# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_sh051_0m
_database_code_depnum_ccdc_archive 'CCDC 1991562'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Paderborn
Germany
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sh051_0m            
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From C2              2.66 eA-3
RESPONSE: The alert arises from unresolved electron density arising from the heavy uranium atom in the structure and are a results of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
# Added during the CSD deposition process: Tuesday 26 May 2020 05:46 PM
# end Validation Reply Form

_audit_creation_date             2020-01-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?

_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H75 N2 O2 U'
_chemical_formula_sum            'C53 H75 N2 O2 U'
_chemical_formula_weight         1010.18
_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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5520(7)
_cell_length_b                   11.9252(4)
_cell_length_c                   21.1347(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.708(2)
_cell_angle_gamma                90
_cell_volume                     4778.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6896
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.437
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.1018 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7944.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87639
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.946
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Quasar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6896
_reflns_number_total             8786
_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 ApexII suite, 2015'
_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_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         2.548
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8786
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.036
_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)+(0.0220P)²+10.3962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0687
_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. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C27(H27), C48(H48), C51(H51), C39(H39), C36(H36), C12(H12), C15(H15), C24(H24)
3.b Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C40(H40A,H40B,H40C), C52(H52A,H52B,H52C), C50(H50A,H50B,
 H50C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C49(H49A,H49B,H49C), C29(H29A,
 H29B,H29C), C41(H41A,H41B,H41C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C26(H26A,H26B,H26C), C53(H53A,H53B,
 H53C), C38(H38A,H38B,H38C)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C34(H34), C46(H46), C2(H2), C44(H44), C21(H21), C22(H22), C45(H45),
 C33(H33), C32(H32), C20(H20), C8(H8), C9(H9)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.25629(2) 0.49457(2) 0.71788(2) 0.01824(5) Uani 1 1 d . . . . .
O1 O 0.21254(13) 0.3318(2) 0.67562(13) 0.0242(6) Uani 1 1 d . . . . .
O2 O 0.27880(13) 0.6145(2) 0.65232(13) 0.0271(6) Uani 1 1 d . . . . .
C23 C 0.4475(2) 0.5607(4) 0.85056(19) 0.0274(9) Uani 1 1 d . . . . .
C27 C 0.4202(2) 0.6764(3) 0.8556(2) 0.0292(9) Uani 1 1 d . . . . .
H27 H 0.370014 0.668347 0.850767 0.035 Uiso 1 1 calc R . . . .
N2 N 0.33458(15) 0.4747(2) 0.83582(15) 0.0199(7) Uani 1 1 d . . . . .
C47 C 0.26716(19) 0.7783(3) 0.58321(19) 0.0236(9) Uani 1 1 d . . . . .
C6 C 0.14043(18) 0.6629(3) 0.74208(18) 0.0204(8) Uani 1 1 d . . . . .
C28 C 0.4210(2) 0.7541(4) 0.7983(2) 0.0379(11) Uani 1 1 d . . . . .
H28A H 0.402878 0.828002 0.803529 0.057 Uiso 1 1 calc R . . . .
H28B H 0.469431 0.761624 0.800824 0.057 Uiso 1 1 calc R . . . .
H28C H 0.391195 0.722294 0.753687 0.057 Uiso 1 1 calc R . . . .
N1 N 0.19044(15) 0.5767(2) 0.77750(15) 0.0196(7) Uani 1 1 d . . . . .
C40 C 0.1941(2) 0.1773(4) 0.7898(2) 0.0337(10) Uani 1 1 d . . . . .
H40A H 0.233397 0.190873 0.775423 0.051 Uiso 1 1 calc R . . . .
H40B H 0.207699 0.200599 0.837694 0.051 Uiso 1 1 calc R . . . .
H40C H 0.182478 0.097236 0.785562 0.051 Uiso 1 1 calc R . . . .
C10 C 0.1022(2) 0.8550(3) 0.7340(2) 0.0278(9) Uani 1 1 d . . . . .
H10 H 0.105571 0.927466 0.753670 0.033 Uiso 1 1 calc R . . . .
C48 C 0.3643(2) 0.4995(3) 0.5967(2) 0.0270(9) Uani 1 1 d . . . . .
H48 H 0.323798 0.457434 0.600225 0.032 Uiso 1 1 calc R . . . .
C35 C 0.11397(19) 0.2192(3) 0.6694(2) 0.0231(8) Uani 1 1 d . . . . .
C34 C 0.0571(2) 0.1532(3) 0.6293(2) 0.0336(10) Uani 1 1 d . . . . .
H34 H 0.026064 0.124101 0.648830 0.040 Uiso 1 1 calc R . . . .
C52 C 0.1480(2) 0.8647(4) 0.5520(2) 0.0411(11) Uani 1 1 d . . . . .
H52A H 0.127748 0.798584 0.523661 0.062 Uiso 1 1 calc R . . . .
H52B H 0.114394 0.894168 0.570429 0.062 Uiso 1 1 calc R . . . .
H52C H 0.157919 0.922358 0.523870 0.062 Uiso 1 1 calc R . . . .
C46 C 0.2861(2) 0.8334(3) 0.5356(2) 0.0283(9) Uani 1 1 d . . . . .
H46 H 0.267648 0.906142 0.520810 0.034 Uiso 1 1 calc R . . . .
C50 C 0.4243(2) 0.4949(4) 0.6676(2) 0.0371(10) Uani 1 1 d . . . . .
H50A H 0.439293 0.416957 0.679063 0.056 Uiso 1 1 calc R . . . .
H50B H 0.464211 0.539591 0.667300 0.056 Uiso 1 1 calc R . . . .
H50C H 0.407832 0.525285 0.701909 0.056 Uiso 1 1 calc R . . . .
C13 C 0.0081(2) 0.4787(3) 0.6298(2) 0.0326(10) Uani 1 1 d . . . . .
H13A H 0.003082 0.405227 0.607620 0.049 Uiso 1 1 calc R . . . .
H13B H 0.003756 0.470251 0.674108 0.049 Uiso 1 1 calc R . . . .
H13C H -0.028897 0.529127 0.600434 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1227(2) 0.5423(4) 0.8495(2) 0.0276(9) Uani 1 1 d . . . . .
H4A H 0.122637 0.486103 0.883346 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.080962 0.531919 0.807141 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.121906 0.617537 0.867797 0.041 Uiso 1 1 calc GR . . . .
C51 C 0.2160(2) 0.8322(3) 0.6108(2) 0.0286(9) Uani 1 1 d . . . . .
H51 H 0.204334 0.775216 0.639478 0.034 Uiso 1 1 calc R . . . .
C2 C 0.24331(19) 0.4708(3) 0.8804(2) 0.0230(8) Uani 1 1 d . U . . .
H2 H 0.231761 0.433205 0.914340 0.028 Uiso 1 1 calc R . . . .
C44 C 0.3572(2) 0.6787(4) 0.52905(19) 0.0285(9) Uani 1 1 d . . . . .
H44 H 0.387795 0.645655 0.510169 0.034 Uiso 1 1 calc R . . . .
C39 C 0.1299(2) 0.2446(3) 0.7444(2) 0.0288(9) Uani 1 1 d . . . . .
H39 H 0.142665 0.325795 0.751995 0.035 Uiso 1 1 calc R . . . .
C21 C 0.5437(2) 0.4454(4) 0.8496(2) 0.0377(11) Uani 1 1 d . . . . .
H21 H 0.590538 0.439498 0.851424 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1980(2) 0.2844(4) 0.5402(2) 0.0323(10) Uani 1 1 d . . . . .
H36 H 0.214353 0.359407 0.561614 0.039 Uiso 1 1 calc R . . . .
C3 C 0.31467(19) 0.4555(3) 0.88783(18) 0.0223(8) Uani 1 1 d . . . . .
C5 C 0.3672(2) 0.4189(4) 0.95623(19) 0.0298(9) Uani 1 1 d . . . . .
H5A H 0.369088 0.336815 0.958108 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.352971 0.447338 0.992499 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.413816 0.448608 0.962861 0.045 Uiso 1 1 calc GR . . . .
C18 C 0.40720(19) 0.4636(3) 0.84372(18) 0.0227(8) Uani 1 1 d . . . . .
C7 C 0.09093(19) 0.6425(3) 0.67544(18) 0.0218(8) Uani 1 1 d . . . . .
C42 C 0.29522(19) 0.6705(3) 0.60489(18) 0.0236(8) Uani 1 1 d . . . . .
C25 C 0.4261(2) 0.1638(4) 0.8872(2) 0.0411(11) Uani 1 1 d . . . . .
H25A H 0.396591 0.096449 0.878306 0.062 Uiso 1 1 calc R . . . .
H25B H 0.473025 0.143554 0.888945 0.062 Uiso 1 1 calc R . . . .
H25C H 0.430539 0.196663 0.931160 0.062 Uiso 1 1 calc R . . . .
C49 C 0.3848(3) 0.4384(4) 0.5438(3) 0.0486(13) Uani 1 1 d . . . . .
H49A H 0.400489 0.362259 0.560066 0.073 Uiso 1 1 calc R . . . .
H49B H 0.343973 0.434655 0.500190 0.073 Uiso 1 1 calc R . . . .
H49C H 0.423229 0.478963 0.537278 0.073 Uiso 1 1 calc R . . . .
C29 C 0.4614(2) 0.7279(4) 0.9258(2) 0.0369(10) Uani 1 1 d . . . . .
H29A H 0.442824 0.802896 0.928008 0.055 Uiso 1 1 calc R . . . .
H29B H 0.456558 0.680445 0.961590 0.055 Uiso 1 1 calc R . . . .
H29C H 0.511319 0.733637 0.932956 0.055 Uiso 1 1 calc R . . . .
C31 C 0.1472(2) 0.2388(3) 0.56994(19) 0.0266(9) Uani 1 1 d . . . . .
C11 C 0.14598(19) 0.7705(3) 0.7719(2) 0.0251(9) Uani 1 1 d . . . . .
C22 C 0.5164(2) 0.5484(4) 0.8534(2) 0.0338(10) Uani 1 1 d . . . . .
H22 H 0.544770 0.613238 0.858045 0.041 Uiso 1 1 calc R . . . .
C45 C 0.3312(2) 0.7858(4) 0.5089(2) 0.0303(10) Uani 1 1 d . . . . .
H45 H 0.344308 0.826076 0.476867 0.036 Uiso 1 1 calc R . . . .
C12 C 0.0805(2) 0.5278(3) 0.64099(19) 0.0236(8) Uani 1 1 d . . . . .
H12 H 0.116846 0.476340 0.672769 0.028 Uiso 1 1 calc R . . . .
C41 C 0.0684(2) 0.2248(4) 0.7658(2) 0.0454(12) Uani 1 1 d . . . . .
H41A H 0.082627 0.242972 0.814507 0.068 Uiso 1 1 calc R . . . .
H41B H 0.028728 0.272809 0.738484 0.068 Uiso 1 1 calc R . . . .
H41C H 0.053953 0.146023 0.758140 0.068 Uiso 1 1 calc R . . . .
C33 C 0.0450(2) 0.1292(4) 0.5620(2) 0.0384(11) Uani 1 1 d . . . . .
H33 H 0.005923 0.083896 0.535516 0.046 Uiso 1 1 calc R . . . .
C30 C 0.1586(2) 0.2630(3) 0.63874(19) 0.0233(8) Uani 1 1 d . . . . .
C32 C 0.0898(2) 0.1713(3) 0.5331(2) 0.0345(10) Uani 1 1 d . . . . .
H32 H 0.081138 0.153622 0.486756 0.041 Uiso 1 1 calc R . . . .
C1 C 0.1887(2) 0.5286(3) 0.83446(19) 0.0245(9) Uani 1 1 d . . . . .
C14 C 0.0920(2) 0.5318(4) 0.5735(2) 0.0337(10) Uani 1 1 d . . . . .
H14A H 0.084841 0.456776 0.552936 0.051 Uiso 1 1 calc R . . . .
H14B H 0.058363 0.584182 0.541774 0.051 Uiso 1 1 calc R . . . .
H14C H 0.140225 0.556811 0.582631 0.051 Uiso 1 1 calc R . . . .
C43 C 0.33926(19) 0.6185(3) 0.57660(19) 0.0250(9) Uani 1 1 d . . . . .
C16 C 0.2633(2) 0.8598(4) 0.8353(2) 0.0336(10) Uani 1 1 d . . . . .
H16A H 0.281270 0.815970 0.806295 0.050 Uiso 1 1 calc R . . . .
H16B H 0.246948 0.933034 0.813970 0.050 Uiso 1 1 calc R . . . .
H16C H 0.300992 0.870626 0.880553 0.050 Uiso 1 1 calc R . . . .
C17 C 0.1721(2) 0.8633(4) 0.8882(2) 0.0350(10) Uani 1 1 d . . . . .
H17A H 0.132901 0.821409 0.892308 0.053 Uiso 1 1 calc R . . . .
H17B H 0.209203 0.874085 0.933806 0.053 Uiso 1 1 calc R . . . .
H17C H 0.155159 0.936493 0.867223 0.053 Uiso 1 1 calc R . . . .
C37 C 0.2627(2) 0.2094(4) 0.5595(2) 0.0407(11) Uani 1 1 d . . . . .
H37A H 0.295061 0.240017 0.539891 0.061 Uiso 1 1 calc R . . . .
H37B H 0.286491 0.206208 0.609547 0.061 Uiso 1 1 calc R . . . .
H37C H 0.248145 0.133777 0.541486 0.061 Uiso 1 1 calc R . . . .
C20 C 0.5041(2) 0.3503(4) 0.8431(2) 0.0330(10) Uani 1 1 d . . . . .
H20 H 0.523910 0.279206 0.840930 0.040 Uiso 1 1 calc R . . . .
C8 C 0.0479(2) 0.7310(3) 0.6395(2) 0.0264(9) Uani 1 1 d . . . . .
H8 H 0.014096 0.718136 0.594454 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3798(3) 0.1960(4) 0.7599(2) 0.0439(12) Uani 1 1 d . . . . .
H26A H 0.352056 0.127207 0.754440 0.066 Uiso 1 1 calc R . . . .
H26B H 0.354228 0.248623 0.723062 0.066 Uiso 1 1 calc R . . . .
H26C H 0.425380 0.177770 0.757608 0.066 Uiso 1 1 calc R . . . .
C9 C 0.0532(2) 0.8361(3) 0.6679(2) 0.0298(9) Uani 1 1 d . . . . .
H9 H 0.023722 0.895305 0.642434 0.036 Uiso 1 1 calc R . . . .
C53 C 0.2492(3) 0.9331(4) 0.6561(2) 0.0416(11) Uani 1 1 d . . . . .
H53A H 0.292925 0.909936 0.693535 0.062 Uiso 1 1 calc R . . . .
H53B H 0.259785 0.991136 0.628648 0.062 Uiso 1 1 calc R . . . .
H53C H 0.216260 0.962946 0.675207 0.062 Uiso 1 1 calc R . . . .
C15 C 0.2019(2) 0.7973(3) 0.84307(19) 0.0261(9) Uani 1 1 d . . . . .
H15 H 0.220479 0.724535 0.866566 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3920(2) 0.2495(3) 0.8294(2) 0.0323(10) Uani 1 1 d . . . . .
H24 H 0.344908 0.269976 0.829572 0.039 Uiso 1 1 calc R . . . .
C38 C 0.1649(3) 0.3017(4) 0.4628(2) 0.0522(14) Uani 1 1 d . . . . .
H38A H 0.200521 0.331226 0.446974 0.078 Uiso 1 1 calc R . . . .
H38B H 0.147205 0.229878 0.440230 0.078 Uiso 1 1 calc R . . . .
H38C H 0.125841 0.355093 0.451566 0.078 Uiso 1 1 calc R . . . .
C19 C 0.4350(2) 0.3565(4) 0.83969(19) 0.0290(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.181(2) . ?
U1 O2 2.162(2) . ?
U1 N2 2.400(3) . ?
U1 N1 2.386(3) . ?
O1 C30 1.357(4) . ?
O2 C42 1.351(4) . ?
C23 C27 1.509(6) . ?
C23 C18 1.398(6) . ?
C23 C22 1.402(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(6) . ?
C27 C29 1.525(6) . ?
N2 C3 1.332(5) . ?
N2 C18 1.442(5) . ?
C47 C46 1.377(5) . ?
C47 C51 1.525(5) . ?
C47 C42 1.411(5) . ?
C6 N1 1.442(4) . ?
C6 C7 1.404(5) . ?
C6 C11 1.415(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 C1 1.346(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C39 1.526(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(5) . ?
C10 C9 1.390(5) . ?
C48 H48 1.0000 . ?
C48 C50 1.530(6) . ?
C48 C49 1.523(6) . ?
C48 C43 1.514(5) . ?
C35 C34 1.392(5) . ?
C35 C39 1.519(5) . ?
C35 C30 1.412(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.520(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.380(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C12 1.529(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C1 1.517(5) . ?
C51 H51 1.0000 . ?
C51 C53 1.525(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(5) . ?
C2 C1 1.355(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(6) . ?
C44 C43 1.395(5) . ?
C39 H39 1.0000 . ?
C39 C41 1.517(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(6) . ?
C21 C20 1.372(6) . ?
C36 H36 1.0000 . ?
C36 C31 1.514(6) . ?
C36 C37 1.521(6) . ?
C36 C38 1.522(6) . ?
C3 C5 1.497(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C18 C19 1.414(6) . ?
C7 C12 1.525(5) . ?
C7 C8 1.397(5) . ?
C42 C43 1.407(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.539(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C30 1.410(5) . ?
C31 C32 1.392(6) . ?
C11 C15 1.534(5) . ?
C22 H22 0.9500 . ?
C45 H45 0.9500 . ?
C12 H12 1.0000 . ?
C12 C14 1.535(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.380(6) . ?
C32 H32 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.528(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C15 1.534(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.395(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.532(6) . ?
C9 H9 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C15 H15 1.0000 . ?
C24 H24 1.0000 . ?
C24 C19 1.519(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 N2 110.04(10) . . ?
O1 U1 N1 110.69(10) . . ?
O2 U1 O1 118.87(10) . . ?
O2 U1 N2 120.48(10) . . ?
O2 U1 N1 111.85(10) . . ?
N1 U1 N2 77.39(10) . . ?
C30 O1 U1 152.8(2) . . ?
C42 O2 U1 168.2(2) . . ?
C18 C23 C27 122.9(3) . . ?
C18 C23 C22 117.8(4) . . ?
C22 C23 C27 119.3(4) . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C28 112.2(3) . . ?
C23 C27 C29 110.8(3) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 110.7(3) . . ?
C3 N2 U1 125.3(2) . . ?
C3 N2 C18 121.5(3) . . ?
C18 N2 U1 112.2(2) . . ?
C46 C47 C51 120.6(3) . . ?
C46 C47 C42 118.4(4) . . ?
C42 C47 C51 121.0(3) . . ?
C7 C6 N1 119.5(3) . . ?
C7 C6 C11 120.4(3) . . ?
C11 C6 N1 119.8(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 N1 U1 117.0(2) . . ?
C1 N1 U1 120.9(2) . . ?
C1 N1 C6 120.6(3) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C50 C48 H48 106.8 . . ?
C49 C48 H48 106.8 . . ?
C49 C48 C50 110.8(3) . . ?
C43 C48 H48 106.8 . . ?
C43 C48 C50 111.5(3) . . ?
C43 C48 C49 113.8(3) . . ?
C34 C35 C39 122.7(4) . . ?
C34 C35 C30 118.1(4) . . ?
C30 C35 C39 119.2(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.5(4) . . ?
C33 C34 H34 119.3 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C47 C46 H46 119.1 . . ?
C47 C46 C45 121.8(4) . . ?
C45 C46 H46 119.1 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C47 C51 H51 108.0 . . ?
C52 C51 C47 110.3(3) . . ?
C52 C51 H51 108.0 . . ?
C52 C51 C53 111.1(4) . . ?
C53 C51 C47 111.4(3) . . ?
C53 C51 H51 108.0 . . ?
C3 C2 H2 113.8 . . ?
C1 C2 H2 113.8 . . ?
C1 C2 C3 132.5(4) . . ?
C45 C44 H44 119.4 . . ?
C45 C44 C43 121.1(4) . . ?
C43 C44 H44 119.4 . . ?
C40 C39 H39 107.4 . . ?
C35 C39 C40 109.7(3) . . ?
C35 C39 H39 107.4 . . ?
C41 C39 C40 110.4(3) . . ?
C41 C39 C35 114.2(4) . . ?
C41 C39 H39 107.4 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C31 C36 H36 107.3 . . ?
C31 C36 C37 110.4(3) . . ?
C31 C36 C38 113.6(4) . . ?
C37 C36 H36 107.3 . . ?
C37 C36 C38 110.4(4) . . ?
C38 C36 H36 107.3 . . ?
N2 C3 C2 121.2(3) . . ?
N2 C3 C5 120.7(3) . . ?
C2 C3 C5 118.1(3) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C23 C18 N2 118.7(3) . . ?
C23 C18 C19 121.1(3) . . ?
C19 C18 N2 120.0(3) . . ?
C6 C7 C12 123.2(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 118.3(3) . . ?
O2 C42 C47 120.2(3) . . ?
O2 C42 C43 118.9(3) . . ?
C43 C42 C47 120.9(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 C36 119.2(4) . . ?
C32 C31 C36 123.2(4) . . ?
C32 C31 C30 117.6(4) . . ?
C6 C11 C15 121.8(3) . . ?
C10 C11 C6 118.8(4) . . ?
C10 C11 C15 119.3(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.2 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C13 C12 H12 107.4 . . ?
C13 C12 C14 111.0(3) . . ?
C7 C12 C13 111.5(3) . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C14 111.9(3) . . ?
C14 C12 H12 107.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C33 H33 120.2 . . ?
C34 C33 C32 119.7(4) . . ?
C32 C33 H33 120.2 . . ?
O1 C30 C35 119.4(3) . . ?
O1 C30 C31 119.3(3) . . ?
C31 C30 C35 121.2(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
N1 C1 C4 118.4(3) . . ?
N1 C1 C2 123.9(4) . . ?
C2 C1 C4 117.6(3) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C44 C43 C48 121.9(4) . . ?
C44 C43 C42 118.2(4) . . ?
C42 C43 C48 120.0(3) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C20 H20 119.5 . . ?
C21 C20 C19 121.0(4) . . ?
C19 C20 H20 119.5 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C16 C15 C11 109.4(3) . . ?
C16 C15 C17 111.2(3) . . ?
C16 C15 H15 107.7 . . ?
C17 C15 C11 112.9(3) . . ?
C17 C15 H15 107.7 . . ?
C25 C24 H24 107.7 . . ?
C26 C24 C25 109.9(4) . . ?
C26 C24 H24 107.7 . . ?
C19 C24 C25 112.5(3) . . ?
C19 C24 C26 111.0(4) . . ?
C19 C24 H24 107.7 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 C19 C24 122.7(4) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C24 119.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sh044_0m
_database_code_depnum_ccdc_archive 'CCDC 1991563'
loop_
_audit_author_name
_audit_author_address
'Stephan Hohloch'
;University of Paderborn
Germany
;
_audit_update_record             
;
2020-05-26 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_sh044_0m            
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From U1              6.14 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT971_sh044_0m_2          
;
PROBLEM: Check Calcd Resid. Dens.  0.99A   From U1A             5.93 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT973_sh044_0m            
;
PROBLEM: Check Calcd Positive Resid. Density on        U1       2.62 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT094_sh044_0m            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.59 Report
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT230_sh044_0m            
;
PROBLEM: Hirshfeld Test Diff for    C7A      --C12A     .       11.2 s.u.
RESPONSE: The Alert arises from unresolved disorder in one of the diisopropylphenyl substituents. We have tried extensively to model the disorder, however these attempts have only resulted in the rise of other B-Alerts (APD, NPDs) and required the applications of a large number of restraints/constraints. We therefore decided to go with this solution, as it is the most reasonable model. 
;
_vrf_PLAT230_sh044_0m_2          
;
PROBLEM: Hirshfeld Test Diff for    C9A      --C10A     .        8.2 s.u.
RESPONSE: The Alert arises from unresolved disorder in one of the diisopropylphenyl substituents. We have tried extensively to model the disorder, however these attempts have only resulted in the rise of other B-Alerts (APD, NPDs) and required the applications of a large number of restraints/constraints. We therefore decided to go with this solution, as it is the most reasonable model. 
;
_vrf_PLAT971_sh044_0m_3          
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From I1A             3.24 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT971_sh044_0m_4          
;
PROBLEM: Check Calcd Resid. Dens.  0.93A   From I1              3.08 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT971_sh044_0m_5          
;
PROBLEM: Check Calcd Resid. Dens.  1.92A   From C4A             2.95 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
_vrf_PLAT971_sh044_0m_6          
;
PROBLEM: Check Calcd Resid. Dens.  0.97A   From U1              2.51 eA-3
RESPONSE: The above-mentioned Alert results from unsresolved electron density close to the uranium and iodine atoms. These are mainly caused by side-peaks arising from these heavy elements and  are a result of issues in crystal quality. Despite several attempts, we have not been able to obtain higher quality crystals of this complex.
;
# Added during the CSD deposition process: Tuesday 26 May 2020 05:41 PM
# end Validation Reply Form

_audit_creation_date             2020-03-19
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H116 I2 N4 O2 U2, C3 H7'
_chemical_formula_sum            'C85 H123 I2 N4 O2 U2'
_chemical_formula_weight         1962.73
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2023(3)
_cell_length_b                   16.5876(6)
_cell_length_c                   22.5734(8)
_cell_angle_alpha                75.3460(10)
_cell_angle_beta                 80.6320(10)
_cell_angle_gamma                69.9180(10)
_cell_volume                     4137.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.702
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1140 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9234.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.12
_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  0.0653
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            54187
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.443
_diffrn_reflns_theta_min         1.338
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Quazar'
_diffrn_measurement_method       'omega phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11678
_reflns_number_total             15102
_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 ApexII suite, 2015'
_computing_data_collection       'Bruker ApexII suite, 2015'
_computing_data_reduction        'Bruker ApexII suite, 2015'
_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         6.415
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         15102
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.018
_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)+(0.0645P)²+27.3806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1411
_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. Uiso/Uaniso restraints and constraints
Uanis(C6A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C12(H12), C36A(H36A), C39(H39), C15(H15), C36(H36), C24(H24), C27A(H27A),
 C24A(H24A), C39A(H39A), C27(H27), C12A(H12A), C15A(H15A)
3.b Secondary CH2 refined with riding coordinates:
 C100(H10B,H10C), C101(H10D,H10E)
3.c Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C29A(H29A,H29B,H29C), C41(H41A,H41B,H41C), C28(H28A,H28B,
 H28C), C14(H14A,H14B,H14C), C25A(H25A,H25B,H25C), C38(H38A,H38B,H38C),
 C28A(H28D,H28E,H28F), C17(H17A,H17B,H17C), C41A(H41D,H41E,H41F), C40A(H40A,
 H40B,H40C), C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C29(H29D,H29E,H29F),
 C26A(H26D,H26E,H26F), C25(H25D,H25E,H25F), C13(H13A,H13B,H13C), C40(H40D,H40E,
 H40F), C14A(H14D,H14E,H14F), C16A(H16D,H16E,H16F), C37A(H37D,H37E,H37F),
 C38A(H38D,H38E,H38F), C13A(H13D,H13E,H13F), C17A(H17D,H17E,H17F), C102(H10F,
 H10G,H10H)
3.d Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C10(H10), C8(H8), C2A(H2A), C21(H21), C9(H9), C22(H22),
 C34(H34), C21A(H21A), C32(H32), C22A(H22A), C33(H33), C33A(H33A), C10A(H10A),
 C20A(H20A), C32A(H32A), C34A(H34A), C9A(H9A), C8A(H8A)
3.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1A U 0.61104(3) 0.82555(2) 0.24898(2) 0.02188(10) Uani 1 1 d . . . . .
U1 U 0.82298(3) 0.50420(2) 0.24344(2) 0.02155(10) Uani 1 1 d . . . . .
I1 I 0.56038(5) 0.64493(4) 0.25415(3) 0.02657(15) Uani 1 1 d . . . . .
I1A I 0.86898(5) 0.67486(4) 0.26450(3) 0.02814(15) Uani 1 1 d . . . . .
N2 N 1.0274(6) 0.4171(5) 0.2598(3) 0.0230(16) Uani 1 1 d . . . . .
O1 O 0.8005(5) 0.4569(4) 0.1682(3) 0.0283(14) Uani 1 1 d . . . . .
O1A O 0.6572(5) 0.9134(4) 0.1711(3) 0.0311(15) Uani 1 1 d . . . . .
N1 N 0.8227(6) 0.3754(5) 0.3195(3) 0.0269(17) Uani 1 1 d . . . . .
C11 C 0.6986(8) 0.4499(6) 0.3990(4) 0.029(2) Uani 1 1 d . . . . .
C3 C 1.0766(7) 0.3331(6) 0.2719(4) 0.023(2) Uani 1 1 d . . . . .
N2A N 0.5761(6) 0.9139(5) 0.3227(3) 0.0213(16) Uani 1 1 d . . . . .
C4 C 0.8595(9) 0.2204(7) 0.3744(5) 0.040(3) Uani 1 1 d . . . . .
H4A H 0.794751 0.244759 0.403352 0.060 Uiso 1 1 calc GR . . . .
H4B H 0.925787 0.179584 0.397227 0.060 Uiso 1 1 calc GR . . . .
H4C H 0.833921 0.188984 0.350761 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.6193(9) 0.3394(7) 0.2879(4) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.703091 0.318529 0.271531 0.042 Uiso 1 1 calc R . . . .
C20 C 1.2307(8) 0.5404(7) 0.2640(5) 0.043(3) Uani 1 1 d . . . . .
H20 H 1.263675 0.555932 0.293095 0.051 Uiso 1 1 calc R . . . .
C2 C 1.0117(8) 0.2741(6) 0.3041(4) 0.030(2) Uani 1 1 d . . . . .
H2 H 1.053027 0.213269 0.307149 0.036 Uiso 1 1 calc R . . . .
C26 C 1.1110(10) 0.5374(8) 0.3865(5) 0.051(3) Uani 1 1 d . . . . .
H26A H 1.085070 0.518034 0.429636 0.077 Uiso 1 1 calc R . . . .
H26B H 1.189750 0.541749 0.383943 0.077 Uiso 1 1 calc R . . . .
H26C H 1.056753 0.594960 0.369557 0.077 Uiso 1 1 calc R . . . .
N1A N 0.4030(6) 0.9053(5) 0.2559(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 1.2014(8) 0.2900(7) 0.2555(5) 0.040(3) Uani 1 1 d . . . . .
H5A H 1.214228 0.293096 0.211063 0.061 Uiso 1 1 calc GR . . . .
H5B H 1.224192 0.228327 0.277295 0.061 Uiso 1 1 calc GR . . . .
H5C H 1.248769 0.319848 0.267107 0.061 Uiso 1 1 calc GR . . . .
C6 C 0.7101(7) 0.4023(6) 0.3528(4) 0.0219(19) Uani 1 1 d . . . . .
C23A C 0.7834(9) 0.8782(7) 0.3400(5) 0.037(3) Uani 1 1 d . . . . .
C3A C 0.4971(8) 0.9892(6) 0.3312(4) 0.027(2) Uani 1 1 d . . . . .
C36A C 0.8581(9) 0.8349(7) 0.0945(4) 0.040(3) Uani 1 1 d . . . . .
H36A H 0.830106 0.805728 0.135776 0.049 Uiso 1 1 calc R . . . .
C18A C 0.6713(8) 0.8703(6) 0.3614(4) 0.026(2) Uani 1 1 d . . . . .
C6A C 0.3321(10) 0.8647(8) 0.2344(5) 0.046(3) Uani 1 1 d . U . . .
C31 C 0.6864(8) 0.4800(6) 0.0847(4) 0.027(2) Uani 1 1 d . . . . .
C10 C 0.5884(9) 0.4846(7) 0.4271(4) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.579669 0.515634 0.458567 0.044 Uiso 1 1 calc R . . . .
C7 C 0.6115(8) 0.3918(7) 0.3358(4) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.5020(8) 0.4277(7) 0.3661(4) 0.034(2) Uani 1 1 d . . . . .
H8 H 0.434597 0.419232 0.356053 0.041 Uiso 1 1 calc R . . . .
C19 C 1.1513(8) 0.4944(6) 0.2837(4) 0.029(2) Uani 1 1 d . . . . .
C30 C 0.7777(8) 0.4253(6) 0.1224(4) 0.023(2) Uani 1 1 d . . . . .
C39 C 0.9355(8) 0.2789(7) 0.1561(5) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.945330 0.312265 0.185021 0.043 Uiso 1 1 calc R . . . .
C1A C 0.3461(8) 0.9812(6) 0.2673(4) 0.028(2) Uani 1 1 d . U . . .
C4A C 0.2223(10) 1.0377(8) 0.2505(6) 0.056(3) Uani 1 1 d . U . . .
H4AA H 0.224265 1.064733 0.206559 0.084 Uiso 1 1 calc GR . . . .
H4AB H 0.191936 1.083720 0.274385 0.084 Uiso 1 1 calc GR . . . .
H4AC H 0.171273 1.000754 0.259783 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.8062(9) 0.4615(8) 0.4172(4) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.860556 0.465454 0.379056 0.048 Uiso 1 1 calc R . . . .
C2A C 0.3927(8) 1.0249(7) 0.3019(5) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.347306 1.083448 0.304569 0.043 Uiso 1 1 calc R . . . .
C23 C 1.1423(7) 0.4917(6) 0.1759(4) 0.031(2) Uani 1 1 d . . . . .
C30A C 0.7017(8) 0.9691(6) 0.1255(4) 0.030(2) Uani 1 1 d . . . . .
C18 C 1.1102(7) 0.4673(6) 0.2393(4) 0.027(2) Uani 1 1 d . . . . .
C35 C 0.8431(8) 0.3404(6) 0.1140(4) 0.026(2) Uani 1 1 d . . . . .
C21 C 1.2620(9) 0.5640(7) 0.2015(5) 0.040(3) Uani 1 1 d . . . . .
H21 H 1.315333 0.596652 0.188672 0.048 Uiso 1 1 calc R . . . .
C36 C 0.6165(8) 0.5701(6) 0.0953(4) 0.029(2) Uani 1 1 d . . . . .
H36 H 0.604475 0.564547 0.140858 0.035 Uiso 1 1 calc R . . . .
C1 C 0.8965(8) 0.2940(6) 0.3312(4) 0.031(2) Uani 1 1 d . . . . .
C29A C 0.9004(10) 0.9169(9) 0.2377(6) 0.058(3) Uani 1 1 d . . . . .
H29A H 0.905825 0.966447 0.204145 0.087 Uiso 1 1 calc R . . . .
H29B H 0.974374 0.890297 0.257122 0.087 Uiso 1 1 calc R . . . .
H29C H 0.884566 0.872974 0.221271 0.087 Uiso 1 1 calc R . . . .
C24 C 1.1130(8) 0.4722(7) 0.3506(5) 0.037(3) Uani 1 1 d . . . . .
H24 H 1.030564 0.471744 0.353157 0.045 Uiso 1 1 calc R . . . .
C27A C 0.8000(8) 0.9497(7) 0.2858(5) 0.042(3) Uani 1 1 d . . . . .
H27A H 0.725433 0.977355 0.265039 0.050 Uiso 1 1 calc R . . . .
C41 C 1.0535(9) 0.2474(8) 0.1193(5) 0.052(3) Uani 1 1 d . . . . .
H41A H 1.112131 0.207656 0.147399 0.077 Uiso 1 1 calc R . . . .
H41B H 1.045329 0.216229 0.089578 0.077 Uiso 1 1 calc R . . . .
H41C H 1.078415 0.298089 0.097481 0.077 Uiso 1 1 calc R . . . .
C28 C 1.0125(10) 0.5495(7) 0.0889(5) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.950406 0.578934 0.116946 0.068 Uiso 1 1 calc R . . . .
H28B H 1.055611 0.589689 0.066352 0.068 Uiso 1 1 calc R . . . .
H28C H 0.977817 0.532481 0.059707 0.068 Uiso 1 1 calc R . . . .
C31A C 0.8036(8) 0.9328(7) 0.0890(4) 0.035(2) Uani 1 1 d . . . . .
C24A C 0.5304(12) 0.8101(8) 0.4446(5) 0.053(3) Uani 1 1 d . . . . .
H24A H 0.473626 0.850409 0.414311 0.064 Uiso 1 1 calc R . . . .
C14 C 0.5466(9) 0.3949(8) 0.2337(5) 0.047(3) Uani 1 1 d . . . . .
H14A H 0.554216 0.358664 0.204167 0.071 Uiso 1 1 calc R . . . .
H14B H 0.464169 0.416959 0.248815 0.071 Uiso 1 1 calc R . . . .
H14C H 0.574977 0.444595 0.213627 0.071 Uiso 1 1 calc R . . . .
C9 C 0.4907(9) 0.4746(7) 0.4100(4) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.415389 0.500506 0.428715 0.042 Uiso 1 1 calc R . . . .
C22 C 1.2187(8) 0.5417(7) 0.1582(5) 0.040(3) Uani 1 1 d . . . . .
H22 H 1.240358 0.560215 0.115895 0.048 Uiso 1 1 calc R . . . .
C39A C 0.5383(10) 1.1001(7) 0.1549(5) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.513743 1.050899 0.182911 0.055 Uiso 1 1 calc R . . . .
C25A C 0.5153(13) 0.7213(9) 0.4562(6) 0.071(4) Uani 1 1 d . . . . .
H25A H 0.536839 0.699211 0.418149 0.107 Uiso 1 1 calc R . . . .
H25B H 0.565845 0.680722 0.487902 0.107 Uiso 1 1 calc R . . . .
H25C H 0.433439 0.725950 0.470100 0.107 Uiso 1 1 calc R . . . .
C19A C 0.6525(11) 0.8124(7) 0.4165(4) 0.042(3) Uani 1 1 d . . . . .
C38 C 0.4960(9) 0.6070(8) 0.0724(5) 0.049(3) Uani 1 1 d . . . . .
H38A H 0.453985 0.564026 0.088117 0.074 Uiso 1 1 calc R . . . .
H38B H 0.452740 0.661274 0.086727 0.074 Uiso 1 1 calc R . . . .
H38C H 0.502987 0.619600 0.027341 0.074 Uiso 1 1 calc R . . . .
C34 C 0.8157(9) 0.3120(6) 0.0674(4) 0.035(2) Uani 1 1 d . . . . .
H34 H 0.858368 0.254551 0.061035 0.041 Uiso 1 1 calc R . . . .
C21A C 0.8587(12) 0.7634(8) 0.4276(6) 0.059(4) Uani 1 1 d . . . . .
H21A H 0.923377 0.724958 0.449812 0.070 Uiso 1 1 calc R . . . .
C27 C 1.0980(9) 0.4661(7) 0.1264(5) 0.044(3) Uani 1 1 d . . . . .
H27 H 1.052535 0.425358 0.147392 0.053 Uiso 1 1 calc R . . . .
C32 C 0.6651(8) 0.4465(7) 0.0396(4) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.603943 0.481512 0.013969 0.040 Uiso 1 1 calc R . . . .
C22A C 0.8784(10) 0.8220(7) 0.3742(6) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.955382 0.824334 0.360837 0.062 Uiso 1 1 calc R . . . .
C28A C 0.8240(11) 1.0201(8) 0.3099(6) 0.064(4) Uani 1 1 d . . . . .
H28D H 0.834913 1.066911 0.275326 0.095 Uiso 1 1 calc R . . . .
H28E H 0.757496 1.044858 0.337865 0.095 Uiso 1 1 calc R . . . .
H28F H 0.895000 0.993551 0.332021 0.095 Uiso 1 1 calc R . . . .
C35A C 0.6472(10) 1.0599(7) 0.1174(4) 0.038(3) Uani 1 1 d . . . . .
C33 C 0.7292(10) 0.3640(7) 0.0303(4) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.713337 0.343340 -0.001980 0.049 Uiso 1 1 calc R . . . .
C5A C 0.5132(9) 1.0412(7) 0.3734(4) 0.037(2) Uani 1 1 d . . . . .
H5AA H 0.580414 1.005919 0.397247 0.055 Uiso 1 1 calc GR . . . .
H5AB H 0.442534 1.056361 0.401335 0.055 Uiso 1 1 calc GR . . . .
H5AC H 0.527256 1.095204 0.348823 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.7831(10) 0.5447(8) 0.4400(5) 0.049(3) Uani 1 1 d . . . . .
H17A H 0.741580 0.595567 0.409760 0.073 Uiso 1 1 calc R . . . .
H17B H 0.734981 0.541822 0.479227 0.073 Uiso 1 1 calc R . . . .
H17C H 0.857640 0.550664 0.445663 0.073 Uiso 1 1 calc R . . . .
C41A C 0.4386(12) 1.1552(9) 0.1144(6) 0.070(4) Uani 1 1 d . . . . .
H41D H 0.368555 1.180606 0.140155 0.105 Uiso 1 1 calc R . . . .
H41E H 0.461465 1.202425 0.084991 0.105 Uiso 1 1 calc R . . . .
H41F H 0.421584 1.117838 0.092076 0.105 Uiso 1 1 calc R . . . .
C33A C 0.7992(12) 1.0803(9) 0.0373(5) 0.055(3) Uani 1 1 d . . . . .
H33A H 0.833540 1.118491 0.007512 0.066 Uiso 1 1 calc R . . . .
C40A C 0.5568(12) 1.1544(8) 0.1948(5) 0.062(4) Uani 1 1 d . . . . .
H40A H 0.482880 1.179000 0.218212 0.093 Uiso 1 1 calc R . . . .
H40B H 0.616052 1.117213 0.223175 0.093 Uiso 1 1 calc R . . . .
H40C H 0.583251 1.202358 0.168684 0.093 Uiso 1 1 calc R . . . .
C10A C 0.2116(10) 0.7684(9) 0.2572(9) 0.083(6) Uani 1 1 d . . . . .
H10A H 0.171119 0.732727 0.285224 0.100 Uiso 1 1 calc R . . . .
C20A C 0.7495(14) 0.7594(8) 0.4488(6) 0.069(4) Uani 1 1 d . . . . .
H20A H 0.739001 0.719883 0.486254 0.082 Uiso 1 1 calc R . . . .
C37 C 0.6791(10) 0.6354(8) 0.0713(5) 0.052(3) Uani 1 1 d . . . . .
H37A H 0.629381 0.692593 0.079527 0.077 Uiso 1 1 calc R . . . .
H37B H 0.751710 0.616442 0.091561 0.077 Uiso 1 1 calc R . . . .
H37C H 0.697851 0.640375 0.026884 0.077 Uiso 1 1 calc R . . . .
C16 C 0.8697(10) 0.3820(9) 0.4621(5) 0.059(3) Uani 1 1 d . . . . .
H16A H 0.883443 0.329214 0.446252 0.088 Uiso 1 1 calc R . . . .
H16B H 0.944847 0.386767 0.467979 0.088 Uiso 1 1 calc R . . . .
H16C H 0.822188 0.377925 0.501542 0.088 Uiso 1 1 calc R . . . .
C32A C 0.8498(9) 0.9914(8) 0.0450(5) 0.044(3) Uani 1 1 d . . . . .
H32A H 0.918303 0.968819 0.019693 0.053 Uiso 1 1 calc R . . . .
C7A C 0.3228(11) 0.8800(9) 0.1720(6) 0.061(3) Uani 1 1 d . U . . .
C34A C 0.6985(12) 1.1149(8) 0.0725(5) 0.052(3) Uani 1 1 d . . . . .
H34A H 0.663482 1.176819 0.066413 0.063 Uiso 1 1 calc R . . . .
C29 C 1.1943(12) 0.4195(9) 0.0848(6) 0.070(4) Uani 1 1 d . . . . .
H29D H 1.160410 0.404778 0.054092 0.105 Uiso 1 1 calc R . . . .
H29E H 1.241273 0.457634 0.064132 0.105 Uiso 1 1 calc R . . . .
H29F H 1.244224 0.365419 0.109141 0.105 Uiso 1 1 calc R . . . .
C12A C 0.3801(13) 0.9362(9) 0.1242(7) 0.081(5) Uani 1 1 d . . . . .
H12A H 0.415955 0.965437 0.145808 0.097 Uiso 1 1 calc R . . . .
C26A C 0.4975(16) 0.8457(10) 0.5032(6) 0.090(5) Uani 1 1 d . . . . .
H26D H 0.507756 0.903692 0.494933 0.135 Uiso 1 1 calc R . . . .
H26E H 0.415509 0.850786 0.517260 0.135 Uiso 1 1 calc R . . . .
H26F H 0.547915 0.805558 0.535061 0.135 Uiso 1 1 calc R . . . .
C25 C 1.1857(9) 0.3789(8) 0.3841(5) 0.049(3) Uani 1 1 d . . . . .
H25D H 1.156475 0.368468 0.427485 0.074 Uiso 1 1 calc R . . . .
H25E H 1.178126 0.334506 0.364914 0.074 Uiso 1 1 calc R . . . .
H25F H 1.268285 0.375312 0.380843 0.074 Uiso 1 1 calc R . . . .
C13 C 0.5803(10) 0.2582(8) 0.3178(5) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.585680 0.224976 0.286535 0.072 Uiso 1 1 calc R . . . .
H13B H 0.631242 0.220779 0.350184 0.072 Uiso 1 1 calc R . . . .
H13C H 0.499193 0.277041 0.335546 0.072 Uiso 1 1 calc R . . . .
C40 C 0.8998(9) 0.2012(6) 0.1940(5) 0.043(3) Uani 1 1 d . . . . .
H40D H 0.961585 0.162927 0.220623 0.064 Uiso 1 1 calc R . . . .
H40E H 0.826872 0.222201 0.219237 0.064 Uiso 1 1 calc R . . . .
H40F H 0.887666 0.168288 0.166529 0.064 Uiso 1 1 calc R . . . .
C15A C 0.2941(10) 0.7900(9) 0.3442(8) 0.066(4) Uani 1 1 d . . . . .
H15A H 0.374889 0.789586 0.347943 0.079 Uiso 1 1 calc R . . . .
C11A C 0.2806(10) 0.8074(8) 0.2778(9) 0.069(4) Uani 1 1 d . . . . .
C9A C 0.2058(15) 0.7844(12) 0.1951(8) 0.091(5) Uani 1 1 d . U . . .
H9A H 0.161058 0.756923 0.181254 0.109 Uiso 1 1 calc R . . . .
C14A C 0.2916(17) 1.0103(9) 0.0810(9) 0.122(8) Uani 1 1 d . . . . .
H14D H 0.333665 1.045192 0.050534 0.183 Uiso 1 1 calc R . . . .
H14E H 0.253245 0.983638 0.059945 0.183 Uiso 1 1 calc R . . . .
H14F H 0.232365 1.048327 0.105536 0.183 Uiso 1 1 calc R . . . .
C8A C 0.2552(13) 0.8334(11) 0.1533(8) 0.084(5) Uani 1 1 d . U . . .
H8A H 0.247945 0.839206 0.111010 0.101 Uiso 1 1 calc R . . . .
C16A C 0.2867(13) 0.7005(10) 0.3765(8) 0.097(6) Uani 1 1 d . . . . .
H16D H 0.295999 0.690966 0.420339 0.146 Uiso 1 1 calc R . . . .
H16E H 0.210348 0.696831 0.371627 0.146 Uiso 1 1 calc R . . . .
H16F H 0.348978 0.655446 0.358706 0.146 Uiso 1 1 calc R . . . .
C37A C 0.8218(15) 0.8026(9) 0.0473(9) 0.110(7) Uani 1 1 d . . . . .
H37D H 0.736135 0.821456 0.049045 0.165 Uiso 1 1 calc R . . . .
H37E H 0.852877 0.826825 0.006404 0.165 Uiso 1 1 calc R . . . .
H37F H 0.852535 0.738313 0.055432 0.165 Uiso 1 1 calc R . . . .
C38A C 0.9900(10) 0.8053(11) 0.0912(9) 0.101(6) Uani 1 1 d . . . . .
H38D H 1.014947 0.826189 0.121998 0.151 Uiso 1 1 calc R . . . .
H38E H 1.020169 0.741039 0.099152 0.151 Uiso 1 1 calc R . . . .
H38F H 1.020510 0.829551 0.050123 0.151 Uiso 1 1 calc R . . . .
C13A C 0.4760(17) 0.8859(10) 0.0840(7) 0.106(7) Uani 1 1 d . . . . .
H13D H 0.509864 0.926591 0.053663 0.159 Uiso 1 1 calc R . . . .
H13E H 0.537001 0.842671 0.109348 0.159 Uiso 1 1 calc R . . . .
H13F H 0.443773 0.855496 0.062655 0.159 Uiso 1 1 calc R . . . .
C17A C 0.2096(12) 0.8587(10) 0.3780(9) 0.102(7) Uani 1 1 d . . . . .
H17D H 0.224852 0.841896 0.421429 0.153 Uiso 1 1 calc R . . . .
H17E H 0.220577 0.915943 0.359815 0.153 Uiso 1 1 calc R . . . .
H17F H 0.128938 0.862420 0.374392 0.153 Uiso 1 1 calc R . . . .
C100 C 1.0560(12) 0.0036(11) 0.4901(8) 0.089(5) Uani 1 1 d . . . . .
H10B H 1.109386 -0.050089 0.513900 0.107 Uiso 1 1 calc R . . . .
H10C H 1.069285 -0.004546 0.447229 0.107 Uiso 1 1 calc R . . . .
C101 C 1.1034(16) 0.0684(11) 0.4884(10) 0.116(7) Uani 1 1 d . . . . .
H10D H 1.091184 0.076019 0.531367 0.139 Uiso 1 1 calc R . . . .
H10E H 1.049484 0.122310 0.465059 0.139 Uiso 1 1 calc R . . . .
C102 C 1.2154(16) 0.0755(16) 0.4679(11) 0.150(10) Uani 1 1 d . . . . .
H10F H 1.218607 0.131272 0.473585 0.225 Uiso 1 1 calc R . . . .
H10G H 1.274024 0.026636 0.491463 0.225 Uiso 1 1 calc R . . . .
H10H H 1.231708 0.073611 0.424175 0.225 Uiso 1 1 calc R . . . .


_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
U1A I1 3.2316(7) . ?
U1A I1A 3.2849(6) . ?
U1A O1A 2.115(6) . ?
U1A N2A 2.383(7) . ?
U1A N1A 2.426(7) . ?
U1 I1 3.2669(6) . ?
U1 I1A 3.2270(7) . ?
U1 N2 2.450(7) . ?
U1 O1 2.133(6) . ?
U1 N1 2.380(8) . ?
U1 C6 3.038(8) . ?
N2 C3 1.289(11) . ?
N2 C18 1.469(12) . ?
O1 C30 1.375(10) . ?
O1A C30A 1.375(11) . ?
N1 C6 1.436(11) . ?
N1 C1 1.328(12) . ?
C11 C6 1.424(12) . ?
C11 C10 1.385(13) . ?
C11 C15 1.522(13) . ?
C3 C2 1.449(13) . ?
C3 C5 1.473(12) . ?
N2A C3A 1.327(11) . ?
N2A C18A 1.438(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C1 1.510(13) . ?
C12 H12 1.0000 . ?
C12 C7 1.523(13) . ?
C12 C14 1.533(13) . ?
C12 C13 1.541(15) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(13) . ?
C20 C21 1.391(15) . ?
C2 H2 0.9500 . ?
C2 C1 1.401(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.499(15) . ?
N1A C6A 1.462(13) . ?
N1A C1A 1.281(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.398(12) . ?
C23A C18A 1.413(14) . ?
C23A C27A 1.516(14) . ?
C23A C22A 1.412(14) . ?
C3A C2A 1.403(13) . ?
C3A C5A 1.511(12) . ?
C36A H36A 1.0000 . ?
C36A C31A 1.509(15) . ?
C36A C37A 1.493(17) . ?
C36A C38A 1.507(15) . ?
C18A C19A 1.405(13) . ?
C6A C7A 1.384(16) . ?
C6A C11A 1.413(19) . ?
C31 C30 1.418(12) . ?
C31 C36 1.503(13) . ?
C31 C32 1.373(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(13) . ?
C7 C8 1.404(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(13) . ?
C19 C18 1.416(12) . ?
C19 C24 1.498(13) . ?
C30 C35 1.404(13) . ?
C39 H39 1.0000 . ?
C39 C35 1.511(13) . ?
C39 C41 1.533(14) . ?
C39 C40 1.512(14) . ?
C1A C4A 1.530(14) . ?
C1A C2A 1.474(13) . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C15 H15 1.0000 . ?
C15 C17 1.515(15) . ?
C15 C16 1.499(15) . ?
C2A H2A 0.9500 . ?
C23 C18 1.415(13) . ?
C23 C22 1.399(14) . ?
C23 C27 1.521(14) . ?
C30A C31A 1.412(13) . ?
C30A C35A 1.400(14) . ?
C35 C34 1.385(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(15) . ?
C36 H36 1.0000 . ?
C36 C38 1.507(13) . ?
C36 C37 1.479(15) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C27A 1.544(16) . ?
C24 H24 1.0000 . ?
C24 C25 1.560(14) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.535(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.556(15) . ?
C31A C32A 1.399(14) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.499(17) . ?
C24A C19A 1.531(17) . ?
C24A C26A 1.523(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 H9 0.9500 . ?
C22 H22 0.9500 . ?
C39A H39A 1.0000 . ?
C39A C35A 1.496(15) . ?
C39A C41A 1.526(16) . ?
C39A C40A 1.513(15) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C19A C20A 1.396(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.363(14) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.388(17) . ?
C21A C20A 1.359(19) . ?
C27 H27 1.0000 . ?
C27 C29 1.498(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(14) . ?
C22A H22A 0.9500 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C35A C34A 1.403(15) . ?
C33 H33 0.9500 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C33A H33A 0.9500 . ?
C33A C32A 1.366(16) . ?
C33A C34A 1.379(17) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.413(17) . ?
C10A C9A 1.37(2) . ?
C20A H20A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C32A H32A 0.9500 . ?
C7A C12A 1.49(2) . ?
C7A C8A 1.474(19) . ?
C34A H34A 0.9500 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C12A H12A 1.0000 . ?
C12A C14A 1.565(16) . ?
C12A C13A 1.50(2) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25 H25D 0.9800 . ?
C25 H25E 0.9800 . ?
C25 H25F 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C15A H15A 1.0000 . ?
C15A C11A 1.48(2) . ?
C15A C16A 1.506(19) . ?
C15A C17A 1.523(17) . ?
C9A H9A 0.9500 . ?
C9A C8A 1.29(2) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C8A H8A 0.9500 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C100 C100 1.40(3) 2_756 ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 C101 1.38(2) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.40(2) . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 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
I1 U1A I1A 76.036(16) . . ?
O1A U1A I1 128.37(17) . . ?
O1A U1A I1A 98.45(17) . . ?
O1A U1A N2A 98.3(2) . . ?
O1A U1A N1A 96.5(3) . . ?
N2A U1A I1 132.50(17) . . ?
N2A U1A I1A 109.14(16) . . ?
N2A U1A N1A 72.7(2) . . ?
N1A U1A I1 91.37(19) . . ?
N1A U1A I1A 164.5(2) . . ?
I1A U1 I1 76.351(16) . . ?
N2 U1 I1 162.99(17) . . ?
N2 U1 I1A 90.38(17) . . ?
N2 U1 C6 97.6(2) . . ?
O1 U1 I1 97.39(16) . . ?
O1 U1 I1A 137.65(17) . . ?
O1 U1 N2 99.6(2) . . ?
O1 U1 N1 96.0(2) . . ?
O1 U1 C6 102.9(2) . . ?
N1 U1 I1 106.64(17) . . ?
N1 U1 I1A 126.09(18) . . ?
N1 U1 N2 72.5(2) . . ?
N1 U1 C6 27.5(2) . . ?
C6 U1 I1 79.37(16) . . ?
C6 U1 I1A 116.45(17) . . ?
U1A I1 U1 103.047(17) . . ?
U1 I1A U1A 102.747(17) . . ?
C3 N2 U1 130.2(6) . . ?
C3 N2 C18 114.0(7) . . ?
C18 N2 U1 114.2(5) . . ?
C30 O1 U1 175.2(6) . . ?
C30A O1A U1A 170.9(6) . . ?
C6 N1 U1 102.7(5) . . ?
C1 N1 U1 134.0(6) . . ?
C1 N1 C6 123.1(8) . . ?
C6 C11 C15 120.1(8) . . ?
C10 C11 C6 118.8(9) . . ?
C10 C11 C15 121.1(9) . . ?
N2 C3 C2 121.5(8) . . ?
N2 C3 C5 123.4(9) . . ?
C2 C3 C5 115.1(8) . . ?
C3A N2A U1A 134.4(6) . . ?
C3A N2A C18A 120.9(7) . . ?
C18A N2A U1A 104.6(5) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C14 112.3(9) . . ?
C7 C12 C13 110.2(8) . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 110.1(9) . . ?
C13 C12 H12 108.0 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(10) . . ?
C21 C20 H20 120.1 . . ?
C3 C2 H2 115.5 . . ?
C1 C2 C3 129.1(8) . . ?
C1 C2 H2 115.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C6A N1A U1A 113.5(6) . . ?
C1A N1A U1A 131.7(6) . . ?
C1A N1A C6A 114.1(8) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 U1 49.8(4) . . ?
C11 C6 U1 102.0(6) . . ?
C11 C6 N1 117.8(7) . . ?
C7 C6 U1 109.9(6) . . ?
C7 C6 N1 121.4(8) . . ?
C7 C6 C11 120.3(8) . . ?
C18A C23A C27A 121.4(8) . . ?
C22A C23A C18A 117.6(10) . . ?
C22A C23A C27A 120.8(10) . . ?
N2A C3A C2A 121.9(8) . . ?
N2A C3A C5A 122.1(8) . . ?
C2A C3A C5A 115.9(9) . . ?
C31A C36A H36A 107.4 . . ?
C37A C36A H36A 107.4 . . ?
C37A C36A C31A 112.5(9) . . ?
C37A C36A C38A 108.7(11) . . ?
C38A C36A H36A 107.4 . . ?
C38A C36A C31A 113.0(10) . . ?
C23A C18A N2A 119.6(8) . . ?
C19A C18A N2A 118.0(8) . . ?
C19A C18A C23A 121.9(9) . . ?
C7A C6A N1A 118.9(11) . . ?
C7A C6A C11A 122.1(12) . . ?
C11A C6A N1A 118.9(11) . . ?
C30 C31 C36 120.2(8) . . ?
C32 C31 C30 117.2(9) . . ?
C32 C31 C36 122.6(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(9) . . ?
C9 C10 H10 119.6 . . ?
C6 C7 C12 122.5(8) . . ?
C6 C7 C8 118.6(9) . . ?
C8 C7 C12 118.9(8) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(9) . . ?
C9 C8 H8 119.5 . . ?
C20 C19 C18 118.4(9) . . ?
C20 C19 C24 120.3(9) . . ?
C18 C19 C24 121.3(8) . . ?
O1 C30 C31 118.5(8) . . ?
O1 C30 C35 120.1(8) . . ?
C35 C30 C31 121.3(8) . . ?
C35 C39 H39 108.0 . . ?
C35 C39 C41 110.7(8) . . ?
C35 C39 C40 111.7(8) . . ?
C41 C39 H39 108.0 . . ?
C40 C39 H39 108.0 . . ?
C40 C39 C41 110.3(9) . . ?
N1A C1A C4A 126.8(9) . . ?
N1A C1A C2A 122.9(8) . . ?
C2A C1A C4A 110.3(9) . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C11 C15 H15 106.4 . . ?
C17 C15 C11 114.8(9) . . ?
C17 C15 H15 106.4 . . ?
C16 C15 C11 110.9(9) . . ?
C16 C15 H15 106.4 . . ?
C16 C15 C17 111.2(9) . . ?
C3A C2A C1A 126.8(9) . . ?
C3A C2A H2A 116.6 . . ?
C1A C2A H2A 116.6 . . ?
C18 C23 C27 123.2(9) . . ?
C22 C23 C18 118.0(9) . . ?
C22 C23 C27 118.8(9) . . ?
O1A C30A C31A 118.8(9) . . ?
O1A C30A C35A 119.6(9) . . ?
C35A C30A C31A 121.6(9) . . ?
C19 C18 N2 118.8(8) . . ?
C23 C18 N2 119.8(8) . . ?
C23 C18 C19 121.2(8) . . ?
C30 C35 C39 122.2(8) . . ?
C34 C35 C30 117.5(8) . . ?
C34 C35 C39 120.1(9) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.1(9) . . ?
C22 C21 H21 118.9 . . ?
C31 C36 H36 106.2 . . ?
C31 C36 C38 115.2(8) . . ?
C38 C36 H36 106.2 . . ?
C37 C36 C31 113.2(8) . . ?
C37 C36 H36 106.2 . . ?
C37 C36 C38 109.1(9) . . ?
N1 C1 C4 121.2(9) . . ?
N1 C1 C2 120.9(9) . . ?
C2 C1 C4 117.9(9) . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
C26 C24 H24 106.6 . . ?
C26 C24 C25 108.3(9) . . ?
C19 C24 C26 114.7(9) . . ?
C19 C24 H24 106.6 . . ?
C19 C24 C25 113.5(9) . . ?
C25 C24 H24 106.6 . . ?
C23A C27A C29A 114.0(9) . . ?
C23A C27A H27A 108.4 . . ?
C23A C27A C28A 108.5(10) . . ?
C29A C27A H27A 108.4 . . ?
C28A C27A C29A 109.0(9) . . ?
C28A C27A H27A 108.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
C30A C31A C36A 121.9(9) . . ?
C32A C31A C36A 120.7(9) . . ?
C32A C31A C30A 117.3(10) . . ?
C25A C24A H24A 107.0 . . ?
C25A C24A C19A 114.0(11) . . ?
C25A C24A C26A 110.4(10) . . ?
C19A C24A H24A 107.0 . . ?
C26A C24A H24A 107.0 . . ?
C26A C24A C19A 111.1(11) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(9) . . ?
C8 C9 H9 119.8 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(10) . . ?
C21 C22 H22 119.9 . . ?
C35A C39A H39A 107.4 . . ?
C35A C39A C41A 111.2(9) . . ?
C35A C39A C40A 113.1(10) . . ?
C41A C39A H39A 107.4 . . ?
C40A C39A H39A 107.4 . . ?
C40A C39A C41A 110.0(10) . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C18A C19A C24A 123.0(10) . . ?
C20A C19A C18A 117.9(11) . . ?
C20A C19A C24A 118.9(11) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.9(10) . . ?
C33 C34 H34 119.1 . . ?
C22A C21A H21A 119.1 . . ?
C20A C21A H21A 119.1 . . ?
C20A C21A C22A 121.8(10) . . ?
C23 C27 C28 109.3(9) . . ?
C23 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 C23 113.3(10) . . ?
C29 C27 C28 110.9(10) . . ?
C29 C27 H27 107.7 . . ?
C31 C32 H32 118.9 . . ?
C33 C32 C31 122.3(9) . . ?
C33 C32 H32 118.9 . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A C23A 119.7(11) . . ?
C21A C22A H22A 120.1 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C30A C35A C39A 122.7(9) . . ?
C30A C35A C34A 118.0(10) . . ?
C34A C35A C39A 119.2(10) . . ?
C34 C33 C32 119.8(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C3A C5A H5AA 109.5 . . ?
C3A C5A H5AB 109.5 . . ?
C3A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C32A C33A H33A 119.9 . . ?
C32A C33A C34A 120.2(11) . . ?
C34A C33A H33A 119.9 . . ?
C39A C40A H40A 109.5 . . ?
C39A C40A H40B 109.5 . . ?
C39A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C11A C10A H10A 121.6 . . ?
C9A C10A H10A 121.6 . . ?
C9A C10A C11A 116.8(17) . . ?
C19A C20A H20A 119.5 . . ?
C21A C20A C19A 121.0(12) . . ?
C21A C20A H20A 119.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C31A C32A H32A 119.1 . . ?
C33A C32A C31A 121.9(10) . . ?
C33A C32A H32A 119.1 . . ?
C6A C7A C12A 124.3(12) . . ?
C6A C7A C8A 116.1(13) . . ?
C8A C7A C12A 119.6(12) . . ?
C35A C34A H34A 119.5 . . ?
C33A C34A C35A 120.9(11) . . ?
C33A C34A H34A 119.5 . . ?
C27 C29 H29D 109.5 . . ?
C27 C29 H29E 109.5 . . ?
C27 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C7A C12A H12A 107.5 . . ?
C7A C12A C14A 112.8(14) . . ?
C7A C12A C13A 113.7(12) . . ?
C14A C12A H12A 107.5 . . ?
C13A C12A H12A 107.5 . . ?
C13A C12A C14A 107.5(13) . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C25 H25D 109.5 . . ?
C24 C25 H25E 109.5 . . ?
C24 C25 H25F 109.5 . . ?
H25D C25 H25E 109.5 . . ?
H25D C25 H25F 109.5 . . ?
H25E C25 H25F 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C11A C15A H15A 106.8 . . ?
C11A C15A C16A 111.4(12) . . ?
C11A C15A C17A 115.1(14) . . ?
C16A C15A H15A 106.8 . . ?
C16A C15A C17A 109.4(12) . . ?
C17A C15A H15A 106.8 . . ?
C6A C11A C10A 119.0(16) . . ?
C6A C11A C15A 121.4(11) . . ?
C10A C11A C15A 119.6(14) . . ?
C10A C9A H9A 116.7 . . ?
C8A C9A C10A 126.5(18) . . ?
C8A C9A H9A 116.7 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A C7A 119.3(16) . . ?
C9A C8A H8A 120.4 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C15A C17A H17D 109.5 . . ?
C15A C17A H17E 109.5 . . ?
C15A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C100 C100 H10B 104.3 2_756 . ?
C100 C100 H10C 104.3 2_756 . ?
H10B C100 H10C 105.6 . . ?
C101 C100 C100 132(2) . 2_756 ?
C101 C100 H10B 104.3 . . ?
C101 C100 H10C 104.3 . . ?
C100 C101 H10D 104.3 . . ?
C100 C101 H10E 104.3 . . ?
C100 C101 C102 131.6(19) . . ?
H10D C101 H10E 105.6 . . ?
C102 C101 H10D 104.3 . . ?
C102 C101 H10E 104.3 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
