# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_uimnhc
_database_code_depnum_ccdc_archive 'CCDC 1958453'
loop_
_audit_author_name
_audit_author_address
'Munendra Yadav'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        UImNHC
_chemical_formula_moiety         'C69 H82 N5 U, C4 H10 O2'
_chemical_formula_sum            'C73 H92 N5 O2 U'
_chemical_formula_weight         1309.54
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2857(9)
_cell_length_b                   13.9411(8)
_cell_length_c                   20.5686(15)
_cell_angle_alpha                103.573(2)
_cell_angle_beta                 95.666(3)
_cell_angle_gamma                116.252(2)
_cell_volume                     3230.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.476
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1295 before and 0.0695 after correction. The Ratio of minimum to maximum transmission is 0.8141. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66213
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.531
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      99.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                14867
_reflns_number_total             18595
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.505
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         18595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+3.3021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1133
_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.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C33(H33), C40(H40), C48(H48), C55(H55), C60(H60), C67(H67)
2.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C72(H72A,H72B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16), C17(H17), C26(H26),
 C27(H27), C28(H28), C29(H29), C36(H36), C37(H37), C38(H38), C44(H44), C45(H45),
  C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.77004(2) 0.57781(2) 0.18474(2) 0.01389(5) Uani 1 1 d . . . . .
N1 N 0.8407(3) 0.7771(3) 0.20226(18) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.8668(3) 0.4711(3) 0.15853(18) 0.0160(7) Uani 1 1 d . . . . .
N3 N 0.6535(3) 0.5118(3) 0.24908(18) 0.0169(7) Uani 1 1 d . . . . .
N4 N 0.5711(3) 0.4861(3) 0.34840(19) 0.0207(8) Uani 1 1 d . . . . .
N5 N 0.4744(3) 0.3532(3) 0.24941(18) 0.0178(7) Uani 1 1 d . . . . .
C1 C 0.9488(5) 0.8935(4) 0.4159(3) 0.0324(11) Uani 1 1 d . . . . .
H1A H 1.030074 0.933151 0.440560 0.049 Uiso 1 1 calc GR . . . .
H1B H 0.901250 0.849993 0.442814 0.049 Uiso 1 1 calc GR . . . .
H1C H 0.924891 0.948440 0.409344 0.049 Uiso 1 1 calc GR . . . .
C2 C 0.9335(4) 0.8139(4) 0.3457(2) 0.0205(9) Uani 1 1 d . . . . .
H2 H 0.850437 0.776277 0.321310 0.025 Uiso 1 1 calc R . . . .
C3 C 0.9612(5) 0.7219(4) 0.3565(3) 0.0299(11) Uani 1 1 d . . . . .
H3A H 0.950307 0.670056 0.311779 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.909561 0.680339 0.382586 0.045 Uiso 1 1 calc GR . . . .
H3C H 1.041428 0.756814 0.382163 0.045 Uiso 1 1 calc GR . . . .
C4 C 1.0046(4) 0.8777(3) 0.3021(2) 0.0190(8) Uani 1 1 d . . . . .
C5 C 1.1210(4) 0.9550(4) 0.3301(2) 0.0227(9) Uani 1 1 d . . . . .
H5 H 1.156077 0.960313 0.374255 0.027 Uiso 1 1 calc R . . . .
C6 C 1.1866(4) 1.0241(4) 0.2953(3) 0.0241(10) Uani 1 1 d . . . . .
H6 H 1.265758 1.076206 0.315426 0.029 Uiso 1 1 calc R . . . .
C7 C 1.1365(4) 1.0169(4) 0.2312(2) 0.0234(9) Uani 1 1 d . . . . .
H7 H 1.181173 1.066663 0.208172 0.028 Uiso 1 1 calc R . . . .
C8 C 1.0219(4) 0.9384(3) 0.1994(2) 0.0183(8) Uani 1 1 d . . . . .
C9 C 0.9549(4) 0.8659(3) 0.2347(2) 0.0166(8) Uani 1 1 d . . . . .
C10 C 0.9742(4) 0.9316(3) 0.1263(2) 0.0197(9) Uani 1 1 d . . . . .
H10 H 0.889681 0.877370 0.113585 0.024 Uiso 1 1 calc R . . . .
C11 C 0.9886(5) 1.0445(4) 0.1219(3) 0.0314(11) Uani 1 1 d . . . . .
H11A H 1.070909 1.098618 0.131968 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.952670 1.072564 0.155477 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.951410 1.034809 0.075543 0.047 Uiso 1 1 calc GR . . . .
C12 C 1.0291(4) 0.8856(4) 0.0750(3) 0.0280(10) Uani 1 1 d . . . . .
H12A H 0.994044 0.877614 0.028465 0.042 Uiso 1 1 calc GR . . . .
H12B H 1.016400 0.811924 0.077539 0.042 Uiso 1 1 calc GR . . . .
H12C H 1.112096 0.937560 0.085781 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.7581(4) 0.8070(3) 0.1808(2) 0.0173(8) Uani 1 1 d . . . . .
C14 C 0.7635(4) 0.9108(4) 0.2121(2) 0.0217(9) Uani 1 1 d . . . . .
H14 H 0.829916 0.967904 0.246423 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6737(5) 0.9307(4) 0.1937(3) 0.0318(11) Uani 1 1 d . . . . .
H15 H 0.679405 1.001591 0.215499 0.038 Uiso 1 1 calc R . . . .
C16 C 0.5751(5) 0.8493(4) 0.1441(3) 0.0333(12) Uani 1 1 d . . . . .
H16 H 0.512342 0.862850 0.133331 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5695(4) 0.7477(4) 0.1102(3) 0.0275(10) Uani 1 1 d . . . . .
H17 H 0.502932 0.692069 0.075498 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6603(4) 0.7267(3) 0.1267(2) 0.0185(8) Uani 1 1 d . . . . .
C19 C 0.6610(4) 0.6218(3) 0.0891(2) 0.0184(8) Uani 1 1 d . . . . .
C20 C 0.5767(4) 0.5130(4) 0.0872(2) 0.0205(9) Uani 1 1 d . . . . .
C21 C 0.5989(4) 0.4214(3) 0.0679(2) 0.0174(8) Uani 1 1 d . . . . .
C22 C 0.7033(4) 0.4358(3) 0.0518(2) 0.0146(8) Uani 1 1 d . . . . .
C23 C 0.7796(4) 0.5414(3) 0.0443(2) 0.0177(8) Uani 1 1 d . . . . .
C24 C 0.7585(4) 0.6319(3) 0.0626(2) 0.0170(8) Uani 1 1 d . . . . .
C25 C 0.7432(4) 0.3507(3) 0.0474(2) 0.0162(8) Uani 1 1 d . . . . .
C26 C 0.6998(4) 0.2539(3) -0.0083(2) 0.0197(9) Uani 1 1 d . . . . .
H26 H 0.639957 0.238530 -0.044955 0.024 Uiso 1 1 calc R . . . .
C27 C 0.7435(4) 0.1785(4) -0.0110(3) 0.0242(10) Uani 1 1 d . . . . .
H27 H 0.712249 0.110921 -0.048451 0.029 Uiso 1 1 calc R . . . .
C28 C 0.8332(4) 0.2047(4) 0.0421(2) 0.0247(10) Uani 1 1 d . . . . .
H28 H 0.864245 0.154677 0.040349 0.030 Uiso 1 1 calc R . . . .
C29 C 0.8787(4) 0.3016(4) 0.0974(2) 0.0230(9) Uani 1 1 d . . . . .
H29 H 0.942004 0.318501 0.132260 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8323(4) 0.3752(3) 0.1027(2) 0.0166(8) Uani 1 1 d . . . . .
C31 C 0.9651(4) 0.5062(4) 0.2121(2) 0.0178(8) Uani 1 1 d . . . . .
C32 C 1.0701(4) 0.6039(4) 0.2171(2) 0.0192(8) Uani 1 1 d . . . . .
C33 C 1.0826(4) 0.6604(3) 0.1608(2) 0.0191(8) Uani 1 1 d . . . . .
H33 H 1.012136 0.668497 0.150646 0.023 Uiso 1 1 calc R . . . .
C34 C 1.0884(4) 0.5878(4) 0.0942(2) 0.0251(10) Uani 1 1 d . . . . .
H34A H 1.158717 0.581138 0.101975 0.038 Uiso 1 1 calc GR . . . .
H34B H 1.089434 0.622993 0.058083 0.038 Uiso 1 1 calc GR . . . .
H34C H 1.020763 0.512699 0.079883 0.038 Uiso 1 1 calc GR . . . .
C35 C 1.1871(4) 0.7777(4) 0.1820(3) 0.0249(10) Uani 1 1 d . . . . .
H35A H 1.183775 0.824526 0.224630 0.037 Uiso 1 1 calc GR . . . .
H35B H 1.186492 0.811931 0.145549 0.037 Uiso 1 1 calc GR . . . .
H35C H 1.257945 0.771997 0.189459 0.037 Uiso 1 1 calc GR . . . .
C36 C 1.1602(4) 0.6471(4) 0.2746(2) 0.0228(9) Uani 1 1 d . . . . .
H36 H 1.229949 0.712993 0.278855 0.027 Uiso 1 1 calc R . . . .
C37 C 1.1504(4) 0.5961(4) 0.3256(3) 0.0283(10) Uani 1 1 d . . . . .
H37 H 1.212342 0.627620 0.364724 0.034 Uiso 1 1 calc R . . . .
C38 C 1.0496(4) 0.4988(4) 0.3192(3) 0.0255(10) Uani 1 1 d . . . . .
H38 H 1.043932 0.463140 0.353794 0.031 Uiso 1 1 calc R . . . .
C39 C 0.9567(4) 0.4524(4) 0.2631(2) 0.0206(9) Uani 1 1 d . . . . .
C40 C 0.8487(4) 0.3448(4) 0.2584(3) 0.0251(10) Uani 1 1 d . . . . .
H40 H 0.793595 0.320352 0.213625 0.030 Uiso 1 1 calc R . . . .
C41 C 0.7906(5) 0.3658(5) 0.3164(3) 0.0326(11) Uani 1 1 d . . . . .
H41A H 0.842891 0.388451 0.360738 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.719517 0.296605 0.311398 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.771877 0.425716 0.314297 0.049 Uiso 1 1 calc GR . . . .
C42 C 0.8783(5) 0.2500(4) 0.2602(3) 0.0379(13) Uani 1 1 d . . . . .
H42A H 0.911747 0.234773 0.221230 0.057 Uiso 1 1 calc GR . . . .
H42B H 0.807831 0.181625 0.257307 0.057 Uiso 1 1 calc GR . . . .
H42C H 0.933944 0.273324 0.303301 0.057 Uiso 1 1 calc GR . . . .
C43 C 0.5755(4) 0.4569(3) 0.2788(2) 0.0168(8) Uani 1 1 d . . . . .
C44 C 0.4714(4) 0.4036(4) 0.3591(3) 0.0251(10) Uani 1 1 d . . . . .
H44 H 0.449282 0.404418 0.401672 0.030 Uiso 1 1 calc R . . . .
C45 C 0.4131(4) 0.3236(4) 0.2990(2) 0.0230(9) Uani 1 1 d . . . . .
H45 H 0.341643 0.257533 0.291311 0.028 Uiso 1 1 calc R . . . .
C46 C 0.4187(4) 0.2970(3) 0.1771(2) 0.0192(8) Uani 1 1 d . . . . .
C47 C 0.3411(4) 0.3267(4) 0.1481(2) 0.0206(9) Uani 1 1 d . . . . .
C48 C 0.3118(4) 0.4136(4) 0.1896(3) 0.0263(10) Uani 1 1 d . . . . .
H48 H 0.366885 0.450722 0.235709 0.032 Uiso 1 1 calc R . . . .
C49 C 0.3260(6) 0.5063(5) 0.1581(3) 0.0487(17) Uani 1 1 d . . . . .
H49A H 0.408314 0.556798 0.163700 0.073 Uiso 1 1 calc GR . . . .
H49B H 0.290777 0.549057 0.181257 0.073 Uiso 1 1 calc GR . . . .
H49C H 0.288122 0.472443 0.109021 0.073 Uiso 1 1 calc GR . . . .
C50 C 0.1910(5) 0.3567(5) 0.2016(4) 0.0469(16) Uani 1 1 d . . . . .
H50A H 0.176821 0.413019 0.231773 0.070 Uiso 1 1 calc GR . . . .
H50B H 0.183913 0.299247 0.223346 0.070 Uiso 1 1 calc GR . . . .
H50C H 0.134227 0.321267 0.157519 0.070 Uiso 1 1 calc GR . . . .
C51 C 0.2826(4) 0.2672(4) 0.0795(3) 0.0252(10) Uani 1 1 d . . . . .
H51 H 0.229121 0.285222 0.058521 0.030 Uiso 1 1 calc R . . . .
C52 C 0.3005(4) 0.1824(4) 0.0412(3) 0.0270(10) Uani 1 1 d . . . . .
H52 H 0.260614 0.144140 -0.005648 0.032 Uiso 1 1 calc R . . . .
C53 C 0.3765(4) 0.1534(4) 0.0714(2) 0.0231(9) Uani 1 1 d . . . . .
H53 H 0.387562 0.094406 0.045188 0.028 Uiso 1 1 calc R . . . .
C54 C 0.4375(4) 0.2108(3) 0.1404(2) 0.0190(8) Uani 1 1 d . . . . .
C55 C 0.5207(4) 0.1787(4) 0.1741(2) 0.0216(9) Uani 1 1 d . . . . .
H55 H 0.585958 0.249471 0.207221 0.026 Uiso 1 1 calc R . . . .
C56 C 0.4625(5) 0.1002(4) 0.2156(3) 0.0334(12) Uani 1 1 d . . . . .
H56A H 0.436738 0.137788 0.251323 0.050 Uiso 1 1 calc GR . . . .
H56B H 0.517643 0.081392 0.237070 0.050 Uiso 1 1 calc GR . . . .
H56C H 0.395864 0.031032 0.184889 0.050 Uiso 1 1 calc GR . . . .
C57 C 0.5728(4) 0.1257(4) 0.1235(3) 0.0269(10) Uani 1 1 d . . . . .
H57A H 0.512553 0.051021 0.094186 0.040 Uiso 1 1 calc GR . . . .
H57B H 0.633990 0.118467 0.149052 0.040 Uiso 1 1 calc GR . . . .
H57C H 0.605175 0.173591 0.094794 0.040 Uiso 1 1 calc GR . . . .
C58 C 0.6413(4) 0.5902(4) 0.4033(2) 0.0223(9) Uani 1 1 d . . . . .
C59 C 0.6305(4) 0.6854(4) 0.4013(3) 0.0248(10) Uani 1 1 d . . . . .
C60 C 0.5617(4) 0.6878(4) 0.3395(3) 0.0287(11) Uani 1 1 d . . . . .
H60 H 0.556806 0.629194 0.298567 0.034 Uiso 1 1 calc R . . . .
C61 C 0.6176(5) 0.8006(5) 0.3254(4) 0.0459(15) Uani 1 1 d . . . . .
H61A H 0.613026 0.857721 0.361351 0.069 Uiso 1 1 calc GR . . . .
H61B H 0.577044 0.793141 0.280554 0.069 Uiso 1 1 calc GR . . . .
H61C H 0.698745 0.823286 0.325285 0.069 Uiso 1 1 calc GR . . . .
C62 C 0.4400(5) 0.6576(5) 0.3463(3) 0.0402(13) Uani 1 1 d . . . . .
H62A H 0.402602 0.582966 0.352298 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.396414 0.656866 0.304661 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.441917 0.713456 0.386260 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.6814(5) 0.7774(4) 0.4614(3) 0.0342(12) Uani 1 1 d . . . . .
H63 H 0.675903 0.843345 0.462116 0.041 Uiso 1 1 calc R . . . .
C64 C 0.7397(5) 0.7743(4) 0.5199(3) 0.0388(14) Uani 1 1 d . . . . .
H64 H 0.771038 0.837009 0.560557 0.047 Uiso 1 1 calc R . . . .
C65 C 0.7527(5) 0.6831(5) 0.5201(3) 0.0379(13) Uani 1 1 d . . . . .
H65 H 0.795207 0.683778 0.560355 0.045 Uiso 1 1 calc R . . . .
C66 C 0.7038(4) 0.5875(4) 0.4614(2) 0.0277(10) Uani 1 1 d . . . . .
C67 C 0.7176(5) 0.4860(4) 0.4643(3) 0.0335(12) Uani 1 1 d . . . . .
H67 H 0.687575 0.430758 0.416979 0.040 Uiso 1 1 calc R . . . .
C68 C 0.8442(6) 0.5194(5) 0.4884(3) 0.0448(15) Uani 1 1 d . . . . .
H68A H 0.888807 0.557882 0.458581 0.067 Uiso 1 1 calc GR . . . .
H68B H 0.851402 0.451750 0.486260 0.067 Uiso 1 1 calc GR . . . .
H68C H 0.873876 0.569950 0.535869 0.067 Uiso 1 1 calc GR . . . .
C69 C 0.6480(6) 0.4283(5) 0.5121(3) 0.0482(16) Uani 1 1 d . . . . .
H69A H 0.671780 0.483070 0.557915 0.072 Uiso 1 1 calc GR . . . .
H69B H 0.662228 0.366207 0.515427 0.072 Uiso 1 1 calc GR . . . .
H69C H 0.565566 0.398906 0.493468 0.072 Uiso 1 1 calc GR . . . .
H20 H 0.503(4) 0.503(3) 0.106(2) 0.010(11) Uiso 1 1 d . . . . .
H21 H 0.544(4) 0.352(4) 0.073(3) 0.019(12) Uiso 1 1 d . . . . .
H23 H 0.847(4) 0.544(4) 0.028(3) 0.016(12) Uiso 1 1 d . . . . .
H24 H 0.818(4) 0.704(4) 0.058(3) 0.024(13) Uiso 1 1 d . . . . .
O1 O 0.4782(10) 0.0764(9) 0.4114(6) 0.175(4) Uani 1 1 d . . . . .
O2 O 0.8000(12) 0.1475(10) 0.4659(7) 0.196(5) Uiso 1 1 d . . . . .
C70 C 0.4271(9) -0.0366(8) 0.3566(5) 0.091(3) Uani 1 1 d . . . . .
H70A H 0.485594 -0.039461 0.331784 0.136 Uiso 1 1 calc GR . . . .
H70B H 0.360953 -0.047207 0.324243 0.136 Uiso 1 1 calc GR . . . .
H70C H 0.401788 -0.096457 0.378106 0.136 Uiso 1 1 calc GR . . . .
C71 C 0.5982(10) 0.0996(9) 0.4551(6) 0.103(4) Uani 1 1 d . . . . .
H71A H 0.620892 0.160769 0.498588 0.124 Uiso 1 1 calc R . . . .
H71B H 0.585467 0.031074 0.467109 0.124 Uiso 1 1 calc R . . . .
C72 C 0.6914(8) 0.1297(7) 0.4220(5) 0.079(3) Uani 1 1 d . . . . .
H72A H 0.706744 0.199710 0.411146 0.094 Uiso 1 1 calc R . . . .
H72B H 0.669452 0.069483 0.378152 0.094 Uiso 1 1 calc R . . . .
C73 C 0.9001(10) 0.1749(10) 0.4304(6) 0.110(4) Uani 1 1 d . . . . .
H73A H 0.877673 0.113774 0.387646 0.165 Uiso 1 1 calc GR . . . .
H73B H 0.967112 0.183394 0.460837 0.165 Uiso 1 1 calc GR . . . .
H73C H 0.920020 0.245294 0.419869 0.165 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 N1 2.426(3) . ?
U1 N2 2.368(3) . ?
U1 N3 2.170(3) . ?
U1 C19 2.672(4) . ?
U1 C20 2.741(4) . ?
U1 C21 2.789(4) . ?
U1 C22 2.758(4) . ?
U1 C23 2.840(4) . ?
U1 C24 2.797(4) . ?
N1 C9 1.425(5) . ?
N1 C13 1.403(5) . ?
N2 C30 1.397(5) . ?
N2 C31 1.435(5) . ?
N3 C43 1.295(5) . ?
N4 C43 1.408(5) . ?
N4 C44 1.398(6) . ?
N4 C58 1.441(6) . ?
N5 C43 1.404(5) . ?
N5 C45 1.393(5) . ?
N5 C46 1.447(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.533(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.537(6) . ?
C2 C4 1.513(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.394(6) . ?
C4 C9 1.414(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(6) . ?
C8 C9 1.421(6) . ?
C8 C10 1.536(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(6) . ?
C10 C12 1.518(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(6) . ?
C13 C18 1.422(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(6) . ?
C18 C19 1.490(6) . ?
C19 C20 1.421(6) . ?
C19 C24 1.417(6) . ?
C20 C21 1.411(6) . ?
C20 H20 1.05(4) . ?
C21 C22 1.397(6) . ?
C21 H21 0.95(5) . ?
C22 C23 1.427(5) . ?
C22 C25 1.488(5) . ?
C23 C24 1.386(6) . ?
C23 H23 0.97(5) . ?
C24 H24 1.00(5) . ?
C25 C26 1.386(6) . ?
C25 C30 1.416(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.401(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.402(6) . ?
C31 C32 1.427(6) . ?
C31 C39 1.411(6) . ?
C32 C33 1.529(6) . ?
C32 C36 1.394(6) . ?
C33 H33 1.0000 . ?
C33 C34 1.532(6) . ?
C33 C35 1.526(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.384(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(6) . ?
C39 C40 1.523(6) . ?
C40 H40 1.0000 . ?
C40 C41 1.524(7) . ?
C40 C42 1.543(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.330(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.402(6) . ?
C46 C54 1.397(6) . ?
C47 C48 1.532(6) . ?
C47 C51 1.394(7) . ?
C48 H48 1.0000 . ?
C48 C49 1.525(7) . ?
C48 C50 1.521(7) . ?
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 H51 0.9500 . ?
C51 C52 1.387(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.407(6) . ?
C54 C55 1.528(6) . ?
C55 H55 1.0000 . ?
C55 C56 1.531(6) . ?
C55 C57 1.531(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.405(6) . ?
C58 C66 1.404(7) . ?
C59 C60 1.506(7) . ?
C59 C63 1.398(7) . ?
C60 H60 1.0000 . ?
C60 C61 1.527(7) . ?
C60 C62 1.511(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.386(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.358(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.408(7) . ?
C66 C67 1.520(7) . ?
C67 H67 1.0000 . ?
C67 C68 1.526(8) . ?
C67 C69 1.536(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O1 C70 1.512(12) . ?
O1 C71 1.606(13) . ?
O2 C72 1.510(14) . ?
O2 C73 1.524(15) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.418(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
N1 U1 C19 66.10(12) . . ?
N1 U1 C20 93.89(12) . . ?
N1 U1 C21 119.22(12) . . ?
N1 U1 C22 118.28(12) . . ?
N1 U1 C23 90.72(12) . . ?
N1 U1 C24 66.24(12) . . ?
N2 U1 N1 128.82(12) . . ?
N2 U1 C19 123.07(13) . . ?
N2 U1 C20 115.05(13) . . ?
N2 U1 C21 86.28(12) . . ?
N2 U1 C22 63.48(12) . . ?
N2 U1 C23 71.37(12) . . ?
N2 U1 C24 98.38(12) . . ?
N3 U1 N1 113.53(12) . . ?
N3 U1 N2 109.70(13) . . ?
N3 U1 C19 108.34(14) . . ?
N3 U1 C20 86.48(14) . . ?
N3 U1 C21 89.85(13) . . ?
N3 U1 C22 113.81(13) . . ?
N3 U1 C23 140.76(13) . . ?
N3 U1 C24 137.42(13) . . ?
C19 U1 C20 30.41(13) . . ?
C19 U1 C21 53.22(12) . . ?
C19 U1 C22 63.05(12) . . ?
C19 U1 C23 52.43(13) . . ?
C19 U1 C24 29.92(13) . . ?
C20 U1 C21 29.55(13) . . ?
C20 U1 C22 52.85(13) . . ?
C20 U1 C23 60.42(14) . . ?
C20 U1 C24 52.17(13) . . ?
C21 U1 C23 50.93(13) . . ?
C21 U1 C24 60.04(12) . . ?
C22 U1 C21 29.16(12) . . ?
C22 U1 C23 29.50(11) . . ?
C22 U1 C24 52.18(12) . . ?
C24 U1 C23 28.46(12) . . ?
C9 N1 U1 126.8(3) . . ?
C13 N1 U1 115.7(3) . . ?
C13 N1 C9 117.4(3) . . ?
C30 N2 U1 127.9(3) . . ?
C30 N2 C31 119.0(3) . . ?
C31 N2 U1 112.8(2) . . ?
C43 N3 U1 170.3(3) . . ?
C43 N4 C58 129.9(4) . . ?
C44 N4 C43 110.4(4) . . ?
C44 N4 C58 119.0(4) . . ?
C43 N5 C46 127.2(3) . . ?
C45 N5 C43 110.4(4) . . ?
C45 N5 C46 120.1(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 107.7 . . ?
C1 C2 C3 109.2(4) . . ?
C3 C2 H2 107.7 . . ?
C4 C2 C1 111.3(4) . . ?
C4 C2 H2 107.7 . . ?
C4 C2 C3 113.0(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 119.4(4) . . ?
C5 C4 C9 118.7(4) . . ?
C9 C4 C2 121.8(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.4(4) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 C10 118.2(4) . . ?
C9 C8 C10 122.8(4) . . ?
C4 C9 N1 119.1(4) . . ?
C4 C9 C8 119.5(4) . . ?
C8 C9 N1 121.3(4) . . ?
C8 C10 H10 107.5 . . ?
C11 C10 C8 112.3(4) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 C8 110.9(4) . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 110.9(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 123.5(4) . . ?
N1 C13 C18 118.8(4) . . ?
C14 C13 C18 117.6(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.3(4) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 117.2(4) . . ?
C17 C18 C13 120.3(4) . . ?
C17 C18 C19 122.6(4) . . ?
C18 C19 U1 104.5(3) . . ?
C20 C19 U1 77.5(2) . . ?
C20 C19 C18 122.7(4) . . ?
C24 C19 U1 79.9(2) . . ?
C24 C19 C18 118.4(4) . . ?
C24 C19 C20 118.2(4) . . ?
U1 C20 H20 116(3) . . ?
C19 C20 U1 72.1(2) . . ?
C19 C20 H20 120(2) . . ?
C21 C20 U1 77.1(2) . . ?
C21 C20 C19 119.6(4) . . ?
C21 C20 H20 120(2) . . ?
U1 C21 H21 117(3) . . ?
C20 C21 U1 73.3(2) . . ?
C20 C21 H21 116(3) . . ?
C22 C21 U1 74.2(2) . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 122(3) . . ?
C21 C22 U1 76.7(2) . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 C25 123.6(4) . . ?
C23 C22 U1 78.4(2) . . ?
C23 C22 C25 118.2(4) . . ?
C25 C22 U1 110.8(3) . . ?
U1 C23 H23 123(3) . . ?
C22 C23 U1 72.1(2) . . ?
C22 C23 H23 115(3) . . ?
C24 C23 U1 74.0(2) . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 125(3) . . ?
U1 C24 H24 122(3) . . ?
C19 C24 U1 70.2(2) . . ?
C19 C24 H24 123(3) . . ?
C23 C24 U1 77.5(2) . . ?
C23 C24 C19 121.0(4) . . ?
C23 C24 H24 115(3) . . ?
C26 C25 C22 123.0(4) . . ?
C26 C25 C30 120.7(4) . . ?
C30 C25 C22 116.3(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(4) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.7(4) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
N2 C30 C25 117.1(4) . . ?
N2 C30 C29 125.1(4) . . ?
C29 C30 C25 117.8(4) . . ?
C32 C31 N2 118.7(4) . . ?
C39 C31 N2 121.3(4) . . ?
C39 C31 C32 119.8(4) . . ?
C31 C32 C33 120.5(4) . . ?
C36 C32 C31 118.6(4) . . ?
C36 C32 C33 120.8(4) . . ?
C32 C33 H33 107.5 . . ?
C32 C33 C34 111.6(4) . . ?
C34 C33 H33 107.5 . . ?
C35 C33 C32 113.4(4) . . ?
C35 C33 H33 107.5 . . ?
C35 C33 C34 109.1(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 119.3 . . ?
C37 C36 C32 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(5) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C31 C39 C40 121.9(4) . . ?
C38 C39 C31 119.2(4) . . ?
C38 C39 C40 119.0(4) . . ?
C39 C40 H40 108.3 . . ?
C39 C40 C41 110.6(4) . . ?
C39 C40 C42 110.7(4) . . ?
C41 C40 H40 108.3 . . ?
C41 C40 C42 110.5(4) . . ?
C42 C40 H40 108.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N3 C43 N4 128.7(4) . . ?
N3 C43 N5 128.4(4) . . ?
N5 C43 N4 102.9(3) . . ?
N4 C44 H44 126.1 . . ?
C45 C44 N4 107.8(4) . . ?
C45 C44 H44 126.1 . . ?
N5 C45 H45 125.8 . . ?
C44 C45 N5 108.5(4) . . ?
C44 C45 H45 125.8 . . ?
C47 C46 N5 117.8(4) . . ?
C54 C46 N5 119.5(4) . . ?
C54 C46 C47 122.6(4) . . ?
C46 C47 C48 122.9(4) . . ?
C51 C47 C46 117.3(4) . . ?
C51 C47 C48 119.6(4) . . ?
C47 C48 H48 107.1 . . ?
C49 C48 C47 113.8(4) . . ?
C49 C48 H48 107.1 . . ?
C50 C48 C47 111.0(4) . . ?
C50 C48 H48 107.1 . . ?
C50 C48 C49 110.4(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 . . ?
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 . . ?
C47 C51 H51 119.2 . . ?
C52 C51 C47 121.7(4) . . ?
C52 C51 H51 119.2 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C46 C54 C53 118.0(4) . . ?
C46 C54 C55 121.3(4) . . ?
C53 C54 C55 120.7(4) . . ?
C54 C55 H55 107.3 . . ?
C54 C55 C56 110.9(4) . . ?
C54 C55 C57 114.0(4) . . ?
C56 C55 H55 107.3 . . ?
C57 C55 H55 107.3 . . ?
C57 C55 C56 109.7(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N4 118.7(4) . . ?
C66 C58 N4 118.1(4) . . ?
C66 C58 C59 122.5(4) . . ?
C58 C59 C60 122.6(4) . . ?
C63 C59 C58 116.9(5) . . ?
C63 C59 C60 120.4(5) . . ?
C59 C60 H60 107.5 . . ?
C59 C60 C61 113.2(5) . . ?
C59 C60 C62 111.2(4) . . ?
C61 C60 H60 107.5 . . ?
C62 C60 H60 107.5 . . ?
C62 C60 C61 109.7(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63 119.4 . . ?
C64 C63 C59 121.2(5) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C58 C66 C65 117.6(5) . . ?
C58 C66 C67 123.3(4) . . ?
C65 C66 C67 119.0(5) . . ?
C66 C67 H67 108.3 . . ?
C66 C67 C68 111.1(5) . . ?
C66 C67 C69 111.1(5) . . ?
C68 C67 H67 108.3 . . ?
C68 C67 C69 109.6(5) . . ?
C69 C67 H67 108.3 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 O1 C71 107.7(8) . . ?
C72 O2 C73 113.4(11) . . ?
O1 C70 H70A 109.5 . . ?
O1 C70 H70B 109.5 . . ?
O1 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O1 C71 H71A 108.4 . . ?
O1 C71 H71B 108.4 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 O1 115.7(10) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
O2 C72 H72A 109.1 . . ?
O2 C72 H72B 109.1 . . ?
C71 C72 O2 112.3(10) . . ?
C71 C72 H72A 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.9 . . ?
O2 C73 H73A 109.5 . . ?
O2 C73 H73B 109.5 . . ?
O2 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

_olex2_submission_original_sample_id UImNHC
_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_uimnhcazide
_database_code_depnum_ccdc_archive 'CCDC 1958456'
loop_
_audit_author_name
_audit_author_address
'Munendra Yadav'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-24
_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        UImNHCazide
_chemical_formula_moiety         'C69 H82 N8 U, 2(C3 H3)'
_chemical_formula_sum            'C75 H88 N8 U'
_chemical_formula_weight         1339.56
_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'
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                   13.1219(4)
_cell_length_b                   13.5561(5)
_cell_length_c                   20.3099(7)
_cell_angle_alpha                78.109(2)
_cell_angle_beta                 76.264(2)
_cell_angle_gamma                68.201(2)
_cell_volume                     3230.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.494
_shelx_estimated_absorpt_T_min   0.413
_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1192 before and 0.0749 after correction. The Ratio of minimum to maximum transmission is 0.8722. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic brownish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            95837
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.716
_diffrn_reflns_theta_max         24.716
_diffrn_reflns_theta_min         1.915
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                9762
_reflns_number_total             10999
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.678
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+13.6666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1017
_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. Restrained distances
 U1-N6 \\sim U1-N6A
 with sigma of 0.02
 N6-N7 \\sim N6A-N7A
 with sigma of 0.02
 N7-N8 \\sim N7A-N8A
 with sigma of 0.02
 U1-N7 \\sim U1-N7A
 with sigma of 0.04
 N6-N8 \\sim N6A-N8A
 with sigma of 0.04
 C39-C40 \\sim C39-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C40-C42 \\sim C40A-C42A
 with sigma of 0.02
 C39-C41 \\sim C39-C41A
 with sigma of 0.04
 C39-C42 \\sim C39-C42A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
3. Others
 Sof(N6A)=Sof(N7A)=Sof(N8A)=1-FVAR(1)
 Sof(N6)=Sof(N7)=Sof(N8)=FVAR(1)
 Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=1-FVAR(2)
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C33(H33), C40(H40), C40A(H40A), C48(H48), C55(H55),
 C60(H60), C67(H67)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C36(H36),
  C37(H37), C38(H38), C44(H44), C45(H45), C51(H51), C52(H52), C53(H53),
 C63(H63), C64(H64), C65(H65), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
  C75(H75)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C41A(H41D,H41E,
 H41F), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.64093(2) 0.64015(2) 0.79348(2) 0.02374(8) Uani 1 1 d D . . . .
N1 N 0.4486(4) 0.7321(4) 0.8471(2) 0.0249(10) Uani 1 1 d . . . . .
N2 N 0.8309(4) 0.6084(4) 0.8026(2) 0.0260(11) Uani 1 1 d . . . . .
N3 N 0.6429(4) 0.5721(4) 0.7071(2) 0.0280(11) Uani 1 1 d . . . . .
N4 N 0.7192(4) 0.4247(4) 0.6372(2) 0.0317(12) Uani 1 1 d . . . . .
N5 N 0.6065(4) 0.5782(4) 0.5948(2) 0.0335(12) Uani 1 1 d . . . . .
N6 N 0.6478(8) 0.7978(6) 0.7585(7) 0.025(3) Uiso 0.63(3) 1 d D . P A 1
N6A N 0.6383(12) 0.7971(9) 0.7412(10) 0.016(4) Uiso 0.37(3) 1 d D . P A 2
N7 N 0.6575(10) 0.8896(9) 0.7430(9) 0.055(4) Uiso 0.63(3) 1 d D . P A 1
N7A N 0.6631(15) 0.8783(12) 0.7142(14) 0.049(6) Uiso 0.37(3) 1 d D . P A 2
N8 N 0.662(3) 0.968(2) 0.740(3) 0.278(19) Uiso 0.63(3) 1 d D . P A 1
N8A N 0.6878(19) 0.9492(17) 0.6954(13) 0.077(10) Uiso 0.37(3) 1 d D . P A 2
C1 C 0.4099(5) 0.8449(5) 0.8535(3) 0.0267(13) Uani 1 1 d . . . . .
C2 C 0.3857(5) 0.9240(5) 0.7974(3) 0.0310(14) Uani 1 1 d . . . . .
C3 C 0.3703(6) 0.8993(5) 0.7314(3) 0.0401(16) Uani 1 1 d . . . . .
H3 H 0.395833 0.819639 0.733266 0.048 Uiso 1 1 calc R . . . .
C4 C 0.2460(7) 0.9440(7) 0.7271(4) 0.062(2) Uani 1 1 d . . . . .
H4A H 0.204654 0.911422 0.766692 0.093 Uiso 1 1 calc GR . . . .
H4B H 0.235450 0.927443 0.685008 0.093 Uiso 1 1 calc GR . . . .
H4C H 0.218401 1.021910 0.726931 0.093 Uiso 1 1 calc GR . . . .
C5 C 0.4352(8) 0.9429(7) 0.6670(4) 0.067(2) Uani 1 1 d . . . . .
H5A H 0.415265 1.020419 0.665682 0.101 Uiso 1 1 calc GR . . . .
H5B H 0.416828 0.928475 0.626691 0.101 Uiso 1 1 calc GR . . . .
H5C H 0.515339 0.908003 0.667009 0.101 Uiso 1 1 calc GR . . . .
C6 C 0.3653(5) 1.0307(5) 0.8038(3) 0.0354(15) Uani 1 1 d . . . . .
H6 H 0.351828 1.083847 0.765194 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3643(6) 1.0603(5) 0.8655(3) 0.0388(16) Uani 1 1 d . . . . .
H7 H 0.354279 1.132361 0.868660 0.047 Uiso 1 1 calc R . . . .
C8 C 0.3781(5) 0.9836(5) 0.9220(3) 0.0341(14) Uani 1 1 d . . . . .
H8 H 0.374462 1.004274 0.964696 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3972(5) 0.8768(5) 0.9181(3) 0.0289(13) Uani 1 1 d . . . . .
C10 C 0.3964(5) 0.8008(5) 0.9852(3) 0.0293(13) Uani 1 1 d . . . . .
H10 H 0.402711 0.730075 0.974013 0.035 Uiso 1 1 calc R . . . .
C11 C 0.2867(6) 0.8401(5) 1.0346(3) 0.0374(15) Uani 1 1 d . . . . .
H11A H 0.276532 0.910751 1.045355 0.056 Uiso 1 1 calc GR . . . .
H11B H 0.288335 0.789425 1.076742 0.056 Uiso 1 1 calc GR . . . .
H11C H 0.224759 0.845338 1.013448 0.056 Uiso 1 1 calc GR . . . .
C12 C 0.4950(6) 0.7819(5) 1.0199(3) 0.0383(15) Uani 1 1 d . . . . .
H12A H 0.564990 0.748783 0.989679 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.489443 0.734170 1.062966 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.493718 0.850473 1.029195 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.3685(5) 0.6812(4) 0.8727(3) 0.0235(12) Uani 1 1 d . . . . .
C14 C 0.2532(5) 0.7364(5) 0.8830(3) 0.0317(14) Uani 1 1 d . . . . .
H14 H 0.225897 0.812491 0.877197 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1787(5) 0.6808(5) 0.9016(3) 0.0334(14) Uani 1 1 d . . . . .
H15 H 0.100920 0.719738 0.907895 0.040 Uiso 1 1 calc R . . . .
C16 C 0.2148(5) 0.5702(5) 0.9113(3) 0.0313(14) Uani 1 1 d . . . . .
H16 H 0.162833 0.533188 0.921832 0.038 Uiso 1 1 calc R . . . .
C17 C 0.3287(5) 0.5140(5) 0.9053(3) 0.0266(13) Uani 1 1 d . . . . .
H17 H 0.354745 0.437896 0.912706 0.032 Uiso 1 1 calc R . . . .
C18 C 0.4047(5) 0.5684(5) 0.8885(3) 0.0248(12) Uani 1 1 d . . . . .
C19 C 0.5256(5) 0.5125(4) 0.8888(3) 0.0224(12) Uani 1 1 d . . . . .
C20 C 0.5766(5) 0.5429(4) 0.9321(3) 0.0236(12) Uani 1 1 d . . . . .
H20 H 0.530946 0.585985 0.966679 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6898(5) 0.5112(4) 0.9249(3) 0.0236(12) Uani 1 1 d . . . . .
H21 H 0.721924 0.534609 0.953356 0.028 Uiso 1 1 calc R . . . .
C22 C 0.7592(5) 0.4443(4) 0.8758(3) 0.0234(12) Uani 1 1 d . . . . .
C23 C 0.7117(5) 0.4039(4) 0.8391(3) 0.0235(12) Uani 1 1 d . . . . .
H23 H 0.758154 0.352225 0.809595 0.028 Uiso 1 1 calc R . . . .
C24 C 0.5955(5) 0.4378(4) 0.8444(3) 0.0252(12) Uani 1 1 d . . . . .
H24 H 0.564064 0.410179 0.817973 0.030 Uiso 1 1 calc R . . . .
C25 C 0.8807(5) 0.4265(5) 0.8622(3) 0.0243(12) Uani 1 1 d . . . . .
C26 C 0.9577(5) 0.3303(5) 0.8841(3) 0.0313(14) Uani 1 1 d . . . . .
H26 H 0.933763 0.271791 0.906516 0.038 Uiso 1 1 calc R . . . .
C27 C 1.0706(5) 0.3190(5) 0.8733(3) 0.0357(15) Uani 1 1 d . . . . .
H27 H 1.123939 0.253027 0.887923 0.043 Uiso 1 1 calc R . . . .
C28 C 1.1030(5) 0.4057(5) 0.8409(3) 0.0328(14) Uani 1 1 d . . . . .
H28 H 1.179409 0.399012 0.833758 0.039 Uiso 1 1 calc R . . . .
C29 C 1.0266(5) 0.5017(5) 0.8186(3) 0.0293(13) Uani 1 1 d . . . . .
H29 H 1.051220 0.560204 0.797370 0.035 Uiso 1 1 calc R . . . .
C30 C 0.9127(5) 0.5146(5) 0.8268(3) 0.0240(12) Uani 1 1 d . . . . .
C31 C 0.8725(5) 0.6968(5) 0.7800(3) 0.0324(14) Uani 1 1 d . . . . .
C32 C 0.9301(5) 0.7115(5) 0.7128(3) 0.0340(14) Uani 1 1 d . . . . .
C33 C 0.9456(5) 0.6387(6) 0.6607(3) 0.0375(15) Uani 1 1 d . . . . .
H33 H 0.933659 0.571454 0.686498 0.045 Uiso 1 1 calc R . . . .
C34 C 1.0613(6) 0.6073(6) 0.6179(4) 0.0496(19) Uani 1 1 d . . . . .
H34A H 1.073805 0.671178 0.589777 0.074 Uiso 1 1 calc GR . . . .
H34B H 1.068279 0.555758 0.588156 0.074 Uiso 1 1 calc GR . . . .
H34C H 1.116801 0.574537 0.647969 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.8584(6) 0.6900(8) 0.6134(4) 0.061(2) Uani 1 1 d . . . . .
H35A H 0.783363 0.705007 0.640878 0.092 Uiso 1 1 calc GR . . . .
H35B H 0.869402 0.640638 0.581164 0.092 Uiso 1 1 calc GR . . . .
H35C H 0.867038 0.757042 0.587943 0.092 Uiso 1 1 calc GR . . . .
C36 C 0.9742(5) 0.7938(6) 0.6943(4) 0.0433(17) Uani 1 1 d . . . . .
H36 H 1.012560 0.804399 0.648899 0.052 Uiso 1 1 calc R . . . .
C37 C 0.9638(6) 0.8602(6) 0.7400(4) 0.055(2) Uani 1 1 d . . . . .
H37 H 0.997071 0.914348 0.726795 0.066 Uiso 1 1 calc R . . . .
C38 C 0.9050(7) 0.8478(6) 0.8049(4) 0.057(2) Uani 1 1 d . . . . .
H38 H 0.896392 0.895013 0.836030 0.069 Uiso 1 1 calc R . . . .
C39 C 0.8571(6) 0.7668(6) 0.8262(4) 0.0470(19) Uani 1 1 d D . . . .
C40 C 0.8054(14) 0.7469(12) 0.9031(6) 0.032(4) Uiso 0.51(3) 1 d D . P B 1
H40 H 0.746179 0.717305 0.902979 0.038 Uiso 0.51(3) 1 calc R . P B 1
C40A C 0.7720(13) 0.7727(12) 0.8902(7) 0.033(4) Uiso 0.49(3) 1 d D . P B 2
H40A H 0.720181 0.736972 0.885579 0.039 Uiso 0.49(3) 1 calc R . P B 2
C41 C 0.8772(15) 0.6659(14) 0.9519(6) 0.035(4) Uiso 0.51(3) 1 d D . P B 1
H41A H 0.914217 0.597854 0.932890 0.053 Uiso 0.51(3) 1 calc GR . P B 1
H41B H 0.830192 0.654674 0.996088 0.053 Uiso 0.51(3) 1 calc GR . P B 1
H41C H 0.933558 0.692811 0.958146 0.053 Uiso 0.51(3) 1 calc GR . P B 1
C41A C 0.8378(16) 0.7054(15) 0.9454(7) 0.040(4) Uiso 0.49(3) 1 d D . P B 2
H41D H 0.871324 0.630874 0.935855 0.060 Uiso 0.49(3) 1 calc GR . P B 2
H41E H 0.787898 0.708634 0.989843 0.060 Uiso 0.49(3) 1 calc GR . P B 2
H41F H 0.896717 0.732877 0.946145 0.060 Uiso 0.49(3) 1 calc GR . P B 2
C42 C 0.7426(15) 0.8518(13) 0.9333(9) 0.055(5) Uiso 0.51(3) 1 d D . P B 1
H42A H 0.795988 0.884222 0.937370 0.082 Uiso 0.51(3) 1 calc GR . P B 1
H42B H 0.699996 0.837571 0.978652 0.082 Uiso 0.51(3) 1 calc GR . P B 1
H42C H 0.691520 0.901117 0.903333 0.082 Uiso 0.51(3) 1 calc GR . P B 1
C42A C 0.7026(15) 0.8837(12) 0.9086(9) 0.045(5) Uiso 0.49(3) 1 d D . P B 2
H42D H 0.751588 0.919446 0.914883 0.068 Uiso 0.49(3) 1 calc GR . P B 2
H42E H 0.649637 0.878215 0.951046 0.068 Uiso 0.49(3) 1 calc GR . P B 2
H42F H 0.661681 0.925330 0.871677 0.068 Uiso 0.49(3) 1 calc GR . P B 2
C43 C 0.6546(5) 0.5292(5) 0.6531(3) 0.0302(13) Uani 1 1 d . . . . .
C44 C 0.7131(6) 0.4158(6) 0.5710(3) 0.0412(16) Uani 1 1 d . . . . .
H44 H 0.751702 0.354320 0.548012 0.049 Uiso 1 1 calc R . . . .
C45 C 0.6442(6) 0.5079(6) 0.5458(3) 0.0412(16) Uani 1 1 d . . . . .
H45 H 0.623990 0.523433 0.501930 0.049 Uiso 1 1 calc R . . . .
C46 C 0.7651(6) 0.3295(5) 0.6834(3) 0.0369(15) Uani 1 1 d . . . . .
C47 C 0.8759(6) 0.2997(5) 0.6913(3) 0.0375(16) Uani 1 1 d . . . . .
C48 C 0.9489(6) 0.3647(6) 0.6541(3) 0.0413(16) Uani 1 1 d . . . . .
H48 H 0.901371 0.442052 0.652656 0.050 Uiso 1 1 calc R . . . .
C49 C 1.0457(6) 0.3476(6) 0.6903(3) 0.0482(18) Uani 1 1 d . . . . .
H49A H 1.015925 0.364326 0.737262 0.072 Uiso 1 1 calc GR . . . .
H49B H 1.087535 0.394855 0.665656 0.072 Uiso 1 1 calc GR . . . .
H49C H 1.095306 0.272822 0.691033 0.072 Uiso 1 1 calc GR . . . .
C50 C 0.9960(7) 0.3414(7) 0.5796(3) 0.056(2) Uani 1 1 d . . . . .
H50A H 1.041203 0.265381 0.579269 0.084 Uiso 1 1 calc GR . . . .
H50B H 1.042507 0.385301 0.557105 0.084 Uiso 1 1 calc GR . . . .
H50C H 0.934335 0.358672 0.555086 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.9191(7) 0.2055(6) 0.7347(4) 0.0492(19) Uani 1 1 d . . . . .
H51 H 0.994014 0.183582 0.741229 0.059 Uiso 1 1 calc R . . . .
C52 C 0.8539(8) 0.1446(6) 0.7678(4) 0.060(2) Uani 1 1 d . . . . .
H52 H 0.883466 0.082243 0.798222 0.072 Uiso 1 1 calc R . . . .
C53 C 0.7475(8) 0.1726(6) 0.7574(4) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.705132 0.127581 0.779432 0.068 Uiso 1 1 calc R . . . .
C54 C 0.6986(7) 0.2662(5) 0.7149(3) 0.0446(18) Uani 1 1 d . . . . .
C55 C 0.5828(7) 0.2918(7) 0.7010(4) 0.054(2) Uani 1 1 d . . . . .
H55 H 0.553055 0.370092 0.684492 0.065 Uiso 1 1 calc R . . . .
C56 C 0.5004(8) 0.2666(8) 0.7624(4) 0.072(3) Uani 1 1 d . . . . .
H56A H 0.521359 0.188727 0.774873 0.107 Uiso 1 1 calc GR . . . .
H56B H 0.425373 0.295463 0.751070 0.107 Uiso 1 1 calc GR . . . .
H56C H 0.501285 0.299183 0.800998 0.107 Uiso 1 1 calc GR . . . .
C57 C 0.5885(9) 0.2292(8) 0.6437(5) 0.079(3) Uani 1 1 d . . . . .
H57A H 0.637348 0.248233 0.602384 0.118 Uiso 1 1 calc GR . . . .
H57B H 0.513522 0.247805 0.633869 0.118 Uiso 1 1 calc GR . . . .
H57C H 0.618250 0.152098 0.658686 0.118 Uiso 1 1 calc GR . . . .
C58 C 0.5164(6) 0.6782(5) 0.5838(3) 0.0363(15) Uani 1 1 d . . . . .
C59 C 0.5382(6) 0.7580(5) 0.5328(3) 0.0382(16) Uani 1 1 d . . . . .
C60 C 0.6554(6) 0.7546(6) 0.4999(3) 0.0443(17) Uani 1 1 d . . . . .
H60 H 0.708551 0.692635 0.524573 0.053 Uiso 1 1 calc R . . . .
C61 C 0.6817(7) 0.7380(7) 0.4246(3) 0.0529(19) Uani 1 1 d . . . . .
H61A H 0.670759 0.671843 0.420853 0.079 Uiso 1 1 calc GR . . . .
H61B H 0.759258 0.732698 0.405714 0.079 Uiso 1 1 calc GR . . . .
H61C H 0.631821 0.798867 0.399162 0.079 Uiso 1 1 calc GR . . . .
C62 C 0.6747(7) 0.8574(6) 0.5063(4) 0.0527(19) Uani 1 1 d . . . . .
H62A H 0.622854 0.919485 0.482947 0.079 Uiso 1 1 calc GR . . . .
H62B H 0.751541 0.852435 0.485365 0.079 Uiso 1 1 calc GR . . . .
H62C H 0.661927 0.865571 0.554746 0.079 Uiso 1 1 calc GR . . . .
C63 C 0.4477(6) 0.8413(6) 0.5114(3) 0.0455(18) Uani 1 1 d . . . . .
H63 H 0.460597 0.895212 0.475771 0.055 Uiso 1 1 calc R . . . .
C64 C 0.3405(7) 0.8482(6) 0.5403(4) 0.055(2) Uani 1 1 d . . . . .
H64 H 0.280114 0.905585 0.524001 0.066 Uiso 1 1 calc R . . . .
C65 C 0.3194(6) 0.7716(6) 0.5931(4) 0.0476(18) Uani 1 1 d . . . . .
H65 H 0.244605 0.778789 0.614131 0.057 Uiso 1 1 calc R . . . .
C66 C 0.4069(5) 0.6837(6) 0.6160(3) 0.0377(16) Uani 1 1 d . . . . .
C67 C 0.3838(6) 0.5941(6) 0.6688(3) 0.0404(16) Uani 1 1 d . . . . .
H67 H 0.450316 0.557079 0.691591 0.048 Uiso 1 1 calc R . . . .
C68 C 0.2820(6) 0.6327(6) 0.7240(3) 0.0470(18) Uani 1 1 d . . . . .
H68A H 0.287831 0.690112 0.743752 0.070 Uiso 1 1 calc GR . . . .
H68B H 0.278438 0.572848 0.759994 0.070 Uiso 1 1 calc GR . . . .
H68C H 0.214253 0.659737 0.703889 0.070 Uiso 1 1 calc GR . . . .
C69 C 0.3701(6) 0.5119(6) 0.6319(4) 0.0512(19) Uani 1 1 d . . . . .
H69A H 0.309753 0.548000 0.605394 0.077 Uiso 1 1 calc GR . . . .
H69B H 0.351920 0.455239 0.665771 0.077 Uiso 1 1 calc GR . . . .
H69C H 0.439806 0.480272 0.601020 0.077 Uiso 1 1 calc GR . . . .
C70 C 1.0378(12) 1.0657(11) 0.5086(7) 0.121(4) Uiso 1 1 d . . . . .
H70 H 1.071268 1.113858 0.514423 0.146 Uiso 1 1 calc R . . . .
C71 C 0.9494(12) 1.0616(11) 0.5556(7) 0.117(4) Uiso 1 1 d . . . . .
H71 H 0.918014 1.106372 0.590834 0.140 Uiso 1 1 calc R . . . .
C72 C 0.9100(13) 0.9898(12) 0.5485(8) 0.135(5) Uiso 1 1 d . . . . .
H72 H 0.849357 0.975769 0.580201 0.162 Uiso 1 1 calc R . . . .
C73 C 0.0598(8) 1.0329(7) 0.9347(7) 0.084(3) Uani 1 1 d . . . . .
H73 H 0.100897 1.054489 0.892584 0.101 Uiso 1 1 calc R . . . .
C74 C 0.0086(7) 0.9637(8) 0.9414(5) 0.069(2) Uani 1 1 d . . . . .
H74 H 0.010071 0.936853 0.901339 0.083 Uiso 1 1 calc R . . . .
C75 C -0.0472(8) 0.9270(8) 1.0023(5) 0.078(3) Uani 1 1 d . . . . .
H75 H -0.078235 0.873730 1.002838 0.094 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
U1 N1 2.455(5) . ?
U1 N2 2.414(5) . ?
U1 N3 2.135(4) . ?
U1 N6 2.136(7) . ?
U1 N6A 2.166(10) . ?
U1 C19 2.865(5) . ?
U1 C20 2.924(5) . ?
U1 C21 2.941(5) . ?
U1 C22 2.932(5) . ?
U1 C23 2.992(5) . ?
U1 C24 2.950(5) . ?
N1 C1 1.444(7) . ?
N1 C13 1.408(7) . ?
N2 C30 1.410(7) . ?
N2 C31 1.443(7) . ?
N3 C43 1.296(7) . ?
N4 C43 1.413(8) . ?
N4 C44 1.399(7) . ?
N4 C46 1.450(8) . ?
N5 C43 1.400(7) . ?
N5 C45 1.396(8) . ?
N5 C58 1.448(8) . ?
N6 N7 1.266(10) . ?
N6A N7A 1.245(13) . ?
N7 N8 1.08(2) . ?
N7A N8A 1.093(18) . ?
C1 C2 1.402(8) . ?
C1 C9 1.419(8) . ?
C2 C3 1.521(8) . ?
C2 C6 1.397(8) . ?
C3 C4 1.531(10) . ?
C3 C5 1.522(10) . ?
C6 C7 1.389(9) . ?
C7 C8 1.378(9) . ?
C8 C9 1.391(8) . ?
C9 C10 1.529(8) . ?
C10 C11 1.525(8) . ?
C10 C12 1.533(8) . ?
C13 C14 1.402(8) . ?
C13 C18 1.414(8) . ?
C14 C15 1.386(8) . ?
C15 C16 1.381(9) . ?
C16 C17 1.391(8) . ?
C17 C18 1.391(8) . ?
C18 C19 1.483(8) . ?
C19 C20 1.423(7) . ?
C19 C24 1.404(8) . ?
C20 C21 1.364(8) . ?
C21 C22 1.405(8) . ?
C22 C23 1.375(7) . ?
C22 C25 1.487(8) . ?
C23 C24 1.403(8) . ?
C25 C26 1.383(8) . ?
C25 C30 1.412(8) . ?
C26 C27 1.399(9) . ?
C27 C28 1.385(9) . ?
C28 C29 1.381(9) . ?
C29 C30 1.412(8) . ?
C31 C32 1.408(9) . ?
C31 C39 1.399(9) . ?
C32 C33 1.522(9) . ?
C32 C36 1.386(9) . ?
C33 C34 1.513(9) . ?
C33 C35 1.540(9) . ?
C36 C37 1.372(10) . ?
C37 C38 1.372(11) . ?
C38 C39 1.405(9) . ?
C39 C40 1.560(12) . ?
C39 C40A 1.494(12) . ?
C40 C41 1.517(17) . ?
C40 C42 1.525(15) . ?
C40A C41A 1.512(17) . ?
C40A C42A 1.511(15) . ?
C44 C45 1.325(9) . ?
C46 C47 1.396(9) . ?
C46 C54 1.405(9) . ?
C47 C48 1.507(10) . ?
C47 C51 1.401(10) . ?
C48 C49 1.538(9) . ?
C48 C50 1.542(9) . ?
C51 C52 1.374(11) . ?
C52 C53 1.361(12) . ?
C53 C54 1.404(10) . ?
C54 C55 1.510(11) . ?
C55 C56 1.516(11) . ?
C55 C57 1.548(10) . ?
C58 C59 1.397(9) . ?
C58 C66 1.411(9) . ?
C59 C60 1.512(10) . ?
C59 C63 1.387(9) . ?
C60 C61 1.530(9) . ?
C60 C62 1.540(10) . ?
C63 C64 1.366(11) . ?
C64 C65 1.385(11) . ?
C65 C66 1.401(10) . ?
C66 C67 1.516(10) . ?
C67 C68 1.526(9) . ?
C67 C69 1.548(9) . ?
C70 C71 1.327(16) . ?
C70 C72 1.408(18) 2_776 ?
C71 C72 1.305(17) . ?
C73 C74 1.313(12) . ?
C73 C75 1.442(14) 2_577 ?
C74 C75 1.379(13) . ?

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
N1 U1 C19 62.48(15) . . ?
N1 U1 C20 65.98(15) . . ?
N1 U1 C21 90.74(15) . . ?
N1 U1 C22 114.32(15) . . ?
N1 U1 C23 111.50(15) . . ?
N1 U1 C24 86.98(15) . . ?
N2 U1 N1 140.65(15) . . ?
N2 U1 C19 117.47(15) . . ?
N2 U1 C20 96.28(15) . . ?
N2 U1 C21 69.99(15) . . ?
N2 U1 C22 61.07(15) . . ?
N2 U1 C23 80.97(15) . . ?
N2 U1 C24 107.74(15) . . ?
N3 U1 N1 110.67(17) . . ?
N3 U1 N2 108.58(17) . . ?
N3 U1 N6 108.0(4) . . ?
N3 U1 N6A 97.8(6) . . ?
N3 U1 C19 94.09(17) . . ?
N3 U1 C20 120.40(17) . . ?
N3 U1 C21 122.99(17) . . ?
N3 U1 C22 99.17(17) . . ?
N3 U1 C23 75.44(17) . . ?
N3 U1 C24 72.19(17) . . ?
N6 U1 N1 85.1(3) . . ?
N6 U1 N2 80.3(3) . . ?
N6 U1 C19 145.9(3) . . ?
N6 U1 C20 129.5(4) . . ?
N6 U1 C21 126.6(4) . . ?
N6 U1 C22 138.3(4) . . ?
N6 U1 C23 161.1(3) . . ?
N6 U1 C24 171.6(3) . . ?
N6A U1 N1 85.6(4) . . ?
N6A U1 N2 86.5(5) . . ?
N6A U1 C19 148.1(4) . . ?
N6A U1 C20 138.0(5) . . ?
N6A U1 C21 137.3(6) . . ?
N6A U1 C22 146.8(5) . . ?
N6A U1 C23 162.8(4) . . ?
N6A U1 C24 164.5(5) . . ?
C19 U1 C20 28.45(15) . . ?
C19 U1 C21 49.44(15) . . ?
C19 U1 C22 58.13(15) . . ?
C19 U1 C23 49.04(15) . . ?
C19 U1 C24 27.90(15) . . ?
C20 U1 C21 26.90(15) . . ?
C20 U1 C22 48.51(15) . . ?
C20 U1 C23 55.77(15) . . ?
C20 U1 C24 48.56(15) . . ?
C21 U1 C23 47.62(15) . . ?
C21 U1 C24 56.35(15) . . ?
C22 U1 C21 27.69(15) . . ?
C22 U1 C23 26.81(14) . . ?
C22 U1 C24 48.52(15) . . ?
C24 U1 C23 27.29(15) . . ?
C1 N1 U1 121.1(3) . . ?
C13 N1 U1 123.6(3) . . ?
C13 N1 C1 115.3(5) . . ?
C30 N2 U1 130.5(3) . . ?
C30 N2 C31 111.8(5) . . ?
C31 N2 U1 117.7(4) . . ?
C43 N3 U1 174.3(4) . . ?
C43 N4 C46 128.2(5) . . ?
C44 N4 C43 110.1(5) . . ?
C44 N4 C46 120.2(5) . . ?
C43 N5 C58 130.1(5) . . ?
C45 N5 C43 110.5(5) . . ?
C45 N5 C58 118.6(5) . . ?
N7 N6 U1 173.7(10) . . ?
N7A N6A U1 164.4(14) . . ?
N8 N7 N6 169(3) . . ?
N8A N7A N6A 174(3) . . ?
C2 C1 N1 121.8(5) . . ?
C2 C1 C9 118.9(5) . . ?
C9 C1 N1 119.2(5) . . ?
C1 C2 C3 122.0(5) . . ?
C6 C2 C1 119.5(6) . . ?
C6 C2 C3 118.3(5) . . ?
C2 C3 C4 109.1(6) . . ?
C2 C3 C5 114.3(6) . . ?
C5 C3 C4 109.2(6) . . ?
C7 C6 C2 121.1(6) . . ?
C8 C7 C6 119.0(6) . . ?
C7 C8 C9 121.6(6) . . ?
C1 C9 C10 123.3(5) . . ?
C8 C9 C1 119.1(6) . . ?
C8 C9 C10 117.5(5) . . ?
C9 C10 C12 112.9(5) . . ?
C11 C10 C9 111.4(5) . . ?
C11 C10 C12 110.2(5) . . ?
N1 C13 C18 119.1(5) . . ?
C14 C13 N1 123.5(5) . . ?
C14 C13 C18 117.4(5) . . ?
C15 C14 C13 120.6(6) . . ?
C16 C15 C14 121.6(6) . . ?
C15 C16 C17 118.7(6) . . ?
C18 C17 C16 120.5(6) . . ?
C13 C18 C19 116.9(5) . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 C19 122.3(5) . . ?
C18 C19 U1 107.1(3) . . ?
C20 C19 U1 78.1(3) . . ?
C20 C19 C18 118.4(5) . . ?
C24 C19 U1 79.4(3) . . ?
C24 C19 C18 124.0(5) . . ?
C24 C19 C20 117.3(5) . . ?
C19 C20 U1 73.5(3) . . ?
C21 C20 U1 77.3(3) . . ?
C21 C20 C19 121.2(5) . . ?
C20 C21 U1 75.8(3) . . ?
C20 C21 C22 120.5(5) . . ?
C22 C21 U1 75.8(3) . . ?
C21 C22 U1 76.5(3) . . ?
C21 C22 C25 118.3(5) . . ?
C23 C22 U1 79.1(3) . . ?
C23 C22 C21 119.0(5) . . ?
C23 C22 C25 122.5(5) . . ?
C25 C22 U1 110.7(3) . . ?
C22 C23 U1 74.1(3) . . ?
C22 C23 C24 120.9(5) . . ?
C24 C23 U1 74.7(3) . . ?
C19 C24 U1 72.7(3) . . ?
C23 C24 U1 78.1(3) . . ?
C23 C24 C19 120.2(5) . . ?
C26 C25 C22 122.1(5) . . ?
C26 C25 C30 122.0(5) . . ?
C30 C25 C22 115.9(5) . . ?
C25 C26 C27 120.1(6) . . ?
C28 C27 C26 118.8(6) . . ?
C29 C28 C27 121.3(6) . . ?
C28 C29 C30 121.3(6) . . ?
N2 C30 C25 119.2(5) . . ?
N2 C30 C29 124.5(5) . . ?
C29 C30 C25 116.4(5) . . ?
C32 C31 N2 120.8(5) . . ?
C39 C31 N2 119.1(5) . . ?
C39 C31 C32 120.0(6) . . ?
C31 C32 C33 121.4(5) . . ?
C36 C32 C31 119.0(6) . . ?
C36 C32 C33 119.7(6) . . ?
C32 C33 C35 111.4(6) . . ?
C34 C33 C32 113.1(5) . . ?
C34 C33 C35 109.4(5) . . ?
C37 C36 C32 121.6(6) . . ?
C38 C37 C36 119.5(6) . . ?
C37 C38 C39 121.4(7) . . ?
C31 C39 C38 118.4(6) . . ?
C31 C39 C40 122.0(7) . . ?
C31 C39 C40A 121.1(7) . . ?
C38 C39 C40 118.9(7) . . ?
C38 C39 C40A 119.0(7) . . ?
C41 C40 C39 119.6(11) . . ?
C41 C40 C42 110.3(11) . . ?
C42 C40 C39 111.6(10) . . ?
C39 C40A C41A 104.5(11) . . ?
C39 C40A C42A 116.3(11) . . ?
C42A C40A C41A 111.6(12) . . ?
N3 C43 N4 129.7(5) . . ?
N3 C43 N5 127.4(6) . . ?
N5 C43 N4 102.9(5) . . ?
C45 C44 N4 108.2(6) . . ?
C44 C45 N5 108.3(6) . . ?
C47 C46 N4 119.2(6) . . ?
C47 C46 C54 122.3(6) . . ?
C54 C46 N4 118.4(6) . . ?
C46 C47 C48 122.0(6) . . ?
C46 C47 C51 117.9(7) . . ?
C51 C47 C48 120.1(7) . . ?
C47 C48 C49 112.8(6) . . ?
C47 C48 C50 111.9(6) . . ?
C49 C48 C50 109.2(6) . . ?
C52 C51 C47 120.6(8) . . ?
C53 C52 C51 120.7(8) . . ?
C52 C53 C54 121.8(7) . . ?
C46 C54 C55 122.6(6) . . ?
C53 C54 C46 116.7(7) . . ?
C53 C54 C55 120.6(7) . . ?
C54 C55 C56 114.7(7) . . ?
C54 C55 C57 109.7(7) . . ?
C56 C55 C57 108.0(6) . . ?
C59 C58 N5 118.5(6) . . ?
C59 C58 C66 122.1(6) . . ?
C66 C58 N5 118.4(6) . . ?
C58 C59 C60 122.5(6) . . ?
C63 C59 C58 117.7(7) . . ?
C63 C59 C60 119.8(6) . . ?
C59 C60 C61 111.8(6) . . ?
C59 C60 C62 111.3(6) . . ?
C61 C60 C62 109.7(6) . . ?
C64 C63 C59 121.8(7) . . ?
C63 C64 C65 120.2(7) . . ?
C64 C65 C66 120.9(7) . . ?
C58 C66 C67 121.7(6) . . ?
C65 C66 C58 117.2(7) . . ?
C65 C66 C67 120.9(6) . . ?
C66 C67 C68 113.7(6) . . ?
C66 C67 C69 108.9(5) . . ?
C68 C67 C69 110.1(6) . . ?
C71 C70 C72 130.4(15) . 2_776 ?
C72 C71 C70 113.1(15) . . ?
C71 C72 C70 116.4(15) . 2_776 ?
C74 C73 C75 113.1(11) . 2_577 ?
C73 C74 C75 124.7(10) . . ?
C74 C75 C73 122.1(10) . 2_577 ?

_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_uimnhcnpme3
_database_code_depnum_ccdc_archive 'CCDC 1958455'
loop_
_audit_author_name
_audit_author_address
'Munendra Yadav'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-02
_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        UImNHCNPMe3
_chemical_formula_moiety         'C72 H89 N6 P U, C4 H10 O'
_chemical_formula_sum            'C76 H99 N6 O P U'
_chemical_formula_weight         1381.61
_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'
P P 0.1023 0.0942 '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                   25.884(5)
_cell_length_b                   13.889(3)
_cell_length_c                   21.315(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.09(3)
_cell_angle_gamma                90
_cell_volume                     7197(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.735
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.722
_shelx_estimated_absorpt_T_min   0.606
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1136 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.8483.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.670
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Venture D8'
_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                15005
_reflns_number_total             18514
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         18514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.026
_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)+(0.0168P)²+6.0190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0667
_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
 Sof(C72B)=Sof(H72D)=Sof(H72E)=Sof(H72F)=1-FVAR(1)
 Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(1)
 Fixed Sof: H67(0.5) H67A(0.5) C68A(0.5) H68A(0.5) H68B(0.5) H68C(0.5)
 C68B(0.5) H68D(0.5) H68E(0.5) H68F(0.5) C69A(0.5) H69A(0.5) H69B(0.5)
 H69C(0.5) C69B(0.5) H69D(0.5) H69E(0.5) H69F(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C33(H33), C40(H40), C48(H48), C55(H55), C60(H60), C67(H67),
 C67(H67A)
3.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C75(H75A,H75B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C36(H36), C37(H37), C38(H38),
  C44(H44), C45(H45), C51(H51), C52(H52), C53(H53), C63(H63), C64(H64), C65(H65)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68A(H68A,H68B,H68C),
 C68B(H68D,H68E,H68F), C69A(H69A,H69B,H69C), C69B(H69D,H69E,H69F), C70(H70A,
 H70B,H70C), C71(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C72B(H72D,H72E,H72F),
 C73(H73A,H73B,H73C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.19155(2) 0.51692(2) 0.19822(2) 0.02349(3) Uani 1 1 d . . . . .
P1 P 0.18180(3) 0.64921(6) 0.04785(4) 0.04426(19) Uani 1 1 d . . . . .
N1 N 0.14113(8) 0.61535(14) 0.24109(10) 0.0259(4) Uani 1 1 d . . . . .
N2 N 0.38890(8) 0.73625(16) 0.43802(10) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.20399(8) 0.36521(14) 0.21421(10) 0.0266(4) Uani 1 1 d . . . . .
N4 N 0.19122(8) 0.19424(14) 0.22260(10) 0.0259(4) Uani 1 1 d . . . . .
N5 N 0.27531(8) 0.24590(14) 0.24345(10) 0.0259(4) Uani 1 1 d . . . . .
N6 N 0.19269(9) 0.57923(17) 0.10818(11) 0.0378(5) Uani 1 1 d . . . . .
C1 C 0.09406(9) 0.66706(18) 0.20033(12) 0.0282(5) Uani 1 1 d . . . . .
C2 C 0.09493(10) 0.76880(19) 0.20260(13) 0.0316(5) Uani 1 1 d . . . . .
C3 C 0.14499(11) 0.82046(19) 0.25003(15) 0.0375(6) Uani 1 1 d . . . . .
H3 H 0.161644 0.777364 0.289402 0.045 Uiso 1 1 calc R . . . .
C4 C 0.18804(12) 0.8355(2) 0.21680(19) 0.0513(8) Uani 1 1 d . . . . .
H4A H 0.196875 0.773443 0.201009 0.077 Uiso 1 1 calc GR . . . .
H4B H 0.221398 0.863097 0.249214 0.077 Uiso 1 1 calc GR . . . .
H4C H 0.173485 0.879453 0.178849 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.13169(14) 0.9159(2) 0.27636(18) 0.0536(8) Uani 1 1 d . . . . .
H5A H 0.117204 0.961269 0.239195 0.080 Uiso 1 1 calc GR . . . .
H5B H 0.165208 0.942508 0.309128 0.080 Uiso 1 1 calc GR . . . .
H5C H 0.104110 0.905391 0.297671 0.080 Uiso 1 1 calc GR . . . .
C6 C 0.05087(12) 0.8188(2) 0.15860(15) 0.0413(7) Uani 1 1 d . . . . .
H6 H 0.050797 0.887185 0.159783 0.050 Uiso 1 1 calc R . . . .
C7 C 0.00732(11) 0.7712(2) 0.11332(16) 0.0466(8) Uani 1 1 d . . . . .
H7 H -0.022042 0.806847 0.083019 0.056 Uiso 1 1 calc R . . . .
C8 C 0.00607(11) 0.6723(2) 0.11170(15) 0.0430(7) Uani 1 1 d . . . . .
H8 H -0.024119 0.640284 0.079956 0.052 Uiso 1 1 calc R . . . .
C9 C 0.04853(10) 0.6179(2) 0.15603(13) 0.0329(6) Uani 1 1 d . . . . .
C10 C 0.04435(11) 0.5092(2) 0.15695(16) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.075275 0.485557 0.196667 0.049 Uiso 1 1 calc R . . . .
C11 C 0.05010(15) 0.4612(3) 0.09533(18) 0.0600(9) Uani 1 1 d . . . . .
H11A H 0.018216 0.477482 0.055971 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.052029 0.391195 0.101522 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.083761 0.484019 0.088898 0.090 Uiso 1 1 calc GR . . . .
C12 C -0.00982(14) 0.4771(3) 0.1658(2) 0.0646(11) Uani 1 1 d . . . . .
H12A H -0.013720 0.509520 0.204736 0.097 Uiso 1 1 calc GR . . . .
H12B H -0.009221 0.407279 0.172375 0.097 Uiso 1 1 calc GR . . . .
H12C H -0.040929 0.494277 0.125743 0.097 Uiso 1 1 calc GR . . . .
C13 C 0.14846(9) 0.60139(17) 0.30828(12) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.10284(10) 0.58891(19) 0.32951(14) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.066823 0.594960 0.297629 0.039 Uiso 1 1 calc R . . . .
C15 C 0.10877(11) 0.5683(2) 0.39485(14) 0.0360(6) Uani 1 1 d . . . . .
H15 H 0.077249 0.561880 0.407713 0.043 Uiso 1 1 calc R . . . .
C16 C 0.16102(11) 0.5569(2) 0.44178(13) 0.0351(6) Uani 1 1 d . . . . .
H16 H 0.165653 0.539574 0.486499 0.042 Uiso 1 1 calc R . . . .
C17 C 0.20615(10) 0.57113(18) 0.42247(12) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.241742 0.563577 0.455061 0.036 Uiso 1 1 calc R . . . .
C18 C 0.20225(9) 0.59611(17) 0.35738(12) 0.0253(5) Uani 1 1 d . . . . .
C19 C 0.25405(9) 0.62223(16) 0.34486(12) 0.0238(5) Uani 1 1 d . . . . .
C20 C 0.29280(9) 0.67344(17) 0.39639(12) 0.0256(5) Uani 1 1 d . . . . .
H20 H 0.284218 0.695319 0.433890 0.031 Uiso 1 1 calc R . . . .
C21 C 0.34389(9) 0.69150(17) 0.39148(12) 0.0259(5) Uani 1 1 d . . . . .
C22 C 0.35768(9) 0.66245(17) 0.33606(12) 0.0253(5) Uani 1 1 d . . . . .
C23 C 0.31701(9) 0.61619(17) 0.28334(12) 0.0254(5) Uani 1 1 d . . . . .
H23 H 0.324989 0.599202 0.244470 0.030 Uiso 1 1 calc R . . . .
C24 C 0.26492(9) 0.59424(17) 0.28620(12) 0.0256(5) Uani 1 1 d . . . . .
C25 C 0.41458(10) 0.69065(18) 0.35029(12) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.45127(11) 0.6828(2) 0.31564(14) 0.0364(6) Uani 1 1 d . . . . .
H26 H 0.440445 0.652086 0.273272 0.044 Uiso 1 1 calc R . . . .
C27 C 0.50392(12) 0.7206(2) 0.34388(16) 0.0469(8) Uani 1 1 d . . . . .
H27 H 0.529097 0.716200 0.320414 0.056 Uiso 1 1 calc R . . . .
C28 C 0.52017(12) 0.7651(3) 0.40648(17) 0.0502(8) Uani 1 1 d . . . . .
H28 H 0.556429 0.790011 0.425049 0.060 Uiso 1 1 calc R . . . .
C29 C 0.48457(11) 0.7735(2) 0.44202(15) 0.0403(7) Uani 1 1 d . . . . .
H29 H 0.495695 0.803840 0.484541 0.048 Uiso 1 1 calc R . . . .
C30 C 0.43195(10) 0.73592(19) 0.41315(13) 0.0311(5) Uani 1 1 d . . . . .
C31 C 0.38843(10) 0.77554(19) 0.49995(12) 0.0299(5) Uani 1 1 d . . . . .
C32 C 0.37887(11) 0.8737(2) 0.50379(13) 0.0356(6) Uani 1 1 d . . . . .
C33 C 0.36945(13) 0.9401(2) 0.44431(15) 0.0433(7) Uani 1 1 d . . . . .
H33 H 0.376987 0.902218 0.408500 0.052 Uiso 1 1 calc R . . . .
C34 C 0.4092(2) 1.0248(3) 0.4617(3) 0.0822(13) Uani 1 1 d . . . . .
H34A H 0.400049 1.067531 0.492980 0.123 Uiso 1 1 calc GR . . . .
H34B H 0.406187 1.060428 0.420932 0.123 Uiso 1 1 calc GR . . . .
H34C H 0.446866 1.000959 0.482437 0.123 Uiso 1 1 calc GR . . . .
C35 C 0.31000(15) 0.9735(3) 0.41652(18) 0.0601(9) Uani 1 1 d . . . . .
H35A H 0.285833 0.917606 0.401163 0.090 Uiso 1 1 calc GR . . . .
H35B H 0.305295 1.017339 0.378936 0.090 Uiso 1 1 calc GR . . . .
H35C H 0.300529 1.007082 0.451530 0.090 Uiso 1 1 calc GR . . . .
C36 C 0.37623(12) 0.9094(2) 0.56360(15) 0.0454(7) Uani 1 1 d . . . . .
H36 H 0.370136 0.976249 0.567601 0.054 Uiso 1 1 calc R . . . .
C37 C 0.38232(13) 0.8493(3) 0.61710(14) 0.0493(8) Uani 1 1 d . . . . .
H37 H 0.379887 0.874749 0.657375 0.059 Uiso 1 1 calc R . . . .
C38 C 0.39187(12) 0.7530(3) 0.61241(14) 0.0453(7) Uani 1 1 d . . . . .
H38 H 0.396315 0.712591 0.649877 0.054 Uiso 1 1 calc R . . . .
C39 C 0.39525(10) 0.7126(2) 0.55371(13) 0.0353(6) Uani 1 1 d . . . . .
C40 C 0.40662(12) 0.6068(2) 0.54857(15) 0.0449(7) Uani 1 1 d . . . . .
H40 H 0.396079 0.591053 0.499991 0.054 Uiso 1 1 calc R . . . .
C41 C 0.46764(15) 0.5853(3) 0.5808(3) 0.0856(15) Uani 1 1 d . . . . .
H41A H 0.488503 0.624709 0.559741 0.128 Uiso 1 1 calc GR . . . .
H41B H 0.474297 0.516955 0.574898 0.128 Uiso 1 1 calc GR . . . .
H41C H 0.479468 0.600229 0.628609 0.128 Uiso 1 1 calc GR . . . .
C42 C 0.37324(18) 0.5415(3) 0.5773(2) 0.0695(11) Uani 1 1 d . . . . .
H42A H 0.385236 0.550314 0.625855 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.378820 0.474241 0.567265 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.334145 0.557784 0.557440 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.22132(9) 0.27790(16) 0.22545(11) 0.0235(5) Uani 1 1 d . . . . .
C44 C 0.27749(11) 0.14579(18) 0.24932(14) 0.0324(6) Uani 1 1 d . . . . .
H44 H 0.309587 0.107017 0.259873 0.039 Uiso 1 1 calc R . . . .
C45 C 0.22634(10) 0.11448(18) 0.23744(13) 0.0318(5) Uani 1 1 d . . . . .
H45 H 0.215603 0.049335 0.238812 0.038 Uiso 1 1 calc R . . . .
C46 C 0.13336(10) 0.19485(17) 0.21061(12) 0.0270(5) Uani 1 1 d . . . . .
C47 C 0.11529(11) 0.21921(19) 0.26332(13) 0.0326(5) Uani 1 1 d . . . . .
C48 C 0.15508(13) 0.2367(2) 0.33320(14) 0.0429(7) Uani 1 1 d . . . . .
H48 H 0.193339 0.236272 0.331916 0.051 Uiso 1 1 calc R . . . .
C49 C 0.14528(19) 0.3323(3) 0.36140(19) 0.0713(12) Uani 1 1 d . . . . .
H49A H 0.146387 0.384186 0.330750 0.107 Uiso 1 1 calc GR . . . .
H49B H 0.173942 0.342986 0.404926 0.107 Uiso 1 1 calc GR . . . .
H49C H 0.109168 0.331500 0.366764 0.107 Uiso 1 1 calc GR . . . .
C50 C 0.15009(19) 0.1557(3) 0.37979(18) 0.0717(12) Uani 1 1 d . . . . .
H50A H 0.113398 0.157483 0.383481 0.108 Uiso 1 1 calc GR . . . .
H50B H 0.178002 0.164643 0.424102 0.108 Uiso 1 1 calc GR . . . .
H50C H 0.155697 0.093416 0.361544 0.108 Uiso 1 1 calc GR . . . .
C51 C 0.05843(12) 0.2258(2) 0.24903(16) 0.0424(7) Uani 1 1 d . . . . .
H51 H 0.044683 0.242549 0.283561 0.051 Uiso 1 1 calc R . . . .
C52 C 0.02214(12) 0.2083(2) 0.18556(17) 0.0479(8) Uani 1 1 d . . . . .
H52 H -0.016286 0.214849 0.176440 0.057 Uiso 1 1 calc R . . . .
C53 C 0.04112(12) 0.1817(2) 0.13553(16) 0.0454(7) Uani 1 1 d . . . . .
H53 H 0.015525 0.168223 0.092331 0.054 Uiso 1 1 calc R . . . .
C54 C 0.09738(11) 0.1738(2) 0.14682(13) 0.0343(6) Uani 1 1 d . . . . .
C55 C 0.11791(13) 0.1473(2) 0.09008(15) 0.0475(7) Uani 1 1 d . . . . .
H55 H 0.155741 0.120026 0.110811 0.057 Uiso 1 1 calc R . . . .
C56 C 0.12292(16) 0.2373(3) 0.05135(16) 0.0603(9) Uani 1 1 d . . . . .
H56A H 0.086677 0.267452 0.031746 0.091 Uiso 1 1 calc GR . . . .
H56B H 0.136947 0.219383 0.015719 0.091 Uiso 1 1 calc GR . . . .
H56C H 0.148345 0.282877 0.081762 0.091 Uiso 1 1 calc GR . . . .
C57 C 0.08266(17) 0.0701(3) 0.04395(18) 0.0656(10) Uani 1 1 d . . . . .
H57A H 0.081808 0.012394 0.070062 0.098 Uiso 1 1 calc GR . . . .
H57B H 0.098395 0.053849 0.009534 0.098 Uiso 1 1 calc GR . . . .
H57C H 0.045148 0.094446 0.022667 0.098 Uiso 1 1 calc GR . . . .
C58 C 0.32028(9) 0.30812(17) 0.24730(12) 0.0256(5) Uani 1 1 d . . . . .
C59 C 0.33251(10) 0.32435(19) 0.18930(13) 0.0322(5) Uani 1 1 d . . . . .
C60 C 0.29821(12) 0.2796(2) 0.12311(14) 0.0406(6) Uani 1 1 d . . . . .
H60 H 0.262737 0.258047 0.127486 0.049 Uiso 1 1 calc R . . . .
C61 C 0.28422(18) 0.3512(3) 0.06560(18) 0.0750(12) Uani 1 1 d . . . . .
H61A H 0.268003 0.409153 0.077457 0.112 Uiso 1 1 calc GR . . . .
H61B H 0.257862 0.322011 0.025488 0.112 Uiso 1 1 calc GR . . . .
H61C H 0.317810 0.368629 0.056846 0.112 Uiso 1 1 calc GR . . . .
C62 C 0.32638(16) 0.1905(3) 0.10790(19) 0.0641(10) Uani 1 1 d . . . . .
H62A H 0.359885 0.209787 0.099628 0.096 Uiso 1 1 calc GR . . . .
H62B H 0.301368 0.158094 0.068228 0.096 Uiso 1 1 calc GR . . . .
H62C H 0.335958 0.146382 0.146084 0.096 Uiso 1 1 calc GR . . . .
C63 C 0.37816(11) 0.3819(2) 0.19488(15) 0.0387(6) Uani 1 1 d . . . . .
H63 H 0.388344 0.392852 0.156689 0.046 Uiso 1 1 calc R . . . .
C64 C 0.40851(10) 0.4230(2) 0.25494(16) 0.0399(7) Uani 1 1 d . . . . .
H64 H 0.439695 0.461261 0.257882 0.048 Uiso 1 1 calc R . . . .
C65 C 0.39426(10) 0.40942(19) 0.31076(15) 0.0370(6) Uani 1 1 d . . . . .
H65 H 0.414876 0.440478 0.351362 0.044 Uiso 1 1 calc R . . . .
C66 C 0.34998(10) 0.35067(19) 0.30868(14) 0.0328(6) Uani 1 1 d . . . . .
C67 C 0.33389(13) 0.3331(3) 0.37021(16) 0.0509(8) Uani 1 1 d . . . . .
H67 H 0.292772 0.330860 0.352730 0.061 Uiso 0.5 1 calc R . P A -1
H67A H 0.316442 0.267900 0.361475 0.061 Uiso 0.5 1 calc R . P B 1
C68A C 0.3496(2) 0.2464(4) 0.4010(3) 0.0378(12) Uiso 0.5 1 d . . P C -1
H68A H 0.333868 0.194338 0.369074 0.057 Uiso 0.5 1 calc GR . P C -1
H68B H 0.336260 0.240877 0.438701 0.057 Uiso 0.5 1 calc GR . P C -1
H68C H 0.389774 0.241685 0.417300 0.057 Uiso 0.5 1 calc GR . P C -1
C68B C 0.3485(2) 0.4243(4) 0.4169(3) 0.0302(10) Uiso 0.5 1 d . . P C -1
H68D H 0.388280 0.435920 0.431632 0.045 Uiso 0.5 1 calc GR . P C -1
H68E H 0.337502 0.413317 0.455905 0.045 Uiso 0.5 1 calc GR . P C -1
H68F H 0.328973 0.480527 0.392144 0.045 Uiso 0.5 1 calc GR . P C -1
C69A C 0.3893(3) 0.3151(7) 0.4388(4) 0.076(2) Uiso 0.5 1 d . . P C 1
H69A H 0.414630 0.270724 0.428321 0.113 Uiso 0.5 1 calc GR . P C 1
H69B H 0.377780 0.287532 0.474191 0.113 Uiso 0.5 1 calc GR . P C 1
H69C H 0.407903 0.376731 0.453919 0.113 Uiso 0.5 1 calc GR . P C 1
C69B C 0.2969(3) 0.3857(6) 0.3864(4) 0.0619(19) Uiso 0.5 1 d . . P C 1
H69D H 0.313429 0.447210 0.405504 0.093 Uiso 0.5 1 calc GR . P C 1
H69E H 0.285290 0.350620 0.419178 0.093 Uiso 0.5 1 calc GR . P C 1
H69F H 0.264830 0.397669 0.346201 0.093 Uiso 0.5 1 calc GR . P C 1
C70 C 0.11796(14) 0.7143(3) 0.02610(19) 0.0631(10) Uani 1 1 d . . . . .
H70A H 0.087200 0.668732 0.013304 0.095 Uiso 1 1 calc GR . . . .
H70B H 0.114641 0.757525 -0.011442 0.095 Uiso 1 1 calc GR . . . .
H70C H 0.117280 0.752214 0.064598 0.095 Uiso 1 1 calc GR . . . .
C71 C 0.23386(16) 0.7420(3) 0.0625(3) 0.0910(17) Uani 1 1 d . . . . .
H71A H 0.233469 0.782528 0.099977 0.137 Uiso 1 1 calc GR . . . .
H71B H 0.226134 0.781733 0.022307 0.137 Uiso 1 1 calc GR . . . .
H71C H 0.270125 0.711979 0.073128 0.137 Uiso 1 1 calc GR . . . .
C72A C 0.1889(6) 0.6085(10) -0.0255(5) 0.072(3) Uiso 0.53(3) 1 d . . P D 1
H72A H 0.226628 0.585692 -0.016321 0.108 Uiso 0.53(3) 1 calc GR . P D 1
H72B H 0.181048 0.661227 -0.057973 0.108 Uiso 0.53(3) 1 calc GR . P D 1
H72C H 0.163095 0.555526 -0.043695 0.108 Uiso 0.53(3) 1 calc GR . P D 1
C72B C 0.1695(6) 0.5768(11) -0.0313(5) 0.069(4) Uiso 0.47(3) 1 d . . P D 2
H72D H 0.203269 0.542441 -0.028697 0.104 Uiso 0.47(3) 1 calc GR . P D 2
H72E H 0.158959 0.620193 -0.069911 0.104 Uiso 0.47(3) 1 calc GR . P D 2
H72F H 0.139917 0.530160 -0.036340 0.104 Uiso 0.47(3) 1 calc GR . P D 2
O1 O 0.40299(8) 0.02820(14) 0.28267(11) 0.0451(5) Uani 1 1 d . . . . .
C73 C 0.45827(14) 0.1682(3) 0.3181(2) 0.0667(11) Uani 1 1 d . . . . .
H73A H 0.435603 0.201888 0.277614 0.100 Uiso 1 1 calc GR . . . .
H73B H 0.496019 0.192779 0.332053 0.100 Uiso 1 1 calc GR . . . .
H73C H 0.443160 0.178989 0.353842 0.100 Uiso 1 1 calc GR . . . .
C74 C 0.45830(13) 0.0627(3) 0.3041(2) 0.0597(9) Uani 1 1 d . . . . .
H74A H 0.474421 0.051121 0.268834 0.072 Uiso 1 1 calc R . . . .
H74B H 0.480808 0.028109 0.344931 0.072 Uiso 1 1 calc R . . . .
C75 C 0.40029(13) -0.0726(2) 0.27439(16) 0.0452(7) Uani 1 1 d . . . . .
H75A H 0.418957 -0.104564 0.317832 0.054 Uiso 1 1 calc R . . . .
H75B H 0.419099 -0.092065 0.243033 0.054 Uiso 1 1 calc R . . . .
C76 C 0.34091(14) -0.1026(2) 0.24734(17) 0.0532(8) Uani 1 1 d . . . . .
H76A H 0.322478 -0.069550 0.204910 0.080 Uiso 1 1 calc GR . . . .
H76B H 0.322927 -0.085540 0.279448 0.080 Uiso 1 1 calc GR . . . .
H76C H 0.338614 -0.172412 0.240030 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 N1 2.286(2) . ?
U1 N3 2.141(2) . ?
U1 N6 2.115(2) . ?
U1 C24 2.415(2) . ?
P1 N6 1.558(2) . ?
P1 C70 1.799(3) . ?
P1 C71 1.813(4) . ?
P1 C72A 1.731(9) . ?
P1 C72B 1.896(11) . ?
N1 C1 1.424(3) . ?
N1 C13 1.392(3) . ?
N2 C21 1.390(3) . ?
N2 C30 1.389(3) . ?
N2 C31 1.432(3) . ?
N3 C43 1.287(3) . ?
N4 C43 1.389(3) . ?
N4 C45 1.399(3) . ?
N4 C46 1.430(3) . ?
N5 C43 1.389(3) . ?
N5 C44 1.396(3) . ?
N5 C58 1.429(3) . ?
C1 C2 1.414(4) . ?
C1 C9 1.408(4) . ?
C2 C3 1.522(4) . ?
C2 C6 1.388(4) . ?
C3 C4 1.526(4) . ?
C3 C5 1.525(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.375(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.513(4) . ?
C10 C11 1.525(5) . ?
C10 C12 1.543(4) . ?
C13 C14 1.413(3) . ?
C13 C18 1.428(3) . ?
C14 C15 1.378(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.380(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.499(3) . ?
C19 C20 1.400(3) . ?
C19 C24 1.427(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.406(3) . ?
C22 C23 1.404(3) . ?
C22 C25 1.452(3) . ?
C23 C24 1.404(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.407(3) . ?
C26 C27 1.390(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.384(4) . ?
C29 C30 1.389(3) . ?
C31 C32 1.392(4) . ?
C31 C39 1.404(4) . ?
C32 C33 1.519(4) . ?
C32 C36 1.392(4) . ?
C33 C34 1.522(5) . ?
C33 C35 1.519(5) . ?
C36 C37 1.378(4) . ?
C37 C38 1.371(5) . ?
C38 C39 1.401(4) . ?
C39 C40 1.510(4) . ?
C40 C41 1.520(5) . ?
C40 C42 1.519(5) . ?
C44 C45 1.332(4) . ?
C46 C47 1.399(3) . ?
C46 C54 1.390(4) . ?
C47 C48 1.511(4) . ?
C47 C51 1.400(4) . ?
C48 C49 1.515(5) . ?
C48 C50 1.534(5) . ?
C51 C52 1.378(4) . ?
C52 C53 1.370(4) . ?
C53 C54 1.396(4) . ?
C54 C55 1.524(4) . ?
C55 C56 1.528(5) . ?
C55 C57 1.527(5) . ?
C58 C59 1.396(3) . ?
C58 C66 1.400(4) . ?
C59 C60 1.518(4) . ?
C59 C63 1.398(4) . ?
C60 C61 1.523(4) . ?
C60 C62 1.526(5) . ?
C63 C64 1.375(4) . ?
C64 C65 1.374(4) . ?
C65 C66 1.395(4) . ?
C66 C67 1.526(4) . ?
C67 C68A 1.364(6) . ?
C67 C68B 1.575(6) . ?
C67 C69A 1.678(9) . ?
C67 C69B 1.341(8) . ?
C68A C69A 1.432(10) . ?
C68B C69A 1.815(10) . ?
C68B C69B 1.379(9) . ?
O1 C74 1.428(4) . ?
O1 C75 1.410(4) . ?
C73 C74 1.495(5) . ?
C75 C76 1.503(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C24 80.11(7) . . ?
N3 U1 N1 126.88(7) . . ?
N3 U1 C24 106.19(8) . . ?
N6 U1 N1 107.81(8) . . ?
N6 U1 N3 119.94(8) . . ?
N6 U1 C24 105.69(9) . . ?
N6 P1 C70 114.57(15) . . ?
N6 P1 C71 112.86(17) . . ?
N6 P1 C72A 119.8(4) . . ?
N6 P1 C72B 109.3(4) . . ?
C70 P1 C71 104.4(2) . . ?
C70 P1 C72B 100.3(4) . . ?
C71 P1 C72B 114.7(6) . . ?
C72A P1 C70 107.7(4) . . ?
C72A P1 C71 94.8(6) . . ?
C1 N1 U1 122.96(15) . . ?
C13 N1 U1 115.67(14) . . ?
C13 N1 C1 118.92(19) . . ?
C21 N2 C31 123.89(19) . . ?
C30 N2 C21 108.2(2) . . ?
C30 N2 C31 127.9(2) . . ?
C43 N3 U1 168.80(17) . . ?
C43 N4 C45 109.97(19) . . ?
C43 N4 C46 122.70(19) . . ?
C45 N4 C46 127.2(2) . . ?
C43 N5 C44 110.46(19) . . ?
C43 N5 C58 123.00(19) . . ?
C44 N5 C58 126.18(19) . . ?
P1 N6 U1 161.65(15) . . ?
C2 C1 N1 118.9(2) . . ?
C9 C1 N1 120.5(2) . . ?
C9 C1 C2 120.5(2) . . ?
C1 C2 C3 119.6(2) . . ?
C6 C2 C1 118.5(3) . . ?
C6 C2 C3 121.8(3) . . ?
C2 C3 C4 110.3(2) . . ?
C2 C3 C5 114.0(2) . . ?
C5 C3 C4 110.2(2) . . ?
C7 C6 C2 121.2(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 121.1(3) . . ?
C1 C9 C10 121.5(2) . . ?
C8 C9 C1 118.2(3) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C11 113.4(3) . . ?
C9 C10 C12 111.2(2) . . ?
C11 C10 C12 109.9(3) . . ?
N1 C13 C14 120.9(2) . . ?
N1 C13 C18 121.0(2) . . ?
C14 C13 C18 118.1(2) . . ?
C15 C14 C13 122.3(2) . . ?
C14 C15 C16 119.7(2) . . ?
C17 C16 C15 119.0(2) . . ?
C16 C17 C18 123.4(2) . . ?
C13 C18 C19 124.3(2) . . ?
C17 C18 C13 117.4(2) . . ?
C17 C18 C19 118.2(2) . . ?
C20 C19 C18 115.3(2) . . ?
C20 C19 C24 121.5(2) . . ?
C24 C19 C18 123.2(2) . . ?
C21 C20 C19 118.5(2) . . ?
N2 C21 C22 109.6(2) . . ?
C20 C21 N2 127.9(2) . . ?
C20 C21 C22 122.4(2) . . ?
C21 C22 C25 106.2(2) . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C25 135.9(2) . . ?
C24 C23 C22 122.1(2) . . ?
C19 C24 U1 117.55(16) . . ?
C23 C24 U1 125.01(17) . . ?
C23 C24 C19 117.4(2) . . ?
C26 C25 C22 134.1(2) . . ?
C26 C25 C30 119.1(2) . . ?
C30 C25 C22 106.8(2) . . ?
C27 C26 C25 119.1(2) . . ?
C26 C27 C28 120.6(3) . . ?
C29 C28 C27 121.4(3) . . ?
C28 C29 C30 117.5(3) . . ?
N2 C30 C25 109.2(2) . . ?
N2 C30 C29 128.5(2) . . ?
C29 C30 C25 122.3(2) . . ?
C32 C31 N2 119.0(2) . . ?
C32 C31 C39 122.5(2) . . ?
C39 C31 N2 118.5(2) . . ?
C31 C32 C33 121.8(2) . . ?
C36 C32 C31 118.0(3) . . ?
C36 C32 C33 120.2(3) . . ?
C32 C33 C34 111.4(3) . . ?
C32 C33 C35 111.2(2) . . ?
C35 C33 C34 111.6(3) . . ?
C37 C36 C32 120.9(3) . . ?
C38 C37 C36 120.2(3) . . ?
C37 C38 C39 121.6(3) . . ?
C31 C39 C40 121.3(2) . . ?
C38 C39 C31 116.8(3) . . ?
C38 C39 C40 121.9(3) . . ?
C39 C40 C41 110.9(3) . . ?
C39 C40 C42 113.5(3) . . ?
C42 C40 C41 110.3(3) . . ?
N3 C43 N4 128.8(2) . . ?
N3 C43 N5 127.3(2) . . ?
N4 C43 N5 103.91(19) . . ?
C45 C44 N5 107.5(2) . . ?
C44 C45 N4 108.1(2) . . ?
C47 C46 N4 118.4(2) . . ?
C54 C46 N4 118.8(2) . . ?
C54 C46 C47 122.7(2) . . ?
C46 C47 C48 121.9(2) . . ?
C46 C47 C51 117.2(3) . . ?
C51 C47 C48 120.9(2) . . ?
C47 C48 C49 112.4(3) . . ?
C47 C48 C50 109.9(3) . . ?
C49 C48 C50 108.8(3) . . ?
C52 C51 C47 120.9(3) . . ?
C53 C52 C51 120.4(3) . . ?
C52 C53 C54 121.3(3) . . ?
C46 C54 C53 117.4(3) . . ?
C46 C54 C55 121.9(2) . . ?
C53 C54 C55 120.6(3) . . ?
C54 C55 C56 110.4(3) . . ?
C54 C55 C57 112.7(3) . . ?
C57 C55 C56 111.7(3) . . ?
C59 C58 N5 118.4(2) . . ?
C59 C58 C66 122.7(2) . . ?
C66 C58 N5 118.9(2) . . ?
C58 C59 C60 121.2(2) . . ?
C58 C59 C63 117.3(2) . . ?
C63 C59 C60 121.4(2) . . ?
C59 C60 C61 112.4(3) . . ?
C59 C60 C62 111.1(3) . . ?
C61 C60 C62 110.9(3) . . ?
C64 C63 C59 120.8(3) . . ?
C65 C64 C63 120.8(2) . . ?
C64 C65 C66 121.0(3) . . ?
C58 C66 C67 120.7(2) . . ?
C65 C66 C58 117.2(2) . . ?
C65 C66 C67 122.0(3) . . ?
C66 C67 C68B 109.6(3) . . ?
C66 C67 C69A 111.6(4) . . ?
C68A C67 C66 115.5(3) . . ?
C68A C67 C68B 116.0(4) . . ?
C68A C67 C69A 55.0(4) . . ?
C68B C67 C69A 67.7(4) . . ?
C69B C67 C66 124.3(4) . . ?
C69B C67 C68A 118.6(5) . . ?
C69B C67 C68B 55.8(4) . . ?
C69B C67 C69A 109.2(5) . . ?
C67 C68A C69A 73.7(5) . . ?
C67 C68B C69A 58.8(3) . . ?
C69B C68B C67 53.5(4) . . ?
C69B C68B C69A 100.4(5) . . ?
C67 C69A C68B 53.4(3) . . ?
C68A C69A C67 51.3(4) . . ?
C68A C69A C68B 99.8(5) . . ?
C67 C69B C68B 70.8(4) . . ?
C75 O1 C74 112.0(2) . . ?
O1 C74 C73 108.9(3) . . ?
O1 C75 C76 108.9(3) . . ?

_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_uimnhcnh
_database_code_depnum_ccdc_archive 'CCDC 1958640'
loop_
_audit_author_name
_audit_author_address
'Munendra Yadav'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_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        UImNHCN
_chemical_formula_moiety         'C69 H82 N6 U, 2(C3 H7)'
_chemical_formula_sum            'C75 H96 N6 U'
_chemical_formula_weight         1319.60
_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'
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                   14.7113(8)
_cell_length_b                   12.9790(6)
_cell_length_c                   36.7480(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.521(2)
_cell_angle_gamma                90
_cell_volume                     6994.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_shelx_estimated_absorpt_T_max   0.568
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1163 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.7279. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blackish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            104088
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.722
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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                13716
_reflns_number_total             16096
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.435
_refine_diff_density_min         -2.658
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.00031(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         16096
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.229
_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)+41.0102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1046
_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(C17) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C6(H6A), C13(H13), C18(H18), C25(H25), C34(H34), C37(H37), C60(H60)
3.b Secondary CH2 refined with riding coordinates:
 C71(H71A,H71B), C74(H74A,H74B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23),
 C30(H30), C31(H31), C32(H32), C41(H41), C42(H42), C43(H43), C44(H44), C47(H47),
  C48(H48), C50(H50), C51(H51), C53(H53), C54(H54), C55(H55), C56(H56),
 C63(H63), C64(H64), C65(H65)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.40570(2) 0.73997(2) 0.36315(2) 0.01560(6) Uani 1 1 d . . . . .
N1 N 0.2639(3) 0.6668(3) 0.33732(13) 0.0266(10) Uani 1 1 d . . . . .
N2 N 0.4455(3) 0.8499(3) 0.41425(10) 0.0166(8) Uani 1 1 d . . . . .
N3 N 0.5237(3) 0.7054(3) 0.33408(11) 0.0171(8) Uani 1 1 d . . . . .
N4 N 0.6427(3) 0.5902(3) 0.31811(12) 0.0185(8) Uani 1 1 d . . . . .
N5 N 0.6667(3) 0.7553(3) 0.31096(12) 0.0246(9) Uani 1 1 d . . . . .
N6 N 0.3925(3) 0.5975(3) 0.39266(13) 0.0249(10) Uani 1 1 d . . . . .
C1 C 0.6015(3) 0.6861(3) 0.32217(12) 0.0163(9) Uani 1 1 d . . . . .
C2 C 0.7429(4) 0.7022(4) 0.30071(16) 0.0297(12) Uani 1 1 d . . . . .
H2 H 0.795760 0.732391 0.291960 0.036 Uiso 1 1 calc R . . . .
C3 C 0.7290(4) 0.6024(4) 0.30525(16) 0.0293(12) Uani 1 1 d . . . . .
H3 H 0.770366 0.548623 0.300602 0.035 Uiso 1 1 calc R . . . .
C4 C 0.6040(3) 0.4887(4) 0.31967(14) 0.0211(10) Uani 1 1 d . . . . .
C5 C 0.6330(4) 0.4237(4) 0.34905(14) 0.0238(11) Uani 1 1 d . . . . .
C6 C 0.6961(4) 0.4601(4) 0.38080(15) 0.0307(13) Uani 1 1 d . . . . .
H6A H 0.701340 0.536701 0.379080 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7922(5) 0.4144(6) 0.3802(2) 0.057(2) Uani 1 1 d . . . . .
H7A H 0.788552 0.339057 0.380669 0.086 Uiso 1 1 calc GR . . . .
H7B H 0.830139 0.438460 0.401691 0.086 Uiso 1 1 calc GR . . . .
H7C H 0.819318 0.436641 0.358020 0.086 Uiso 1 1 calc GR . . . .
C8 C 0.6575(5) 0.4342(6) 0.41735(17) 0.0501(18) Uani 1 1 d . . . . .
H8A H 0.596804 0.464989 0.418019 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.698029 0.461874 0.437442 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.652951 0.359262 0.419913 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.6026(4) 0.3216(4) 0.34723(16) 0.0307(13) Uani 1 1 d . . . . .
H9 H 0.621777 0.275300 0.366354 0.037 Uiso 1 1 calc R . . . .
C10 C 0.5458(4) 0.2867(4) 0.31854(16) 0.0326(13) Uani 1 1 d . . . . .
H10 H 0.526044 0.217006 0.318084 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5170(4) 0.3520(4) 0.29025(15) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.477317 0.326725 0.270618 0.036 Uiso 1 1 calc R . . . .
C12 C 0.5453(4) 0.4539(4) 0.29014(14) 0.0245(11) Uani 1 1 d . . . . .
C13 C 0.5183(4) 0.5225(4) 0.25761(15) 0.0307(12) Uani 1 1 d . . . . .
H13 H 0.524272 0.595609 0.266066 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5838(6) 0.5072(6) 0.22811(19) 0.056(2) Uani 1 1 d . . . . .
H14A H 0.582492 0.434926 0.220353 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.645719 0.525423 0.237783 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.565552 0.551343 0.207162 0.084 Uiso 1 1 calc GR . . . .
C15 C 0.4206(5) 0.5070(6) 0.2423(2) 0.056(2) Uani 1 1 d . . . . .
H15A H 0.413730 0.437583 0.231876 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.405360 0.558160 0.223143 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.379588 0.515066 0.261814 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.6516(3) 0.8613(4) 0.29954(15) 0.0233(11) Uani 1 1 d . . . . .
C17 C 0.6776(3) 0.9414(4) 0.32397(14) 0.0227(11) Uani 1 1 d . U . . .
C18 C 0.7138(4) 0.9194(4) 0.36254(16) 0.0310(12) Uani 1 1 d . . . . .
H18 H 0.680590 0.857572 0.370897 0.037 Uiso 1 1 calc R . . . .
C19 C 0.8152(4) 0.8923(6) 0.3648(2) 0.0485(18) Uani 1 1 d . . . . .
H19A H 0.824487 0.831432 0.349805 0.073 Uiso 1 1 calc GR . . . .
H19B H 0.836420 0.877749 0.390259 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.849658 0.950464 0.355905 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.6986(4) 1.0075(5) 0.38967(18) 0.0399(15) Uani 1 1 d . . . . .
H20A H 0.734613 1.067701 0.383520 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.717869 0.984809 0.414532 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.633851 1.025899 0.388182 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.6672(4) 1.0420(4) 0.31106(18) 0.0326(13) Uani 1 1 d . . . . .
H21 H 0.684498 1.097909 0.326806 0.039 Uiso 1 1 calc R . . . .
C22 C 0.6322(4) 1.0619(4) 0.27582(18) 0.0371(15) Uani 1 1 d . . . . .
H22 H 0.624635 1.131090 0.267661 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6083(4) 0.9825(4) 0.25265(17) 0.0359(14) Uani 1 1 d . . . . .
H23 H 0.583840 0.997614 0.228543 0.043 Uiso 1 1 calc R . . . .
C24 C 0.6188(4) 0.8798(4) 0.26337(16) 0.0300(12) Uani 1 1 d . . . . .
C25 C 0.6011(5) 0.7943(5) 0.23581(16) 0.0415(16) Uani 1 1 d . . . . .
H25 H 0.597487 0.728033 0.249514 0.050 Uiso 1 1 calc R . . . .
C26 C 0.5130(6) 0.8067(8) 0.2119(2) 0.071(3) Uani 1 1 d . . . . .
H26A H 0.461093 0.801862 0.226950 0.107 Uiso 1 1 calc GR . . . .
H26B H 0.508507 0.752270 0.193352 0.107 Uiso 1 1 calc GR . . . .
H26C H 0.512408 0.874165 0.199847 0.107 Uiso 1 1 calc GR . . . .
C27 C 0.6813(6) 0.7867(6) 0.2120(2) 0.066(2) Uani 1 1 d . . . . .
H27A H 0.684533 0.849543 0.197389 0.100 Uiso 1 1 calc GR . . . .
H27B H 0.672765 0.727015 0.195732 0.100 Uiso 1 1 calc GR . . . .
H27C H 0.738026 0.778546 0.227572 0.100 Uiso 1 1 calc GR . . . .
C28 C 0.4535(4) 0.7852(3) 0.44594(13) 0.0202(10) Uani 1 1 d . . . . .
C29 C 0.3726(4) 0.7514(4) 0.46063(13) 0.0281(11) Uani 1 1 d . . . . .
C30 C 0.3803(5) 0.6768(4) 0.48823(15) 0.0344(14) Uani 1 1 d . . . . .
H30 H 0.326690 0.652903 0.498326 0.041 Uiso 1 1 calc R . . . .
C31 C 0.4631(5) 0.6372(4) 0.50109(16) 0.0414(16) Uani 1 1 d . . . . .
H31 H 0.466062 0.584724 0.519171 0.050 Uiso 1 1 calc R . . . .
C32 C 0.5420(5) 0.6737(4) 0.48772(15) 0.0349(14) Uani 1 1 d . . . . .
H32 H 0.599279 0.647676 0.497348 0.042 Uiso 1 1 calc R . . . .
C33 C 0.5389(4) 0.7484(4) 0.46022(13) 0.0269(11) Uani 1 1 d . . . . .
C34 C 0.6271(4) 0.7871(4) 0.44625(15) 0.0309(12) Uani 1 1 d . . . . .
H34 H 0.611947 0.845975 0.429285 0.037 Uiso 1 1 calc R . . . .
C35 C 0.6936(5) 0.8264(5) 0.47745(18) 0.0466(17) Uani 1 1 d . . . . .
H35A H 0.663196 0.878395 0.491558 0.070 Uiso 1 1 calc GR . . . .
H35B H 0.746919 0.857231 0.467288 0.070 Uiso 1 1 calc GR . . . .
H35C H 0.713175 0.768789 0.493415 0.070 Uiso 1 1 calc GR . . . .
C36 C 0.6719(4) 0.7029(5) 0.42482(17) 0.0406(15) Uani 1 1 d . . . . .
H36A H 0.686591 0.643895 0.440851 0.061 Uiso 1 1 calc GR . . . .
H36B H 0.727948 0.729722 0.415600 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.629841 0.681050 0.404255 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.2808(4) 0.7951(5) 0.44764(16) 0.0358(14) Uani 1 1 d . . . . .
H37 H 0.281152 0.804689 0.420652 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2005(5) 0.7245(6) 0.4537(2) 0.058(2) Uani 1 1 d . . . . .
H38A H 0.210991 0.656682 0.443123 0.086 Uiso 1 1 calc GR . . . .
H38B H 0.144414 0.754336 0.442018 0.086 Uiso 1 1 calc GR . . . .
H38C H 0.194567 0.717176 0.479982 0.086 Uiso 1 1 calc GR . . . .
C39 C 0.2682(5) 0.8998(5) 0.4636(2) 0.0513(18) Uani 1 1 d . . . . .
H39A H 0.211640 0.930451 0.452625 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.319929 0.943798 0.458616 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.264823 0.893794 0.490058 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.4645(3) 0.9543(4) 0.41906(13) 0.0166(9) Uani 1 1 d . . . . .
C41 C 0.5030(4) 0.9984(4) 0.45145(13) 0.0216(10) Uani 1 1 d . . . . .
H41 H 0.517806 0.955617 0.472035 0.026 Uiso 1 1 calc R . . . .
C42 C 0.5200(4) 1.1034(4) 0.45412(15) 0.0267(11) Uani 1 1 d . . . . .
H42 H 0.546860 1.130966 0.476382 0.032 Uiso 1 1 calc R . . . .
C43 C 0.4986(4) 1.1687(4) 0.42490(15) 0.0288(12) Uani 1 1 d . . . . .
H43 H 0.510927 1.240371 0.426906 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4589(4) 1.1276(4) 0.39272(14) 0.0238(11) Uani 1 1 d . . . . .
H44 H 0.442870 1.171667 0.372575 0.029 Uiso 1 1 calc R . . . .
C45 C 0.4423(3) 1.0228(4) 0.38968(13) 0.0174(10) Uani 1 1 d . . . . .
C46 C 0.3956(3) 0.9757(3) 0.35665(12) 0.0165(9) Uani 1 1 d . . . . .
C47 C 0.3034(3) 0.9517(4) 0.35708(14) 0.0214(10) Uani 1 1 d . . . . .
H47 H 0.269562 0.977611 0.376080 0.026 Uiso 1 1 calc R . . . .
C48 C 0.2606(4) 0.8904(4) 0.33009(15) 0.0245(11) Uani 1 1 d . . . . .
H48 H 0.197095 0.877053 0.330087 0.029 Uiso 1 1 calc R . . . .
C49 C 0.3105(4) 0.8476(4) 0.30261(13) 0.0225(11) Uani 1 1 d . . . . .
C50 C 0.3993(4) 0.8793(4) 0.30022(13) 0.0222(11) Uani 1 1 d . . . . .
H50 H 0.431722 0.857163 0.280266 0.027 Uiso 1 1 calc R . . . .
C51 C 0.4423(3) 0.9436(4) 0.32681(13) 0.0196(10) Uani 1 1 d . . . . .
H51 H 0.503208 0.965589 0.324674 0.023 Uiso 1 1 calc R . . . .
C52 C 0.2676(4) 0.7624(4) 0.28018(15) 0.0311(12) Uani 1 1 d . . . . .
C53 C 0.2511(5) 0.7721(5) 0.24254(17) 0.0440(16) Uani 1 1 d . . . . .
H53 H 0.270498 0.832021 0.230499 0.053 Uiso 1 1 calc R . . . .
C54 C 0.2061(5) 0.6937(6) 0.2226(2) 0.054(2) Uani 1 1 d . . . . .
H54 H 0.194929 0.698825 0.196843 0.065 Uiso 1 1 calc R . . . .
C55 C 0.1783(5) 0.6092(6) 0.2408(2) 0.057(2) Uani 1 1 d . . . . .
H55 H 0.145860 0.556541 0.227355 0.069 Uiso 1 1 calc R . . . .
C56 C 0.1956(4) 0.5971(5) 0.2784(2) 0.0436(16) Uani 1 1 d . . . . .
H56 H 0.175910 0.536330 0.289907 0.052 Uiso 1 1 calc R . . . .
C57 C 0.2422(4) 0.6744(4) 0.29962(16) 0.0288(12) Uani 1 1 d . . . . .
C58 C 0.2050(4) 0.6048(4) 0.35670(18) 0.0327(13) Uani 1 1 d . . . . .
C59 C 0.1103(4) 0.6275(5) 0.3556(2) 0.0419(16) Uani 1 1 d . . . . .
C60 C 0.0686(4) 0.7217(5) 0.3363(2) 0.0472(18) Uani 1 1 d . . . . .
H60 H 0.115916 0.751419 0.321283 0.057 Uiso 1 1 calc R . . . .
C61 C -0.0152(5) 0.6940(6) 0.3099(3) 0.073(3) Uani 1 1 d . . . . .
H61A H -0.063041 0.664343 0.323798 0.110 Uiso 1 1 calc GR . . . .
H61B H 0.002757 0.643843 0.291896 0.110 Uiso 1 1 calc GR . . . .
H61C H -0.038335 0.756454 0.297357 0.110 Uiso 1 1 calc GR . . . .
C62 C 0.0455(5) 0.8040(5) 0.3638(2) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.002516 0.775741 0.380263 0.086 Uiso 1 1 calc GR . . . .
H62B H 0.017817 0.863491 0.350767 0.086 Uiso 1 1 calc GR . . . .
H62C H 0.101352 0.825780 0.378056 0.086 Uiso 1 1 calc GR . . . .
C63 C 0.0537(5) 0.5661(6) 0.3749(3) 0.060(2) Uani 1 1 d . . . . .
H63 H -0.009557 0.581492 0.373986 0.073 Uiso 1 1 calc R . . . .
C64 C 0.0864(5) 0.4846(6) 0.3950(3) 0.066(3) Uani 1 1 d . . . . .
H64 H 0.045832 0.442154 0.407230 0.079 Uiso 1 1 calc R . . . .
C65 C 0.1784(5) 0.4634(5) 0.3978(2) 0.0522(19) Uani 1 1 d . . . . .
H65 H 0.201097 0.407522 0.412559 0.063 Uiso 1 1 calc R . . . .
C66 C 0.2386(4) 0.5230(4) 0.3792(2) 0.0381(15) Uani 1 1 d . . . . .
C67 C 0.3410(4) 0.4996(4) 0.38400(18) 0.0353(14) Uani 1 1 d . . . . .
C68 C 0.3669(5) 0.4543(5) 0.34870(18) 0.0439(16) Uani 1 1 d . . . . .
H68A H 0.348841 0.501503 0.328615 0.066 Uiso 1 1 calc GR . . . .
H68B H 0.335743 0.388089 0.344470 0.066 Uiso 1 1 calc GR . . . .
H68C H 0.433011 0.443557 0.349962 0.066 Uiso 1 1 calc GR . . . .
C69 C 0.3674(5) 0.4242(5) 0.4149(2) 0.0475(17) Uani 1 1 d . . . . .
H69A H 0.433570 0.413768 0.416736 0.071 Uiso 1 1 calc GR . . . .
H69B H 0.336660 0.358149 0.409824 0.071 Uiso 1 1 calc GR . . . .
H69C H 0.348892 0.452210 0.437941 0.071 Uiso 1 1 calc GR . . . .
H6 H 0.406(5) 0.600(5) 0.4137(19) 0.05(2) Uiso 1 1 d . . . . .
C70 C 0.5715(15) 0.1760(17) 0.0363(6) 0.227(10) Uiso 1 1 d . . . . .
H70A H 0.562139 0.235018 0.019799 0.340 Uiso 1 1 calc GR . . . .
H70B H 0.624675 0.188755 0.053500 0.340 Uiso 1 1 calc GR . . . .
H70C H 0.517339 0.166542 0.049880 0.340 Uiso 1 1 calc GR . . . .
C71 C 0.5874(17) 0.080(2) 0.0143(7) 0.246(11) Uiso 1 1 d . . . . .
H71A H 0.644952 0.052334 0.026344 0.296 Uiso 1 1 calc R . . . .
H71B H 0.604291 0.108044 -0.009245 0.296 Uiso 1 1 calc R . . . .
C72 C 0.524(2) -0.039(2) 0.0002(9) 0.243(12) Uiso 1 1 d . . . . .
C73 C 0.8415(17) 0.8193(19) 0.6311(7) 0.228(10) Uiso 1 1 d . . . . .
C74 C 0.919(2) 0.849(2) 0.6026(8) 0.306(15) Uiso 1 1 d . . . . .
H74A H 0.926494 0.919613 0.612890 0.367 Uiso 1 1 calc R . . . .
H74B H 0.872219 0.858823 0.582076 0.367 Uiso 1 1 calc R . . . .
C75 C 1.016(2) 0.870(2) 0.5716(8) 0.331(16) Uiso 1 1 d . . . . .
H75A H 1.068989 0.828744 0.580651 0.497 Uiso 1 1 calc GR . . . .
H75B H 1.032626 0.942802 0.571560 0.497 Uiso 1 1 calc GR . . . .
H75C H 0.995933 0.847996 0.546719 0.497 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 N1 2.417(4) . ?
U1 N2 2.394(4) . ?
U1 N3 2.155(4) . ?
U1 N6 2.161(5) . ?
U1 C49 2.893(5) . ?
U1 C50 2.931(5) . ?
U1 C51 3.028(5) . ?
U1 H6 2.60(7) . ?
N1 C57 1.401(7) . ?
N1 C58 1.415(7) . ?
N2 C28 1.433(6) . ?
N2 C40 1.393(6) . ?
N3 C1 1.282(6) . ?
N4 C1 1.397(6) . ?
N4 C3 1.399(6) . ?
N4 C4 1.438(6) . ?
N5 C1 1.400(6) . ?
N5 C2 1.393(6) . ?
N5 C16 1.450(6) . ?
N6 C67 1.500(7) . ?
N6 H6 0.78(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.323(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(7) . ?
C4 C12 1.407(7) . ?
C5 C6 1.508(8) . ?
C5 C9 1.400(7) . ?
C6 H6A 1.0000 . ?
C6 C7 1.534(9) . ?
C6 C8 1.537(8) . ?
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 H9 0.9500 . ?
C9 C10 1.369(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(7) . ?
C12 C13 1.519(7) . ?
C13 H13 1.0000 . ?
C13 C14 1.520(8) . ?
C13 C15 1.515(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.407(7) . ?
C16 C24 1.399(8) . ?
C17 C18 1.502(8) . ?
C17 C21 1.394(7) . ?
C18 H18 1.0000 . ?
C18 C19 1.528(8) . ?
C18 C20 1.545(8) . ?
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 H21 0.9500 . ?
C21 C22 1.380(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(8) . ?
C24 C25 1.511(8) . ?
C25 H25 1.0000 . ?
C25 C26 1.517(11) . ?
C25 C27 1.526(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 C29 1.414(7) . ?
C28 C33 1.406(7) . ?
C29 C30 1.401(8) . ?
C29 C37 1.508(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(7) . ?
C33 C34 1.519(8) . ?
C34 H34 1.0000 . ?
C34 C35 1.535(8) . ?
C34 C36 1.527(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.524(8) . ?
C37 C39 1.498(9) . ?
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 C41 1.400(7) . ?
C40 C45 1.417(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(7) . ?
C45 C46 1.479(6) . ?
C46 C47 1.393(7) . ?
C46 C51 1.403(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.384(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.409(7) . ?
C49 C50 1.379(7) . ?
C49 C52 1.490(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.391(8) . ?
C52 C57 1.413(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.391(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.364(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.414(8) . ?
C58 C59 1.421(8) . ?
C58 C66 1.410(8) . ?
C59 C60 1.517(9) . ?
C59 C63 1.387(10) . ?
C60 H60 1.0000 . ?
C60 C61 1.551(9) . ?
C60 C62 1.527(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.358(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.376(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.396(9) . ?
C66 C67 1.534(8) . ?
C67 C68 1.501(9) . ?
C67 C69 1.526(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.52(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.86(4) . ?
C72 C72 1.23(5) 3_655 ?
C73 C74 1.65(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.91(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U1 C49 62.45(15) . . ?
N1 U1 C50 87.70(15) . . ?
N1 U1 C51 110.35(14) . . ?
N1 U1 H6 87.7(16) . . ?
N2 U1 N1 133.80(14) . . ?
N2 U1 C49 112.88(14) . . ?
N2 U1 C50 103.99(14) . . ?
N2 U1 C51 77.58(13) . . ?
N2 U1 H6 82.5(16) . . ?
N3 U1 N1 115.30(15) . . ?
N3 U1 N2 110.87(14) . . ?
N3 U1 N6 100.29(16) . . ?
N3 U1 C49 94.54(15) . . ?
N3 U1 C50 73.40(14) . . ?
N3 U1 C51 77.59(14) . . ?
N3 U1 H6 104.6(15) . . ?
N6 U1 N1 75.61(17) . . ?
N6 U1 N2 98.20(16) . . ?
N6 U1 C49 137.90(17) . . ?
N6 U1 C50 157.75(16) . . ?
N6 U1 C51 174.04(16) . . ?
N6 U1 H6 15.8(15) . . ?
C49 U1 C50 27.39(14) . . ?
C49 U1 C51 48.05(14) . . ?
C49 U1 H6 149.5(16) . . ?
C50 U1 C51 27.06(14) . . ?
C50 U1 H6 173.5(16) . . ?
C51 U1 H6 159.2(16) . . ?
C57 N1 U1 118.9(3) . . ?
C57 N1 C58 115.9(5) . . ?
C58 N1 U1 124.7(4) . . ?
C28 N2 U1 106.7(3) . . ?
C40 N2 U1 135.5(3) . . ?
C40 N2 C28 117.7(4) . . ?
C1 N3 U1 170.2(3) . . ?
C1 N4 C3 110.4(4) . . ?
C1 N4 C4 129.4(4) . . ?
C3 N4 C4 119.3(4) . . ?
C1 N5 C16 127.0(4) . . ?
C2 N5 C1 110.3(4) . . ?
C2 N5 C16 120.0(4) . . ?
U1 N6 H6 116(5) . . ?
C67 N6 U1 133.0(4) . . ?
C67 N6 H6 109(5) . . ?
N3 C1 N4 128.1(4) . . ?
N3 C1 N5 128.7(4) . . ?
N4 C1 N5 103.1(4) . . ?
N5 C2 H2 125.8 . . ?
C3 C2 N5 108.4(5) . . ?
C3 C2 H2 125.8 . . ?
N4 C3 H3 126.1 . . ?
C2 C3 N4 107.8(4) . . ?
C2 C3 H3 126.1 . . ?
C5 C4 N4 118.8(5) . . ?
C12 C4 N4 119.0(4) . . ?
C12 C4 C5 121.9(5) . . ?
C4 C5 C6 122.4(5) . . ?
C9 C5 C4 117.0(5) . . ?
C9 C5 C6 120.6(5) . . ?
C5 C6 H6A 107.9 . . ?
C5 C6 C7 112.4(5) . . ?
C5 C6 C8 111.1(5) . . ?
C7 C6 H6A 107.9 . . ?
C7 C6 C8 109.4(6) . . ?
C8 C6 H6A 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9 119.2 . . ?
C10 C9 C5 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C4 C12 C13 121.7(5) . . ?
C11 C12 C4 118.1(5) . . ?
C11 C12 C13 120.1(5) . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C14 110.0(5) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 C12 113.4(5) . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 110.7(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N5 119.3(5) . . ?
C24 C16 N5 118.1(5) . . ?
C24 C16 C17 122.4(5) . . ?
C16 C17 C18 121.3(5) . . ?
C21 C17 C16 117.3(5) . . ?
C21 C17 C18 121.4(5) . . ?
C17 C18 H18 107.3 . . ?
C17 C18 C19 111.6(5) . . ?
C17 C18 C20 114.2(5) . . ?
C19 C18 H18 107.3 . . ?
C19 C18 C20 108.9(5) . . ?
C20 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21 119.4 . . ?
C22 C21 C17 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(6) . . ?
C24 C23 H23 119.1 . . ?
C16 C24 C25 122.6(5) . . ?
C23 C24 C16 117.1(5) . . ?
C23 C24 C25 120.2(5) . . ?
C24 C25 H25 107.9 . . ?
C24 C25 C26 113.9(6) . . ?
C24 C25 C27 109.4(6) . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C27 109.8(6) . . ?
C27 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.3(4) . . ?
C33 C28 N2 121.1(4) . . ?
C33 C28 C29 120.4(5) . . ?
C28 C29 C37 121.5(5) . . ?
C30 C29 C28 117.9(5) . . ?
C30 C29 C37 120.6(5) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(6) . . ?
C31 C30 H30 119.1 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 C34 121.6(5) . . ?
C32 C33 C28 118.8(5) . . ?
C32 C33 C34 119.6(5) . . ?
C33 C34 H34 108.0 . . ?
C33 C34 C35 111.7(5) . . ?
C33 C34 C36 110.6(5) . . ?
C35 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C36 C34 C35 110.4(5) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37 106.6 . . ?
C29 C37 C38 114.4(6) . . ?
C38 C37 H37 106.6 . . ?
C39 C37 C29 110.6(5) . . ?
C39 C37 H37 106.6 . . ?
C39 C37 C38 111.5(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 C41 124.7(4) . . ?
N2 C40 C45 118.8(4) . . ?
C41 C40 C45 116.4(4) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(5) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C46 115.5(4) . . ?
C44 C45 C40 121.8(5) . . ?
C44 C45 C46 122.7(4) . . ?
C47 C46 C45 118.2(4) . . ?
C47 C46 C51 118.7(4) . . ?
C51 C46 C45 122.7(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C48 C49 U1 83.5(3) . . ?
C48 C49 C52 117.8(5) . . ?
C50 C49 U1 77.8(3) . . ?
C50 C49 C48 118.6(5) . . ?
C50 C49 C52 123.3(5) . . ?
C52 C49 U1 103.0(3) . . ?
U1 C50 H50 115.8 . . ?
C49 C50 U1 74.8(3) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.8(5) . . ?
C51 C50 U1 80.3(3) . . ?
C51 C50 H50 119.6 . . ?
U1 C51 H51 120.0 . . ?
C46 C51 U1 78.4(3) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 U1 72.6(3) . . ?
C50 C51 C46 120.1(5) . . ?
C50 C51 H51 119.9 . . ?
C53 C52 C49 121.1(6) . . ?
C53 C52 C57 122.9(5) . . ?
C57 C52 C49 116.0(5) . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 118.5(7) . . ?
C55 C54 H54 120.7 . . ?
C54 C55 H55 118.7 . . ?
C54 C55 C56 122.6(6) . . ?
C56 C55 H55 118.7 . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.6(7) . . ?
C57 C56 H56 119.7 . . ?
N1 C57 C52 120.5(5) . . ?
N1 C57 C56 123.9(6) . . ?
C52 C57 C56 115.5(6) . . ?
N1 C58 C59 120.4(5) . . ?
C66 C58 N1 121.5(5) . . ?
C66 C58 C59 118.1(6) . . ?
C58 C59 C60 122.6(6) . . ?
C63 C59 C58 119.5(6) . . ?
C63 C59 C60 117.7(6) . . ?
C59 C60 H60 107.2 . . ?
C59 C60 C61 112.2(6) . . ?
C59 C60 C62 111.0(6) . . ?
C61 C60 H60 107.2 . . ?
C62 C60 H60 107.2 . . ?
C62 C60 C61 111.6(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63 119.1 . . ?
C64 C63 C59 121.7(7) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0(7) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(7) . . ?
C66 C65 H65 119.6 . . ?
C58 C66 C67 120.9(5) . . ?
C65 C66 C58 119.9(6) . . ?
C65 C66 C67 119.3(6) . . ?
N6 C67 C66 109.4(5) . . ?
N6 C67 C68 110.9(5) . . ?
N6 C67 C69 106.9(5) . . ?
C68 C67 C66 107.0(5) . . ?
C68 C67 C69 108.9(5) . . ?
C69 C67 C66 113.8(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C70 C71 H71A 102.7 . . ?
C70 C71 H71B 102.7 . . ?
C70 C71 C72 137(2) . . ?
H71A C71 H71B 105.0 . . ?
C72 C71 H71A 102.7 . . ?
C72 C71 H71B 102.7 . . ?
C71 C72 C71 140.3(16) 3_655 . ?
C72 C72 C71 66(3) 3_655 . ?
C72 C72 C71 75(3) 3_655 3_655 ?
C73 C74 H74A 92.1 . . ?
C73 C74 H74B 92.1 . . ?
C73 C74 C75 173(2) . . ?
H74A C74 H74B 103.0 . . ?
C75 C74 H74A 92.1 . . ?
C75 C74 H74B 92.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?

_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_uimnhcnphnc
_database_code_depnum_ccdc_archive 'CCDC 1958626'
loop_
_audit_author_name
_audit_author_address
'Munendra Yadav'
;University of Texas at El Paso
United States of America
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_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        UImNHCNPhNC
_chemical_formula_moiety         'C78 H91 N7 U, C4 H10 O'
_chemical_formula_sum            'C82 H101 N7 O U'
_chemical_formula_weight         1438.72
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1812(5)
_cell_length_b                   15.8571(6)
_cell_length_c                   19.6743(8)
_cell_angle_alpha                110.710(2)
_cell_angle_beta                 90.480(2)
_cell_angle_gamma                105.002(2)
_cell_volume                     3692.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.507
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1098 before and 0.0739 after correction. The Ratio of minimum to maximum transmission is 0.8473. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull brownish red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.738
_diffrn_reflns_theta_min         1.952
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Venture D8'
_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                12229
_reflns_number_total             14046
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         14046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+5.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0924
_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: O1A(0.5) C79A(0.5) H79A(0.5) H79B(0.5) H79C(0.5) C80A(0.5)
 H80A(0.5) H80B(0.5) C81A(0.5) H81A(0.5) H81B(0.5) C82A(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) O1B(0.5) C79B(0.5) H79D(0.5) H79E(0.5) H79F(0.5) C80B(0.5)
 H80C(0.5) H80D(0.5) C81B(0.5) H81C(0.5) H81D(0.5) C82B(0.5) H82D(0.5)
 H82E(0.5) H82F(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10), C33(H33), C40(H40), C48(H48), C55(H55), C60(H60), C67(H67)
3.b Secondary CH2 refined with riding coordinates:
 C80A(H80A,H80B), C81A(H81A,H81B), C80B(H80C,H80D), C81B(H81C,H81D)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C36(H36),
  C37(H37), C38(H38), C45(H45), C51(H51), C52(H52), C53(H53), C63(H63),
 C64(H64), C65(H65), C74(H74), C75(H75), C76(H76)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C78(H78A,H78B,H78C), C79A(H79A,H79B,
 H79C), C82A(H82A,H82B,H82C), C79B(H79D,H79E,H79F), C82B(H82D,H82E,H82F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.33274(2) 0.38441(2) 0.77308(2) 0.01771(5) Uani 1 1 d . . . . .
N1 N 0.1509(3) 0.3699(2) 0.79567(18) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.5074(3) 0.4984(2) 0.79954(17) 0.0209(7) Uani 1 1 d . . . . .
N3 N 0.3441(2) 0.2518(2) 0.69910(17) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.3063(3) 0.0817(2) 0.66491(18) 0.0214(7) Uani 1 1 d . . . . .
N5 N 0.3804(3) 0.1418(2) 0.58677(17) 0.0199(7) Uani 1 1 d . . . . .
N6 N 0.2977(3) 0.4617(2) 0.70442(19) 0.0238(7) Uani 1 1 d . . . . .
N7 N 0.2691(3) 0.5990(3) 0.6891(2) 0.0335(9) Uani 1 1 d . . . . .
C1 C 0.0918(3) 0.4100(3) 0.7591(2) 0.0237(8) Uani 1 1 d . . . . .
C2 C 0.0906(3) 0.5043(3) 0.7951(2) 0.0272(9) Uani 1 1 d . . . . .
C3 C 0.1474(4) 0.5633(3) 0.8716(2) 0.0312(10) Uani 1 1 d . . . . .
H3 H 0.210143 0.540628 0.876705 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1883(4) 0.6675(3) 0.8855(3) 0.0431(12) Uani 1 1 d . . . . .
H4A H 0.233095 0.676352 0.847715 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.229657 0.700268 0.933650 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.128411 0.693068 0.884207 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.0791(4) 0.5509(4) 0.9310(3) 0.0392(11) Uani 1 1 d . . . . .
H5A H 0.017078 0.573131 0.928033 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.120054 0.587165 0.979019 0.059 Uiso 1 1 calc GR . . . .
H5C H 0.056117 0.484247 0.924387 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.0354(3) 0.5428(3) 0.7585(3) 0.0312(10) Uani 1 1 d . . . . .
H6 H 0.034508 0.606274 0.781552 0.037 Uiso 1 1 calc R . . . .
C7 C -0.0184(3) 0.4902(3) 0.6893(2) 0.0313(10) Uani 1 1 d . . . . .
H7 H -0.055730 0.517527 0.665350 0.038 Uiso 1 1 calc R . . . .
C8 C -0.0172(3) 0.3977(3) 0.6552(2) 0.0298(10) Uani 1 1 d . . . . .
H8 H -0.053698 0.361985 0.607729 0.036 Uiso 1 1 calc R . . . .
C9 C 0.0364(3) 0.3561(3) 0.6895(2) 0.0251(9) Uani 1 1 d . . . . .
C10 C 0.0338(3) 0.2536(3) 0.6507(2) 0.0263(9) Uani 1 1 d . . . . .
H10 H 0.060998 0.232301 0.687536 0.032 Uiso 1 1 calc R . . . .
C11 C 0.1052(4) 0.2410(3) 0.5896(2) 0.0341(10) Uani 1 1 d . . . . .
H11A H 0.077216 0.256667 0.550696 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.107666 0.175566 0.569747 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.176569 0.282503 0.608941 0.051 Uiso 1 1 calc GR . . . .
C12 C -0.0788(4) 0.1903(3) 0.6205(3) 0.0341(10) Uani 1 1 d . . . . .
H12A H -0.124462 0.198841 0.660012 0.051 Uiso 1 1 calc GR . . . .
H12B H -0.077789 0.124521 0.600122 0.051 Uiso 1 1 calc GR . . . .
H12C H -0.106140 0.207084 0.582029 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.0889(3) 0.3271(3) 0.8390(2) 0.0216(8) Uani 1 1 d . . . . .
C14 C -0.0225(3) 0.3047(3) 0.8341(2) 0.0262(9) Uani 1 1 d . . . . .
H14 H -0.059884 0.319936 0.800600 0.031 Uiso 1 1 calc R . . . .
C15 C -0.0780(3) 0.2607(3) 0.8777(2) 0.0308(10) Uani 1 1 d . . . . .
H15 H -0.152973 0.245720 0.873105 0.037 Uiso 1 1 calc R . . . .
C16 C -0.0271(3) 0.2382(3) 0.9275(3) 0.0315(10) Uani 1 1 d . . . . .
H16 H -0.066253 0.207981 0.956932 0.038 Uiso 1 1 calc R . . . .
C17 C 0.0828(3) 0.2604(3) 0.9340(2) 0.0288(9) Uani 1 1 d . . . . .
H17 H 0.118977 0.245155 0.968021 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1397(3) 0.3047(3) 0.8912(2) 0.0233(8) Uani 1 1 d . . . . .
C19 C 0.2564(3) 0.3328(3) 0.8978(2) 0.0214(8) Uani 1 1 d . . . . .
C20 C 0.3122(3) 0.2684(3) 0.8669(2) 0.0214(8) Uani 1 1 d . . . . .
H20 H 0.276810 0.203174 0.849191 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4208(3) 0.2984(3) 0.8612(2) 0.0201(8) Uani 1 1 d . . . . .
H21 H 0.457603 0.253237 0.838838 0.024 Uiso 1 1 calc R . . . .
C22 C 0.4748(3) 0.3933(3) 0.8879(2) 0.0203(8) Uani 1 1 d . . . . .
C23 C 0.4190(3) 0.4580(3) 0.9263(2) 0.0205(8) Uani 1 1 d . . . . .
H23 H 0.456141 0.522525 0.949464 0.025 Uiso 1 1 calc R . . . .
C24 C 0.3123(3) 0.4291(3) 0.9307(2) 0.0227(8) Uani 1 1 d . . . . .
H24 H 0.276141 0.473795 0.955700 0.027 Uiso 1 1 calc R . . . .
C25 C 0.5840(3) 0.4300(3) 0.8721(2) 0.0211(8) Uani 1 1 d . . . . .
C26 C 0.6703(3) 0.4101(3) 0.8979(2) 0.0226(8) Uani 1 1 d . . . . .
H26 H 0.659325 0.367166 0.922504 0.027 Uiso 1 1 calc R . . . .
C27 C 0.7723(3) 0.4526(3) 0.8880(2) 0.0256(9) Uani 1 1 d . . . . .
H27 H 0.831130 0.438145 0.904641 0.031 Uiso 1 1 calc R . . . .
C28 C 0.7866(3) 0.5164(3) 0.8535(2) 0.0262(9) Uani 1 1 d . . . . .
H28 H 0.856305 0.548027 0.848554 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7016(3) 0.5352(3) 0.8259(2) 0.0247(9) Uani 1 1 d . . . . .
H29 H 0.713814 0.579424 0.802502 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5968(3) 0.4894(3) 0.8322(2) 0.0208(8) Uani 1 1 d . . . . .
C31 C 0.5272(3) 0.5806(3) 0.7804(2) 0.0197(8) Uani 1 1 d . . . . .
C32 C 0.5381(3) 0.6698(3) 0.8359(2) 0.0238(8) Uani 1 1 d . . . . .
C33 C 0.5509(3) 0.6865(3) 0.9170(2) 0.0266(9) Uani 1 1 d . . . . .
H33 H 0.561241 0.628324 0.921491 0.032 Uiso 1 1 calc R . . . .
C34 C 0.6486(4) 0.7673(3) 0.9566(3) 0.0407(12) Uani 1 1 d . . . . .
H34A H 0.710423 0.756127 0.931438 0.061 Uiso 1 1 calc GR . . . .
H34B H 0.660031 0.771217 1.007096 0.061 Uiso 1 1 calc GR . . . .
H34C H 0.638115 0.826325 0.956852 0.061 Uiso 1 1 calc GR . . . .
C35 C 0.4529(4) 0.7039(3) 0.9534(3) 0.0375(11) Uani 1 1 d . . . . .
H35A H 0.437959 0.758211 0.947002 0.056 Uiso 1 1 calc GR . . . .
H35B H 0.465126 0.716365 1.005714 0.056 Uiso 1 1 calc GR . . . .
H35C H 0.392510 0.648357 0.930992 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.5419(4) 0.7468(3) 0.8159(2) 0.0305(10) Uani 1 1 d . . . . .
H36 H 0.545855 0.806025 0.852634 0.037 Uiso 1 1 calc R . . . .
C37 C 0.5401(4) 0.7379(3) 0.7433(2) 0.0315(10) Uani 1 1 d . . . . .
H37 H 0.538974 0.789736 0.729999 0.038 Uiso 1 1 calc R . . . .
C38 C 0.5398(4) 0.6529(3) 0.6906(2) 0.0279(9) Uani 1 1 d . . . . .
H38 H 0.542988 0.648026 0.641125 0.033 Uiso 1 1 calc R . . . .
C39 C 0.5351(3) 0.5743(3) 0.7078(2) 0.0214(8) Uani 1 1 d . . . . .
C40 C 0.5490(3) 0.4874(3) 0.6476(2) 0.0250(9) Uani 1 1 d . . . . .
H40 H 0.540473 0.436472 0.667646 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4685(4) 0.4512(3) 0.5801(2) 0.0299(10) Uani 1 1 d . . . . .
H41A H 0.397693 0.428092 0.592793 0.045 Uiso 1 1 calc GR . . . .
H41B H 0.486417 0.399991 0.541356 0.045 Uiso 1 1 calc GR . . . .
H41C H 0.469948 0.502395 0.562867 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.6620(4) 0.5098(3) 0.6256(3) 0.0332(10) Uani 1 1 d . . . . .
H42A H 0.672929 0.561526 0.607730 0.050 Uiso 1 1 calc GR . . . .
H42B H 0.671636 0.454106 0.586931 0.050 Uiso 1 1 calc GR . . . .
H42C H 0.713206 0.528112 0.668240 0.050 Uiso 1 1 calc GR . . . .
C43 C 0.3445(3) 0.1683(3) 0.6558(2) 0.0200(8) Uani 1 1 d . . . . .
C44 C 0.3165(3) 0.0081(3) 0.6028(2) 0.0253(9) Uani 1 1 d . . . . .
C45 C 0.3612(3) 0.0445(3) 0.5557(2) 0.0250(9) Uani 1 1 d . . . . .
H45 H 0.377527 0.010258 0.508784 0.030 Uiso 1 1 calc R . . . .
C46 C 0.2793(3) 0.0649(3) 0.7307(2) 0.0214(8) Uani 1 1 d . . . . .
C47 C 0.3593(3) 0.0594(3) 0.7759(2) 0.0261(9) Uani 1 1 d . . . . .
C48 C 0.4709(3) 0.0656(3) 0.7559(2) 0.0286(9) Uani 1 1 d . . . . .
H48 H 0.484898 0.101651 0.722715 0.034 Uiso 1 1 calc R . . . .
C49 C 0.5569(4) 0.1139(3) 0.8215(3) 0.0405(12) Uani 1 1 d . . . . .
H49A H 0.549538 0.176201 0.850344 0.061 Uiso 1 1 calc GR . . . .
H49B H 0.626728 0.120557 0.803807 0.061 Uiso 1 1 calc GR . . . .
H49C H 0.549180 0.075954 0.852015 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.4820(4) -0.0329(3) 0.7146(3) 0.0414(12) Uani 1 1 d . . . . .
H50A H 0.469760 -0.069163 0.746516 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.553399 -0.028014 0.699659 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.430040 -0.064507 0.671176 0.062 Uiso 1 1 calc GR . . . .
C51 C 0.3297(4) 0.0402(3) 0.8379(2) 0.0289(9) Uani 1 1 d . . . . .
H51 H 0.382079 0.037832 0.870151 0.035 Uiso 1 1 calc R . . . .
C52 C 0.2265(4) 0.0244(3) 0.8534(2) 0.0323(10) Uani 1 1 d . . . . .
H52 H 0.208530 0.011907 0.896247 0.039 Uiso 1 1 calc R . . . .
C53 C 0.1485(4) 0.0267(3) 0.8070(2) 0.0298(10) Uani 1 1 d . . . . .
H53 H 0.077207 0.013644 0.817519 0.036 Uiso 1 1 calc R . . . .
C54 C 0.1733(3) 0.0478(3) 0.7450(2) 0.0253(9) Uani 1 1 d . . . . .
C55 C 0.0883(3) 0.0526(3) 0.6947(2) 0.0263(9) Uani 1 1 d . . . . .
H55 H 0.119412 0.105865 0.678318 0.032 Uiso 1 1 calc R . . . .
C56 C -0.0070(3) 0.0723(3) 0.7345(3) 0.0323(10) Uani 1 1 d . . . . .
H56A H -0.044808 0.017228 0.745178 0.049 Uiso 1 1 calc GR . . . .
H56B H -0.054427 0.085593 0.703515 0.049 Uiso 1 1 calc GR . . . .
H56C H 0.017120 0.126581 0.780355 0.049 Uiso 1 1 calc GR . . . .
C57 C 0.0518(4) -0.0377(3) 0.6261(3) 0.0357(11) Uani 1 1 d . . . . .
H57A H 0.112997 -0.049631 0.600360 0.054 Uiso 1 1 calc GR . . . .
H57B H 0.000793 -0.030178 0.593717 0.054 Uiso 1 1 calc GR . . . .
H57C H 0.018496 -0.090680 0.640544 0.054 Uiso 1 1 calc GR . . . .
C58 C 0.4489(3) 0.1975(3) 0.5515(2) 0.0201(8) Uani 1 1 d . . . . .
C59 C 0.4088(3) 0.1970(3) 0.4855(2) 0.0223(8) Uani 1 1 d . . . . .
C60 C 0.2920(3) 0.1638(3) 0.4591(2) 0.0246(9) Uani 1 1 d . . . . .
H60 H 0.252759 0.147512 0.498129 0.029 Uiso 1 1 calc R . . . .
C61 C 0.2543(4) 0.2415(3) 0.4468(3) 0.0339(10) Uani 1 1 d . . . . .
H61A H 0.177683 0.219730 0.433333 0.051 Uiso 1 1 calc GR . . . .
H61B H 0.289628 0.257091 0.407448 0.051 Uiso 1 1 calc GR . . . .
H61C H 0.271592 0.297440 0.491918 0.051 Uiso 1 1 calc GR . . . .
C62 C 0.2648(4) 0.0759(3) 0.3895(3) 0.0355(11) Uani 1 1 d . . . . .
H62A H 0.300027 0.090622 0.349779 0.053 Uiso 1 1 calc GR . . . .
H62B H 0.188129 0.054105 0.376079 0.053 Uiso 1 1 calc GR . . . .
H62C H 0.288757 0.026486 0.397962 0.053 Uiso 1 1 calc GR . . . .
C63 C 0.4811(3) 0.2289(3) 0.4426(2) 0.0264(9) Uani 1 1 d . . . . .
H63 H 0.456139 0.228387 0.397050 0.032 Uiso 1 1 calc R . . . .
C64 C 0.5884(3) 0.2611(3) 0.4649(2) 0.0276(9) Uani 1 1 d . . . . .
H64 H 0.636331 0.281178 0.434269 0.033 Uiso 1 1 calc R . . . .
C65 C 0.6258(3) 0.2642(3) 0.5318(2) 0.0259(9) Uani 1 1 d . . . . .
H65 H 0.699458 0.288153 0.547472 0.031 Uiso 1 1 calc R . . . .
C66 C 0.5570(3) 0.2325(3) 0.5767(2) 0.0235(8) Uani 1 1 d . . . . .
C67 C 0.6005(3) 0.2285(3) 0.6474(2) 0.0247(9) Uani 1 1 d . . . . .
H67 H 0.542557 0.227499 0.679838 0.030 Uiso 1 1 calc R . . . .
C68 C 0.6937(3) 0.3127(3) 0.6888(2) 0.0293(9) Uani 1 1 d . . . . .
H68A H 0.710313 0.311712 0.737127 0.044 Uiso 1 1 calc GR . . . .
H68B H 0.675373 0.370754 0.694566 0.044 Uiso 1 1 calc GR . . . .
H68C H 0.755224 0.309754 0.661429 0.044 Uiso 1 1 calc GR . . . .
C69 C 0.6320(3) 0.1369(3) 0.6302(2) 0.0276(9) Uani 1 1 d . . . . .
H69A H 0.570067 0.083079 0.606898 0.041 Uiso 1 1 calc GR . . . .
H69B H 0.658633 0.133889 0.675737 0.041 Uiso 1 1 calc GR . . . .
H69C H 0.687211 0.135261 0.597170 0.041 Uiso 1 1 calc GR . . . .
C70 C 0.2795(3) 0.5265(3) 0.6926(2) 0.0248(9) Uani 1 1 d . . . . .
C71 C 0.2158(3) 0.6286(3) 0.6450(3) 0.0313(10) Uani 1 1 d . . . . .
C72 C 0.1722(4) 0.5700(3) 0.5727(3) 0.0339(10) Uani 1 1 d . . . . .
C73 C 0.1815(4) 0.4720(3) 0.5400(3) 0.0385(11) Uani 1 1 d . . . . .
H73A H 0.256137 0.473777 0.537268 0.058 Uiso 1 1 calc GR . . . .
H73B H 0.143308 0.441219 0.490764 0.058 Uiso 1 1 calc GR . . . .
H73C H 0.150996 0.436770 0.570589 0.058 Uiso 1 1 calc GR . . . .
C74 C 0.1205(4) 0.6058(4) 0.5315(3) 0.0452(13) Uani 1 1 d . . . . .
H74 H 0.089313 0.566833 0.483166 0.054 Uiso 1 1 calc R . . . .
C75 C 0.1143(5) 0.6982(4) 0.5606(3) 0.0512(14) Uani 1 1 d . . . . .
H75 H 0.079379 0.721917 0.532144 0.061 Uiso 1 1 calc R . . . .
C76 C 0.1593(4) 0.7549(4) 0.6311(3) 0.0476(14) Uani 1 1 d . . . . .
H76 H 0.155501 0.817895 0.650494 0.057 Uiso 1 1 calc R . . . .
C77 C 0.2098(4) 0.7219(3) 0.6741(3) 0.0359(11) Uani 1 1 d . . . . .
C78 C 0.2568(4) 0.7843(4) 0.7500(3) 0.0464(13) Uani 1 1 d . . . . .
H78A H 0.208385 0.770572 0.784617 0.070 Uiso 1 1 calc GR . . . .
H78B H 0.268833 0.850007 0.755178 0.070 Uiso 1 1 calc GR . . . .
H78C H 0.324251 0.773347 0.760031 0.070 Uiso 1 1 calc GR . . . .
H44 H 0.297(3) -0.050(3) 0.598(2) 0.021(11) Uiso 1 1 d . . . . .
O1A O -0.0797(11) 0.8400(10) 0.8416(8) 0.115(4) Uiso 0.5 1 d . . P A 1
C79A C -0.030(2) 0.9385(16) 0.9724(14) 0.142(9) Uiso 0.5 1 d . . P A 1
H79A H -0.070583 0.972922 0.955975 0.213 Uiso 0.5 1 calc GR . P A 1
H79B H 0.042584 0.978090 0.989999 0.213 Uiso 0.5 1 calc GR . P A 1
H79C H -0.062889 0.921904 1.012184 0.213 Uiso 0.5 1 calc GR . P A 1
C80A C -0.029(2) 0.845(2) 0.9061(17) 0.178(12) Uiso 0.5 1 d . . P A 1
H80A H 0.045005 0.844401 0.899088 0.214 Uiso 0.5 1 calc R . P A 1
H80B H -0.064823 0.789982 0.917901 0.214 Uiso 0.5 1 calc R . P A 1
C81A C -0.0736(13) 0.7701(12) 0.7848(9) 0.081(4) Uiso 0.5 1 d . . P A 1
H81A H 0.003510 0.779398 0.783775 0.097 Uiso 0.5 1 calc R . P A 1
H81B H -0.098849 0.715766 0.800080 0.097 Uiso 0.5 1 calc R . P A 1
C82A C -0.1023(17) 0.7429(15) 0.7297(12) 0.116(7) Uiso 0.5 1 d . . P A 1
H82A H -0.043803 0.754220 0.700734 0.174 Uiso 0.5 1 calc GR . P A 1
H82B H -0.154730 0.773576 0.722170 0.174 Uiso 0.5 1 calc GR . P A 1
H82C H -0.135394 0.675165 0.714380 0.174 Uiso 0.5 1 calc GR . P A 1
O1B O 0.6270(9) -0.0032(8) 0.9379(6) 0.090(3) Uiso 0.5 1 d . . P B -1
C79B C 0.7632(10) -0.0206(9) 0.8495(7) 0.059(3) Uiso 0.5 1 d . . P B -1
H79D H 0.698456 -0.056027 0.815840 0.088 Uiso 0.5 1 calc GR . P B -1
H79E H 0.799334 -0.064380 0.856110 0.088 Uiso 0.5 1 calc GR . P B -1
H79F H 0.809793 0.021317 0.829148 0.088 Uiso 0.5 1 calc GR . P B -1
C80B C 0.7341(13) 0.0392(13) 0.9254(9) 0.090(5) Uiso 0.5 1 d . . P B -1
H80C H 0.785035 0.044273 0.964935 0.108 Uiso 0.5 1 calc R . P B -1
H80D H 0.739865 0.103350 0.926999 0.108 Uiso 0.5 1 calc R . P B -1
C81B C 0.6150(11) 0.0495(10) 1.0095(8) 0.067(3) Uiso 0.5 1 d . . P B -1
H81C H 0.640439 0.029708 1.047328 0.080 Uiso 0.5 1 calc R . P B -1
H81D H 0.639839 0.118394 1.022897 0.080 Uiso 0.5 1 calc R . P B -1
C82B C 0.5285(9) 0.0170(10) 0.9890(7) 0.051(3) Uiso 0.5 1 d . . P B -1
H82D H 0.520355 -0.034645 0.941787 0.077 Uiso 0.5 1 calc GR . P B -1
H82E H 0.498103 0.064570 0.983177 0.077 Uiso 0.5 1 calc GR . P B -1
H82F H 0.491883 -0.007205 1.024307 0.077 Uiso 0.5 1 calc GR . P B -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 N1 2.409(3) . ?
U1 N2 2.449(3) . ?
U1 N3 2.136(3) . ?
U1 N6 2.235(3) . ?
U1 C19 2.957(4) . ?
U1 C20 3.002(4) . ?
U1 C21 2.944(4) . ?
U1 C22 2.863(4) . ?
U1 C23 2.917(4) . ?
U1 C24 2.958(4) . ?
N1 C1 1.449(5) . ?
N1 C13 1.410(5) . ?
N2 C30 1.400(5) . ?
N2 C31 1.445(5) . ?
N3 C43 1.299(5) . ?
N4 C43 1.410(5) . ?
N4 C44 1.396(5) . ?
N4 C46 1.441(5) . ?
N5 C43 1.397(5) . ?
N5 C45 1.396(5) . ?
N5 C58 1.453(5) . ?
N6 C70 1.210(5) . ?
N7 C70 1.217(5) . ?
N7 C71 1.384(6) . ?
C1 C2 1.414(6) . ?
C1 C9 1.405(6) . ?
C2 C3 1.524(6) . ?
C2 C6 1.397(6) . ?
C3 C4 1.521(7) . ?
C3 C5 1.518(7) . ?
C6 C7 1.389(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.522(6) . ?
C10 C11 1.522(6) . ?
C10 C12 1.535(6) . ?
C13 C14 1.414(6) . ?
C13 C18 1.414(6) . ?
C14 C15 1.389(6) . ?
C15 C16 1.379(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.386(6) . ?
C18 C19 1.477(6) . ?
C19 C20 1.383(5) . ?
C19 C24 1.416(6) . ?
C20 C21 1.405(6) . ?
C21 C22 1.388(5) . ?
C22 C23 1.420(5) . ?
C22 C25 1.486(6) . ?
C23 C24 1.375(6) . ?
C25 C26 1.392(5) . ?
C25 C30 1.406(6) . ?
C26 C27 1.388(6) . ?
C27 C28 1.381(6) . ?
C28 C29 1.384(6) . ?
C29 C30 1.412(6) . ?
C31 C32 1.419(5) . ?
C31 C39 1.403(5) . ?
C32 C33 1.523(6) . ?
C32 C36 1.398(6) . ?
C33 C34 1.527(6) . ?
C33 C35 1.522(6) . ?
C36 C37 1.383(6) . ?
C37 C38 1.379(6) . ?
C38 C39 1.390(6) . ?
C39 C40 1.521(5) . ?
C40 C41 1.529(6) . ?
C40 C42 1.542(6) . ?
C44 C45 1.323(6) . ?
C46 C47 1.413(6) . ?
C46 C54 1.403(6) . ?
C47 C48 1.515(6) . ?
C47 C51 1.393(6) . ?
C48 C49 1.536(6) . ?
C48 C50 1.530(6) . ?
C51 C52 1.376(6) . ?
C52 C53 1.384(7) . ?
C53 C54 1.395(6) . ?
C54 C55 1.523(6) . ?
C55 C56 1.528(6) . ?
C55 C57 1.539(6) . ?
C58 C59 1.393(6) . ?
C58 C66 1.403(6) . ?
C59 C60 1.514(6) . ?
C59 C63 1.393(6) . ?
C60 C61 1.533(6) . ?
C60 C62 1.526(6) . ?
C63 C64 1.381(6) . ?
C64 C65 1.382(6) . ?
C65 C66 1.395(6) . ?
C66 C67 1.528(6) . ?
C67 C68 1.523(6) . ?
C67 C69 1.538(6) . ?
C71 C72 1.411(7) . ?
C71 C77 1.410(6) . ?
C72 C73 1.495(7) . ?
C72 C74 1.401(7) . ?
C74 C75 1.396(8) . ?
C75 C76 1.383(8) . ?
C76 C77 1.383(7) . ?
C77 C78 1.488(7) . ?
O1A C80A 1.40(3) . ?
O1A C81A 1.286(19) . ?
C79A C80A 1.59(3) . ?
C81A C82A 1.04(2) . ?
O1B C80B 1.462(19) . ?
O1B C81B 1.395(17) . ?
C79B C80B 1.57(2) . ?
C81B C82B 1.126(17) . ?

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
N1 U1 N2 142.58(11) . . ?
N1 U1 C19 60.51(11) . . ?
N1 U1 C20 80.36(11) . . ?
N1 U1 C21 107.14(11) . . ?
N1 U1 C22 116.90(11) . . ?
N1 U1 C23 96.08(11) . . ?
N1 U1 C24 69.55(11) . . ?
N2 U1 C19 114.66(11) . . ?
N2 U1 C20 111.02(11) . . ?
N2 U1 C21 86.14(11) . . ?
N2 U1 C22 62.28(11) . . ?
N2 U1 C23 66.37(11) . . ?
N2 U1 C24 91.52(11) . . ?
N3 U1 N1 108.53(12) . . ?
N3 U1 N2 108.78(11) . . ?
N3 U1 N6 106.50(12) . . ?
N3 U1 C19 100.31(11) . . ?
N3 U1 C20 76.62(11) . . ?
N3 U1 C21 73.36(11) . . ?
N3 U1 C22 94.85(11) . . ?
N3 U1 C23 121.38(11) . . ?
N3 U1 C24 124.25(11) . . ?
N6 U1 N1 83.27(12) . . ?
N6 U1 N2 83.72(12) . . ?
N6 U1 C19 140.36(12) . . ?
N6 U1 C20 163.44(12) . . ?
N6 U1 C21 169.21(12) . . ?
N6 U1 C22 144.42(12) . . ?
N6 U1 C23 129.13(12) . . ?
N6 U1 C24 127.47(12) . . ?
C19 U1 C20 26.82(10) . . ?
C19 U1 C24 27.71(11) . . ?
C21 U1 C19 48.50(11) . . ?
C21 U1 C20 27.31(11) . . ?
C21 U1 C24 56.39(11) . . ?
C22 U1 C19 57.98(11) . . ?
C22 U1 C20 48.83(11) . . ?
C22 U1 C21 27.61(11) . . ?
C22 U1 C23 28.43(11) . . ?
C22 U1 C24 49.50(11) . . ?
C23 U1 C19 48.58(11) . . ?
C23 U1 C20 55.80(11) . . ?
C23 U1 C21 48.44(10) . . ?
C23 U1 C24 27.07(11) . . ?
C24 U1 C20 47.70(11) . . ?
C1 N1 U1 116.9(2) . . ?
C13 N1 U1 130.8(2) . . ?
C13 N1 C1 112.3(3) . . ?
C30 N2 U1 124.1(2) . . ?
C30 N2 C31 114.0(3) . . ?
C31 N2 U1 121.9(2) . . ?
C43 N3 U1 175.7(3) . . ?
C43 N4 C46 128.6(3) . . ?
C44 N4 C43 110.4(3) . . ?
C44 N4 C46 119.9(3) . . ?
C43 N5 C58 130.7(3) . . ?
C45 N5 C43 110.6(3) . . ?
C45 N5 C58 117.4(3) . . ?
C70 N6 U1 156.1(3) . . ?
C70 N7 C71 139.6(4) . . ?
C2 C1 N1 118.7(4) . . ?
C9 C1 N1 120.6(4) . . ?
C9 C1 C2 120.7(4) . . ?
C1 C2 C3 121.6(4) . . ?
C6 C2 C1 118.1(4) . . ?
C6 C2 C3 120.3(4) . . ?
C4 C3 C2 113.7(4) . . ?
C5 C3 C2 112.4(4) . . ?
C5 C3 C4 108.8(4) . . ?
C7 C6 C2 121.4(4) . . ?
C8 C7 C6 119.6(4) . . ?
C7 C8 C9 121.1(4) . . ?
C1 C9 C10 121.7(4) . . ?
C8 C9 C1 119.0(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 C11 111.9(4) . . ?
C9 C10 C12 112.1(3) . . ?
C11 C10 C12 109.8(4) . . ?
N1 C13 C14 124.1(4) . . ?
N1 C13 C18 119.1(4) . . ?
C18 C13 C14 116.7(4) . . ?
C15 C14 C13 120.6(4) . . ?
C16 C15 C14 121.7(4) . . ?
C15 C16 C17 118.8(4) . . ?
C18 C17 C16 120.4(4) . . ?
C13 C18 C19 115.8(4) . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 C19 122.5(4) . . ?
C18 C19 U1 110.5(2) . . ?
C20 C19 U1 78.4(2) . . ?
C20 C19 C18 121.6(4) . . ?
C20 C19 C24 118.8(4) . . ?
C24 C19 U1 76.2(2) . . ?
C24 C19 C18 119.3(3) . . ?
C19 C20 U1 74.8(2) . . ?
C19 C20 C21 120.8(4) . . ?
C21 C20 U1 74.1(2) . . ?
C20 C21 U1 78.6(2) . . ?
C22 C21 U1 72.9(2) . . ?
C22 C21 C20 120.7(4) . . ?
C21 C22 U1 79.5(2) . . ?
C21 C22 C23 117.8(4) . . ?
C21 C22 C25 123.0(3) . . ?
C23 C22 U1 77.9(2) . . ?
C23 C22 C25 119.0(3) . . ?
C25 C22 U1 107.4(2) . . ?
C22 C23 U1 73.7(2) . . ?
C24 C23 U1 78.1(2) . . ?
C24 C23 C22 121.4(4) . . ?
C19 C24 U1 76.1(2) . . ?
C23 C24 U1 74.8(2) . . ?
C23 C24 C19 119.9(4) . . ?
C26 C25 C22 122.2(4) . . ?
C26 C25 C30 121.3(4) . . ?
C30 C25 C22 116.5(3) . . ?
C27 C26 C25 120.5(4) . . ?
C28 C27 C26 118.7(4) . . ?
C27 C28 C29 121.4(4) . . ?
C28 C29 C30 120.9(4) . . ?
N2 C30 C25 119.4(4) . . ?
N2 C30 C29 123.7(4) . . ?
C25 C30 C29 116.9(4) . . ?
C32 C31 N2 119.5(3) . . ?
C39 C31 N2 121.4(3) . . ?
C39 C31 C32 119.1(4) . . ?
C31 C32 C33 122.7(4) . . ?
C36 C32 C31 119.0(4) . . ?
C36 C32 C33 118.2(4) . . ?
C32 C33 C34 111.2(4) . . ?
C35 C33 C32 112.0(4) . . ?
C35 C33 C34 110.5(4) . . ?
C37 C36 C32 121.0(4) . . ?
C38 C37 C36 119.2(4) . . ?
C37 C38 C39 121.8(4) . . ?
C31 C39 C40 122.8(4) . . ?
C38 C39 C31 119.2(4) . . ?
C38 C39 C40 117.8(4) . . ?
C39 C40 C41 113.3(3) . . ?
C39 C40 C42 109.0(3) . . ?
C41 C40 C42 109.8(4) . . ?
N3 C43 N4 129.2(4) . . ?
N3 C43 N5 128.0(4) . . ?
N5 C43 N4 102.7(3) . . ?
C45 C44 N4 108.0(4) . . ?
C44 C45 N5 108.3(4) . . ?
C47 C46 N4 118.8(4) . . ?
C54 C46 N4 118.9(4) . . ?
C54 C46 C47 122.2(4) . . ?
C46 C47 C48 122.5(4) . . ?
C51 C47 C46 117.2(4) . . ?
C51 C47 C48 120.1(4) . . ?
C47 C48 C49 114.5(4) . . ?
C47 C48 C50 110.1(4) . . ?
C50 C48 C49 107.7(4) . . ?
C52 C51 C47 121.5(4) . . ?
C51 C52 C53 120.4(4) . . ?
C52 C53 C54 120.9(4) . . ?
C46 C54 C55 121.1(4) . . ?
C53 C54 C46 117.7(4) . . ?
C53 C54 C55 121.1(4) . . ?
C54 C55 C56 111.6(4) . . ?
C54 C55 C57 112.0(3) . . ?
C56 C55 C57 109.7(4) . . ?
C59 C58 N5 118.0(3) . . ?
C59 C58 C66 122.5(4) . . ?
C66 C58 N5 118.2(3) . . ?
C58 C59 C60 123.2(4) . . ?
C63 C59 C58 117.4(4) . . ?
C63 C59 C60 119.4(4) . . ?
C59 C60 C61 111.2(3) . . ?
C59 C60 C62 111.9(3) . . ?
C62 C60 C61 110.1(4) . . ?
C64 C63 C59 121.5(4) . . ?
C63 C64 C65 119.9(4) . . ?
C64 C65 C66 120.9(4) . . ?
C58 C66 C67 121.9(4) . . ?
C65 C66 C58 117.7(4) . . ?
C65 C66 C67 120.2(4) . . ?
C66 C67 C69 109.6(3) . . ?
C68 C67 C66 113.3(4) . . ?
C68 C67 C69 110.2(3) . . ?
N6 C70 N7 171.6(5) . . ?
N7 C71 C72 122.2(4) . . ?
N7 C71 C77 117.2(4) . . ?
C77 C71 C72 120.5(4) . . ?
C71 C72 C73 121.2(4) . . ?
C74 C72 C71 118.5(4) . . ?
C74 C72 C73 120.3(5) . . ?
C75 C74 C72 120.8(5) . . ?
C76 C75 C74 119.6(5) . . ?
C77 C76 C75 121.4(5) . . ?
C71 C77 C78 120.6(4) . . ?
C76 C77 C71 119.1(5) . . ?
C76 C77 C78 120.3(5) . . ?
C81A O1A C80A 114.0(19) . . ?
O1A C80A C79A 111(2) . . ?
C82A C81A O1A 136(2) . . ?
C81B O1B C80B 106.1(12) . . ?
O1B C80B C79B 111.5(13) . . ?
C82B C81B O1B 82.5(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
