6) . ?
U1 C4 2.757(6) . ?
U1 C5 2.735(7) . ?
U1 C11 2.792(6) . ?
U1 C12 2.810(6) . ?
U1 C13 2.793(6) . ?
U1 C14 2.777(6) . ?
U1 C15 2.764(6) . ?
Ga1 C21 2.312(7) . ?
Ga1 C22 2.327(6) . ?
Ga1 C23 2.343(6) . ?
Ga1 C24 2.326(6) . ?
Ga1 C25 2.314(6) . ?
O1 C31 1.346(8) . ?
C1 C2 1.413(11) . ?
C1 C5 1.413(10) . ?
C1 C6 1.518(10) . ?
C2 C3 1.421(10) . ?
C2 C7 1.506(10) . ?
C3 C4 1.405(9) . ?
C3 C8 1.508(10) . ?
C4 C5 1.445(9) . ?
C4 C9 1.517(9) . ?
C5 C10 1.495(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.421(9) . ?
C11 C15 1.431(9) . ?
C11 C16 1.506(9) . ?
C12 C13 1.426(9) . ?
C12 C17 1.500(9) . ?
C13 C14 1.416(9) . ?
C13 C18 1.499(9) . ?
C14 C15 1.432(8) . ?
C14 C19 1.507(9) . ?
C15 C20 1.499(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.417(10) . ?
C21 C25 1.422(10) . ?
C21 C26 1.497(11) . ?
C22 C23 1.418(10) . ?
C22 C27 1.504(9) . ?
C23 C24 1.433(9) . ?
C23 C28 1.515(10) . ?
C24 C25 1.422(9) . ?
C24 C29 1.511(10) . ?
C25 C30 1.491(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.414(9) . ?
C31 C36 1.408(9) . ?
C32 C33 1.391(9) . ?
C32 C37 1.499(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(9) . ?
C34 C35 1.403(9) . ?
C34 C38 1.531(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 C39 1.510(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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 U1 Ga1 95.97(11) . . ?
O1 U1 C1 89.2(2) . . ?
O1 U1 C2 118.0(2) . . ?
O1 U1 C3 132.3(2) . . ?
O1 U1 C4 108.94(19) . . ?
O1 U1 C5 83.17(19) . . ?
O1 U1 C11 127.21(17) . . ?
O1 U1 C12 126.57(18) . . ?
O1 U1 C13 97.55(18) . . ?
O1 U1 C14 81.31(18) . . ?
O1 U1 C15 98.04(17) . . ?
C1 U1 Ga1 84.92(15) . . ?
C1 U1 C2 29.5(2) . . ?
C1 U1 C3 48.8(2) . . ?
C1 U1 C4 49.18(18) . . ?
C1 U1 C11 135.5(2) . . ?
C1 U1 C12 143.2(2) . . ?
C1 U1 C13 163.7(2) . . ?
C1 U1 C14 166.4(2) . . ?
C1 U1 C15 144.7(2) . . ?
C2 U1 Ga1 77.00(14) . . ?
C2 U1 C3 29.3(2) . . ?
C2 U1 C12 113.8(2) . . ?
C3 U1 Ga1 100.49(13) . . ?
C4 U1 Ga1 125.44(13) . . ?
C4 U1 C2 48.45(19) . . ?
C4 U1 C3 29.21(19) . . ?
C4 U1 C11 90.85(19) . . ?
C4 U1 C12 114.54(19) . . ?
C4 U1 C13 139.55(18) . . ?
C4 U1 C14 125.19(18) . . ?
C4 U1 C15 96.15(18) . . ?
C5 U1 Ga1 114.61(14) . . ?
C5 U1 C1 29.9(2) . . ?
C5 U1 C2 49.0(2) . . ?
C5 U1 C3 49.3(2) . . ?
C5 U1 C4 30.51(19) . . ?
C5 U1 C11 120.1(2) . . ?
C5 U1 C12 145.02(19) . . ?
C5 U1 C13 165.64(19) . . ?
C5 U1 C14 138.0(2) . . ?
C5 U1 C15 116.5(2) . . ?
C11 U1 Ga1 111.63(14) . . ?
C11 U1 C2 111.7(2) . . ?
C11 U1 C3 86.9(2) . . ?
C11 U1 C12 29.39(19) . . ?
C11 U1 C13 48.73(19) . . ?
C12 U1 Ga1 83.27(13) . . ?
C12 U1 C3 99.7(2) . . ?
C13 U1 Ga1 79.65(13) . . ?
C13 U1 C2 138.9(2) . . ?
C13 U1 C3 129.2(2) . . ?
C13 U1 C12 29.49(18) . . ?
C14 U1 Ga1 105.64(14) . . ?
C14 U1 C2 160.4(2) . . ?
C14 U1 C3 134.44(19) . . ?
C14 U1 C11 48.92(18) . . ?
C14 U1 C12 48.64(19) . . ?
C14 U1 C13 29.5(2) . . ?
C15 U1 Ga1 128.12(14) . . ?
C15 U1 C2 134.7(2) . . ?
C15 U1 C3 105.79(19) . . ?
C15 U1 C11 29.84(19) . . ?
C15 U1 C12 48.97(19) . . ?
C15 U1 C13 49.12(19) . . ?
C15 U1 C14 29.96(17) . . ?
C21 Ga1 U1 146.33(18) . . ?
C21 Ga1 C22 35.6(2) . . ?
C21 Ga1 C23 59.4(2) . . ?
C21 Ga1 C24 59.3(2) . . ?
C21 Ga1 C25 35.8(2) . . ?
C22 Ga1 U1 148.60(17) . . ?
C22 Ga1 C23 35.4(2) . . ?
C23 Ga1 U1 150.70(17) . . ?
C24 Ga1 U1 150.16(17) . . ?
C24 Ga1 C22 59.0(2) . . ?
C24 Ga1 C23 35.8(2) . . ?
C25 Ga1 U1 147.13(16) . . ?
C25 Ga1 C22 59.4(2) . . ?
C25 Ga1 C23 59.7(2) . . ?
C25 Ga1 C24 35.7(2) . . ?
C31 O1 U1 176.8(4) . . ?
C2 C1 U1 77.7(4) . . ?
C2 C1 C6 126.2(7) . . ?
C5 C1 U1 74.7(4) . . ?
C5 C1 C2 109.0(6) . . ?
C5 C1 C6 124.7(8) . . ?
C6 C1 U1 117.1(5) . . ?
C1 C2 U1 72.8(4) . . ?
C1 C2 C3 108.1(6) . . ?
C1 C2 C7 126.8(7) . . ?
C3 C2 U1 75.6(3) . . ?
C3 C2 C7 124.5(8) . . ?
C7 C2 U1 124.5(5) . . ?
C2 C3 U1 75.1(4) . . ?
C2 C3 C8 124.1(6) . . ?
C4 C3 U1 73.2(3) . . ?
C4 C3 C2 107.8(6) . . ?
C4 C3 C8 127.5(6) . . ?
C8 C3 U1 124.7(5) . . ?
C3 C4 U1 77.6(4) . . ?
C3 C4 C5 108.7(6) . . ?
C3 C4 C9 127.1(6) . . ?
C5 C4 U1 73.9(3) . . ?
C5 C4 C9 123.8(6) . . ?
C9 C4 U1 120.4(4) . . ?
C1 C5 U1 75.4(4) . . ?
C1 C5 C4 106.4(6) . . ?
C1 C5 C10 127.4(7) . . ?
C4 C5 U1 75.6(4) . . ?
C4 C5 C10 126.0(6) . . ?
C10 C5 U1 117.9(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 76.0(4) . . ?
C12 C11 C15 108.2(5) . . ?
C12 C11 C16 125.7(6) . . ?
C15 C11 U1 74.0(3) . . ?
C15 C11 C16 124.8(6) . . ?
C16 C11 U1 126.4(5) . . ?
C11 C12 U1 74.6(4) . . ?
C11 C12 C13 108.0(6) . . ?
C11 C12 C17 125.8(6) . . ?
C13 C12 U1 74.6(4) . . ?
C13 C12 C17 126.0(6) . . ?
C17 C12 U1 120.5(4) . . ?
C12 C13 U1 75.9(4) . . ?
C12 C13 C18 127.3(6) . . ?
C14 C13 U1 74.7(4) . . ?
C14 C13 C12 108.1(5) . . ?
C14 C13 C18 124.2(6) . . ?
C18 C13 U1 121.3(4) . . ?
C13 C14 U1 75.9(3) . . ?
C13 C14 C15 108.3(6) . . ?
C13 C14 C19 125.2(6) . . ?
C15 C14 U1 74.5(3) . . ?
C15 C14 C19 126.2(6) . . ?
C19 C14 U1 120.2(4) . . ?
C11 C15 U1 76.2(4) . . ?
C11 C15 C14 107.3(6) . . ?
C11 C15 C20 125.3(6) . . ?
C14 C15 U1 75.5(3) . . ?
C14 C15 C20 126.6(6) . . ?
C20 C15 U1 122.1(4) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ga1 72.8(4) . . ?
C22 C21 C25 108.1(6) . . ?
C22 C21 C26 126.3(7) . . ?
C25 C21 Ga1 72.2(4) . . ?
C25 C21 C26 125.2(7) . . ?
C26 C21 Ga1 126.3(5) . . ?
C21 C22 Ga1 71.6(4) . . ?
C21 C22 C23 108.8(6) . . ?
C21 C22 C27 124.7(7) . . ?
C23 C22 Ga1 72.9(4) . . ?
C23 C22 C27 126.4(7) . . ?
C27 C22 Ga1 124.6(5) . . ?
C22 C23 Ga1 71.7(4) . . ?
C22 C23 C24 107.0(6) . . ?
C22 C23 C28 127.8(6) . . ?
C24 C23 Ga1 71.5(3) . . ?
C24 C23 C28 125.0(7) . . ?
C28 C23 Ga1 125.8(5) . . ?
C23 C24 Ga1 72.8(4) . . ?
C23 C24 C29 125.1(6) . . ?
C25 C24 Ga1 71.7(3) . . ?
C25 C24 C23 108.5(6) . . ?
C25 C24 C29 126.2(6) . . ?
C29 C24 Ga1 125.8(5) . . ?
C21 C25 Ga1 72.0(4) . . ?
C21 C25 C30 126.1(7) . . ?
C24 C25 Ga1 72.6(4) . . ?
C24 C25 C21 107.6(6) . . ?
C24 C25 C30 126.2(6) . . ?
C30 C25 Ga1 124.6(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 119.2(6) . . ?
O1 C31 C36 121.7(6) . . ?
C36 C31 C32 119.2(6) . . ?
C31 C32 C37 119.6(6) . . ?
C33 C32 C31 119.1(6) . . ?
C33 C32 C37 121.3(6) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 117.9(6) . . ?
C33 C34 C38 120.5(6) . . ?
C35 C34 C38 121.6(6) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(6) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C39 120.9(6) . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 C39 119.0(6) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2264167'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H44 O U'
_chemical_formula_sum            'C30 H44 O U'
_chemical_formula_weight         658.68
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7245(7)
_cell_length_b                   33.797(3)
_cell_length_c                   10.1074(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.688(3)
_cell_angle_gamma                90
_cell_volume                     2769.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9752
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      30.23
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.372
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            73191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6422
_reflns_number_total             7364
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.046
_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)+(0.0195P)²+4.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0584
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C11(0.6) C11'(0.4) C12(0.6) C12'(0.4) C13(0.6) C13'(0.4) C14(0.6)
 C14'(0.4) C15(0.6) C15'(0.4) C16(0.6) H16A(0.6) H16B(0.6) H16C(0.6) C16'(0.4)
 H16D(0.4) H16E(0.4) H16F(0.4) C17(0.6) H17A(0.6) H17B(0.6) H17C(0.6) C17'(0.4)
 H17D(0.4) H17E(0.4) H17F(0.4) C18(0.6) H18A(0.6) H18B(0.6) H18C(0.6) C18'(0.4)
 H18D(0.4) H18E(0.4) H18F(0.4) C19(0.6) H19A(0.6) H19B(0.6) H19C(0.6) C19'(0.4)
 H19D(0.4) H19E(0.4) H19F(0.4) C20(0.6) H20A(0.6) H20B(0.6) H20C(0.6) C20'(0.4)
 H20D(0.4) H20E(0.4) H20F(0.4)
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25)
3.b Idealised Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C16'(H16D,H16E,H16F), C17(H17A,H17B,H17C), C17'(H17D,
 H17E,H17F), C18(H18A,H18B,H18C), C18'(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C19'(H19D,H19E,H19F), C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
U1 U 0.76905(2) 0.10702(2) 0.75522(2) 0.02535(4) Uani 1 1 d . . . . .
O2 O 0.7961(3) 0.14155(6) 0.9356(2) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.6309(4) 0.16701(10) 0.5626(4) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.6517(4) 0.13548(11) 0.4783(4) 0.0391(8) Uani 1 1 d . . . . .
C3 C 0.8221(4) 0.12968(10) 0.5131(4) 0.0375(7) Uani 1 1 d . . . . .
C4 C 0.9082(4) 0.15750(9) 0.6203(4) 0.0321(7) Uani 1 1 d . . . . .
C5 C 0.7896(4) 0.18037(9) 0.6502(3) 0.0311(6) Uani 1 1 d . . . . .
C6 C 0.4722(5) 0.18671(13) 0.5507(6) 0.0671(14) Uani 1 1 d . . . . .
H6A H 0.379480 0.169213 0.500098 0.101 Uiso 1 1 calc GR . . . .
H6B H 0.460381 0.211596 0.498084 0.101 Uiso 1 1 calc GR . . . .
H6C H 0.473203 0.192195 0.646240 0.101 Uiso 1 1 calc GR . . . .
C7 C 0.5168(6) 0.11418(14) 0.3623(4) 0.0697(14) Uani 1 1 d . . . . .
H7A H 0.415129 0.114984 0.382325 0.105 Uiso 1 1 calc GR . . . .
H7B H 0.549255 0.086584 0.358196 0.105 Uiso 1 1 calc GR . . . .
H7C H 0.497885 0.127068 0.270771 0.105 Uiso 1 1 calc GR . . . .
C8 C 0.8986(7) 0.10508(13) 0.4294(6) 0.0702(15) Uani 1 1 d . . . . .
H8A H 1.009661 0.096896 0.491668 0.105 Uiso 1 1 calc GR . . . .
H8B H 0.905381 0.120752 0.350189 0.105 Uiso 1 1 calc GR . . . .
H8C H 0.830564 0.081579 0.391981 0.105 Uiso 1 1 calc GR . . . .
C9 C 1.0909(4) 0.16420(12) 0.6799(5) 0.0533(10) Uani 1 1 d . . . . .
H9A H 1.125697 0.171916 0.780193 0.080 Uiso 1 1 calc GR . . . .
H9B H 1.118879 0.185299 0.626239 0.080 Uiso 1 1 calc GR . . . .
H9C H 1.147480 0.139763 0.672229 0.080 Uiso 1 1 calc GR . . . .
C10 C 0.8240(6) 0.21568(10) 0.7482(4) 0.0495(9) Uani 1 1 d . . . . .
H10A H 0.752808 0.214631 0.803802 0.074 Uiso 1 1 calc GR . . . .
H10B H 0.801632 0.240050 0.691660 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.939823 0.215312 0.812821 0.074 Uiso 1 1 calc GR . . . .
C11 C 0.9985(8) 0.04996(18) 0.8316(10) 0.0364(14) Uani 0.6 1 d . . P A 1
C11' C 0.9768(13) 0.0423(3) 0.7612(11) 0.032(2) Uiso 0.4 1 d . . P A 2
C12 C 0.8605(13) 0.0310(3) 0.7295(11) 0.039(2) Uani 0.6 1 d . . P A 1
C12' C 0.8205(19) 0.0262(5) 0.7339(18) 0.032(4) Uiso 0.4 1 d . . P A 2
C13 C 0.7416(8) 0.02662(16) 0.7965(10) 0.0318(14) Uani 0.6 1 d . . P A 1
C13' C 0.7737(16) 0.0297(4) 0.8530(15) 0.039(3) Uiso 0.4 1 d . . P A 2
C14 C 0.8075(9) 0.04369(15) 0.9330(7) 0.0348(12) Uani 0.6 1 d . . P A 1
C14' C 0.9068(17) 0.0497(3) 0.9542(11) 0.032(2) Uiso 0.4 1 d . . P A 2
C15 C 0.9685(9) 0.05781(17) 0.9584(7) 0.0333(15) Uani 0.6 1 d . . P A 1
C15' C 1.0276(14) 0.0564(3) 0.9014(13) 0.035(2) Uiso 0.4 1 d . . P A 2
C16 C 1.1593(8) 0.0577(2) 0.8140(11) 0.074(3) Uani 0.6 1 d . . P A 1
H16A H 1.139036 0.062191 0.713100 0.112 Uiso 0.6 1 calc R . P A 1
H16B H 1.232274 0.034854 0.848299 0.112 Uiso 0.6 1 calc R . P A 1
H16C H 1.211513 0.081227 0.869030 0.112 Uiso 0.6 1 calc R . P A 1
C16' C 1.0828(13) 0.0392(3) 0.6723(12) 0.055(2) Uiso 0.4 1 d . . P A 2
H16D H 1.107221 0.011338 0.662124 0.083 Uiso 0.4 1 calc R . P A 2
H16E H 1.186136 0.053687 0.719096 0.083 Uiso 0.4 1 calc R . P A 2
H16F H 1.023673 0.050634 0.577913 0.083 Uiso 0.4 1 calc R . P A 2
C17 C 0.8459(13) 0.0143(2) 0.5893(9) 0.075(3) Uani 0.6 1 d . . P A 1
H17A H 0.730352 0.015136 0.524221 0.112 Uiso 0.6 1 calc R . P A 1
H17B H 0.884648 -0.013155 0.601807 0.112 Uiso 0.6 1 calc R . P A 1
H17C H 0.913271 0.029949 0.549543 0.112 Uiso 0.6 1 calc R . P A 1
C17' C 0.7262(15) 0.0041(4) 0.5918(13) 0.061(3) Uiso 0.4 1 d . . P A 2
H17D H 0.704889 0.022332 0.511720 0.092 Uiso 0.4 1 calc R . P A 2
H17E H 0.621251 -0.005956 0.592846 0.092 Uiso 0.4 1 calc R . P A 2
H17F H 0.793218 -0.018146 0.581498 0.092 Uiso 0.4 1 calc R . P A 2
C18 C 0.5811(8) 0.00366(19) 0.7351(11) 0.076(3) Uani 0.6 1 d . . P A 1
H18A H 0.498691 0.015563 0.767446 0.113 Uiso 0.6 1 calc R . P A 1
H18B H 0.600059 -0.023892 0.767316 0.113 Uiso 0.6 1 calc R . P A 1
H18C H 0.541125 0.004469 0.630866 0.113 Uiso 0.6 1 calc R . P A 1
C18' C 0.6222(17) 0.0101(4) 0.8574(16) 0.078(4) Uiso 0.4 1 d . . P A 2
H18D H 0.524851 0.020939 0.781633 0.117 Uiso 0.4 1 calc R . P A 2
H18E H 0.613764 0.015052 0.949981 0.117 Uiso 0.4 1 calc R . P A 2
H18F H 0.628580 -0.018427 0.843370 0.117 Uiso 0.4 1 calc R . P A 2
C19 C 0.7220(12) 0.0450(2) 1.0392(9) 0.074(3) Uani 0.6 1 d . . P A 1
H19A H 0.764260 0.067380 1.104079 0.111 Uiso 0.6 1 calc R . P A 1
H19B H 0.743631 0.020299 1.094049 0.111 Uiso 0.6 1 calc R . P A 1
H19C H 0.602910 0.048058 0.988213 0.111 Uiso 0.6 1 calc R . P A 1
C19' C 0.9099(19) 0.0561(5) 1.1038(16) 0.089(4) Uiso 0.4 1 d . . P A 2
H19D H 0.976428 0.079532 1.145399 0.134 Uiso 0.4 1 calc R . P A 2
H19E H 0.958201 0.032879 1.162395 0.134 Uiso 0.4 1 calc R . P A 2
H19F H 0.797112 0.060052 1.100058 0.134 Uiso 0.4 1 calc R . P A 2
C20 C 1.0802(11) 0.07389(19) 1.0964(8) 0.076(3) Uani 0.6 1 d . . P A 1
H20A H 1.161066 0.091512 1.080665 0.114 Uiso 0.6 1 calc R . P A 1
H20B H 1.137809 0.052073 1.158863 0.114 Uiso 0.6 1 calc R . P A 1
H20C H 1.015817 0.088756 1.141159 0.114 Uiso 0.6 1 calc R . P A 1
C20' C 1.2023(16) 0.0732(4) 0.9803(14) 0.074(3) Uiso 0.4 1 d . . P A 2
H20D H 1.284531 0.052886 0.985816 0.111 Uiso 0.4 1 calc R . P A 2
H20E H 1.213800 0.081229 1.076696 0.111 Uiso 0.4 1 calc R . P A 2
H20F H 1.219605 0.096239 0.928453 0.111 Uiso 0.4 1 calc R . P A 2
C21 C 0.8118(4) 0.16544(9) 1.0497(3) 0.0301(6) Uani 1 1 d . . . . .
C22 C 0.6718(4) 0.17245(10) 1.0825(3) 0.0328(7) Uani 1 1 d . . . . .
C23 C 0.6864(4) 0.19721(10) 1.1959(4) 0.0374(7) Uani 1 1 d . . . . .
H23 H 0.591890 0.202124 1.218834 0.045 Uiso 1 1 calc R . . . .
C24 C 0.8346(5) 0.21499(9) 1.2769(3) 0.0373(7) Uani 1 1 d . . . . .
C25 C 0.9713(4) 0.20718(9) 1.2432(3) 0.0363(7) Uani 1 1 d . . . . .
H25 H 1.073925 0.218826 1.299217 0.044 Uiso 1 1 calc R . . . .
C26 C 0.9638(4) 0.18271(9) 1.1294(3) 0.0333(7) Uani 1 1 d . . . . .
C27 C 0.5111(4) 0.15312(12) 0.9957(4) 0.0440(8) Uani 1 1 d . . . . .
H27A H 0.477546 0.161551 0.896224 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.426411 0.160885 1.032825 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.524413 0.124303 1.001414 0.066 Uiso 1 1 calc GR . . . .
C28 C 0.8466(6) 0.24276(11) 1.3973(4) 0.0500(10) Uani 1 1 d . . . . .
H28A H 0.955485 0.240134 1.473238 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.761002 0.236111 1.434770 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.831088 0.270059 1.362131 0.075 Uiso 1 1 calc GR . . . .
C29 C 1.1149(4) 0.17605(12) 1.0940(4) 0.0486(9) Uani 1 1 d . . . . .
H29A H 1.093183 0.154894 1.023108 0.073 Uiso 1 1 calc GR . . . .
H29B H 1.207533 0.168457 1.180417 0.073 Uiso 1 1 calc GR . . . .
H29C H 1.142336 0.200485 1.055382 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.4712(4) 0.09217(11) 0.6800(4) 0.0416(8) Uani 1 1 d . . . . .
H30A H 0.450080 0.079037 0.758069 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.437538 0.074719 0.596716 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.408069 0.116858 0.655560 0.062 Uiso 1 1 calc GR . . . .


_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
U1 O2 2.103(2) . ?
U1 C1 2.760(3) . ?
U1 C3 2.762(3) . ?
U1 C4 2.733(3) . ?
U1 C5 2.728(3) . ?
U1 C11 2.680(5) . ?
U1 C12 2.730(8) . ?
U1 C13 2.773(5) . ?
U1 C14 2.734(5) . ?
U1 C14' 2.731(10) . ?
U1 C15 2.715(5) . ?
U1 C30 2.474(3) . ?
O2 C21 1.372(4) . ?
C1 C2 1.417(5) . ?
C1 C5 1.413(5) . ?
C1 C6 1.501(5) . ?
C2 C3 1.409(5) . ?
C2 C7 1.503(5) . ?
C3 C4 1.422(5) . ?
C3 C8 1.506(5) . ?
C4 C5 1.411(4) . ?
C4 C9 1.498(5) . ?
C5 C10 1.509(5) . ?
C11 C12 1.417(13) . ?
C11 C15 1.425(10) . ?
C11 C16 1.501(8) . ?
C11' C12' 1.398(15) . ?
C11' C15' 1.403(13) . ?
C11' C16' 1.513(14) . ?
C12 C13 1.441(12) . ?
C12 C17 1.486(12) . ?
C12' C13' 1.41(2) . ?
C12' C17' 1.56(2) . ?
C13 C14 1.407(10) . ?
C13 C18 1.518(8) . ?
C13' C14' 1.405(16) . ?
C13' C18' 1.493(19) . ?
C14 C15 1.414(8) . ?
C14 C19 1.518(9) . ?
C14' C15' 1.365(15) . ?
C14' C19' 1.518(17) . ?
C15 C20 1.479(9) . ?
C15' C20' 1.544(16) . ?
C21 C22 1.399(4) . ?
C21 C26 1.400(4) . ?
C22 C23 1.386(5) . ?
C22 C27 1.501(5) . ?
C23 C24 1.386(5) . ?
C24 C25 1.381(5) . ?
C24 C28 1.510(5) . ?
C25 C26 1.398(4) . ?
C26 C29 1.505(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
O2 U1 C1 94.81(10) . . ?
O2 U1 C3 127.78(9) . . ?
O2 U1 C4 99.10(9) . . ?
O2 U1 C5 80.27(9) . . ?
O2 U1 C11 108.5(2) . . ?
O2 U1 C12 131.4(2) . . ?
O2 U1 C13 113.7(2) . . ?
O2 U1 C14 85.26(15) . . ?
O2 U1 C14' 83.0(2) . . ?
O2 U1 C15 81.31(15) . . ?
O2 U1 C30 98.47(11) . . ?
C1 U1 C3 48.99(10) . . ?
C1 U1 C13 141.84(18) . . ?
C3 U1 C13 117.2(2) . . ?
C4 U1 C1 49.32(9) . . ?
C4 U1 C3 29.98(10) . . ?
C4 U1 C13 139.98(18) . . ?
C4 U1 C14 147.92(16) . . ?
C5 U1 C1 29.84(10) . . ?
C5 U1 C3 49.21(10) . . ?
C5 U1 C4 29.94(9) . . ?
C5 U1 C12 138.9(2) . . ?
C5 U1 C13 166.1(2) . . ?
C5 U1 C14 163.16(17) . . ?
C5 U1 C14' 149.0(3) . . ?
C11 U1 C1 144.76(18) . . ?
C11 U1 C3 95.90(19) . . ?
C11 U1 C4 99.83(15) . . ?
C11 U1 C5 128.06(14) . . ?
C11 U1 C12 30.3(3) . . ?
C11 U1 C13 49.33(18) . . ?
C11 U1 C14 49.46(19) . . ?
C11 U1 C15 30.6(2) . . ?
C12 U1 C1 133.7(2) . . ?
C12 U1 C3 91.5(2) . . ?
C12 U1 C4 109.9(2) . . ?
C12 U1 C13 30.3(3) . . ?
C12 U1 C14 50.0(2) . . ?
C14 U1 C1 162.56(16) . . ?
C14 U1 C3 141.19(15) . . ?
C14 U1 C13 29.6(2) . . ?
C14' U1 C1 177.8(2) . . ?
C14' U1 C3 132.6(3) . . ?
C14' U1 C4 130.9(3) . . ?
C15 U1 C1 166.97(18) . . ?
C15 U1 C3 124.73(19) . . ?
C15 U1 C4 118.77(19) . . ?
C15 U1 C5 137.32(17) . . ?
C15 U1 C12 50.8(3) . . ?
C15 U1 C13 49.7(2) . . ?
C15 U1 C14 30.07(17) . . ?
C30 U1 C1 78.30(10) . . ?
C30 U1 C3 106.56(11) . . ?
C30 U1 C4 125.68(10) . . ?
C30 U1 C5 106.10(10) . . ?
C30 U1 C11 122.03(17) . . ?
C30 U1 C12 95.2(2) . . ?
C30 U1 C13 73.02(15) . . ?
C30 U1 C14 84.43(17) . . ?
C30 U1 C14' 102.0(3) . . ?
C30 U1 C15 114.50(19) . . ?
C21 O2 U1 177.59(19) . . ?
C2 C1 U1 75.65(18) . . ?
C2 C1 C6 127.2(4) . . ?
C5 C1 U1 73.83(17) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6 124.7(4) . . ?
C6 C1 U1 122.1(2) . . ?
C1 C2 U1 74.67(18) . . ?
C1 C2 C7 126.3(4) . . ?
C3 C2 U1 74.82(18) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 C7 125.3(4) . . ?
C7 C2 U1 120.8(2) . . ?
C2 C3 U1 75.68(19) . . ?
C2 C3 C4 108.0(3) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 U1 73.87(18) . . ?
C4 C3 C8 125.0(4) . . ?
C8 C3 U1 126.8(2) . . ?
C3 C4 U1 76.15(18) . . ?
C3 C4 C9 126.2(3) . . ?
C5 C4 U1 74.86(17) . . ?
C5 C4 C3 107.6(3) . . ?
C5 C4 C9 125.9(3) . . ?
C9 C4 U1 119.8(2) . . ?
C1 C5 U1 76.33(18) . . ?
C1 C5 C10 125.1(3) . . ?
C4 C5 U1 75.19(17) . . ?
C4 C5 C1 108.5(3) . . ?
C4 C5 C10 126.2(3) . . ?
C10 C5 U1 119.3(2) . . ?
C12 C11 U1 76.8(4) . . ?
C12 C11 C15 110.5(6) . . ?
C12 C11 C16 124.9(9) . . ?
C15 C11 U1 76.0(3) . . ?
C15 C11 C16 124.4(9) . . ?
C16 C11 U1 118.1(4) . . ?
C12' C11' U1 74.1(8) . . ?
C12' C11' C15' 104.6(11) . . ?
C12' C11' C16' 128.4(12) . . ?
C15' C11' U1 73.7(6) . . ?
C15' C11' C16' 126.2(11) . . ?
C16' C11' U1 124.7(6) . . ?
C11 C12 U1 72.9(4) . . ?
C11 C12 C13 105.7(8) . . ?
C11 C12 C17 128.0(9) . . ?
C13 C12 U1 76.5(4) . . ?
C13 C12 C17 125.9(10) . . ?
C17 C12 U1 121.6(6) . . ?
C11' C12' U1 77.0(8) . . ?
C11' C12' C13' 111.6(13) . . ?
C11' C12' C17' 120.9(14) . . ?
C13' C12' U1 75.3(9) . . ?
C13' C12' C17' 127.3(13) . . ?
C17' C12' U1 119.8(10) . . ?
C12 C13 U1 73.2(4) . . ?
C12 C13 C18 125.2(9) . . ?
C14 C13 U1 73.7(3) . . ?
C14 C13 C12 108.3(6) . . ?
C14 C13 C18 126.3(7) . . ?
C18 C13 U1 123.9(4) . . ?
C12' C13' U1 75.3(9) . . ?
C12' C13' C18' 121.8(14) . . ?
C14' C13' U1 72.9(7) . . ?
C14' C13' C12' 103.8(11) . . ?
C14' C13' C18' 133.9(14) . . ?
C18' C13' U1 121.9(9) . . ?
C13 C14 U1 76.7(3) . . ?
C13 C14 C15 109.6(5) . . ?
C13 C14 C19 125.1(7) . . ?
C15 C14 U1 74.2(3) . . ?
C15 C14 C19 125.2(7) . . ?
C19 C14 U1 118.0(4) . . ?
C13' C14' U1 77.6(7) . . ?
C13' C14' C19' 120.0(13) . . ?
C15' C14' U1 77.7(6) . . ?
C15' C14' C13' 110.2(10) . . ?
C15' C14' C19' 129.3(13) . . ?
C19' C14' U1 118.2(8) . . ?
C11 C15 U1 73.3(3) . . ?
C11 C15 C20 129.8(8) . . ?
C14 C15 U1 75.7(3) . . ?
C14 C15 C11 105.9(5) . . ?
C14 C15 C20 124.0(8) . . ?
C20 C15 U1 120.2(4) . . ?
C11' C15' U1 77.3(6) . . ?
C11' C15' C20' 122.0(12) . . ?
C14' C15' U1 73.6(6) . . ?
C14' C15' C11' 109.7(10) . . ?
C14' C15' C20' 128.1(12) . . ?
C20' C15' U1 120.0(7) . . ?
O2 C21 C22 118.3(3) . . ?
O2 C21 C26 120.6(3) . . ?
C22 C21 C26 121.1(3) . . ?
C21 C22 C27 119.8(3) . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C27 121.7(3) . . ?
C24 C23 C22 122.0(3) . . ?
C23 C24 C28 121.1(3) . . ?
C25 C24 C23 118.3(3) . . ?
C25 C24 C28 120.6(3) . . ?
C24 C25 C26 122.2(3) . . ?
C21 C26 C29 121.8(3) . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C29 120.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2264163'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H59 Al O U'
_chemical_formula_sum            'C39 H59 Al O U'
_chemical_formula_weight         808.87

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6070(4)
_cell_length_b                   11.8205(5)
_cell_length_c                   16.2324(6)
_cell_angle_alpha                96.772(2)
_cell_angle_beta                 97.569(2)
_cell_angle_gamma                99.253(2)
_cell_volume                     1785.19(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      31.98

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.599
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6298
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94477
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.174
_diffrn_reflns_theta_max         32.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13183
_reflns_number_gt                11568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_cell_refinement       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²+2.1824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13183
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0529
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
U1 U 0.31403(2) 0.27586(2) 0.21266(2) 0.01605(2) Uani 1 1 d . . . . .
Al1 Al 0.29046(7) 0.51555(6) 0.26282(4) 0.02024(13) Uani 1 1 d . . . . .
H1 H 0.172(3) 0.406(2) 0.2587(17) 0.024 Uiso 1 1 d . U . . .
H2 H 0.326(3) 0.454(2) 0.1812(17) 0.024 Uiso 1 1 d . U . . .
H3 H 0.389(3) 0.438(2) 0.3065(17) 0.024 Uiso 1 1 d . U . . .
O1 O 0.27336(17) 0.19902(14) 0.32287(10) 0.0233(3) Uani 1 1 d . . . . .
C21 C 0.2425(2) 0.1586(2) 0.39398(15) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.0681(3) 0.2751(2) 0.10238(17) 0.0296(5) Uani 1 1 d . . . . .
C4 C 0.5453(2) 0.2366(2) 0.12985(14) 0.0223(4) Uani 1 1 d . . . . .
C15 C 0.1669(2) 0.1142(2) 0.07394(15) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.5838(2) 0.2358(2) 0.27181(14) 0.0214(4) Uani 1 1 d . . . . .
C3 C 0.5845(2) 0.3527(2) 0.16936(16) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.0901(3) 0.0990(2) 0.14126(16) 0.0269(5) Uani 1 1 d . . . . .
C11 C 0.1556(3) 0.2249(2) 0.05076(15) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.0285(2) 0.1983(2) 0.15883(16) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.6090(2) 0.3519(2) 0.25707(15) 0.0228(4) Uani 1 1 d . . . . .
C22 C 0.1875(3) 0.2283(2) 0.45332(15) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.2674(3) 0.6871(2) 0.21962(16) 0.0291(5) Uani 1 1 d . . . . .
C26 C 0.2656(3) 0.0480(2) 0.41014(16) 0.0253(5) Uani 1 1 d . . . . .
C5 C 0.5437(2) 0.16380(19) 0.19331(14) 0.0213(4) Uani 1 1 d . . . . .
C33 C 0.3715(3) 0.6769(2) 0.35417(16) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.2210(3) 0.6513(2) 0.35045(15) 0.0249(5) Uani 1 1 d . . . . .
C34 C 0.4005(3) 0.6985(2) 0.27317(17) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.6142(3) 0.1975(3) 0.35615(17) 0.0355(6) Uani 1 1 d . . . . .
H6A H 0.550888 0.226467 0.393043 0.053 Uiso 1 1 calc R U . . .
H6B H 0.713761 0.228202 0.380781 0.053 Uiso 1 1 calc R U . . .
H6C H 0.597750 0.112681 0.349732 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1756(3) 0.0772(2) 0.54340(16) 0.0296(5) Uani 1 1 d . . . . .
C31 C 0.1570(3) 0.6581(2) 0.26730(16) 0.0262(5) Uani 1 1 d . . . . .
C25 C 0.2319(3) 0.0107(2) 0.48456(17) 0.0299(5) Uani 1 1 d . . . . .
H25 H 0.248308 -0.063684 0.495439 0.036 Uiso 1 1 calc R U . . .
C27 C 0.1689(3) 0.3487(2) 0.44015(18) 0.0348(6) Uani 1 1 d . . . . .
H27A H 0.260118 0.393021 0.431834 0.052 Uiso 1 1 calc R U . . .
H27B H 0.137006 0.386552 0.489519 0.052 Uiso 1 1 calc R U . . .
H27C H 0.097472 0.345335 0.390480 0.052 Uiso 1 1 calc R U . . .
C16 C 0.2086(4) 0.2754(3) -0.02238(19) 0.0474(8) Uani 1 1 d . . . . .
H16A H 0.273566 0.349164 -0.002089 0.071 Uiso 1 1 calc R U . . .
H16B H 0.127450 0.288623 -0.061094 0.071 Uiso 1 1 calc R U . . .
H16C H 0.259456 0.221550 -0.051687 0.071 Uiso 1 1 calc R U . . .
C23 C 0.1549(3) 0.1860(2) 0.52614(16) 0.0280(5) Uani 1 1 d . . . . .
H23 H 0.117013 0.233464 0.565692 0.034 Uiso 1 1 calc R U . . .
C20 C 0.2180(3) 0.0173(3) 0.02445(19) 0.0392(7) Uani 1 1 d . . . . .
H20A H 0.267488 0.047598 -0.019585 0.059 Uiso 1 1 calc R U . . .
H20B H 0.136013 -0.042609 -0.001283 0.059 Uiso 1 1 calc R U . . .
H20C H 0.283633 -0.016068 0.061963 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5331(3) 0.0342(2) 0.17935(18) 0.0319(6) Uani 1 1 d . . . . .
H10A H 0.436003 -0.003113 0.183380 0.048 Uiso 1 1 calc R U . . .
H10B H 0.600984 0.011460 0.222098 0.048 Uiso 1 1 calc R U . . .
H10C H 0.555544 0.010100 0.123478 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6174(3) 0.4555(2) 0.1238(2) 0.0375(6) Uani 1 1 d . . . . .
H8A H 0.542869 0.450191 0.075326 0.056 Uiso 1 1 calc R U . . .
H8B H 0.709936 0.456042 0.104454 0.056 Uiso 1 1 calc R U . . .
H8C H 0.620817 0.526986 0.161851 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6790(3) 0.4521(2) 0.32374(19) 0.0377(6) Uani 1 1 d . . . . .
H7A H 0.666779 0.525107 0.303095 0.057 Uiso 1 1 calc R U . . .
H7B H 0.780977 0.450093 0.336967 0.057 Uiso 1 1 calc R U . . .
H7C H 0.634617 0.446311 0.374459 0.057 Uiso 1 1 calc R U . . .
C9 C 0.5480(3) 0.1992(3) 0.03858(16) 0.0359(6) Uani 1 1 d . . . . .
H9A H 0.496609 0.119379 0.022312 0.054 Uiso 1 1 calc R U . . .
H9B H 0.647178 0.203326 0.028912 0.054 Uiso 1 1 calc R U . . .
H9C H 0.502098 0.250372 0.004901 0.054 Uiso 1 1 calc R U . . .
C28 C 0.1353(3) 0.0332(3) 0.62211(18) 0.0395(7) Uani 1 1 d . . . . .
H28A H 0.060779 -0.036037 0.606899 0.059 Uiso 1 1 calc R U . . .
H28B H 0.099623 0.093272 0.655964 0.059 Uiso 1 1 calc R U . . .
H28C H 0.219410 0.013637 0.654608 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0088(4) 0.3835(3) 0.0901(2) 0.0502(9) Uani 1 1 d . . . . .
H17A H -0.017279 0.416260 0.143074 0.075 Uiso 1 1 calc R U . . .
H17B H -0.076052 0.364617 0.046894 0.075 Uiso 1 1 calc R U . . .
H17C H 0.081056 0.440101 0.072471 0.075 Uiso 1 1 calc R U . . .
C38 C 0.4804(3) 0.6824(3) 0.43014(19) 0.0406(7) Uani 1 1 d . . . . .
H38A H 0.441369 0.630800 0.467785 0.061 Uiso 1 1 calc R U . . .
H38B H 0.504844 0.761961 0.459448 0.061 Uiso 1 1 calc R U . . .
H38C H 0.566279 0.657979 0.412931 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0600(4) -0.0110(3) 0.1794(2) 0.0470(8) Uani 1 1 d . . . . .
H19A H 0.137185 -0.054992 0.173485 0.070 Uiso 1 1 calc R U . . .
H19B H -0.030596 -0.057739 0.150344 0.070 Uiso 1 1 calc R U . . .
H19C H 0.053782 0.008213 0.239009 0.070 Uiso 1 1 calc R U . . .
C37 C 0.1425(3) 0.6310(2) 0.42261(18) 0.0356(6) Uani 1 1 d . . . . .
H37A H 0.054231 0.574849 0.402744 0.053 Uiso 1 1 calc R U . . .
H37B H 0.119192 0.704214 0.447086 0.053 Uiso 1 1 calc R U . . .
H37C H 0.202607 0.600812 0.465275 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0009(3) 0.6434(3) 0.2391(2) 0.0422(7) Uani 1 1 d . . . . .
H36A H -0.036316 0.710899 0.263695 0.063 Uiso 1 1 calc R U . . .
H36B H -0.049200 0.573380 0.257433 0.063 Uiso 1 1 calc R U . . .
H36C H -0.020096 0.636293 0.177715 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3237(3) -0.0312(2) 0.34938(19) 0.0374(6) Uani 1 1 d . . . . .
H29A H 0.339235 0.006001 0.299709 0.056 Uiso 1 1 calc R U . . .
H29B H 0.255255 -0.103895 0.332508 0.056 Uiso 1 1 calc R U . . .
H29C H 0.414370 -0.047442 0.376296 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2506(4) 0.7029(3) 0.12871(19) 0.0453(8) Uani 1 1 d . . . . .
H40A H 0.287702 0.641936 0.096663 0.068 Uiso 1 1 calc R U . . .
H40B H 0.303830 0.778786 0.122814 0.068 Uiso 1 1 calc R U . . .
H40C H 0.149320 0.698403 0.107263 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5451(3) 0.7369(2) 0.2501(2) 0.0471(8) Uani 1 1 d . . . . .
H39A H 0.616381 0.704294 0.284352 0.071 Uiso 1 1 calc R U . . .
H39B H 0.569317 0.821631 0.260451 0.071 Uiso 1 1 calc R U . . .
H39C H 0.544241 0.709877 0.190602 0.071 Uiso 1 1 calc R U . . .
C18 C -0.0736(3) 0.2108(3) 0.2209(2) 0.0507(9) Uani 1 1 d . . . . .
H18A H -0.038025 0.182884 0.272768 0.076 Uiso 1 1 calc R U . . .
H18B H -0.167694 0.165242 0.196978 0.076 Uiso 1 1 calc R U . . .
H18C H -0.081366 0.292539 0.233383 0.076 Uiso 1 1 calc R 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
U1 O1 2.1519(16) . ?
U1 C13 2.739(2) . ?
U1 C12 2.768(2) . ?
U1 C14 2.769(2) . ?
U1 C1 2.776(2) . ?
U1 C5 2.783(2) . ?
U1 C2 2.801(2) . ?
U1 C11 2.804(2) . ?
U1 C4 2.816(2) . ?
U1 C3 2.818(2) . ?
U1 C15 2.828(2) . ?
U1 H1 2.33(3) . ?
U1 H2 2.22(3) . ?
U1 H3 2.25(3) . ?
Al1 C34 2.226(2) . ?
Al1 C33 2.234(2) . ?
Al1 C35 2.256(2) . ?
Al1 C32 2.259(2) . ?
Al1 C31 2.276(2) . ?
Al1 H1 1.57(3) . ?
Al1 H2 1.54(3) . ?
Al1 H3 1.59(3) . ?
O1 C21 1.351(3) . ?
C21 C22 1.405(3) . ?
C21 C26 1.409(3) . ?
C12 C13 1.409(4) . ?
C12 C11 1.410(4) . ?
C12 C17 1.508(4) . ?
C4 C3 1.414(3) . ?
C4 C5 1.418(3) . ?
C4 C9 1.500(3) . ?
C15 C14 1.409(4) . ?
C15 C11 1.420(4) . ?
C15 C20 1.505(3) . ?
C1 C2 1.409(3) . ?
C1 C5 1.416(3) . ?
C1 C6 1.499(3) . ?
C3 C2 1.414(3) . ?
C3 C8 1.508(3) . ?
C14 C13 1.414(4) . ?
C14 C19 1.508(4) . ?
C11 C16 1.502(4) . ?
C13 C18 1.507(4) . ?
C2 C7 1.509(3) . ?
C22 C23 1.390(3) . ?
C22 C27 1.499(3) . ?
C35 C31 1.415(4) . ?
C35 C34 1.426(4) . ?
C35 C40 1.500(4) . ?
C26 C25 1.393(4) . ?
C26 C29 1.502(4) . ?
C5 C10 1.506(3) . ?
C33 C32 1.420(3) . ?
C33 C34 1.423(4) . ?
C33 C38 1.496(4) . ?
C32 C31 1.424(3) . ?
C32 C37 1.496(4) . ?
C34 C39 1.501(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C24 C25 1.385(4) . ?
C24 C23 1.387(4) . ?
C24 C28 1.509(4) . ?
C31 C36 1.501(4) . ?
C25 H25 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 H23 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 U1 C13 84.31(7) . . ?
O1 U1 C12 113.15(7) . . ?
C13 U1 C12 29.64(8) . . ?
O1 U1 C14 80.49(7) . . ?
C13 U1 C14 29.75(7) . . ?
C12 U1 C14 48.60(8) . . ?
O1 U1 C1 79.14(6) . . ?
C13 U1 C1 150.85(8) . . ?
C12 U1 C1 159.58(7) . . ?
C14 U1 C1 122.68(7) . . ?
O1 U1 C5 92.61(6) . . ?
C13 U1 C5 129.55(7) . . ?
C12 U1 C5 130.42(7) . . ?
C14 U1 C5 100.01(7) . . ?
C1 U1 C5 29.52(6) . . ?
O1 U1 C2 98.65(7) . . ?
C13 U1 C2 176.33(7) . . ?
C12 U1 C2 147.85(8) . . ?
C14 U1 C2 148.44(7) . . ?
C1 U1 C2 29.25(7) . . ?
C5 U1 C2 48.42(7) . . ?
O1 U1 C11 128.42(7) . . ?
C13 U1 C11 48.76(8) . . ?
C12 U1 C11 29.32(8) . . ?
C14 U1 C11 48.42(8) . . ?
C1 U1 C11 130.30(7) . . ?
C5 U1 C11 101.65(7) . . ?
C2 U1 C11 127.66(7) . . ?
O1 U1 C4 121.81(6) . . ?
C13 U1 C4 128.45(7) . . ?
C12 U1 C4 112.68(8) . . ?
C14 U1 C4 105.63(7) . . ?
C1 U1 C4 48.26(7) . . ?
C5 U1 C4 29.33(7) . . ?
C2 U1 C4 48.06(7) . . ?
C11 U1 C4 84.24(7) . . ?
O1 U1 C3 126.14(7) . . ?
C13 U1 C3 147.36(8) . . ?
C12 U1 C3 120.46(8) . . ?
C14 U1 C3 133.15(7) . . ?
C1 U1 C3 48.19(7) . . ?
C5 U1 C3 48.31(7) . . ?
C2 U1 C3 29.14(7) . . ?
C11 U1 C3 98.66(7) . . ?
C4 U1 C3 29.08(7) . . ?
O1 U1 C15 106.09(7) . . ?
C13 U1 C15 48.53(7) . . ?
C12 U1 C15 48.18(7) . . ?
C14 U1 C15 29.14(7) . . ?
C1 U1 C15 113.99(7) . . ?
C5 U1 C15 85.11(7) . . ?
C2 U1 C15 128.16(7) . . ?
C11 U1 C15 29.21(7) . . ?
C4 U1 C15 80.36(7) . . ?
C3 U1 C15 105.26(7) . . ?
O1 U1 H1 84.5(7) . . ?
C13 U1 H1 67.0(6) . . ?
C12 U1 H1 65.5(6) . . ?
C14 U1 H1 96.1(7) . . ?
C1 U1 H1 133.9(7) . . ?
C5 U1 H1 162.9(7) . . ?
C2 U1 H1 115.3(7) . . ?
C11 U1 H1 93.2(6) . . ?
C4 U1 H1 147.9(7) . . ?
C3 U1 H1 121.5(7) . . ?
C15 U1 H1 111.9(6) . . ?
O1 U1 H2 133.4(7) . . ?
C13 U1 H2 98.1(7) . . ?
C12 U1 H2 73.5(7) . . ?
C14 U1 H2 122.0(7) . . ?
C1 U1 H2 110.7(7) . . ?
C5 U1 H2 118.7(7) . . ?
C2 U1 H2 81.5(7) . . ?
C11 U1 H2 80.9(7) . . ?
C4 U1 H2 92.9(7) . . ?
C3 U1 H2 70.5(7) . . ?
C15 U1 H2 110.0(7) . . ?
H1 U1 H2 55.3(9) . . ?
O1 U1 H3 82.9(7) . . ?
C13 U1 H3 120.4(7) . . ?
C12 U1 H3 115.5(7) . . ?
C14 U1 H3 147.1(7) . . ?
C1 U1 H3 81.2(7) . . ?
C5 U1 H3 109.0(7) . . ?
C2 U1 H3 62.3(7) . . ?
C11 U1 H3 134.9(7) . . ?
C4 U1 H3 107.3(7) . . ?
C3 U1 H3 79.2(7) . . ?
C15 U1 H3 163.2(7) . . ?
H1 U1 H3 54.0(9) . . ?
H2 U1 H3 55.7(9) . . ?
C34 Al1 C33 37.21(10) . . ?
C34 Al1 C35 37.09(10) . . ?
C33 Al1 C35 61.74(10) . . ?
C34 Al1 C32 61.67(9) . . ?
C33 Al1 C32 36.85(9) . . ?
C35 Al1 C32 61.24(9) . . ?
C34 Al1 C31 61.36(9) . . ?
C33 Al1 C31 61.34(9) . . ?
C35 Al1 C31 36.37(9) . . ?
C32 Al1 C31 36.61(9) . . ?
C34 Al1 H1 162.1(10) . . ?
C33 Al1 H1 134.9(10) . . ?
C35 Al1 H1 128.5(10) . . ?
C32 Al1 H1 103.5(10) . . ?
C31 Al1 H1 100.8(10) . . ?
C34 Al1 H2 105.2(10) . . ?
C33 Al1 H2 139.2(10) . . ?
C35 Al1 H2 98.3(10) . . ?
C32 Al1 H2 159.1(10) . . ?
C31 Al1 H2 123.8(10) . . ?
H1 Al1 H2 85.8(14) . . ?
C34 Al1 H3 112.1(10) . . ?
C33 Al1 H3 96.5(10) . . ?
C35 Al1 H3 148.7(10) . . ?
C32 Al1 H3 115.6(10) . . ?
C31 Al1 H3 152.2(10) . . ?
H1 Al1 H3 82.7(13) . . ?
H2 Al1 H3 83.8(14) . . ?
C21 O1 U1 175.09(15) . . ?
O1 C21 C22 119.5(2) . . ?
O1 C21 C26 121.2(2) . . ?
C22 C21 C26 119.3(2) . . ?
C13 C12 C11 108.6(2) . . ?
C13 C12 C17 125.5(3) . . ?
C11 C12 C17 125.3(3) . . ?
C13 C12 U1 74.04(13) . . ?
C11 C12 U1 76.78(14) . . ?
C17 C12 U1 122.65(17) . . ?
C3 C4 C5 108.1(2) . . ?
C3 C4 C9 123.8(2) . . ?
C5 C4 C9 125.9(2) . . ?
C3 C4 U1 75.53(13) . . ?
C5 C4 U1 74.04(12) . . ?
C9 C4 U1 129.76(16) . . ?
C14 C15 C11 107.8(2) . . ?
C14 C15 C20 123.6(2) . . ?
C11 C15 C20 127.0(2) . . ?
C14 C15 U1 73.08(13) . . ?
C11 C15 U1 74.46(13) . . ?
C20 C15 U1 129.47(16) . . ?
C2 C1 C5 108.3(2) . . ?
C2 C1 C6 124.4(2) . . ?
C5 C1 C6 126.8(2) . . ?
C2 C1 U1 76.35(13) . . ?
C5 C1 U1 75.51(12) . . ?
C6 C1 U1 120.63(15) . . ?
C2 C3 C4 108.0(2) . . ?
C2 C3 C8 126.8(2) . . ?
C4 C3 C8 124.5(2) . . ?
C2 C3 U1 74.76(13) . . ?
C4 C3 U1 75.39(13) . . ?
C8 C3 U1 123.65(16) . . ?
C15 C14 C13 108.4(2) . . ?
C15 C14 C19 125.8(2) . . ?
C13 C14 C19 125.2(3) . . ?
C15 C14 U1 77.78(13) . . ?
C13 C14 U1 73.96(13) . . ?
C19 C14 U1 121.53(17) . . ?
C12 C11 C15 107.6(2) . . ?
C12 C11 C16 124.5(3) . . ?
C15 C11 C16 127.4(3) . . ?
C12 C11 U1 73.90(14) . . ?
C15 C11 U1 76.34(13) . . ?
C16 C11 U1 121.81(18) . . ?
C12 C13 C14 107.6(2) . . ?
C12 C13 C18 127.4(3) . . ?
C14 C13 C18 124.7(3) . . ?
C12 C13 U1 76.31(13) . . ?
C14 C13 U1 76.29(13) . . ?
C18 C13 U1 118.50(17) . . ?
C1 C2 C3 108.1(2) . . ?
C1 C2 C7 123.7(2) . . ?
C3 C2 C7 127.1(2) . . ?
C1 C2 U1 74.40(12) . . ?
C3 C2 U1 76.10(13) . . ?
C7 C2 U1 125.09(15) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 C27 120.1(2) . . ?
C21 C22 C27 120.6(2) . . ?
C31 C35 C34 108.0(2) . . ?
C31 C35 C40 127.0(3) . . ?
C34 C35 C40 125.0(3) . . ?
C31 C35 Al1 72.57(14) . . ?
C34 C35 Al1 70.29(14) . . ?
C40 C35 Al1 122.52(18) . . ?
C25 C26 C21 118.8(2) . . ?
C25 C26 C29 119.1(2) . . ?
C21 C26 C29 122.2(2) . . ?
C1 C5 C4 107.6(2) . . ?
C1 C5 C10 125.6(2) . . ?
C4 C5 C10 125.6(2) . . ?
C1 C5 U1 74.97(12) . . ?
C4 C5 U1 76.64(12) . . ?
C10 C5 U1 124.38(16) . . ?
C32 C33 C34 107.9(2) . . ?
C32 C33 C38 126.1(3) . . ?
C34 C33 C38 126.0(2) . . ?
C32 C33 Al1 72.50(13) . . ?
C34 C33 Al1 71.06(14) . . ?
C38 C33 Al1 122.94(18) . . ?
C33 C32 C31 108.0(2) . . ?
C33 C32 C37 126.2(2) . . ?
C31 C32 C37 125.6(2) . . ?
C33 C32 Al1 70.65(13) . . ?
C31 C32 Al1 72.36(13) . . ?
C37 C32 Al1 126.64(17) . . ?
C33 C34 C35 108.0(2) . . ?
C33 C34 C39 125.9(3) . . ?
C35 C34 C39 125.9(3) . . ?
C33 C34 Al1 71.73(14) . . ?
C35 C34 Al1 72.63(14) . . ?
C39 C34 Al1 125.41(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C25 C24 C23 117.1(2) . . ?
C25 C24 C28 121.9(2) . . ?
C23 C24 C28 121.0(3) . . ?
C35 C31 C32 108.2(2) . . ?
C35 C31 C36 127.3(2) . . ?
C32 C31 C36 124.4(2) . . ?
C35 C31 Al1 71.06(14) . . ?
C32 C31 Al1 71.03(13) . . ?
C36 C31 Al1 126.29(18) . . ?
C24 C25 C26 122.9(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         2.180
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.123


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2264165'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2021-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H41 I O U'
_chemical_formula_sum            'C29 H41 I O U'
_chemical_formula_weight         770.55
_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'
O O 0.0106 0.0060 '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'
U U -9.6767 9.6646 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0045(14)
_cell_length_b                   18.413(3)
_cell_length_c                   15.158(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.813(2)
_cell_angle_gamma                90
_cell_volume                     2782.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.606
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    6.961
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            116608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.634
_diffrn_reflns_theta_min         1.744
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8255
_reflns_number_total             9307
_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       'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_computing_data_collection       'Bruker Apex3 V.2016.9-0'
_computing_data_reduction        'Bruker Apex3 V.2016.9-0/SAINT V8.37A'
_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)'
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+9.5209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C23(H23)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C),
 C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C10(H10A,H10B,H10C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C20(H20A,
 H20B,H20C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.21175(2) 0.66831(2) 0.30300(2) 0.01702(3) Uani 1 1 d . . . . .
I1 I 0.25522(3) 0.65063(2) 0.50173(2) 0.03019(5) Uani 1 1 d . . . . .
O1 O 0.3790(2) 0.61272(13) 0.26655(16) 0.0239(5) Uani 1 1 d . . . . .
C5 C 0.3623(3) 0.78878(18) 0.3291(2) 0.0238(6) Uani 1 1 d . . . . .
C11 C 0.0356(3) 0.59834(18) 0.1857(2) 0.0248(6) Uani 1 1 d . . . . .
C2 C 0.2207(4) 0.79297(18) 0.2039(2) 0.0282(7) Uani 1 1 d . . . . .
C15 C -0.0466(3) 0.63777(18) 0.2404(2) 0.0257(6) Uani 1 1 d . . . . .
C26 C 0.5717(3) 0.54120(18) 0.3025(2) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.5018(3) 0.56926(19) 0.1492(2) 0.0252(6) Uani 1 1 d . . . . .
C21 C 0.4840(3) 0.57482(17) 0.2391(2) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.2354(4) 0.80981(19) 0.3534(3) 0.0281(7) Uani 1 1 d . . . . .
C12 C 0.0998(3) 0.54278(17) 0.2374(2) 0.0243(6) Uani 1 1 d . . . . .
C24 C 0.6987(3) 0.49475(19) 0.1856(3) 0.0286(7) Uani 1 1 d . . . . .
C13 C 0.0594(3) 0.54810(18) 0.3235(2) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.6784(3) 0.50164(19) 0.2737(3) 0.0282(7) Uani 1 1 d . . . . .
H25 H 0.739095 0.478631 0.316482 0.034 Uiso 1 1 calc R . . . .
C14 C -0.0311(3) 0.60711(19) 0.3255(2) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.3541(3) 0.77968(17) 0.2365(2) 0.0241(6) Uani 1 1 d . . . . .
C23 C 0.6104(4) 0.5287(2) 0.1246(3) 0.0294(7) Uani 1 1 d . . . . .
H23 H 0.623798 0.524429 0.063552 0.035 Uiso 1 1 calc R . . . .
C3 C 0.1478(4) 0.81186(19) 0.2765(3) 0.0316(8) Uani 1 1 d . . . . .
C19 C -0.1059(4) 0.6303(3) 0.4024(3) 0.0396(9) Uani 1 1 d . . . . .
H19A H -0.060201 0.611492 0.457412 0.059 Uiso 1 1 calc GR . . . .
H19B H -0.197536 0.611091 0.395146 0.059 Uiso 1 1 calc GR . . . .
H19C H -0.108904 0.683446 0.404907 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.4709(4) 0.7684(2) 0.1834(3) 0.0385(9) Uani 1 1 d . . . . .
H6A H 0.515858 0.722823 0.201176 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.533963 0.808893 0.193597 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.439763 0.766225 0.120398 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.1841(4) 0.4826(2) 0.2059(3) 0.0389(9) Uani 1 1 d . . . . .
H17A H 0.213584 0.495176 0.147783 0.058 Uiso 1 1 calc GR . . . .
H17B H 0.131346 0.437767 0.201175 0.058 Uiso 1 1 calc GR . . . .
H17C H 0.262703 0.475554 0.248147 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.2025(5) 0.8377(2) 0.4420(3) 0.0461(11) Uani 1 1 d . . . . .
H9A H 0.118004 0.816038 0.457395 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.193267 0.890633 0.439530 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.274588 0.824531 0.486910 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.0353(5) 0.6064(3) 0.0879(3) 0.0403(9) Uani 1 1 d . . . . .
H16A H 0.036718 0.658084 0.072570 0.060 Uiso 1 1 calc GR . . . .
H16B H -0.045821 0.583900 0.059105 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.114684 0.582497 0.067582 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.5484(4) 0.5457(2) 0.3980(3) 0.0355(8) Uani 1 1 d . . . . .
H29A H 0.552920 0.596612 0.417033 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.617371 0.517642 0.432762 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.459675 0.525974 0.407080 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.4892(4) 0.7818(2) 0.3884(3) 0.0384(9) Uani 1 1 d . . . . .
H10A H 0.468070 0.764026 0.446580 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.532938 0.829283 0.395014 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.549446 0.747365 0.362361 0.058 Uiso 1 1 calc GR . . . .
C27 C 0.4053(4) 0.6021(2) 0.0801(3) 0.0368(9) Uani 1 1 d . . . . .
H27A H 0.351033 0.563726 0.050131 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.454907 0.628111 0.036846 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.346473 0.636206 0.108065 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.8097(4) 0.4476(2) 0.1563(4) 0.0419(10) Uani 1 1 d . . . . .
H28A H 0.880526 0.443086 0.204675 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.846686 0.469651 0.104773 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.773975 0.399356 0.140347 0.063 Uiso 1 1 calc GR . . . .
C18 C 0.0919(5) 0.4939(2) 0.3950(3) 0.0408(9) Uani 1 1 d . . . . .
H18A H 0.183061 0.475525 0.390925 0.061 Uiso 1 1 calc GR . . . .
H18B H 0.028030 0.453541 0.388426 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.085960 0.517067 0.452790 0.061 Uiso 1 1 calc GR . . . .
C7 C 0.1701(6) 0.7972(3) 0.1083(3) 0.0484(12) Uani 1 1 d . . . . .
H7A H 0.217151 0.761323 0.074513 0.073 Uiso 1 1 calc GR . . . .
H7B H 0.186471 0.845971 0.085719 0.073 Uiso 1 1 calc GR . . . .
H7C H 0.073637 0.787024 0.102103 0.073 Uiso 1 1 calc GR . . . .
C20 C -0.1532(4) 0.6906(2) 0.2082(3) 0.0418(10) Uani 1 1 d . . . . .
H20A H -0.173725 0.722527 0.256942 0.063 Uiso 1 1 calc GR . . . .
H20B H -0.234208 0.664058 0.186366 0.063 Uiso 1 1 calc GR . . . .
H20C H -0.121423 0.719806 0.160079 0.063 Uiso 1 1 calc GR . . . .
C8 C 0.0095(5) 0.8439(2) 0.2731(4) 0.0533(14) Uani 1 1 d . . . . .
H8A H -0.035573 0.837116 0.213784 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.015887 0.895889 0.286661 0.080 Uiso 1 1 calc GR . . . .
H8C H -0.042030 0.819604 0.316749 0.080 Uiso 1 1 calc GR . . . .


_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
U1 I1 3.0249(5) . ?
U1 O1 2.075(2) . ?
U1 C5 2.692(3) . ?
U1 C11 2.721(3) . ?
U1 C2 2.749(3) . ?
U1 C15 2.736(3) . ?
U1 C4 2.720(3) . ?
U1 C12 2.720(3) . ?
U1 C13 2.720(3) . ?
U1 C14 2.725(3) . ?
U1 C1 2.736(3) . ?
U1 C3 2.741(4) . ?
O1 C21 1.356(4) . ?
C5 C4 1.405(5) . ?
C5 C1 1.408(5) . ?
C5 C10 1.498(5) . ?
C11 C15 1.416(5) . ?
C11 C12 1.411(5) . ?
C11 C16 1.490(5) . ?
C2 C1 1.405(5) . ?
C2 C3 1.414(6) . ?
C2 C7 1.496(6) . ?
C15 C14 1.405(5) . ?
C15 C20 1.495(5) . ?
C26 C21 1.390(5) . ?
C26 C25 1.392(5) . ?
C26 C29 1.488(5) . ?
C22 C21 1.393(5) . ?
C22 C23 1.394(5) . ?
C22 C27 1.492(5) . ?
C4 C3 1.399(6) . ?
C4 C9 1.500(6) . ?
C12 C13 1.402(5) . ?
C12 C17 1.494(5) . ?
C24 C25 1.375(5) . ?
C24 C23 1.374(6) . ?
C24 C28 1.505(5) . ?
C13 C14 1.416(5) . ?
C13 C18 1.489(5) . ?
C25 H25 0.9500 . ?
C14 C19 1.499(5) . ?
C1 C6 1.489(5) . ?
C23 H23 0.9500 . ?
C3 C8 1.501(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 U1 I1 99.22(7) . . ?
O1 U1 C5 89.54(10) . . ?
O1 U1 C11 94.86(10) . . ?
O1 U1 C2 101.68(11) . . ?
O1 U1 C15 124.43(10) . . ?
O1 U1 C4 119.60(10) . . ?
O1 U1 C12 78.46(10) . . ?
O1 U1 C13 95.81(10) . . ?
O1 U1 C14 125.20(10) . . ?
O1 U1 C1 79.37(10) . . ?
O1 U1 C3 128.32(11) . . ?
C5 U1 I1 84.87(7) . . ?
C5 U1 C11 144.10(10) . . ?
C5 U1 C2 49.36(11) . . ?
C5 U1 C15 136.13(10) . . ?
C5 U1 C4 30.09(11) . . ?
C5 U1 C12 164.18(11) . . ?
C5 U1 C13 164.97(11) . . ?
C5 U1 C14 144.69(11) . . ?
C5 U1 C1 30.06(10) . . ?
C5 U1 C3 49.29(11) . . ?
C11 U1 I1 129.13(7) . . ?
C11 U1 C2 95.00(11) . . ?
C11 U1 C15 30.08(11) . . ?
C11 U1 C14 49.51(11) . . ?
C11 U1 C1 116.28(11) . . ?
C11 U1 C3 103.32(11) . . ?
C2 U1 I1 128.72(8) . . ?
C15 U1 I1 112.10(8) . . ?
C15 U1 C2 93.16(11) . . ?
C15 U1 C1 122.13(11) . . ?
C15 U1 C3 86.86(11) . . ?
C4 U1 I1 79.72(8) . . ?
C4 U1 C11 132.35(11) . . ?
C4 U1 C2 49.27(11) . . ?
C4 U1 C15 110.61(11) . . ?
C4 U1 C13 141.61(11) . . ?
C4 U1 C14 114.74(11) . . ?
C4 U1 C1 49.44(10) . . ?
C4 U1 C3 29.68(12) . . ?
C12 U1 I1 107.03(8) . . ?
C12 U1 C11 30.05(10) . . ?
C12 U1 C2 122.76(11) . . ?
C12 U1 C15 49.50(10) . . ?
C12 U1 C4 160.09(11) . . ?
C12 U1 C13 29.87(11) . . ?
C12 U1 C14 49.49(10) . . ?
C12 U1 C1 135.50(11) . . ?
C12 U1 C3 133.00(11) . . ?
C13 U1 I1 80.42(8) . . ?
C13 U1 C11 49.53(11) . . ?
C13 U1 C2 141.83(11) . . ?
C13 U1 C15 49.48(10) . . ?
C13 U1 C14 30.14(10) . . ?
C13 U1 C1 164.97(11) . . ?
C13 U1 C3 132.47(11) . . ?
C14 U1 I1 83.46(8) . . ?
C14 U1 C2 118.93(11) . . ?
C14 U1 C15 29.82(11) . . ?
C14 U1 C1 148.51(11) . . ?
C14 U1 C3 102.56(11) . . ?
C1 U1 I1 114.30(7) . . ?
C1 U1 C2 29.69(11) . . ?
C1 U1 C3 49.14(11) . . ?
C3 U1 I1 105.19(9) . . ?
C3 U1 C2 29.85(12) . . ?
C21 O1 U1 176.9(2) . . ?
C4 C5 U1 76.07(19) . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 C10 127.2(3) . . ?
C1 C5 U1 76.73(19) . . ?
C1 C5 C10 124.3(3) . . ?
C10 C5 U1 116.9(2) . . ?
C15 C11 U1 75.55(19) . . ?
C15 C11 C16 125.4(3) . . ?
C12 C11 U1 74.94(19) . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C16 126.0(3) . . ?
C16 C11 U1 123.4(2) . . ?
C1 C2 U1 74.68(19) . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 C7 125.7(4) . . ?
C3 C2 U1 74.8(2) . . ?
C3 C2 C7 125.9(4) . . ?
C7 C2 U1 123.3(3) . . ?
C11 C15 U1 74.37(19) . . ?
C11 C15 C20 125.2(4) . . ?
C14 C15 U1 74.69(19) . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 C20 125.6(4) . . ?
C20 C15 U1 127.4(2) . . ?
C21 C26 C25 118.2(3) . . ?
C21 C26 C29 120.4(3) . . ?
C25 C26 C29 121.4(3) . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C27 121.9(3) . . ?
C23 C22 C27 120.2(3) . . ?
O1 C21 C26 118.5(3) . . ?
O1 C21 C22 120.3(3) . . ?
C26 C21 C22 121.2(3) . . ?
C5 C4 U1 73.84(19) . . ?
C5 C4 C9 126.9(4) . . ?
C3 C4 U1 76.0(2) . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 C9 124.5(4) . . ?
C9 C4 U1 123.9(3) . . ?
C11 C12 U1 75.01(19) . . ?
C11 C12 C17 127.1(4) . . ?
C13 C12 U1 75.09(19) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 C17 124.3(3) . . ?
C17 C12 U1 121.4(2) . . ?
C25 C24 C28 120.9(4) . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 C28 120.9(4) . . ?
C12 C13 U1 75.04(19) . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 C18 124.6(3) . . ?
C14 C13 U1 75.13(19) . . ?
C14 C13 C18 126.9(4) . . ?
C18 C13 U1 122.6(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(3) . . ?
C24 C25 H25 118.9 . . ?
C15 C14 U1 75.50(19) . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 C19 125.2(4) . . ?
C13 C14 U1 74.73(19) . . ?
C13 C14 C19 126.6(4) . . ?
C19 C14 U1 119.2(2) . . ?
C5 C1 U1 73.20(18) . . ?
C5 C1 C6 124.9(3) . . ?
C2 C1 U1 75.64(19) . . ?
C2 C1 C5 107.7(3) . . ?
C2 C1 C6 126.8(4) . . ?
C6 C1 U1 123.5(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(4) . . ?
C24 C23 H23 118.8 . . ?
C2 C3 U1 75.4(2) . . ?
C2 C3 C8 127.2(4) . . ?
C4 C3 U1 74.3(2) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 C8 123.4(4) . . ?
C8 C3 U1 126.0(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2264166'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT307_8                   
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) U2? Check
RESPONSE: Corresponds to disorder of entire molecule by half
translation.
;
_vrf_PLAT971_8                   
;
PROBLEM: Check Calcd Resid. Dens. 2.03Ang From U1? 2.72 eA-3
RESPONSE: Difference map artifacts are due to disorder of
the heavy atom.
;
_vrf_PLAT972_8                   
;
PROBLEM: Check Calcd Resid. Dens. 0.82Ang From U2 -2.96 eA-3
RESPONSE: Difference map artifacts are due to disorder of
the heavy atom.
;
# end Validation Reply Form
_audit_creation_date             2023-02-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H46 O U'
_chemical_formula_sum            'C31 H46 O U'
_chemical_formula_weight         672.71
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   8.9923(12)
_cell_length_b                   17.002(2)
_cell_length_c                   19.547(3)
_cell_angle_alpha                108.404(4)
_cell_angle_beta                 95.865(4)
_cell_angle_gamma                90.279(4)
_cell_volume                     2818.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    5.779
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.104
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'shutterless omega and phi scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IMuS microfocus Mo tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8251
_reflns_number_total             12370
_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       'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_computing_data_collection       'Bruker Apex4 V.2022.1-1'
_computing_data_reduction        'Bruker Apex4 V.2022.1-1/SAINT V8.40B'
_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)'
_refine_diff_density_max         3.148
_refine_diff_density_min         -3.104
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.045
_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)+67.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1354
_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
2. Others
 Fixed Sof: U1(0.97) U1'(0.03) U2(0.97) U2'(0.03)
3.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C54(H54), C56(H56)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.02022(4) 0.09499(2) 0.26687(2) 0.02113(11) Uani 0.97 1 d . . P A 1
U1' U -0.4255(14) 0.0892(8) 0.2702(7) 0.022(3) Uiso 0.03 1 d . . P B 2
U2 U 0.40188(4) 0.40800(2) 0.73113(2) 0.02152(11) Uani 0.97 1 d . . P C 1
U2' U -0.1521(13) 0.4041(7) 0.7332(7) 0.017(2) Uiso 0.03 1 d . . P D 2
O1 O 0.1783(8) 0.1259(5) 0.2043(4) 0.0288(17) Uani 1 1 d . . . A 1
O2 O 0.5857(8) 0.3747(5) 0.7926(4) 0.0279(17) Uani 1 1 d . . . C 1
C1 C -0.2715(12) 0.0339(8) 0.2316(6) 0.034(3) Uani 1 1 d . . . A 1
C2 C -0.1886(13) -0.0288(7) 0.1862(6) 0.031(3) Uani 1 1 d . . . A 1
C3 C -0.1306(12) 0.0034(7) 0.1363(6) 0.025(2) Uani 1 1 d . . . A 1
C4 C -0.1786(12) 0.0854(7) 0.1490(6) 0.027(2) Uani 1 1 d . . . A 1
C5 C -0.2651(12) 0.1055(7) 0.2090(6) 0.028(2) Uani 1 1 d . . . A 1
C6 C -0.3661(14) 0.0198(9) 0.2877(7) 0.045(3) Uani 1 1 d . . . A 1
H6A H -0.303051 -0.000325 0.322033 0.068 Uiso 1 1 calc GR . . A 1
H6B H -0.446898 -0.021341 0.263039 0.068 Uiso 1 1 calc GR . . A 1
H6C H -0.409081 0.072228 0.313857 0.068 Uiso 1 1 calc GR . . A 1
C7 C -0.1868(14) -0.1195(7) 0.1832(7) 0.039(3) Uani 1 1 d . . . A 1
H7A H -0.085800 -0.139864 0.176476 0.059 Uiso 1 1 calc GR . . A 1
H7B H -0.257295 -0.152583 0.142598 0.059 Uiso 1 1 calc GR . . A 1
H7C H -0.216060 -0.124377 0.228700 0.059 Uiso 1 1 calc GR . . A 1
C8 C -0.0466(14) -0.0440(7) 0.0744(6) 0.036(3) Uani 1 1 d . . . A 1
H8A H 0.031151 -0.007529 0.067513 0.054 Uiso 1 1 calc GR . . A 1
H8B H -0.116084 -0.064172 0.030022 0.054 Uiso 1 1 calc GR . . A 1
H8C H -0.000218 -0.091263 0.085460 0.054 Uiso 1 1 calc GR . . A 1
C9 C -0.1533(13) 0.1389(7) 0.1033(7) 0.036(3) Uani 1 1 d . . . A 1
H9A H -0.179776 0.195873 0.128347 0.053 Uiso 1 1 calc GR . . A 1
H9B H -0.215904 0.117663 0.056723 0.053 Uiso 1 1 calc GR . . A 1
H9C H -0.047787 0.138398 0.094705 0.053 Uiso 1 1 calc GR . . A 1
C10 C -0.3486(12) 0.1835(8) 0.2356(7) 0.039(3) Uani 1 1 d . . . A 1
H10A H -0.420585 0.176140 0.267657 0.059 Uiso 1 1 calc GR . . A 1
H10B H -0.402000 0.195888 0.194104 0.059 Uiso 1 1 calc GR . . A 1
H10C H -0.277791 0.229585 0.262328 0.059 Uiso 1 1 calc GR . . A 1
C11 C 0.0191(13) 0.1303(7) 0.4171(6) 0.031(3) Uani 1 1 d . . . A 1
C12 C -0.0679(13) 0.1919(7) 0.3997(6) 0.028(3) Uani 1 1 d . . . A 1
C13 C 0.0290(13) 0.2443(7) 0.3780(6) 0.028(3) Uani 1 1 d . . . A 1
C14 C 0.1755(13) 0.2134(8) 0.3820(6) 0.035(3) Uani 1 1 d . . . A 1
C15 C 0.1686(13) 0.1432(8) 0.4060(7) 0.035(3) Uani 1 1 d . . . A 1
C16 C -0.0363(18) 0.0691(9) 0.4505(7) 0.054(4) Uani 1 1 d . . . A 1
H16A H -0.127451 0.040105 0.421540 0.081 Uiso 1 1 calc GR . . A 1
H16B H -0.058271 0.098448 0.499993 0.081 Uiso 1 1 calc GR . . A 1
H16C H 0.040663 0.028822 0.451665 0.081 Uiso 1 1 calc GR . . A 1
C17 C -0.2251(14) 0.2125(9) 0.4198(7) 0.044(3) Uani 1 1 d . . . A 1
H17A H -0.278995 0.234743 0.384219 0.066 Uiso 1 1 calc GR . . A 1
H17B H -0.219738 0.253927 0.468107 0.066 Uiso 1 1 calc GR . . A 1
H17C H -0.278124 0.162094 0.420040 0.066 Uiso 1 1 calc GR . . A 1
C18 C -0.0153(15) 0.3243(8) 0.3662(7) 0.044(3) Uani 1 1 d . . . A 1
H18A H 0.071173 0.350530 0.354064 0.066 Uiso 1 1 calc GR . . A 1
H18B H -0.050133 0.361470 0.410530 0.066 Uiso 1 1 calc GR . . A 1
H18C H -0.095906 0.313234 0.326247 0.066 Uiso 1 1 calc GR . . A 1
C19 C 0.3188(13) 0.2543(9) 0.3730(7) 0.048(4) Uani 1 1 d . . . A 1
H19A H 0.383533 0.211680 0.346491 0.072 Uiso 1 1 calc GR . . A 1
H19B H 0.370347 0.284552 0.420846 0.072 Uiso 1 1 calc GR . . A 1
H19C H 0.295247 0.292964 0.345768 0.072 Uiso 1 1 calc GR . . A 1
C20 C 0.3065(15) 0.1019(9) 0.4274(7) 0.050(4) Uani 1 1 d . . . A 1
H20A H 0.276330 0.056231 0.444124 0.074 Uiso 1 1 calc GR . . A 1
H20B H 0.369869 0.142566 0.466446 0.074 Uiso 1 1 calc GR . . A 1
H20C H 0.362462 0.080144 0.385306 0.074 Uiso 1 1 calc GR . . A 1
C21 C 0.2549(11) 0.1474(7) 0.1562(6) 0.027(2) Uani 1 1 d . . . A 1
C22 C 0.3452(12) 0.0891(7) 0.1137(6) 0.028(2) Uani 1 1 d . . . A 1
C23 C 0.4201(12) 0.1109(7) 0.0625(6) 0.031(3) Uani 1 1 d . . . A 1
H23 H 0.479164 0.071066 0.032445 0.038 Uiso 1 1 calc R . . A 1
C24 C 0.4107(12) 0.1895(7) 0.0544(6) 0.030(3) Uani 1 1 d . . . A 1
C25 C 0.3222(11) 0.2464(7) 0.0991(6) 0.027(2) Uani 1 1 d . . . A 1
H25 H 0.314396 0.300257 0.094635 0.032 Uiso 1 1 calc R . . A 1
C26 C 0.2448(11) 0.2266(7) 0.1504(6) 0.026(2) Uani 1 1 d . . . A 1
C27 C 0.3637(13) 0.0047(7) 0.1227(7) 0.036(3) Uani 1 1 d . . . A 1
H27A H 0.342423 0.007100 0.171522 0.054 Uiso 1 1 calc GR . . A 1
H27B H 0.466568 -0.012306 0.115928 0.054 Uiso 1 1 calc GR . . A 1
H27C H 0.294069 -0.035659 0.086588 0.054 Uiso 1 1 calc GR . . A 1
C28 C 0.4958(14) 0.2124(8) -0.0007(7) 0.040(3) Uani 1 1 d . . . A 1
H28A H 0.447058 0.258038 -0.013451 0.059 Uiso 1 1 calc GR . . A 1
H28B H 0.496059 0.164128 -0.044431 0.059 Uiso 1 1 calc GR . . A 1
H28C H 0.599082 0.229640 0.020325 0.059 Uiso 1 1 calc GR . . A 1
C29 C 0.1511(13) 0.2909(7) 0.1958(6) 0.032(3) Uani 1 1 d . . . A 1
H29A H 0.202088 0.313496 0.245068 0.048 Uiso 1 1 calc GR . . A 1
H29B H 0.053989 0.265504 0.197504 0.048 Uiso 1 1 calc GR . . A 1
H29C H 0.135719 0.335642 0.174525 0.048 Uiso 1 1 calc GR . . A 1
C30 C 0.1459(13) -0.0304(7) 0.2674(7) 0.031(3) Uani 1 1 d . . . A 1
H30A H 0.138456 -0.065550 0.215955 0.037 Uiso 1 1 calc R . . A 1
H30B H 0.252979 -0.013253 0.281624 0.037 Uiso 1 1 calc R . . A 1
C31 C 0.1135(15) -0.0900(8) 0.3099(8) 0.045(3) Uani 1 1 d . . . A 1
H31A H 0.161480 -0.142617 0.289343 0.067 Uiso 1 1 calc GR . . A 1
H31B H 0.005224 -0.100186 0.306544 0.067 Uiso 1 1 calc GR . . A 1
H31C H 0.153218 -0.065043 0.360960 0.067 Uiso 1 1 calc GR . . A 1
C32 C 0.3366(15) 0.3785(8) 0.5814(6) 0.036(3) Uani 1 1 d . . . C 1
C33 C 0.2548(13) 0.3152(8) 0.5965(6) 0.034(3) Uani 1 1 d . . . C 1
C34 C 0.3604(14) 0.2630(7) 0.6175(6) 0.032(3) Uani 1 1 d . . . C 1
C35 C 0.5063(14) 0.2926(8) 0.6140(7) 0.036(3) Uani 1 1 d . . . C 1
C36 C 0.4908(13) 0.3642(8) 0.5917(6) 0.034(3) Uani 1 1 d . . . C 1
C37 C 0.2642(18) 0.4409(9) 0.5490(8) 0.057(4) Uani 1 1 d . . . C 1
H37A H 0.230288 0.487226 0.587751 0.085 Uiso 1 1 calc GR . . C 1
H37B H 0.178435 0.414073 0.514160 0.085 Uiso 1 1 calc GR . . C 1
H37C H 0.337175 0.461638 0.524241 0.085 Uiso 1 1 calc GR . . C 1
C38 C 0.0903(14) 0.2967(9) 0.5792(7) 0.045(3) Uani 1 1 d . . . C 1
H38A H 0.056396 0.267004 0.610720 0.068 Uiso 1 1 calc GR . . C 1
H38B H 0.068385 0.262326 0.528411 0.068 Uiso 1 1 calc GR . . C 1
H38C H 0.038083 0.348827 0.587295 0.068 Uiso 1 1 calc GR . . C 1
C39 C 0.3219(16) 0.1825(8) 0.6301(7) 0.049(3) Uani 1 1 d . . . C 1
H39A H 0.406906 0.146070 0.621372 0.073 Uiso 1 1 calc GR . . C 1
H39B H 0.234213 0.155181 0.596941 0.073 Uiso 1 1 calc GR . . C 1
H39C H 0.299768 0.193893 0.680351 0.073 Uiso 1 1 calc GR . . C 1
C40 C 0.6521(14) 0.2539(9) 0.6256(7) 0.048(3) Uani 1 1 d . . . C 1
H40A H 0.723859 0.267419 0.596114 0.072 Uiso 1 1 calc GR . . C 1
H40B H 0.636384 0.193529 0.611380 0.072 Uiso 1 1 calc GR . . C 1
H40C H 0.691437 0.275340 0.676969 0.072 Uiso 1 1 calc GR . . C 1
C41 C 0.6187(16) 0.4101(9) 0.5716(8) 0.052(4) Uani 1 1 d . . . C 1
H41A H 0.596570 0.468893 0.582467 0.078 Uiso 1 1 calc GR . . C 1
H41B H 0.628561 0.385882 0.519750 0.078 Uiso 1 1 calc GR . . C 1
H41C H 0.712432 0.404786 0.599832 0.078 Uiso 1 1 calc GR . . C 1
C42 C 0.2560(11) 0.4137(7) 0.8492(6) 0.028(2) Uani 1 1 d . . . C 1
C43 C 0.1407(11) 0.3944(7) 0.7883(7) 0.031(3) Uani 1 1 d . . . C 1
C44 C 0.1271(12) 0.4673(7) 0.7668(6) 0.029(3) Uani 1 1 d . . . C 1
C45 C 0.2286(12) 0.5301(7) 0.8141(6) 0.030(3) Uani 1 1 d . . . C 1
C46 C 0.3102(12) 0.4963(7) 0.8639(6) 0.025(2) Uani 1 1 d . . . C 1
C47 C 0.3015(13) 0.3590(8) 0.8936(7) 0.039(3) Uani 1 1 d . . . C 1
H47A H 0.271221 0.301325 0.865872 0.059 Uiso 1 1 calc GR . . C 1
H47B H 0.252767 0.376038 0.938329 0.059 Uiso 1 1 calc GR . . C 1
H47C H 0.410331 0.363651 0.905712 0.059 Uiso 1 1 calc GR . . C 1
C48 C 0.0461(12) 0.3162(8) 0.7612(7) 0.035(3) Uani 1 1 d . . . C 1
H48A H -0.036403 0.322073 0.726488 0.052 Uiso 1 1 calc GR . . C 1
H48B H 0.005589 0.305215 0.802059 0.052 Uiso 1 1 calc GR . . C 1
H48C H 0.107017 0.270072 0.737164 0.052 Uiso 1 1 calc GR . . C 1
C49 C 0.0057(14) 0.4809(9) 0.7129(7) 0.047(4) Uani 1 1 d . . . C 1
H49A H 0.050458 0.487364 0.671258 0.071 Uiso 1 1 calc GR . . C 1
H49B H -0.046807 0.531103 0.736075 0.071 Uiso 1 1 calc GR . . C 1
H49C H -0.065299 0.433075 0.696470 0.071 Uiso 1 1 calc GR . . C 1
C50 C 0.2330(14) 0.6210(7) 0.8200(7) 0.041(3) Uani 1 1 d . . . C 1
H50A H 0.337107 0.640676 0.824190 0.061 Uiso 1 1 calc GR . . C 1
H50B H 0.186857 0.652869 0.863132 0.061 Uiso 1 1 calc GR . . C 1
H50C H 0.177753 0.628221 0.776697 0.061 Uiso 1 1 calc GR . . C 1
C51 C 0.4225(14) 0.5425(8) 0.9261(6) 0.038(3) Uani 1 1 d . . . C 1
H51A H 0.496536 0.504090 0.935673 0.057 Uiso 1 1 calc GR . . C 1
H51B H 0.371378 0.566926 0.969391 0.057 Uiso 1 1 calc GR . . C 1
H51C H 0.473064 0.586623 0.913756 0.057 Uiso 1 1 calc GR . . C 1
C52 C 0.6839(11) 0.3535(7) 0.8416(6) 0.023(2) Uani 1 1 d . . . C 1
C53 C 0.6762(12) 0.2736(6) 0.8466(6) 0.027(2) Uani 1 1 d . . . C 1
C54 C 0.7778(12) 0.2533(7) 0.8966(6) 0.028(2) Uani 1 1 d . . . C 1
H54 H 0.773078 0.198835 0.899953 0.033 Uiso 1 1 calc R . . C 1
C55 C 0.8852(12) 0.3096(7) 0.9414(6) 0.028(2) Uani 1 1 d . . . C 1
C56 C 0.8902(12) 0.3879(7) 0.9325(6) 0.029(3) Uani 1 1 d . . . C 1
H56 H 0.965416 0.427065 0.961673 0.035 Uiso 1 1 calc R . . C 1
C57 C 0.7934(11) 0.4123(7) 0.8842(6) 0.026(2) Uani 1 1 d . . . C 1
C58 C 0.5635(12) 0.2082(7) 0.7995(7) 0.037(3) Uani 1 1 d . . . C 1
H58A H 0.464792 0.232144 0.797989 0.055 Uiso 1 1 calc GR . . C 1
H58B H 0.559034 0.162268 0.819581 0.055 Uiso 1 1 calc GR . . C 1
H58C H 0.593232 0.187456 0.750314 0.055 Uiso 1 1 calc GR . . C 1
C59 C 0.9945(14) 0.2876(8) 0.9966(7) 0.043(3) Uani 1 1 d . . . C 1
H59A H 1.023321 0.337587 1.037783 0.064 Uiso 1 1 calc GR . . C 1
H59B H 1.083820 0.264630 0.973904 0.064 Uiso 1 1 calc GR . . C 1
H59C H 0.946968 0.246365 1.013717 0.064 Uiso 1 1 calc GR . . C 1
C60 C 0.8090(13) 0.4969(7) 0.8764(7) 0.037(3) Uani 1 1 d . . . C 1
H60A H 0.784183 0.493127 0.825385 0.055 Uiso 1 1 calc GR . . C 1
H60B H 0.912246 0.518633 0.892469 0.055 Uiso 1 1 calc GR . . C 1
H60C H 0.740815 0.534280 0.906080 0.055 Uiso 1 1 calc GR . . C 1
C61 C 0.5283(12) 0.5351(6) 0.7336(7) 0.030(3) Uani 1 1 d . . . C 1
H61A H 0.546537 0.568698 0.785459 0.036 Uiso 1 1 calc R . . C 1
H61B H 0.627918 0.518832 0.717693 0.036 Uiso 1 1 calc R . . C 1
C62 C 0.4724(15) 0.5959(8) 0.6935(7) 0.040(3) Uani 1 1 d . . . C 1
H62A H 0.496618 0.575648 0.643331 0.061 Uiso 1 1 calc GR . . C 1
H62B H 0.521248 0.650705 0.717955 0.061 Uiso 1 1 calc GR . . C 1
H62C H 0.363835 0.600127 0.693869 0.061 Uiso 1 1 calc GR . . C 1


_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
U1 O1 2.133(7) . ?
U1 C1 2.755(11) . ?
U1 C2 2.775(12) . ?
U1 C3 2.746(10) . ?
U1 C4 2.729(11) . ?
U1 C5 2.727(11) . ?
U1 C11 2.806(11) . ?
U1 C12 2.796(11) . ?
U1 C13 2.766(11) . ?
U1 C14 2.746(11) . ?
U1 C15 2.774(12) . ?
U1 C30 2.421(10) . ?
U2 O2 2.128(7) . ?
U2 C32 2.808(11) . ?
U2 C33 2.795(11) . ?
U2 C34 2.742(11) . ?
U2 C35 2.756(13) . ?
U2 C36 2.792(12) . ?
U2 C42 2.745(11) . ?
U2 C43 2.740(11) . ?
U2 C44 2.746(11) . ?
U2 C45 2.791(11) . ?
U2 C46 2.767(11) . ?
U2 C61 2.422(10) . ?
O1 C21 1.355(12) . ?
O2 C52 1.370(12) . ?
C1 C2 1.423(16) . ?
C1 C5 1.425(16) . ?
C1 C6 1.528(16) . ?
C2 C3 1.401(15) . ?
C2 C7 1.526(15) . ?
C3 C4 1.413(15) . ?
C3 C8 1.503(15) . ?
C4 C5 1.426(15) . ?
C4 C9 1.494(15) . ?
C5 C10 1.499(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.415(16) . ?
C11 C15 1.410(16) . ?
C11 C16 1.498(16) . ?
C12 C13 1.429(16) . ?
C12 C17 1.519(16) . ?
C13 C14 1.424(16) . ?
C13 C18 1.498(16) . ?
C14 C15 1.418(17) . ?
C14 C19 1.512(16) . ?
C15 C20 1.514(16) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(15) . ?
C21 C26 1.390(15) . ?
C22 C23 1.401(16) . ?
C22 C27 1.509(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(16) . ?
C24 C25 1.397(15) . ?
C24 C28 1.525(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(15) . ?
C26 C29 1.497(15) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.543(16) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.423(17) . ?
C32 C36 1.414(16) . ?
C32 C37 1.515(17) . ?
C33 C34 1.419(16) . ?
C33 C38 1.493(16) . ?
C34 C35 1.419(17) . ?
C34 C39 1.511(17) . ?
C35 C36 1.420(17) . ?
C35 C40 1.499(17) . ?
C36 C41 1.536(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.449(15) . ?
C42 C46 1.415(15) . ?
C42 C47 1.492(15) . ?
C43 C44 1.430(15) . ?
C43 C48 1.491(16) . ?
C44 C45 1.423(15) . ?
C44 C49 1.508(15) . ?
C45 C46 1.425(15) . ?
C45 C50 1.511(16) . ?
C46 C51 1.501(15) . ?
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 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.394(14) . ?
C52 C57 1.400(14) . ?
C53 C54 1.394(15) . ?
C53 C58 1.505(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(15) . ?
C55 C56 1.398(15) . ?
C55 C59 1.521(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.379(15) . ?
C57 C60 1.502(15) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.539(16) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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 U1 C1 132.0(3) . . ?
O1 U1 C2 113.8(3) . . ?
O1 U1 C3 86.0(3) . . ?
O1 U1 C4 83.8(3) . . ?
O1 U1 C5 110.8(3) . . ?
O1 U1 C11 131.6(3) . . ?
O1 U1 C12 128.5(3) . . ?
O1 U1 C13 98.9(3) . . ?
O1 U1 C14 84.8(3) . . ?
O1 U1 C15 103.4(3) . . ?
O1 U1 C30 92.2(3) . . ?
C1 U1 C2 29.8(3) . . ?
C1 U1 C11 95.4(3) . . ?
C1 U1 C12 86.7(3) . . ?
C1 U1 C13 108.8(3) . . ?
C1 U1 C15 124.4(4) . . ?
C2 U1 C11 113.1(3) . . ?
C2 U1 C12 114.0(3) . . ?
C3 U1 C1 49.1(3) . . ?
C3 U1 C2 29.4(3) . . ?
C3 U1 C11 142.1(3) . . ?
C3 U1 C12 134.2(3) . . ?
C3 U1 C13 144.1(3) . . ?
C3 U1 C15 163.2(3) . . ?
C4 U1 C1 49.3(3) . . ?
C4 U1 C2 49.0(3) . . ?
C4 U1 C3 29.9(3) . . ?
C4 U1 C11 138.3(3) . . ?
C4 U1 C12 114.8(3) . . ?
C4 U1 C13 114.8(3) . . ?
C4 U1 C14 139.2(4) . . ?
C4 U1 C15 162.8(3) . . ?
C5 U1 C1 30.1(3) . . ?
C5 U1 C2 49.6(3) . . ?
C5 U1 C3 49.8(3) . . ?
C5 U1 C4 30.3(3) . . ?
C5 U1 C11 108.0(3) . . ?
C5 U1 C12 86.7(3) . . ?
C5 U1 C13 96.2(3) . . ?
C5 U1 C14 126.0(4) . . ?
C5 U1 C15 134.9(3) . . ?
C12 U1 C11 29.3(3) . . ?
C13 U1 C2 138.6(3) . . ?
C13 U1 C11 48.8(3) . . ?
C13 U1 C12 29.8(3) . . ?
C13 U1 C15 49.2(3) . . ?
C14 U1 C1 135.5(4) . . ?
C14 U1 C2 161.4(3) . . ?
C14 U1 C3 166.9(3) . . ?
C14 U1 C11 48.7(3) . . ?
C14 U1 C12 48.9(3) . . ?
C14 U1 C13 29.9(3) . . ?
C14 U1 C15 29.8(4) . . ?
C15 U1 C2 136.1(4) . . ?
C15 U1 C11 29.3(3) . . ?
C15 U1 C12 48.6(3) . . ?
C30 U1 C1 100.0(4) . . ?
C30 U1 C2 77.4(4) . . ?
C30 U1 C3 87.1(4) . . ?
C30 U1 C4 117.0(4) . . ?
C30 U1 C5 126.8(4) . . ?
C30 U1 C11 86.9(4) . . ?
C30 U1 C12 115.9(4) . . ?
C30 U1 C13 127.9(4) . . ?
C30 U1 C14 102.5(4) . . ?
C30 U1 C15 78.7(4) . . ?
O2 U2 C32 131.6(3) . . ?
O2 U2 C33 128.6(3) . . ?
O2 U2 C34 99.0(3) . . ?
O2 U2 C35 84.7(3) . . ?
O2 U2 C36 103.3(3) . . ?
O2 U2 C42 83.2(3) . . ?
O2 U2 C43 110.3(3) . . ?
O2 U2 C44 131.9(3) . . ?
O2 U2 C45 113.9(3) . . ?
O2 U2 C46 85.6(3) . . ?
O2 U2 C61 92.9(3) . . ?
C33 U2 C32 29.4(4) . . ?
C34 U2 C32 48.7(4) . . ?
C34 U2 C33 29.7(3) . . ?
C34 U2 C35 29.9(3) . . ?
C34 U2 C36 48.9(4) . . ?
C34 U2 C42 115.5(3) . . ?
C34 U2 C44 108.8(4) . . ?
C34 U2 C45 138.5(4) . . ?
C34 U2 C46 144.6(3) . . ?
C35 U2 C32 48.8(4) . . ?
C35 U2 C33 49.1(4) . . ?
C35 U2 C36 29.7(3) . . ?
C35 U2 C45 161.4(3) . . ?
C35 U2 C46 166.8(3) . . ?
C36 U2 C32 29.3(3) . . ?
C36 U2 C33 48.6(4) . . ?
C42 U2 C32 139.2(4) . . ?
C42 U2 C33 115.6(3) . . ?
C42 U2 C35 139.4(4) . . ?
C42 U2 C36 163.4(3) . . ?
C42 U2 C44 49.7(3) . . ?
C42 U2 C45 49.0(3) . . ?
C42 U2 C46 29.8(3) . . ?
C43 U2 C32 108.6(4) . . ?
C43 U2 C33 87.0(4) . . ?
C43 U2 C34 96.5(4) . . ?
C43 U2 C35 126.2(4) . . ?
C43 U2 C36 135.3(4) . . ?
C43 U2 C42 30.6(3) . . ?
C43 U2 C44 30.2(3) . . ?
C43 U2 C45 49.5(3) . . ?
C43 U2 C46 49.9(3) . . ?
C44 U2 C32 95.6(4) . . ?
C44 U2 C33 86.7(3) . . ?
C44 U2 C35 135.6(3) . . ?
C44 U2 C36 124.6(3) . . ?
C44 U2 C45 29.8(3) . . ?
C44 U2 C46 49.5(3) . . ?
C45 U2 C32 113.0(4) . . ?
C45 U2 C33 113.8(3) . . ?
C45 U2 C36 136.2(3) . . ?
C46 U2 C32 142.4(4) . . ?
C46 U2 C33 134.7(3) . . ?
C46 U2 C36 163.3(3) . . ?
C46 U2 C45 29.7(3) . . ?
C61 U2 C32 86.1(4) . . ?
C61 U2 C33 115.2(4) . . ?
C61 U2 C34 127.4(4) . . ?
C61 U2 C35 102.4(4) . . ?
C61 U2 C36 78.5(4) . . ?
C61 U2 C42 116.8(4) . . ?
C61 U2 C43 126.7(4) . . ?
C61 U2 C44 99.8(4) . . ?
C61 U2 C45 77.4(4) . . ?
C61 U2 C46 87.1(4) . . ?
C21 O1 U1 168.8(7) . . ?
C52 O2 U2 168.7(7) . . ?
C2 C1 U1 75.9(6) . . ?
C2 C1 C5 108.2(10) . . ?
C2 C1 C6 124.0(11) . . ?
C5 C1 U1 73.8(6) . . ?
C5 C1 C6 127.3(11) . . ?
C6 C1 U1 122.4(8) . . ?
C1 C2 U1 74.3(7) . . ?
C1 C2 C7 125.7(10) . . ?
C3 C2 U1 74.2(6) . . ?
C3 C2 C1 108.1(10) . . ?
C3 C2 C7 125.3(10) . . ?
C7 C2 U1 125.8(8) . . ?
C2 C3 U1 76.5(7) . . ?
C2 C3 C4 108.3(10) . . ?
C2 C3 C8 125.8(10) . . ?
C4 C3 U1 74.4(6) . . ?
C4 C3 C8 125.5(10) . . ?
C8 C3 U1 120.6(7) . . ?
C3 C4 U1 75.7(6) . . ?
C3 C4 C5 108.5(10) . . ?
C3 C4 C9 125.5(10) . . ?
C5 C4 U1 74.8(6) . . ?
C5 C4 C9 125.9(10) . . ?
C9 C4 U1 119.7(7) . . ?
C1 C5 U1 76.0(6) . . ?
C1 C5 C4 106.8(10) . . ?
C1 C5 C10 127.3(10) . . ?
C4 C5 U1 74.9(6) . . ?
C4 C5 C10 125.4(10) . . ?
C10 C5 U1 120.7(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 74.9(6) . . ?
C12 C11 C16 125.0(12) . . ?
C15 C11 U1 74.1(7) . . ?
C15 C11 C12 108.4(10) . . ?
C15 C11 C16 126.2(12) . . ?
C16 C11 U1 123.0(8) . . ?
C11 C12 U1 75.8(7) . . ?
C11 C12 C13 108.1(10) . . ?
C11 C12 C17 125.1(10) . . ?
C13 C12 U1 74.0(6) . . ?
C13 C12 C17 124.9(11) . . ?
C17 C12 U1 128.5(8) . . ?
C12 C13 U1 76.3(6) . . ?
C12 C13 C18 124.4(11) . . ?
C14 C13 U1 74.3(6) . . ?
C14 C13 C12 107.1(11) . . ?
C14 C13 C18 127.7(11) . . ?
C18 C13 U1 123.2(8) . . ?
C13 C14 U1 75.8(6) . . ?
C13 C14 C19 126.6(12) . . ?
C15 C14 U1 76.2(7) . . ?
C15 C14 C13 108.3(10) . . ?
C15 C14 C19 124.5(12) . . ?
C19 C14 U1 120.8(8) . . ?
C11 C15 U1 76.7(7) . . ?
C11 C15 C14 108.0(10) . . ?
C11 C15 C20 128.2(12) . . ?
C14 C15 U1 74.0(7) . . ?
C14 C15 C20 123.0(12) . . ?
C20 C15 U1 123.3(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 118.9(10) . . ?
O1 C21 C26 120.1(10) . . ?
C26 C21 C22 120.9(10) . . ?
C21 C22 C23 118.5(10) . . ?
C21 C22 C27 121.3(10) . . ?
C23 C22 C27 120.2(10) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.0(11) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 117.5(10) . . ?
C23 C24 C28 121.1(10) . . ?
C25 C24 C28 121.4(10) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 C25 118.8(10) . . ?
C21 C26 C29 122.3(10) . . ?
C25 C26 C29 118.9(10) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
U1 C30 H30A 105.3 . . ?
U1 C30 H30B 105.3 . . ?
H30A C30 H30B 106.0 . . ?
C31 C30 U1 128.2(8) . . ?
C31 C30 H30A 105.3 . . ?
C31 C30 H30B 105.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 U2 74.8(6) . . ?
C33 C32 C37 123.6(12) . . ?
C36 C32 U2 74.8(6) . . ?
C36 C32 C33 108.2(10) . . ?
C36 C32 C37 127.6(12) . . ?
C37 C32 U2 123.5(9) . . ?
C32 C33 U2 75.8(6) . . ?
C32 C33 C38 126.1(11) . . ?
C34 C33 U2 73.1(6) . . ?
C34 C33 C32 107.4(10) . . ?
C34 C33 C38 125.4(12) . . ?
C38 C33 U2 126.0(8) . . ?
C33 C34 U2 77.2(7) . . ?
C33 C34 C35 108.6(11) . . ?
C33 C34 C39 125.0(11) . . ?
C35 C34 U2 75.6(7) . . ?
C35 C34 C39 125.8(12) . . ?
C39 C34 U2 120.6(8) . . ?
C34 C35 U2 74.5(7) . . ?
C34 C35 C36 107.5(11) . . ?
C34 C35 C40 127.8(12) . . ?
C36 C35 U2 76.6(7) . . ?
C36 C35 C40 124.6(12) . . ?
C40 C35 U2 118.5(8) . . ?
C32 C36 U2 76.0(7) . . ?
C32 C36 C35 108.3(11) . . ?
C32 C36 C41 125.9(12) . . ?
C35 C36 U2 73.7(7) . . ?
C35 C36 C41 125.2(11) . . ?
C41 C36 U2 123.1(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 U2 74.5(6) . . ?
C43 C42 C47 126.2(10) . . ?
C46 C42 U2 76.0(6) . . ?
C46 C42 C43 108.5(10) . . ?
C46 C42 C47 125.1(10) . . ?
C47 C42 U2 119.9(7) . . ?
C42 C43 U2 74.9(6) . . ?
C42 C43 C48 124.5(10) . . ?
C44 C43 U2 75.1(6) . . ?
C44 C43 C42 106.6(10) . . ?
C44 C43 C48 128.5(10) . . ?
C48 C43 U2 120.9(8) . . ?
C43 C44 U2 74.7(6) . . ?
C43 C44 C49 125.5(11) . . ?
C45 C44 U2 76.9(6) . . ?
C45 C44 C43 108.6(9) . . ?
C45 C44 C49 124.9(10) . . ?
C49 C44 U2 123.8(8) . . ?
C44 C45 U2 73.3(6) . . ?
C44 C45 C46 108.2(9) . . ?
C44 C45 C50 126.6(10) . . ?
C46 C45 U2 74.2(6) . . ?
C46 C45 C50 124.4(10) . . ?
C50 C45 U2 126.2(8) . . ?
C42 C46 U2 74.2(6) . . ?
C42 C46 C45 108.0(9) . . ?
C42 C46 C51 125.5(10) . . ?
C45 C46 U2 76.1(6) . . ?
C45 C46 C51 126.1(10) . . ?
C51 C46 U2 120.5(7) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O2 C52 C53 119.8(9) . . ?
O2 C52 C57 118.9(9) . . ?
C53 C52 C57 121.3(10) . . ?
C52 C53 C58 122.5(10) . . ?
C54 C53 C52 118.7(10) . . ?
C54 C53 C58 118.7(10) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 C53 122.3(10) . . ?
C55 C54 H54 118.9 . . ?
C54 C55 C56 116.4(10) . . ?
C54 C55 C59 122.1(10) . . ?
C56 C55 C59 121.5(10) . . ?
C55 C56 H56 117.8 . . ?
C57 C56 C55 124.5(10) . . ?
C57 C56 H56 117.8 . . ?
C52 C57 C60 122.0(10) . . ?
C56 C57 C52 116.8(10) . . ?
C56 C57 C60 121.2(10) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
U2 C61 H61A 105.6 . . ?
U2 C61 H61B 105.6 . . ?
H61A C61 H61B 106.1 . . ?
C62 C61 U2 126.9(8) . . ?
C62 C61 H61A 105.6 . . ?
C62 C61 H61B 105.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'From reaction mixture in pentane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive,Radioactive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2264164'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri
United States of America
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H50 O2 U'
_chemical_formula_sum            'C33 H50 O2 U'
_chemical_formula_weight         716.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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                   10.0523(8)
_cell_length_b                   11.2703(9)
_cell_length_c                   14.4867(11)
_cell_angle_alpha                91.227(3)
_cell_angle_beta                 106.016(3)
_cell_angle_gamma                95.893(3)
_cell_volume                     1567.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.79
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46028
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.581
_diffrn_reflns_theta_min         2.215
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Photon II CMOS area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7529
_reflns_number_total             8737
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.953
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8737
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.082
_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)+(0.0003P)²+8.3634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C30, C30', C31, C31'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C30(0.75) H30A(0.75) H30B(0.75) C30'(0.25) H30C(0.25) H30D(0.25)
 C31(0.75) H31A(0.75) H31B(0.75) C31'(0.25) H31C(0.25) H31D(0.25) H32C(0.25)
 H32D(0.25) H32A(0.75) H32B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30'(H30C,H30D), C31(H31A,H31B), C31'(H31C,H31D), C32(H32C,
 H32D), C32(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25)
4.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
U1 U 0.06177(2) 0.25949(2) 0.26084(2) 0.02197(5) Uani 1 1 d . . . . .
O1 O -0.0964(3) 0.1110(3) 0.2188(2) 0.0297(7) Uani 1 1 d . . . . .
O2 O 0.2418(3) 0.1774(3) 0.3101(2) 0.0354(8) Uani 1 1 d . . . . .
C1 C 0.2084(5) 0.3526(4) 0.1399(3) 0.0285(9) Uani 1 1 d . . . . .
C2 C 0.1213(5) 0.4409(4) 0.1471(3) 0.0286(9) Uani 1 1 d . . . . .
C3 C -0.0181(5) 0.3949(4) 0.1002(3) 0.0247(9) Uani 1 1 d . . . . .
C4 C -0.0167(5) 0.2784(4) 0.0635(3) 0.0254(9) Uani 1 1 d . . . . .
C5 C 0.1237(5) 0.2514(4) 0.0891(3) 0.0291(10) Uani 1 1 d . . . . .
C6 C 0.3655(6) 0.3692(5) 0.1734(4) 0.0460(13) Uani 1 1 d . . . . .
H6A H 0.396448 0.410610 0.237115 0.069 Uiso 1 1 calc GR . . . .
H6B H 0.401460 0.416711 0.127843 0.069 Uiso 1 1 calc GR . . . .
H6C H 0.400557 0.290918 0.176989 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.1745(6) 0.5693(4) 0.1810(4) 0.0393(12) Uani 1 1 d . . . . .
H7A H 0.096433 0.612388 0.185479 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.218920 0.607169 0.135100 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.242595 0.571632 0.244356 0.059 Uiso 1 1 calc GR . . . .
C8 C -0.1429(5) 0.4638(4) 0.0847(4) 0.0359(11) Uani 1 1 d . . . . .
H8A H -0.228373 0.407998 0.066922 0.054 Uiso 1 1 calc GR . . . .
H8B H -0.143646 0.518709 0.033078 0.054 Uiso 1 1 calc GR . . . .
H8C H -0.137681 0.509505 0.144203 0.054 Uiso 1 1 calc GR . . . .
C9 C -0.1369(6) 0.1966(4) 0.0007(3) 0.0359(11) Uani 1 1 d . . . . .
H9A H -0.146575 0.121247 0.032064 0.054 Uiso 1 1 calc GR . . . .
H9B H -0.119651 0.180571 -0.061488 0.054 Uiso 1 1 calc GR . . . .
H9C H -0.222845 0.234645 -0.009329 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.1707(6) 0.1360(4) 0.0631(4) 0.0394(12) Uani 1 1 d . . . . .
H10A H 0.261574 0.126090 0.107504 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.178570 0.137531 -0.002791 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.102624 0.069283 0.067714 0.059 Uiso 1 1 calc GR . . . .
C11 C -0.0629(5) 0.2594(4) 0.4088(3) 0.0323(10) Uani 1 1 d . . . . .
C12 C -0.0914(5) 0.3690(4) 0.3656(3) 0.0310(10) Uani 1 1 d . . . . .
C13 C 0.0369(6) 0.4438(4) 0.3843(3) 0.0325(10) Uani 1 1 d . . . . .
C14 C 0.1439(5) 0.3792(4) 0.4361(3) 0.0344(11) Uani 1 1 d . . . . .
C15 C 0.0817(6) 0.2655(4) 0.4518(3) 0.0332(11) Uani 1 1 d . . . . .
C16 C -0.1692(7) 0.1578(5) 0.4151(4) 0.0509(15) Uani 1 1 d . . . . .
H16A H -0.260875 0.171694 0.373769 0.076 Uiso 1 1 calc GR . . . .
H16B H -0.173123 0.152890 0.481747 0.076 Uiso 1 1 calc GR . . . .
H16C H -0.142899 0.082795 0.393757 0.076 Uiso 1 1 calc GR . . . .
C17 C -0.2333(6) 0.4061(5) 0.3196(4) 0.0488(14) Uani 1 1 d . . . . .
H17A H -0.258295 0.388471 0.250006 0.073 Uiso 1 1 calc GR . . . .
H17B H -0.232036 0.492026 0.332442 0.073 Uiso 1 1 calc GR . . . .
H17C H -0.302088 0.362068 0.346369 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.0485(7) 0.5761(4) 0.3693(4) 0.0473(14) Uani 1 1 d . . . . .
H18A H 0.145348 0.605245 0.373531 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.019094 0.618094 0.419018 0.071 Uiso 1 1 calc GR . . . .
H18C H -0.011437 0.590973 0.305759 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.2968(6) 0.4227(6) 0.4697(4) 0.0528(15) Uani 1 1 d . . . . .
H19A H 0.348488 0.370331 0.441070 0.079 Uiso 1 1 calc GR . . . .
H19B H 0.329326 0.421647 0.539901 0.079 Uiso 1 1 calc GR . . . .
H19C H 0.312287 0.504371 0.449875 0.079 Uiso 1 1 calc GR . . . .
C20 C 0.1527(7) 0.1688(5) 0.5095(4) 0.0543(16) Uani 1 1 d . . . . .
H20A H 0.112987 0.090703 0.477191 0.081 Uiso 1 1 calc GR . . . .
H20B H 0.138667 0.171913 0.573819 0.081 Uiso 1 1 calc GR . . . .
H20C H 0.252626 0.180783 0.515178 0.081 Uiso 1 1 calc GR . . . .
C21 C -0.1856(5) 0.0095(4) 0.1934(3) 0.0269(9) Uani 1 1 d . . . . .
C22 C -0.1334(5) -0.1009(4) 0.2106(3) 0.0307(10) Uani 1 1 d . . . . .
C23 C -0.2247(6) -0.2054(4) 0.1820(4) 0.0383(11) Uani 1 1 d . . . . .
H23 H -0.189530 -0.280445 0.193345 0.046 Uiso 1 1 calc R . . . .
C24 C -0.3649(6) -0.2025(5) 0.1377(4) 0.0421(12) Uani 1 1 d . . . . .
C25 C -0.4146(5) -0.0926(5) 0.1234(4) 0.0395(12) Uani 1 1 d . . . . .
H25 H -0.511044 -0.089607 0.093792 0.047 Uiso 1 1 calc R . . . .
C26 C -0.3272(5) 0.0142(4) 0.1512(3) 0.0315(10) Uani 1 1 d . . . . .
C27 C 0.0199(5) -0.1041(5) 0.2581(4) 0.0438(13) Uani 1 1 d . . . . .
H27A H 0.074084 -0.065429 0.218041 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.039570 -0.187302 0.265803 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.045717 -0.061742 0.321414 0.066 Uiso 1 1 calc GR . . . .
C28 C -0.4602(7) -0.3185(5) 0.1051(6) 0.068(2) Uani 1 1 d . . . . .
H28A H -0.442013 -0.353637 0.047933 0.101 Uiso 1 1 calc GR . . . .
H28B H -0.557541 -0.302103 0.089616 0.101 Uiso 1 1 calc GR . . . .
H28C H -0.442264 -0.374458 0.156817 0.101 Uiso 1 1 calc GR . . . .
C29 C -0.3862(6) 0.1327(5) 0.1382(4) 0.0440(13) Uani 1 1 d . . . . .
H29A H -0.391315 0.164841 0.200386 0.066 Uiso 1 1 calc GR . . . .
H29B H -0.479699 0.121397 0.093093 0.066 Uiso 1 1 calc GR . . . .
H29C H -0.325700 0.188825 0.112726 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.3763(8) 0.1366(8) 0.3426(7) 0.044(2) Uani 0.75 1 d . U P A 1
H30A H 0.418953 0.161223 0.411301 0.053 Uiso 0.75 1 calc R . P A 1
H30B H 0.437826 0.172559 0.305284 0.053 Uiso 0.75 1 calc R . P A 1
C30' C 0.345(3) 0.097(3) 0.371(2) 0.058(8) Uani 0.25 1 d . U P A 2
H30C H 0.416637 0.146003 0.422123 0.070 Uiso 0.25 1 calc R . P A 2
H30D H 0.295134 0.036140 0.400894 0.070 Uiso 0.25 1 calc R . P A 2
C31 C 0.3608(9) -0.0002(8) 0.3291(7) 0.0507(19) Uani 0.75 1 d . U P A 1
H31A H 0.300802 -0.034283 0.368069 0.061 Uiso 0.75 1 calc R . P A 1
H31B H 0.312224 -0.023061 0.260758 0.061 Uiso 0.75 1 calc R . P A 1
C31' C 0.412(2) 0.039(3) 0.3026(17) 0.048(6) Uani 0.25 1 d . U P A 2
H31C H 0.473356 0.098820 0.280489 0.057 Uiso 0.25 1 calc R . P A 2
H31D H 0.339068 0.001331 0.245604 0.057 Uiso 0.25 1 calc R . P A 2
C32 C 0.4956(6) -0.0560(5) 0.3563(5) 0.0520(15) Uani 1 1 d . . . . .
H32C H 0.587562 -0.043601 0.343223 0.062 Uiso 0.25 1 calc R . P A 2
H32D H 0.512436 -0.034575 0.425495 0.062 Uiso 0.25 1 calc R . P A 2
H32A H 0.553885 -0.031018 0.313480 0.062 Uiso 0.75 1 calc R . P A 1
H32B H 0.548900 -0.032377 0.423598 0.062 Uiso 0.75 1 calc R . P A 1
C33 C 0.4531(10) -0.1883(7) 0.3445(7) 0.106(3) Uani 1 1 d . . . . .
H33A H 0.536289 -0.230314 0.355728 0.159 Uiso 1 1 calc GR . . . .
H33B H 0.393293 -0.208771 0.279056 0.159 Uiso 1 1 calc GR . . . .
H33C H 0.401855 -0.212067 0.390917 0.159 Uiso 1 1 calc GR . . . .


_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
U1 O1 2.139(3) . ?
U1 O2 2.073(3) . ?
U1 C1 2.744(4) . ?
U1 C2 2.773(4) . ?
U1 C3 2.787(4) . ?
U1 C4 2.767(4) . ?
U1 C5 2.728(4) . ?
U1 C11 2.766(4) . ?
U1 C12 2.792(4) . ?
U1 C13 2.788(4) . ?
U1 C14 2.723(4) . ?
U1 C15 2.717(4) . ?
O1 C21 1.356(5) . ?
O2 C30 1.431(7) . ?
O2 C30' 1.54(3) . ?
C1 C2 1.412(6) . ?
C1 C5 1.410(6) . ?
C1 C6 1.509(7) . ?
C2 C3 1.416(6) . ?
C2 C7 1.512(6) . ?
C3 C4 1.409(6) . ?
C3 C8 1.510(6) . ?
C4 C5 1.424(6) . ?
C4 C9 1.505(6) . ?
C5 C10 1.502(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.416(6) . ?
C11 C15 1.409(7) . ?
C11 C16 1.506(7) . ?
C12 C13 1.421(7) . ?
C12 C17 1.505(7) . ?
C13 C14 1.410(7) . ?
C13 C18 1.509(6) . ?
C14 C15 1.418(7) . ?
C14 C19 1.504(7) . ?
C15 C20 1.506(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.400(6) . ?
C21 C26 1.393(7) . ?
C22 C23 1.396(6) . ?
C22 C27 1.509(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(7) . ?
C24 C25 1.381(7) . ?
C24 C28 1.521(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(7) . ?
C26 C29 1.511(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.537(12) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C30' C31' 1.51(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.509(9) . ?
C31' H31C 0.9900 . ?
C31' H31D 0.9900 . ?
C31' C32 1.52(2) . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.501(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 U1 C1 122.79(13) . . ?
O1 U1 C2 127.24(13) . . ?
O1 U1 C3 99.36(12) . . ?
O1 U1 C4 79.77(12) . . ?
O1 U1 C5 93.02(13) . . ?
O1 U1 C11 77.50(13) . . ?
O1 U1 C12 91.22(13) . . ?
O1 U1 C13 120.62(13) . . ?
O1 U1 C14 125.63(13) . . ?
O1 U1 C15 97.15(14) . . ?
O2 U1 O1 102.66(13) . . ?
O2 U1 C1 80.67(14) . . ?
O2 U1 C2 106.88(14) . . ?
O2 U1 C3 129.01(13) . . ?
O2 U1 C4 113.19(13) . . ?
O2 U1 C5 84.10(14) . . ?
O2 U1 C11 106.57(14) . . ?
O2 U1 C12 129.23(14) . . ?
O2 U1 C13 113.96(14) . . ?
O2 U1 C14 85.07(15) . . ?
O2 U1 C15 80.65(14) . . ?
C1 U1 C2 29.65(13) . . ?
C1 U1 C3 48.96(13) . . ?
C1 U1 C4 49.06(14) . . ?
C1 U1 C11 157.18(13) . . ?
C1 U1 C12 130.78(13) . . ?
C1 U1 C13 108.45(13) . . ?
C2 U1 C3 29.51(13) . . ?
C2 U1 C12 102.11(13) . . ?
C2 U1 C13 85.08(13) . . ?
C3 U1 C12 95.25(13) . . ?
C3 U1 C13 92.22(13) . . ?
C4 U1 C2 48.64(13) . . ?
C4 U1 C3 29.39(12) . . ?
C4 U1 C12 117.30(14) . . ?
C4 U1 C13 121.13(13) . . ?
C5 U1 C1 29.85(13) . . ?
C5 U1 C2 49.06(13) . . ?
C5 U1 C3 49.15(12) . . ?
C5 U1 C4 30.02(14) . . ?
C5 U1 C11 166.94(15) . . ?
C5 U1 C12 144.36(13) . . ?
C5 U1 C13 134.14(13) . . ?
C11 U1 C2 131.05(13) . . ?
C11 U1 C3 122.92(13) . . ?
C11 U1 C4 137.52(14) . . ?
C11 U1 C12 29.52(13) . . ?
C11 U1 C13 48.74(14) . . ?
C13 U1 C12 29.52(14) . . ?
C14 U1 C1 111.57(14) . . ?
C14 U1 C2 99.84(14) . . ?
C14 U1 C3 117.07(13) . . ?
C14 U1 C4 146.11(14) . . ?
C14 U1 C5 141.28(15) . . ?
C14 U1 C11 49.34(15) . . ?
C14 U1 C12 49.10(15) . . ?
C14 U1 C13 29.62(15) . . ?
C15 U1 C1 138.69(15) . . ?
C15 U1 C2 129.85(13) . . ?
C15 U1 C3 140.81(13) . . ?
C15 U1 C4 166.16(14) . . ?
C15 U1 C5 163.19(15) . . ?
C15 U1 C11 29.76(15) . . ?
C15 U1 C12 49.01(14) . . ?
C15 U1 C13 49.04(13) . . ?
C15 U1 C14 30.23(14) . . ?
C21 O1 U1 173.9(3) . . ?
C30 O2 U1 171.9(4) . . ?
C30' O2 U1 159.2(10) . . ?
C2 C1 U1 76.3(2) . . ?
C2 C1 C6 125.3(4) . . ?
C5 C1 U1 74.4(2) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C6 126.5(4) . . ?
C6 C1 U1 119.4(3) . . ?
C1 C2 U1 74.1(2) . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 C7 123.8(4) . . ?
C3 C2 U1 75.8(2) . . ?
C3 C2 C7 126.7(4) . . ?
C7 C2 U1 126.0(3) . . ?
C2 C3 U1 74.7(2) . . ?
C2 C3 C8 125.4(4) . . ?
C4 C3 U1 74.5(2) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 126.6(4) . . ?
C8 C3 U1 121.0(3) . . ?
C3 C4 U1 76.1(2) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 128.0(4) . . ?
C5 C4 U1 73.5(2) . . ?
C5 C4 C9 123.6(4) . . ?
C9 C4 U1 120.4(3) . . ?
C1 C5 U1 75.7(2) . . ?
C1 C5 C4 107.7(4) . . ?
C1 C5 C10 127.1(5) . . ?
C4 C5 U1 76.5(2) . . ?
C4 C5 C10 125.2(4) . . ?
C10 C5 U1 115.4(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 U1 76.3(2) . . ?
C12 C11 C16 126.2(5) . . ?
C15 C11 U1 73.2(2) . . ?
C15 C11 C12 108.0(4) . . ?
C15 C11 C16 125.6(5) . . ?
C16 C11 U1 120.3(3) . . ?
C11 C12 U1 74.2(2) . . ?
C11 C12 C13 107.7(4) . . ?
C11 C12 C17 126.2(5) . . ?
C13 C12 U1 75.1(2) . . ?
C13 C12 C17 125.6(4) . . ?
C17 C12 U1 122.6(3) . . ?
C12 C13 U1 75.4(2) . . ?
C12 C13 C18 124.2(5) . . ?
C14 C13 U1 72.6(2) . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 C18 126.5(5) . . ?
C18 C13 U1 127.7(3) . . ?
C13 C14 U1 77.7(2) . . ?
C13 C14 C15 107.8(4) . . ?
C13 C14 C19 126.5(5) . . ?
C15 C14 U1 74.7(2) . . ?
C15 C14 C19 125.7(5) . . ?
C19 C14 U1 114.3(3) . . ?
C11 C15 U1 77.0(2) . . ?
C11 C15 C14 108.3(4) . . ?
C11 C15 C20 124.3(5) . . ?
C14 C15 U1 75.1(2) . . ?
C14 C15 C20 127.3(5) . . ?
C20 C15 U1 117.2(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 C22 119.0(4) . . ?
O1 C21 C26 120.8(4) . . ?
C26 C21 C22 120.2(4) . . ?
C21 C22 C27 119.4(4) . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 C27 121.7(4) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C28 120.0(5) . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 C28 121.6(5) . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.9(5) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C25 118.9(4) . . ?
C21 C26 C29 120.7(4) . . ?
C25 C26 C29 120.4(5) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30A 109.9 . . ?
O2 C30 H30B 109.9 . . ?
O2 C30 C31 109.1(7) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
O2 C30' H30C 110.4 . . ?
O2 C30' H30D 110.4 . . ?
H30C C30' H30D 108.6 . . ?
C31' C30' O2 107(2) . . ?
C31' C30' H30C 110.4 . . ?
C31' C30' H30D 110.4 . . ?
C30 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 C30 115.1(7) . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30' C31' H31C 110.1 . . ?
C30' C31' H31D 110.1 . . ?
C30' C31' C32 108.0(19) . . ?
H31C C31' H31D 108.4 . . ?
C32 C31' H31C 110.1 . . ?
C32 C31' H31D 110.1 . . ?
C31 C32 H32A 110.7 . . ?
C31 C32 H32B 110.7 . . ?
C31' C32 H32C 105.9 . . ?
C31' C32 H32D 105.9 . . ?
H32C C32 H32D 106.2 . . ?
H32A C32 H32B 108.8 . . ?
C33 C32 C31 105.1(6) . . ?
C33 C32 C31' 125.6(12) . . ?
C33 C32 H32C 105.9 . . ?
C33 C32 H32D 105.9 . . ?
C33 C32 H32A 110.7 . . ?
C33 C32 H32B 110.7 . . ?
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 . . ?

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
U1 O2 C30' C31' 140(2) . . . . ?
U1 C1 C2 C3 -68.7(3) . . . . ?
U1 C1 C2 C7 122.9(4) . . . . ?
U1 C1 C5 C4 70.5(3) . . . . ?
U1 C1 C5 C10 -111.2(4) . . . . ?
U1 C2 C3 C4 -67.8(3) . . . . ?
U1 C2 C3 C8 117.4(4) . . . . ?
U1 C3 C4 C5 -67.0(3) . . . . ?
U1 C3 C4 C9 117.8(4) . . . . ?
U1 C4 C5 C1 -69.9(3) . . . . ?
U1 C4 C5 C10 111.7(4) . . . . ?
U1 C11 C12 C13 -68.2(3) . . . . ?
U1 C11 C12 C17 119.2(5) . . . . ?
U1 C11 C15 C14 69.3(3) . . . . ?
U1 C11 C15 C20 -114.3(5) . . . . ?
U1 C12 C13 C14 -65.8(3) . . . . ?
U1 C12 C13 C18 126.0(4) . . . . ?
U1 C13 C14 C15 -69.3(3) . . . . ?
U1 C13 C14 C19 111.2(5) . . . . ?
U1 C14 C15 C11 -70.6(3) . . . . ?
U1 C14 C15 C20 113.1(5) . . . . ?
O1 C21 C22 C23 -178.3(4) . . . . ?
O1 C21 C22 C27 0.8(7) . . . . ?
O1 C21 C26 C25 178.0(4) . . . . ?
O1 C21 C26 C29 -3.6(7) . . . . ?
O2 C30 C31 C32 177.4(6) . . . . ?
O2 C30' C31' C32 -170.8(15) . . . . ?
C1 C2 C3 U1 67.5(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C2 C3 C8 -175.1(4) . . . . ?
C2 C1 C5 U1 -69.5(3) . . . . ?
C2 C1 C5 C4 1.0(5) . . . . ?
C2 C1 C5 C10 179.3(4) . . . . ?
C2 C3 C4 U1 67.9(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C9 -174.2(4) . . . . ?
C3 C4 C5 U1 68.8(3) . . . . ?
C3 C4 C5 C1 -1.1(5) . . . . ?
C3 C4 C5 C10 -179.5(4) . . . . ?
C5 C1 C2 U1 68.3(3) . . . . ?
C5 C1 C2 C3 -0.4(5) . . . . ?
C5 C1 C2 C7 -168.8(4) . . . . ?
C6 C1 C2 U1 -116.6(5) . . . . ?
C6 C1 C2 C3 174.7(4) . . . . ?
C6 C1 C2 C7 6.4(7) . . . . ?
C6 C1 C5 U1 115.4(5) . . . . ?
C6 C1 C5 C4 -174.1(4) . . . . ?
C6 C1 C5 C10 4.2(8) . . . . ?
C7 C2 C3 U1 -124.5(4) . . . . ?
C7 C2 C3 C4 167.7(4) . . . . ?
C7 C2 C3 C8 -7.1(7) . . . . ?
C8 C3 C4 U1 -117.4(4) . . . . ?
C8 C3 C4 C5 175.6(4) . . . . ?
C8 C3 C4 C9 0.5(7) . . . . ?
C9 C4 C5 U1 -115.8(4) . . . . ?
C9 C4 C5 C1 174.2(4) . . . . ?
C9 C4 C5 C10 -4.1(7) . . . . ?
C11 C12 C13 U1 67.6(3) . . . . ?
C11 C12 C13 C14 1.8(5) . . . . ?
C11 C12 C13 C18 -166.4(4) . . . . ?
C12 C11 C15 U1 -69.0(3) . . . . ?
C12 C11 C15 C14 0.3(5) . . . . ?
C12 C11 C15 C20 176.7(4) . . . . ?
C12 C13 C14 U1 67.7(3) . . . . ?
C12 C13 C14 C15 -1.6(5) . . . . ?
C12 C13 C14 C19 178.9(4) . . . . ?
C13 C14 C15 U1 71.4(3) . . . . ?
C13 C14 C15 C11 0.8(5) . . . . ?
C13 C14 C15 C20 -175.5(5) . . . . ?
C15 C11 C12 U1 66.9(3) . . . . ?
C15 C11 C12 C13 -1.3(5) . . . . ?
C15 C11 C12 C17 -173.9(4) . . . . ?
C16 C11 C12 U1 -117.7(5) . . . . ?
C16 C11 C12 C13 174.1(4) . . . . ?
C16 C11 C12 C17 1.4(7) . . . . ?
C16 C11 C15 U1 115.6(5) . . . . ?
C16 C11 C15 C14 -175.1(4) . . . . ?
C16 C11 C15 C20 1.3(7) . . . . ?
C17 C12 C13 U1 -119.7(5) . . . . ?
C17 C12 C13 C14 174.5(4) . . . . ?
C17 C12 C13 C18 6.3(7) . . . . ?
C18 C13 C14 U1 -124.5(4) . . . . ?
C18 C13 C14 C15 166.3(4) . . . . ?
C18 C13 C14 C19 -13.3(7) . . . . ?
C19 C14 C15 U1 -109.1(5) . . . . ?
C19 C14 C15 C11 -179.7(4) . . . . ?
C19 C14 C15 C20 4.0(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C21 C26 C25 -2.4(7) . . . . ?
C22 C21 C26 C29 176.0(4) . . . . ?
C22 C23 C24 C25 -1.2(8) . . . . ?
C22 C23 C24 C28 178.3(5) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C24 C25 C26 C29 -177.5(5) . . . . ?
C26 C21 C22 C23 2.1(7) . . . . ?
C26 C21 C22 C27 -178.8(4) . . . . ?
C27 C22 C23 C24 -179.4(5) . . . . ?
C28 C24 C25 C26 -178.6(6) . . . . ?
C30 C31 C32 C33 175.6(8) . . . . ?
C30' C31' C32 C33 104(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexamethyldisiloxane'
_chemical_properties_physical    Radioactive
