# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_matlrv04
_database_code_depnum_ccdc_archive 'CCDC 2192830'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;
_audit_creation_date             2022-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H65 N5 O2 Si2 U, C4 H10 O'
_chemical_formula_sum            'C60 H75 N5 O3 Si2 U'
_chemical_formula_weight         1208.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.21430(10)
_cell_length_b                   22.69980(10)
_cell_length_c                   19.21290(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.1300(10)
_cell_angle_gamma                90
_cell_volume                     5730.19(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    63438
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9400
_cell_measurement_theta_min      3.8710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -6 7 0.0434
0 15 2 0.0086
0 -15 -2 0.0086
7 3 4 0.0780
4 6 -10 0.0581
8 5 0 0.0660
0 4 -12 0.0645

_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.017
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.5991 -6.1215 7.0390 0.1761 0.0151 -0.9843
-0.3174 14.5969 1.6680 0.0744 -0.9429 0.3248
0.3174 -14.5969 -1.6680 -0.0744 0.9429 -0.3248
7.4644 2.8156 4.4672 0.7394 0.0594 0.6707
4.3026 5.8359 -10.2031 -0.5387 -0.0437 0.8414
8.0867 4.8028 -0.4131 0.4043 0.0310 0.9141
-0.3335 3.7289 -11.9334 -0.9191 -0.0733 0.3873

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.443
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -19.00   0.50    0.73    --  -91.75  92.00 144.00  120
  2  ω    -77.00  26.00   0.50    0.18    --  -47.17  92.00 144.00  206
  3  ω    -16.00  28.00   0.50    0.18    --  -47.17  19.00 -60.00   88
  4  ω    -16.00  28.00   0.50    0.18    --  -47.17  19.00 -90.00   88
  5  ω    -16.00  28.00   0.50    0.18    --  -47.17  19.00-120.00   88
  6  ω     32.00 120.00   0.50    0.18    --   47.17  57.00-120.00  176
  7  ω     25.00 120.00   0.50    0.18    --   47.17  77.00 -90.00  190
  8  ω     32.00 120.00   0.50    0.18    --   47.17  57.00   0.00  176
  9  ω     25.00 120.00   0.50    0.18    --   47.17  77.00  30.00  190
 10  ω     25.00 120.00   0.50    0.18    --   47.17  77.00 150.00  190
 11  ω     32.00 120.00   0.50    0.18    --   47.17  57.00 120.00  176
 12  ω    101.00 178.00   0.50    0.73    --  113.25  45.00  30.00  154
 13  ω    101.00 178.00   0.50    0.73    --  113.25  30.00  90.00  154
 14  ω    101.00 178.00   0.50    0.73    --  113.25  30.00 -30.00  154
 15  ω    101.00 178.00   0.50    0.73    --  113.25  30.00 -60.00  154
 16  ω    101.00 178.00   0.50    0.73    --  113.25  30.00-180.00  154
 17  ω    101.00 178.00   0.50    0.73    --  113.25  45.00-150.00  154
 18  ω    100.00 178.00   0.50    0.73    --  113.25  15.00 -90.00  156
 19  ω    101.00 178.00   0.50    0.73    --  113.25  30.00 120.00  154
 20  ω    102.00 178.00   0.50    0.73    --  113.25  92.00 144.00  152
 21  ω     42.00 136.00   0.50    0.73    --  113.25 -77.00 150.00  188
 22  ω     42.00 136.00   0.50    0.73    --  113.25 -77.00  30.00  188
 23  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00 -30.00   74
 24  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00 -60.00   74
 25  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00 -90.00   74
 26  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00-120.00   74
 27  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00-180.00   74
 28  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00  30.00   74
 29  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00  60.00   74
 30  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00  90.00   74
 31  ω     42.00  79.00   0.50    0.73    --  113.25 -61.00 150.00   74
 32  ω    -19.00  77.00   0.50    0.18    --   47.17 -92.00  31.00  192
 33  ω     42.00 105.00   0.50    0.73    --  113.25 -92.00  31.00  126
 34  ω     42.00 106.00   0.50    0.73    --  113.25 -94.00-180.00  128
 35  ω     42.00 106.00   0.50    0.73    --  113.25 -94.00-120.00  128
 36  ω     42.00 106.00   0.50    0.73    --  113.25 -94.00  90.00  128
 37  ω   -119.00 -73.00   0.50    0.18    --  -47.17-125.00 120.00   92
 38  ω   -163.00 -80.00   0.50    0.73    --  -91.75 -92.00  31.00  166
 39  ω   -119.00 -73.00   0.50    0.18    --  -47.17-125.00-180.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0551539000
_diffrn_orient_matrix_UB_12      -0.0022503000
_diffrn_orient_matrix_UB_13      0.0747707000
_diffrn_orient_matrix_UB_21      0.0399736000
_diffrn_orient_matrix_UB_22      -0.0620810000
_diffrn_orient_matrix_UB_23      -0.0143736000
_diffrn_orient_matrix_UB_31      0.0954293000
_diffrn_orient_matrix_UB_32      0.0273621000
_diffrn_orient_matrix_UB_33      -0.0265680000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11542
_reflns_number_total             12409
_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       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.707
_refine_diff_density_min         -1.873
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         12409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+6.0906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0776
_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 Secondary CH2 refined with riding coordinates:
 C58(H58A,H58B), C59(H59A,H59B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C30(H30), C37(H37), C39(H39), C44(H44), C45(H45), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,
 H57C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.82099(2) 0.78036(2) 0.50940(2) 0.01843(4) Uani 1 1 d . . . . .
Si1 Si 0.70988(6) 0.70255(4) 0.64979(4) 0.02533(17) Uani 1 1 d . . . . .
Si2 Si 0.83873(7) 0.84191(4) 0.33462(4) 0.02657(17) Uani 1 1 d . . . . .
O1 O 0.78451(17) 0.73975(10) 0.60257(11) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.85909(17) 0.82234(9) 0.41697(11) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.82998(19) 0.68535(11) 0.45913(13) 0.0232(5) Uani 1 1 d . . . . .
N2 N 0.6571(2) 0.74331(11) 0.44190(13) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.67992(19) 0.84506(11) 0.50648(13) 0.0233(5) Uani 1 1 d . . . . .
N4 N 0.9876(2) 0.81773(11) 0.57078(13) 0.0233(5) Uani 1 1 d . . . . .
N5 N 1.2583(2) 0.88789(15) 0.67242(16) 0.0366(7) Uani 1 1 d . . . . .
C1 C 0.9086(2) 0.64593(13) 0.47146(16) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.8742(2) 0.58939(14) 0.45716(16) 0.0250(6) Uani 1 1 d . . . . .
H2 H 0.913794 0.554428 0.462221 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7686(2) 0.59295(13) 0.43344(15) 0.0230(6) Uani 1 1 d . . . . .
C4 C 0.7445(2) 0.65313(13) 0.43462(15) 0.0226(6) Uani 1 1 d . . . . .
C5 C 0.6537(2) 0.68800(13) 0.41448(15) 0.0210(6) Uani 1 1 d . . . . .
C6 C 0.5712(2) 0.67006(13) 0.36744(16) 0.0240(6) Uani 1 1 d . . . . .
H6 H 0.568206 0.631226 0.348913 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4942(3) 0.70998(14) 0.34853(17) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.438980 0.698913 0.315350 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4966(2) 0.76597(14) 0.37741(16) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.443485 0.793287 0.364387 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5789(2) 0.78166(12) 0.42623(17) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.5915(2) 0.83812(14) 0.46131(15) 0.0234(6) Uani 1 1 d . . . . .
C11 C 0.5348(2) 0.89006(14) 0.45875(16) 0.0246(6) Uani 1 1 d . . . . .
C12 C 0.5916(3) 0.93013(14) 0.50351(17) 0.0284(7) Uani 1 1 d . . . . .
H12 H 0.573265 0.969619 0.512760 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6791(2) 0.90113(14) 0.53151(16) 0.0249(6) Uani 1 1 d . . . . .
C14 C 0.7031(2) 0.54096(13) 0.41673(15) 0.0228(6) Uani 1 1 d . . . . .
C15 C 0.7422(3) 0.49126(14) 0.38565(16) 0.0269(6) Uani 1 1 d . . . . .
H15 H 0.809784 0.492104 0.372983 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6837(3) 0.44073(14) 0.37306(17) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.711777 0.407348 0.352286 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5850(3) 0.43874(14) 0.39058(17) 0.0300(7) Uani 1 1 d . . . . .
H17 H 0.545347 0.404082 0.382090 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5445(3) 0.48750(14) 0.42052(16) 0.0278(6) Uani 1 1 d . . . . .
H18 H 0.476305 0.486607 0.431872 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6034(2) 0.53807(13) 0.43417(16) 0.0249(6) Uani 1 1 d . . . . .
H19 H 0.575132 0.571031 0.455655 0.030 Uiso 1 1 calc R U . . .
C20 C 0.4343(2) 0.90164(14) 0.41872(16) 0.0256(6) Uani 1 1 d . . . . .
C21 C 0.4235(3) 0.94199(15) 0.3642(2) 0.0331(7) Uani 1 1 d . . . . .
H21 H 0.481217 0.963213 0.352392 0.040 Uiso 1 1 calc R U . . .
C22 C 0.3288(3) 0.95174(16) 0.3265(2) 0.0373(8) Uani 1 1 d . . . . .
H22 H 0.322912 0.979591 0.289409 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2444(3) 0.92177(16) 0.34225(19) 0.0346(8) Uani 1 1 d . . . . .
H23 H 0.180400 0.928310 0.315856 0.041 Uiso 1 1 calc R U . . .
C24 C 0.2531(3) 0.88186(18) 0.39693(19) 0.0354(8) Uani 1 1 d . . . . .
H24 H 0.194704 0.861156 0.408518 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3473(3) 0.87190(17) 0.43515(18) 0.0329(7) Uani 1 1 d . . . . .
H25 H 0.352487 0.844562 0.472801 0.039 Uiso 1 1 calc R U . . .
C26 C 1.0132(2) 0.66883(13) 0.49385(18) 0.0260(6) Uani 1 1 d . . . . .
C27 C 1.0546(3) 0.66634(14) 0.56451(18) 0.0292(7) Uani 1 1 d . . . . .
C28 C 1.1514(3) 0.68926(15) 0.5830(2) 0.0341(8) Uani 1 1 d . . . . .
H28 H 1.179370 0.687598 0.630597 0.041 Uiso 1 1 calc R U . . .
C29 C 1.2080(3) 0.71418(15) 0.5348(2) 0.0366(9) Uani 1 1 d . . . . .
C30 C 1.1661(3) 0.71705(14) 0.4652(2) 0.0355(8) Uani 1 1 d . . . . .
H30 H 1.203962 0.734868 0.431535 0.043 Uiso 1 1 calc R U . . .
C31 C 1.0694(2) 0.69429(14) 0.44389(18) 0.0284(7) Uani 1 1 d . . . . .
C32 C 0.9966(3) 0.63969(17) 0.61997(19) 0.0374(8) Uani 1 1 d . . . . .
H32A H 0.940193 0.665718 0.628698 0.056 Uiso 1 1 calc R U . . .
H32B H 1.042252 0.634806 0.663270 0.056 Uiso 1 1 calc R U . . .
H32C H 0.969730 0.601189 0.604084 0.056 Uiso 1 1 calc R U . . .
C33 C 1.3142(3) 0.7367(2) 0.5569(3) 0.0504(11) Uani 1 1 d . . . . .
H33A H 1.310189 0.775288 0.579315 0.076 Uiso 1 1 calc R U . . .
H33B H 1.351428 0.740505 0.515607 0.076 Uiso 1 1 calc R U . . .
H33C H 1.349959 0.708976 0.589993 0.076 Uiso 1 1 calc R U . . .
C34 C 1.0296(3) 0.69543(17) 0.3671(2) 0.0373(8) Uani 1 1 d . . . . .
H34A H 1.014455 0.655152 0.350810 0.056 Uiso 1 1 calc R U . . .
H34B H 1.081136 0.712659 0.340139 0.056 Uiso 1 1 calc R U . . .
H34C H 0.967409 0.719209 0.360591 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7627(2) 0.92080(13) 0.58465(16) 0.0245(6) Uani 1 1 d . . . . .
C36 C 0.8480(3) 0.95019(13) 0.56434(17) 0.0272(6) Uani 1 1 d . . . . .
C37 C 0.9272(3) 0.96585(14) 0.61544(18) 0.0298(7) Uani 1 1 d . . . . .
H37 H 0.985172 0.985558 0.601543 0.036 Uiso 1 1 calc R U . . .
C38 C 0.9231(3) 0.95333(14) 0.68563(18) 0.0326(7) Uani 1 1 d . . . . .
C39 C 0.8377(3) 0.92475(14) 0.70496(17) 0.0331(7) Uani 1 1 d . . . . .
H39 H 0.834125 0.915904 0.752960 0.040 Uiso 1 1 calc R U . . .
C40 C 0.7568(3) 0.90858(14) 0.65592(17) 0.0299(7) Uani 1 1 d . . . . .
C41 C 0.8566(3) 0.96634(17) 0.48906(17) 0.0351(8) Uani 1 1 d . . . . .
H41A H 0.893603 0.935300 0.466943 0.053 Uiso 1 1 calc R U . . .
H41B H 0.893471 1.003675 0.487232 0.053 Uiso 1 1 calc R U . . .
H41C H 0.788351 0.970542 0.464085 0.053 Uiso 1 1 calc R U . . .
C42 C 1.0084(3) 0.97198(18) 0.7393(2) 0.0466(10) Uani 1 1 d . . . . .
H42A H 1.070876 0.976912 0.716682 0.070 Uiso 1 1 calc R U . . .
H42B H 1.019029 0.941775 0.775782 0.070 Uiso 1 1 calc R U . . .
H42C H 0.990713 1.009409 0.760380 0.070 Uiso 1 1 calc R U . . .
C43 C 0.6634(3) 0.88059(17) 0.67940(19) 0.0390(8) Uani 1 1 d . . . . .
H43A H 0.603423 0.903886 0.662349 0.059 Uiso 1 1 calc R U . . .
H43B H 0.669688 0.879065 0.730655 0.059 Uiso 1 1 calc R U . . .
H43C H 0.656156 0.840519 0.660535 0.059 Uiso 1 1 calc R U . . .
C44 C 1.0118(3) 0.81306(14) 0.64071(16) 0.0269(6) Uani 1 1 d . . . . .
H44 H 0.965032 0.793493 0.667063 0.032 Uiso 1 1 calc R U . . .
C45 C 1.0993(3) 0.83469(15) 0.67591(16) 0.0283(6) Uani 1 1 d . . . . .
H45 H 1.111648 0.829573 0.725154 0.034 Uiso 1 1 calc R U . . .
C46 C 1.1713(2) 0.86456(15) 0.63975(17) 0.0269(6) Uani 1 1 d . . . . .
C47 C 1.1466(2) 0.86873(14) 0.56640(17) 0.0257(6) Uani 1 1 d . . . . .
H47 H 1.192058 0.887686 0.538477 0.031 Uiso 1 1 calc R U . . .
C48 C 1.0572(2) 0.84547(14) 0.53566(16) 0.0263(6) Uani 1 1 d . . . . .
H48 H 1.043068 0.849048 0.486318 0.032 Uiso 1 1 calc R U . . .
C49 C 1.2775(3) 0.88893(19) 0.7486(2) 0.0433(9) Uani 1 1 d . . . . .
H49A H 1.241112 0.922163 0.766877 0.065 Uiso 1 1 calc R U . . .
H49B H 1.350693 0.893294 0.762311 0.065 Uiso 1 1 calc R U . . .
H49C H 1.253626 0.852037 0.767659 0.065 Uiso 1 1 calc R U . . .
C50 C 1.3312(3) 0.91767(19) 0.6334(2) 0.0419(9) Uani 1 1 d . . . . .
H50A H 1.348071 0.892345 0.594919 0.063 Uiso 1 1 calc R U . . .
H50B H 1.393172 0.926152 0.664498 0.063 Uiso 1 1 calc R U . . .
H50C H 1.301741 0.954643 0.614245 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7253(3) 0.62154(16) 0.6377(2) 0.0387(8) Uani 1 1 d . . . . .
H51A H 0.720927 0.612485 0.587570 0.058 Uiso 1 1 calc R U . . .
H51B H 0.671224 0.600573 0.658650 0.058 Uiso 1 1 calc R U . . .
H51C H 0.791699 0.609060 0.660439 0.058 Uiso 1 1 calc R U . . .
C52 C 0.7443(3) 0.72254(17) 0.7433(2) 0.0398(9) Uani 1 1 d . . . . .
H52A H 0.814730 0.710651 0.757740 0.060 Uiso 1 1 calc R U . . .
H52B H 0.698619 0.702262 0.772342 0.060 Uiso 1 1 calc R U . . .
H52C H 0.737751 0.765223 0.748979 0.060 Uiso 1 1 calc R U . . .
C53 C 0.5746(3) 0.72091(16) 0.6208(2) 0.0399(9) Uani 1 1 d . . . . .
H53A H 0.567528 0.763653 0.614916 0.060 Uiso 1 1 calc R U . . .
H53B H 0.531524 0.707403 0.656033 0.060 Uiso 1 1 calc R U . . .
H53C H 0.553697 0.701355 0.576071 0.060 Uiso 1 1 calc R U . . .
C54 C 0.9632(3) 0.86319(18) 0.3045(2) 0.0400(8) Uani 1 1 d . . . . .
H54A H 0.994055 0.894768 0.334449 0.060 Uiso 1 1 calc R U . . .
H54B H 0.952295 0.877032 0.255993 0.060 Uiso 1 1 calc R U . . .
H54C H 1.008643 0.828966 0.307335 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7483(3) 0.90506(18) 0.32314(19) 0.0390(8) Uani 1 1 d . . . . .
H55A H 0.690674 0.897838 0.350118 0.059 Uiso 1 1 calc R U . . .
H55B H 0.723537 0.909257 0.273469 0.059 Uiso 1 1 calc R U . . .
H55C H 0.783257 0.941297 0.339800 0.059 Uiso 1 1 calc R U . . .
C56 C 0.7822(4) 0.77840(18) 0.2829(2) 0.0482(11) Uani 1 1 d . . . . .
H56A H 0.820196 0.742475 0.296870 0.072 Uiso 1 1 calc R U . . .
H56B H 0.785807 0.785720 0.232908 0.072 Uiso 1 1 calc R U . . .
H56C H 0.710962 0.773582 0.291541 0.072 Uiso 1 1 calc R U . . .
O3 O 0.1866(2) 0.56033(13) 0.36927(14) 0.0413(6) Uani 1 1 d . . . . .
C57 C 0.3401(3) 0.60699(19) 0.4158(2) 0.0437(9) Uani 1 1 d . . . . .
H57A H 0.379941 0.586153 0.383281 0.066 Uiso 1 1 calc R U . . .
H57B H 0.383647 0.615803 0.459081 0.066 Uiso 1 1 calc R U . . .
H57C H 0.313842 0.643831 0.394266 0.066 Uiso 1 1 calc R U . . .
C58 C 0.2528(3) 0.56895(19) 0.4322(2) 0.0404(9) Uani 1 1 d . . . . .
H58A H 0.278415 0.530511 0.450981 0.048 Uiso 1 1 calc R U . . .
H58B H 0.215385 0.588296 0.467928 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1026(3) 0.5266(2) 0.3813(2) 0.0474(10) Uani 1 1 d . . . . .
H59A H 0.067796 0.544848 0.419011 0.057 Uiso 1 1 calc R U . . .
H59B H 0.125231 0.486706 0.396845 0.057 Uiso 1 1 calc R U . . .
C60 C 0.0299(3) 0.5220(2) 0.3162(3) 0.0533(11) Uani 1 1 d . . . . .
H60A H 0.060289 0.497903 0.281505 0.080 Uiso 1 1 calc R U . . .
H60B H 0.015145 0.561418 0.296993 0.080 Uiso 1 1 calc R U . . .
H60C H -0.033459 0.503516 0.327383 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 2.114(2) . ?
U1 O2 2.123(2) . ?
U1 N1 2.371(3) . ?
U1 N2 2.545(3) . ?
U1 N3 2.369(3) . ?
U1 N4 2.530(3) . ?
Si1 O1 1.643(2) . ?
Si1 C51 1.867(4) . ?
Si1 C52 1.861(4) . ?
Si1 C53 1.862(4) . ?
Si2 O2 1.638(2) . ?
Si2 C54 1.864(4) . ?
Si2 C55 1.864(4) . ?
Si2 C56 1.862(4) . ?
N1 C1 1.372(4) . ?
N1 C4 1.385(4) . ?
N2 C5 1.360(4) . ?
N2 C9 1.361(4) . ?
N3 C10 1.388(4) . ?
N3 C13 1.361(4) . ?
N4 C44 1.352(4) . ?
N4 C48 1.353(4) . ?
N5 C46 1.357(4) . ?
N5 C49 1.458(5) . ?
N5 C50 1.451(5) . ?
C1 C2 1.379(4) . ?
C1 C26 1.496(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(4) . ?
C3 C4 1.403(4) . ?
C3 C14 1.478(4) . ?
C4 C5 1.455(4) . ?
C5 C6 1.401(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(4) . ?
C9 C10 1.449(4) . ?
C10 C11 1.395(4) . ?
C11 C12 1.411(4) . ?
C11 C20 1.486(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(4) . ?
C13 C35 1.491(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(5) . ?
C20 C25 1.397(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.368(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(5) . ?
C26 C31 1.400(5) . ?
C27 C28 1.392(5) . ?
C27 C32 1.504(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(6) . ?
C29 C30 1.392(6) . ?
C29 C33 1.512(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(5) . ?
C31 C34 1.513(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.400(5) . ?
C35 C40 1.407(5) . ?
C36 C37 1.402(4) . ?
C36 C41 1.508(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(5) . ?
C38 C39 1.386(6) . ?
C38 C42 1.505(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.396(5) . ?
C40 C43 1.500(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.367(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.411(5) . ?
C46 C47 1.416(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O3 C58 1.428(5) . ?
O3 C59 1.388(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.502(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.498(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 178.95(8) . . ?
O1 U1 N1 88.52(9) . . ?
O1 U1 N2 91.65(8) . . ?
O1 U1 N3 92.31(9) . . ?
O1 U1 N4 90.99(8) . . ?
O2 U1 N1 92.34(9) . . ?
O2 U1 N2 89.25(8) . . ?
O2 U1 N3 87.60(9) . . ?
O2 U1 N4 88.11(8) . . ?
N1 U1 N2 64.46(8) . . ?
N1 U1 N4 114.57(8) . . ?
N3 U1 N1 128.88(9) . . ?
N3 U1 N2 64.43(8) . . ?
N3 U1 N4 116.51(8) . . ?
N4 U1 N2 177.15(8) . . ?
O1 Si1 C51 110.95(15) . . ?
O1 Si1 C52 107.95(15) . . ?
O1 Si1 C53 109.46(16) . . ?
C52 Si1 C51 109.98(18) . . ?
C53 Si1 C51 107.27(18) . . ?
C53 Si1 C52 111.2(2) . . ?
O2 Si2 C54 108.09(15) . . ?
O2 Si2 C55 111.10(14) . . ?
O2 Si2 C56 108.74(17) . . ?
C55 Si2 C54 109.84(18) . . ?
C56 Si2 C54 110.6(2) . . ?
C56 Si2 C55 108.5(2) . . ?
Si1 O1 U1 153.64(13) . . ?
Si2 O2 U1 154.26(14) . . ?
C1 N1 U1 126.4(2) . . ?
C1 N1 C4 106.8(2) . . ?
C4 N1 U1 123.0(2) . . ?
C5 N2 U1 119.55(19) . . ?
C5 N2 C9 120.8(3) . . ?
C9 N2 U1 119.11(19) . . ?
C10 N3 U1 123.5(2) . . ?
C13 N3 U1 127.4(2) . . ?
C13 N3 C10 106.8(3) . . ?
C44 N4 U1 122.6(2) . . ?
C44 N4 C48 115.5(3) . . ?
C48 N4 U1 121.8(2) . . ?
C46 N5 C49 121.3(3) . . ?
C46 N5 C50 121.3(3) . . ?
C50 N5 C49 117.2(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 C26 118.8(3) . . ?
C2 C1 C26 130.9(3) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 C14 123.7(3) . . ?
C4 C3 C2 105.4(3) . . ?
C4 C3 C14 130.8(3) . . ?
N1 C4 C3 110.0(3) . . ?
N1 C4 C5 115.0(3) . . ?
C3 C4 C5 135.0(3) . . ?
N2 C5 C4 114.0(3) . . ?
N2 C5 C6 120.6(3) . . ?
C6 C5 C4 125.2(3) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.7(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
N2 C9 C8 120.1(3) . . ?
N2 C9 C10 114.5(3) . . ?
C8 C9 C10 125.3(3) . . ?
N3 C10 C9 116.1(3) . . ?
N3 C10 C11 109.8(3) . . ?
C11 C10 C9 134.1(3) . . ?
C10 C11 C12 106.0(3) . . ?
C10 C11 C20 128.0(3) . . ?
C12 C11 C20 126.1(3) . . ?
C11 C12 H12 126.4 . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H12 126.4 . . ?
N3 C13 C12 110.2(3) . . ?
N3 C13 C35 119.3(3) . . ?
C12 C13 C35 130.5(3) . . ?
C15 C14 C3 120.1(3) . . ?
C19 C14 C3 122.1(3) . . ?
C19 C14 C15 117.7(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(3) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 121.0(3) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C11 121.4(3) . . ?
C21 C20 C25 118.0(3) . . ?
C25 C20 C11 120.6(3) . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C1 121.0(3) . . ?
C31 C26 C1 119.2(3) . . ?
C31 C26 C27 119.8(3) . . ?
C26 C27 C32 121.6(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 C32 119.6(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 C33 120.4(4) . . ?
C30 C29 C33 121.1(4) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C34 121.4(3) . . ?
C30 C31 C26 119.1(3) . . ?
C30 C31 C34 119.4(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C13 120.8(3) . . ?
C36 C35 C40 119.6(3) . . ?
C40 C35 C13 119.6(3) . . ?
C35 C36 C37 119.2(3) . . ?
C35 C36 C41 121.9(3) . . ?
C37 C36 C41 118.9(3) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.7(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 118.3(3) . . ?
C37 C38 C42 120.4(4) . . ?
C39 C38 C42 121.3(3) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(3) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C43 120.6(3) . . ?
C39 C40 C35 119.1(3) . . ?
C39 C40 C43 120.2(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 H44 117.9 . . ?
N4 C44 C45 124.2(3) . . ?
C45 C44 H44 117.9 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
N5 C46 C45 122.9(3) . . ?
N5 C46 C47 121.9(3) . . ?
C45 C46 C47 115.2(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
N4 C48 C47 124.5(3) . . ?
N4 C48 H48 117.8 . . ?
C47 C48 H48 117.8 . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si1 C52 H52A 109.5 . . ?
Si1 C52 H52B 109.5 . . ?
Si1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si1 C53 H53A 109.5 . . ?
Si1 C53 H53B 109.5 . . ?
Si1 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 O3 C58 111.3(3) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
O3 C58 C57 108.4(3) . . ?
O3 C58 H58A 110.0 . . ?
O3 C58 H58B 110.0 . . ?
C57 C58 H58A 110.0 . . ?
C57 C58 H58B 110.0 . . ?
H58A C58 H58B 108.4 . . ?
O3 C59 H59A 109.5 . . ?
O3 C59 H59B 109.5 . . ?
O3 C59 C60 110.7(4) . . ?
H59A C59 H59B 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 C1 C2 156.5(2) . . . . ?
U1 N1 C1 C26 -26.1(4) . . . . ?
U1 N1 C4 C3 -157.3(2) . . . . ?
U1 N1 C4 C5 24.5(3) . . . . ?
U1 N2 C5 C4 6.8(3) . . . . ?
U1 N2 C5 C6 -169.1(2) . . . . ?
U1 N2 C9 C8 166.9(2) . . . . ?
U1 N2 C9 C10 -10.7(4) . . . . ?
U1 N3 C10 C9 13.7(4) . . . . ?
U1 N3 C10 C11 -164.5(2) . . . . ?
U1 N3 C13 C12 163.4(2) . . . . ?
U1 N3 C13 C35 -20.0(4) . . . . ?
U1 N4 C44 C45 -177.4(3) . . . . ?
U1 N4 C48 C47 177.2(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C26 C27 101.8(4) . . . . ?
N1 C1 C26 C31 -76.7(4) . . . . ?
N1 C4 C5 N2 -19.0(4) . . . . ?
N1 C4 C5 C6 156.6(3) . . . . ?
N2 C5 C6 C7 1.1(5) . . . . ?
N2 C9 C10 N3 -1.0(4) . . . . ?
N2 C9 C10 C11 176.7(3) . . . . ?
N3 C10 C11 C12 0.6(4) . . . . ?
N3 C10 C11 C20 -178.3(3) . . . . ?
N3 C13 C35 C36 94.6(4) . . . . ?
N3 C13 C35 C40 -84.1(4) . . . . ?
N4 C44 C45 C46 0.5(5) . . . . ?
N5 C46 C47 C48 -178.9(3) . . . . ?
C1 N1 C4 C3 1.8(3) . . . . ?
C1 N1 C4 C5 -176.5(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C14 -176.4(3) . . . . ?
C1 C26 C27 C28 -178.7(3) . . . . ?
C1 C26 C27 C32 1.1(5) . . . . ?
C1 C26 C31 C30 178.3(3) . . . . ?
C1 C26 C31 C34 -4.2(5) . . . . ?
C2 C1 C26 C27 -81.4(5) . . . . ?
C2 C1 C26 C31 100.1(4) . . . . ?
C2 C3 C4 N1 -1.2(3) . . . . ?
C2 C3 C4 C5 176.6(3) . . . . ?
C2 C3 C14 C15 -36.1(4) . . . . ?
C2 C3 C14 C19 140.6(3) . . . . ?
C3 C4 C5 N2 163.3(3) . . . . ?
C3 C4 C5 C6 -21.1(6) . . . . ?
C3 C14 C15 C16 176.4(3) . . . . ?
C3 C14 C19 C18 -177.2(3) . . . . ?
C4 N1 C1 C2 -1.7(4) . . . . ?
C4 N1 C1 C26 175.8(3) . . . . ?
C4 C3 C14 C15 148.3(3) . . . . ?
C4 C3 C14 C19 -35.0(5) . . . . ?
C4 C5 C6 C7 -174.3(3) . . . . ?
C5 N2 C9 C8 -4.6(5) . . . . ?
C5 N2 C9 C10 177.8(3) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 N2 3.3(5) . . . . ?
C7 C8 C9 C10 -179.4(3) . . . . ?
C8 C9 C10 N3 -178.4(3) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C9 N2 C5 C4 178.2(3) . . . . ?
C9 N2 C5 C6 2.4(4) . . . . ?
C9 C10 C11 C12 -177.1(3) . . . . ?
C9 C10 C11 C20 4.0(6) . . . . ?
C10 N3 C13 C12 0.3(4) . . . . ?
C10 N3 C13 C35 176.9(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C11 C20 C21 -114.1(4) . . . . ?
C10 C11 C20 C25 65.8(5) . . . . ?
C11 C12 C13 N3 0.1(4) . . . . ?
C11 C12 C13 C35 -176.0(3) . . . . ?
C11 C20 C21 C22 179.1(3) . . . . ?
C11 C20 C25 C24 -178.9(3) . . . . ?
C12 C11 C20 C21 67.2(5) . . . . ?
C12 C11 C20 C25 -112.9(4) . . . . ?
C12 C13 C35 C36 -89.6(5) . . . . ?
C12 C13 C35 C40 91.7(4) . . . . ?
C13 N3 C10 C9 177.6(3) . . . . ?
C13 N3 C10 C11 -0.6(4) . . . . ?
C13 C35 C36 C37 -177.3(3) . . . . ?
C13 C35 C36 C41 3.6(5) . . . . ?
C13 C35 C40 C39 177.0(3) . . . . ?
C13 C35 C40 C43 -5.2(5) . . . . ?
C14 C3 C4 N1 175.0(3) . . . . ?
C14 C3 C4 C5 -7.2(6) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C14 C19 C18 -0.5(4) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C14 1.3(5) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?
C20 C11 C12 C13 178.5(3) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C20 C25 C24 1.1(5) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C20 -0.4(5) . . . . ?
C25 C20 C21 C22 -0.9(5) . . . . ?
C26 C1 C2 C3 -176.1(3) . . . . ?
C26 C27 C28 C29 0.0(5) . . . . ?
C27 C26 C31 C30 -0.2(5) . . . . ?
C27 C26 C31 C34 177.3(3) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C27 C28 C29 C33 -178.0(3) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 C26 0.9(5) . . . . ?
C29 C30 C31 C34 -176.6(3) . . . . ?
C31 C26 C27 C28 -0.2(5) . . . . ?
C31 C26 C27 C32 179.7(3) . . . . ?
C32 C27 C28 C29 -179.9(3) . . . . ?
C33 C29 C30 C31 177.5(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C35 C40 C39 -1.6(5) . . . . ?
C36 C35 C40 C43 176.1(3) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C36 C37 C38 C42 -178.6(3) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C35 1.0(5) . . . . ?
C38 C39 C40 C43 -176.8(3) . . . . ?
C40 C35 C36 C37 1.3(5) . . . . ?
C40 C35 C36 C41 -177.8(3) . . . . ?
C41 C36 C37 C38 178.7(3) . . . . ?
C42 C38 C39 C40 178.3(3) . . . . ?
C44 N4 C48 C47 -0.9(5) . . . . ?
C44 C45 C46 N5 178.6(3) . . . . ?
C44 C45 C46 C47 -1.3(5) . . . . ?
C45 C46 C47 C48 1.0(5) . . . . ?
C46 C47 C48 N4 0.0(5) . . . . ?
C48 N4 C44 C45 0.6(5) . . . . ?
C49 N5 C46 C45 -6.7(6) . . . . ?
C49 N5 C46 C47 173.2(3) . . . . ?
C50 N5 C46 C45 179.2(3) . . . . ?
C50 N5 C46 C47 -0.9(5) . . . . ?
C51 Si1 O1 U1 85.3(3) . . . . ?
C52 Si1 O1 U1 -154.2(3) . . . . ?
C53 Si1 O1 U1 -32.9(4) . . . . ?
C54 Si2 O2 U1 -161.7(3) . . . . ?
C55 Si2 O2 U1 77.7(3) . . . . ?
C56 Si2 O2 U1 -41.6(4) . . . . ?
C58 O3 C59 C60 175.5(4) . . . . ?
C59 O3 C58 C57 -178.5(3) . . . . ?

_olex2_submission_original_sample_id matlrv04
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_matlrv03
_database_code_depnum_ccdc_archive 'CCDC 2192831'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2022-07-26 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_vrf_PLAT301_matlrv03            
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 21% 
RESPONSE: The two DMAP ligands are modeled as disordered over two
positions (0.632(8):0.368(8)).
;

_vrf_PLAT606_matlrv03            
;
PROBLEM: _G Solvent Accessible VOID(S) in Structure! 
RESPONSE: Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon (Spek,
2015), which determined there to be 490 electrons in 2093
\%A^3^ per unit cell treated this way. Because the exact
identity and amount of solvent were unknown, no solvent
was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc.)
are known to be inaccurate.
;

_vrf_PLAT860_matlrv03            
;
PROBLEM: _G Number of Least-Squares Restraints ............. 272 
RESPONSE: Analogous bond lengths and angles among the different
positions of the disordered DMAP ligands were restrained to be
similar. Anisotropic displacement parameters for proximal atoms
were restrained to be similar and restrained toward the expected
motion relative to bond direction.
;

_vrf_PLAT869_matlrv03            
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE  Suppressed! 
RESPONSE: Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon (Spek,
2015), which determined there to be 490 electrons in 2093
\%A^3^ per unit cell treated this way. Because the exact
identity and amount of solvent were unknown, no solvent
was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc.)
are known to be inaccurate.
;

_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H57 N7 O2 U'
_chemical_formula_sum            'C57 H57 N7 O2 U'
_chemical_formula_weight         1110.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.86731(15)
_cell_length_b                   18.79028(9)
_cell_length_c                   19.81812(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.3495(5)
_cell_angle_gamma                90
_cell_volume                     11400.18(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    41060
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.7870
_cell_measurement_theta_min      3.4330
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    8.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow-orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.017
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74323
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.280
_diffrn_reflns_theta_min         3.441
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  26.00   0.50    3.78    --  -47.17  38.00-149.00  122
  2  ω   -120.00 -35.00   0.50    3.78    --  -47.17 -38.00  54.00  170
  3  ω     35.00 120.00   0.50    3.78    --   47.17  38.00-149.00  170
  4  ω    -26.00  49.00   0.50    3.78    --   47.17 -38.00  54.00  150
  5  ω   -165.00 -78.00   0.50   15.13    --  -91.75 -38.00  54.00  174
  6  ω    101.00 178.00   0.50   15.13    --  113.25  38.00-149.00  154
  7  ω    -35.00  26.00   0.50    3.78    --  -47.17  38.00-180.00  122
  8  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00 -90.00   88
  9  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00   0.00   88
 10  ω    -16.00  28.00   0.50    3.78    --  -47.17  19.00-120.00   88
 11  ω    -65.00 -19.00   0.50   15.13    --  -91.75  61.00   0.00   92
 12  ω    -65.00 -19.00   0.50   15.13    --  -91.75  61.00 -30.00   92
 13  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 120.00   74
 14  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  60.00   74
 15  ω    100.00 178.00   0.50   15.13    --  113.25  15.00 150.00  156
 16  ω     91.00 178.00   0.50   15.13    --  113.25  77.00-150.00  174
 17  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 150.00   74
 18  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00   0.00   74
 19  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  90.00   74
 20  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00 120.00  128
 21  ω     42.00 111.00   0.50   15.13    --  113.25-125.00 -30.00  138
 22  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00-180.00   74
 23  ω     42.00 111.00   0.50   15.13    --  113.25-125.00  30.00  138
 24  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00  30.00   74
 25  ω    101.00 178.00   0.50   15.13    --  113.25  30.00 -30.00  154
 26  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 -90.00   74
 27  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00-150.00   74
 28  ω     97.00 178.00   0.50   15.13    --  113.25  61.00 -30.00  162
 29  ω     42.00  79.00   0.50   15.13    --  113.25 -61.00 -60.00   74
 30  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00  60.00  128
 31  ω     42.00 106.00   0.50   15.13    --  113.25 -94.00  30.00  128
 32  ω     25.00 108.00   0.50    3.78    --   47.17  77.00  90.00  166
 33  ω     25.00 119.00   0.50    3.78    --   47.17  77.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032049000
_diffrn_orient_matrix_UB_12      0.0266691000
_diffrn_orient_matrix_UB_13      0.0739900000
_diffrn_orient_matrix_UB_21      0.0470644000
_diffrn_orient_matrix_UB_22      -0.0286639000
_diffrn_orient_matrix_UB_23      0.0138363000
_diffrn_orient_matrix_UB_31      0.0175480000
_diffrn_orient_matrix_UB_32      0.0720244000
_diffrn_orient_matrix_UB_33      -0.0218350000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10832
_reflns_number_total             12275
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12275
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+24.7823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0648
_refine_special_details          
;
Reflection contributions from highly disordered
solvent were fixed and added to the calculated structure
factors using the SQUEEZE routine of program Platon (Spek,
2015), which determined there to be 490 electrons in 2093
Å³ per unit cell treated this way. Because the exact
identity and amount of solvent were unknown, no solvent
was included in the atom list or molecular formula. Thus
all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc.)
are known to be inaccurate.

The two DMAP ligands are modeled as disordered over two
positions (0.632(8):0.368(8)). Analogous bond lengths and
angles among the different positions of the disordered DMAP
ligands were restrained to be similar. Anisotropic displacement
parameters for proximal atoms were restrained to be similar and
restrained toward the expected motion relative to bond direction.
;
_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. Restrained distances
 U1-N4 \\sim U1-N4'
 with sigma of 0.02
 C46-C49 \\sim C46'-C49'
 with sigma of 0.04
 C48-C44 \\sim C48-C44'
 with sigma of 0.04
 C47-C46 \\sim C47-C46'
 with sigma of 0.02
 C48-N4 \\sim C48-N4'
 with sigma of 0.02
 C44-C46 \\sim C44'-C46'
 with sigma of 0.04
 N4-C44 \\sim N4'-C44'
 with sigma of 0.02
 C49-C50 \\sim C49'-C50'
 with sigma of 0.04
 C44-C45 \\sim C44'-C45'
 with sigma of 0.02
 C47-N5 \\sim C47-N5'
 with sigma of 0.04
 C45-C46 \\sim C45'-C46'
 with sigma of 0.02
 N4-C45 \\sim N4'-C45'
 with sigma of 0.04
 C46-N5 \\sim C46'-N5'
 with sigma of 0.02
 C45-N5 \\sim C45'-N5'
 with sigma of 0.04
 N5-C49 \\sim N5'-C49'
 with sigma of 0.02
 C46-C50 \\sim C46'-C50'
 with sigma of 0.04
 N5-C50 \\sim N5'-C50'
 with sigma of 0.02
 U1-C44 \\sim U1-C44'
 with sigma of 0.04
 C47-C45 \\sim C47-C45'
 with sigma of 0.04
 N7-C53 \\sim N7'-C53'
 with sigma of 0.02
 N7-C52 \\sim N7'-C52'
 with sigma of 0.04
 C52-C54 \\sim C52'-C54
 with sigma of 0.04
 N7-C56 \\sim N7'-C56'
 with sigma of 0.02
 C51-C53 \\sim C51'-C53'
 with sigma of 0.04
 N7-C57 \\sim N7'-C57'
 with sigma of 0.02
 C53-C57 \\sim C53'-C57'
 with sigma of 0.04
 C51-C52 \\sim C51'-C52'
 with sigma of 0.02
 N7-C54 \\sim N7'-C54
 with sigma of 0.04
 C52-C53 \\sim C52'-C53'
 with sigma of 0.02
 C51-C55 \\sim C51'-C55
 with sigma of 0.04
 C53-C54 \\sim C53'-C54
 with sigma of 0.02
 C53-C56 \\sim C53'-C56'
 with sigma of 0.04
 C56-C57 \\sim C56'-C57'
 with sigma of 0.04
 N6-C52 \\sim N6'-C52'
 with sigma of 0.04
 U1-C51 \\sim U1-C51'
 with sigma of 0.04
 U1-N6 \\sim U1-N6'
 with sigma of 0.02
 N6-C51 \\sim N6'-C51'
 with sigma of 0.02
 N6-C55 \\sim N6'-C55
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
4. Rigid body (RIGU) restrains
 N4', N5', C44', C45', C46', C49', C50'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, N5, C44, C45, C46, C49, C50
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6', N7', C51', C52', C53', C56', C57'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, N7, C51, C52, C53, C56, C57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H47A)=Sof(H48A)=Sof(H54A)=Sof(H55A)=Sof(N4')=Sof(N5')=Sof(C44')=Sof(H44')=
 Sof(C45')=Sof(H45')=Sof(C46')=Sof(C49')=Sof(H49D)=Sof(H49E)=Sof(H49F)=
 Sof(C50')=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(N6')=Sof(N7')=Sof(C51')=Sof(H51')=
 Sof(C52')=Sof(H52')=Sof(C53')=Sof(C56')=Sof(H56D)=Sof(H56E)=Sof(H56F)=
 Sof(C57')=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(1)
 Sof(H47)=Sof(H48)=Sof(H54)=Sof(H55)=Sof(N4)=Sof(N5)=Sof(C44)=Sof(H44)=
 Sof(C45)=Sof(H45)=Sof(C46)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=
 Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(N6)=Sof(N7)=Sof(C51)=Sof(H51)=Sof(C52)=
 Sof(H52)=Sof(C53)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=
 Sof(H57B)=Sof(H57C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C30(H30), C37(H37), C39(H39), C47(H47), C47(H47A), C48(H48), C48(H48A),
 C54(H54), C54(H54A), C55(H55), C55(H55A), C44(H44), C45(H45), C51(H51),
 C52(H52), C44'(H44'), C45'(H45'), C51'(H51'), C52'(H52')
6.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C49'(H49D,H49E,H49F),
 C50'(H50D,H50E,H50F), C56'(H56D,H56E,H56F), C57'(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.71307(2) 0.62284(2) 0.62610(2) 0.02594(4) Uani 1 1 d D . . . .
O1 O 0.69583(7) 0.62287(10) 0.70845(10) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.73226(8) 0.63291(11) 0.54560(11) 0.0361(5) Uani 1 1 d . . . . .
N1 N 0.77442(8) 0.54217(13) 0.66979(12) 0.0295(5) Uani 1 1 d . . . . .
N2 N 0.70604(8) 0.49604(13) 0.58304(11) 0.0280(5) Uani 1 1 d . . . . .
N3 N 0.63807(8) 0.58874(14) 0.57511(12) 0.0328(5) Uani 1 1 d . . . . .
C1 C 0.81237(10) 0.54946(16) 0.71377(15) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.83982(10) 0.49250(16) 0.70751(15) 0.0319(6) Uani 1 1 d . . . . .
H2 H 0.867745 0.486710 0.730714 0.038 Uiso 1 1 calc R U . . .
C3 C 0.81825(10) 0.44487(16) 0.66005(14) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.77812(10) 0.47732(16) 0.63725(14) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.74307(9) 0.45618(16) 0.58588(14) 0.0284(6) Uani 1 1 d . . . . .
C6 C 0.74598(10) 0.39962(16) 0.54078(15) 0.0323(6) Uani 1 1 d . . . . .
H6 H 0.771431 0.372810 0.542684 0.039 Uiso 1 1 calc R U . . .
C7 C 0.71033(11) 0.38422(16) 0.49327(16) 0.0342(6) Uani 1 1 d . . . . .
H7 H 0.711904 0.347081 0.462658 0.041 Uiso 1 1 calc R U . . .
C8 C 0.67240(10) 0.42374(17) 0.49105(15) 0.0328(6) Uani 1 1 d . . . . .
H8 H 0.648276 0.413094 0.459578 0.039 Uiso 1 1 calc R U . . .
C9 C 0.67088(10) 0.48018(16) 0.53705(14) 0.0300(6) Uani 1 1 d . . . . .
C10 C 0.63323(10) 0.52542(17) 0.53884(15) 0.0329(6) Uani 1 1 d . . . . .
C11 C 0.59023(10) 0.51681(18) 0.50801(16) 0.0369(7) Uani 1 1 d . . . . .
C12 C 0.56794(11) 0.5775(2) 0.52542(17) 0.0418(8) Uani 1 1 d . . . . .
H12 H 0.538637 0.587672 0.511855 0.050 Uiso 1 1 calc R U . . .
C13 C 0.59705(10) 0.61947(18) 0.56625(16) 0.0368(7) Uani 1 1 d . . . . .
C14 C 0.83564(10) 0.37331(15) 0.64682(14) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.87745(10) 0.36529(17) 0.63009(16) 0.0345(6) Uani 1 1 d . . . . .
H15 H 0.894238 0.405417 0.624342 0.041 Uiso 1 1 calc R U . . .
C16 C 0.89487(11) 0.29772(18) 0.62167(19) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.922930 0.293248 0.609804 0.051 Uiso 1 1 calc R U . . .
C17 C 0.87063(11) 0.23751(17) 0.63088(16) 0.0387(7) Uani 1 1 d . . . . .
H17 H 0.882184 0.192568 0.624963 0.046 Uiso 1 1 calc R U . . .
C18 C 0.82902(12) 0.24461(17) 0.64896(15) 0.0367(7) Uani 1 1 d . . . . .
H18 H 0.812675 0.204370 0.656145 0.044 Uiso 1 1 calc R U . . .
C19 C 0.81176(11) 0.31184(17) 0.65636(16) 0.0369(7) Uani 1 1 d . . . . .
H19 H 0.783613 0.316099 0.667941 0.044 Uiso 1 1 calc R U . . .
C20 C 0.56892(10) 0.4553(2) 0.47029(17) 0.0402(8) Uani 1 1 d . . . . .
C21 C 0.56740(12) 0.3893(2) 0.5011(2) 0.0509(9) Uani 1 1 d . . . . .
H21 H 0.581150 0.382974 0.545250 0.061 Uiso 1 1 calc R U . . .
C22 C 0.54574(13) 0.3323(2) 0.4672(3) 0.0621(12) Uani 1 1 d . . . . .
H22 H 0.545126 0.288424 0.488732 0.074 Uiso 1 1 calc R U . . .
C23 C 0.52526(12) 0.3408(3) 0.4022(3) 0.0649(13) Uani 1 1 d . . . . .
H23 H 0.510956 0.302520 0.379380 0.078 Uiso 1 1 calc R U . . .
C24 C 0.52592(12) 0.4057(3) 0.3709(2) 0.0601(12) Uani 1 1 d . . . . .
H24 H 0.511848 0.411487 0.326863 0.072 Uiso 1 1 calc R U . . .
C25 C 0.54765(11) 0.4633(2) 0.40479(19) 0.0496(9) Uani 1 1 d . . . . .
H25 H 0.547827 0.507223 0.383213 0.059 Uiso 1 1 calc R U . . .
C26 C 0.81964(10) 0.60464(17) 0.76731(16) 0.0349(7) Uani 1 1 d . . . . .
C27 C 0.79600(11) 0.6008(2) 0.82379(17) 0.0416(8) Uani 1 1 d . . . . .
C28 C 0.80580(14) 0.6491(2) 0.87664(18) 0.0538(10) Uani 1 1 d . . . . .
H28 H 0.789473 0.648085 0.912954 0.065 Uiso 1 1 calc R U . . .
C29 C 0.83860(14) 0.6982(2) 0.8772(2) 0.0624(13) Uani 1 1 d . . . . .
C30 C 0.86239(13) 0.7002(2) 0.8223(2) 0.0586(11) Uani 1 1 d . . . . .
H30 H 0.884984 0.732914 0.822346 0.070 Uiso 1 1 calc R U . . .
C31 C 0.85322(11) 0.65412(19) 0.7668(2) 0.0459(8) Uani 1 1 d . . . . .
C32 C 0.76230(12) 0.5438(2) 0.82948(17) 0.0471(9) Uani 1 1 d . . . . .
H32A H 0.734834 0.558394 0.805160 0.071 Uiso 1 1 calc R U . . .
H32B H 0.759061 0.536490 0.876511 0.071 Uiso 1 1 calc R U . . .
H32C H 0.771556 0.500288 0.810397 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8493(2) 0.7505(3) 0.9355(3) 0.097(2) Uani 1 1 d . . . . .
H33A H 0.839868 0.797339 0.920782 0.146 Uiso 1 1 calc R U . . .
H33B H 0.880279 0.750893 0.949356 0.146 Uiso 1 1 calc R U . . .
H33C H 0.834568 0.736435 0.973164 0.146 Uiso 1 1 calc R U . . .
C34 C 0.87884(16) 0.6597(3) 0.7073(3) 0.0719(14) Uani 1 1 d . . . . .
H34A H 0.903591 0.628365 0.714193 0.108 Uiso 1 1 calc R U . . .
H34B H 0.888715 0.707757 0.703296 0.108 Uiso 1 1 calc R U . . .
H34C H 0.860552 0.646427 0.666326 0.108 Uiso 1 1 calc R U . . .
C35 C 0.58479(10) 0.68672(18) 0.59795(16) 0.0356(7) Uani 1 1 d . . . . .
C36 C 0.58057(10) 0.68965(18) 0.66776(16) 0.0351(7) Uani 1 1 d . . . . .
C37 C 0.56585(10) 0.75203(18) 0.69487(18) 0.0395(7) Uani 1 1 d . . . . .
H37 H 0.563655 0.754054 0.741191 0.047 Uiso 1 1 calc R U . . .
C38 C 0.55433(11) 0.81142(18) 0.65486(19) 0.0427(8) Uani 1 1 d . . . . .
C39 C 0.55743(11) 0.80710(19) 0.58555(19) 0.0418(8) Uani 1 1 d . . . . .
H39 H 0.549515 0.846201 0.557933 0.050 Uiso 1 1 calc R U . . .
C40 C 0.57206(11) 0.7458(2) 0.55672(17) 0.0423(8) Uani 1 1 d . . . . .
C41 C 0.58972(11) 0.62540(18) 0.71267(17) 0.0401(7) Uani 1 1 d . . . . .
H41A H 0.580473 0.583256 0.687469 0.060 Uiso 1 1 calc R U . . .
H41B H 0.574047 0.629421 0.751327 0.060 Uiso 1 1 calc R U . . .
H41C H 0.620476 0.622556 0.727849 0.060 Uiso 1 1 calc R U . . .
C42 C 0.53926(18) 0.8792(2) 0.6856(3) 0.0656(12) Uani 1 1 d . . . . .
H42A H 0.508103 0.883198 0.675516 0.098 Uiso 1 1 calc R U . . .
H42B H 0.552849 0.919315 0.666908 0.098 Uiso 1 1 calc R U . . .
H42C H 0.547264 0.878168 0.734066 0.098 Uiso 1 1 calc R U . . .
C43 C 0.57334(17) 0.7438(3) 0.4806(2) 0.0689(14) Uani 1 1 d . . . . .
H43A H 0.599494 0.720150 0.471220 0.103 Uiso 1 1 calc R U . . .
H43B H 0.573029 0.791516 0.463209 0.103 Uiso 1 1 calc R U . . .
H43C H 0.548313 0.718451 0.459008 0.103 Uiso 1 1 calc R U . . .
C47 C 0.78877(10) 0.81639(16) 0.74339(15) 0.0307(6) Uani 1 1 d D . . . .
H47 H 0.791462 0.833528 0.787751 0.037 Uiso 0.632(8) 1 calc R U P A 1
H47A H 0.783437 0.839336 0.783078 0.037 Uiso 0.368(8) 1 calc R U P A 2
C48 C 0.76847(10) 0.75261(16) 0.72686(15) 0.0312(6) Uani 1 1 d D . . . .
H48 H 0.757351 0.727412 0.761204 0.037 Uiso 0.632(8) 1 calc R U P A 1
H48A H 0.750930 0.734177 0.757466 0.037 Uiso 0.368(8) 1 calc R U P A 2
C54 C 0.65873(10) 0.85875(16) 0.63952(16) 0.0334(6) Uani 1 1 d D . . . .
H54 H 0.651125 0.887879 0.674080 0.040 Uiso 0.632(8) 1 calc R U P A 1
H54A H 0.650787 0.884552 0.676058 0.040 Uiso 0.368(8) 1 calc R U P A 2
C55 C 0.66875(9) 0.78883(16) 0.65078(15) 0.0304(6) Uani 1 1 d D . . . .
H55 H 0.671135 0.772361 0.695351 0.036 Uiso 0.632(8) 1 calc R U P A 1
H55A H 0.661644 0.767655 0.690333 0.036 Uiso 0.368(8) 1 calc R U P A 2
N4 N 0.7637(4) 0.7244(6) 0.6640(4) 0.030(2) Uani 0.632(8) 1 d D U P A 1
N5 N 0.8267(3) 0.9180(4) 0.7052(4) 0.039(2) Uani 0.632(8) 1 d D U P A 1
C44 C 0.7787(2) 0.7620(3) 0.6139(3) 0.0316(12) Uani 0.632(8) 1 d D U P A 1
H44 H 0.775092 0.743473 0.570047 0.038 Uiso 0.632(8) 1 calc R U P A 1
C45 C 0.7991(2) 0.8267(3) 0.6250(3) 0.0362(13) Uani 0.632(8) 1 d D U P A 1
H45 H 0.808585 0.851436 0.589014 0.043 Uiso 0.632(8) 1 calc R U P A 1
C46 C 0.8056(3) 0.8556(4) 0.6914(4) 0.0303(19) Uani 0.632(8) 1 d D U P A 1
C49 C 0.8439(3) 0.9578(5) 0.6516(5) 0.057(2) Uani 0.632(8) 1 d D U P A 1
H49A H 0.863805 0.928326 0.630616 0.086 Uiso 0.632(8) 1 calc R U P A 1
H49B H 0.859054 0.999222 0.670719 0.086 Uiso 0.632(8) 1 calc R U P A 1
H49C H 0.820321 0.972196 0.618050 0.086 Uiso 0.632(8) 1 calc R U P A 1
C50 C 0.8304(9) 0.9488(11) 0.7732(7) 0.046(3) Uani 0.632(8) 1 d D U P A 1
H50A H 0.801718 0.956573 0.785743 0.069 Uiso 0.632(8) 1 calc R U P A 1
H50B H 0.845634 0.993366 0.773558 0.069 Uiso 0.632(8) 1 calc R U P A 1
H50C H 0.846220 0.916809 0.805100 0.069 Uiso 0.632(8) 1 calc R U P A 1
N6 N 0.6756(2) 0.7406(3) 0.6005(3) 0.0274(15) Uani 0.632(8) 1 d D U P A 1
N7 N 0.6510(5) 0.9551(4) 0.5556(5) 0.0348(16) Uani 0.632(8) 1 d D U P A 1
C51 C 0.6747(2) 0.7665(3) 0.5368(3) 0.0335(12) Uani 0.632(8) 1 d D U P A 1
H51 H 0.679763 0.734988 0.502503 0.040 Uiso 0.632(8) 1 calc R U P A 1
C52 C 0.6670(2) 0.8362(3) 0.5197(3) 0.0354(13) Uani 0.632(8) 1 d D U P A 1
H52 H 0.665972 0.851099 0.474752 0.042 Uiso 0.632(8) 1 calc R U P A 1
C53 C 0.6604(8) 0.8857(6) 0.5720(6) 0.0362(18) Uani 0.632(8) 1 d D U P A 1
C56 C 0.6530(5) 0.9800(5) 0.4861(5) 0.050(2) Uani 0.632(8) 1 d D U P A 1
H56A H 0.680617 0.966736 0.472278 0.074 Uiso 0.632(8) 1 calc R U P A 1
H56B H 0.650079 1.030846 0.484559 0.074 Uiso 0.632(8) 1 calc R U P A 1
H56C H 0.629800 0.958730 0.456009 0.074 Uiso 0.632(8) 1 calc R U P A 1
C57 C 0.6262(5) 0.9981(6) 0.5974(7) 0.039(2) Uani 0.632(8) 1 d D U P A 1
H57A H 0.597495 0.978359 0.596843 0.058 Uiso 0.632(8) 1 calc R U P A 1
H57B H 0.624039 1.045780 0.580001 0.058 Uiso 0.632(8) 1 calc R U P A 1
H57C H 0.640712 0.998629 0.643285 0.058 Uiso 0.632(8) 1 calc R U P A 1
N4' N 0.7717(7) 0.7139(10) 0.6696(8) 0.033(4) Uani 0.368(8) 1 d D U P A 2
N5' N 0.8392(5) 0.9093(8) 0.7176(8) 0.041(4) Uani 0.368(8) 1 d D U P A 2
C44' C 0.8002(4) 0.7461(5) 0.6319(5) 0.0339(19) Uani 0.368(8) 1 d D U P A 2
H44' H 0.805859 0.721379 0.593307 0.041 Uiso 0.368(8) 1 calc R U P A 2
C45' C 0.8216(4) 0.8098(5) 0.6431(5) 0.037(2) Uani 0.368(8) 1 d D U P A 2
H45' H 0.838733 0.827249 0.611537 0.044 Uiso 0.368(8) 1 calc R U P A 2
C46' C 0.8174(5) 0.8483(8) 0.7024(7) 0.036(4) Uani 0.368(8) 1 d D U P A 2
C49' C 0.8650(7) 0.9416(9) 0.6687(9) 0.071(5) Uani 0.368(8) 1 d D U P A 2
H49D H 0.890472 0.913052 0.665356 0.106 Uiso 0.368(8) 1 calc R U P A 2
H49E H 0.873831 0.988595 0.683636 0.106 Uiso 0.368(8) 1 calc R U P A 2
H49F H 0.847715 0.944270 0.624919 0.106 Uiso 0.368(8) 1 calc R U P A 2
C50' C 0.8362(15) 0.9419(17) 0.7836(12) 0.049(6) Uani 0.368(8) 1 d D U P A 2
H50D H 0.806484 0.955524 0.786270 0.073 Uiso 0.368(8) 1 calc R U P A 2
H50E H 0.854574 0.983232 0.788881 0.073 Uiso 0.368(8) 1 calc R U P A 2
H50F H 0.845502 0.908369 0.819054 0.073 Uiso 0.368(8) 1 calc R U P A 2
N6' N 0.6884(4) 0.7492(5) 0.6074(6) 0.028(3) Uani 0.368(8) 1 d D U P A 2
N7' N 0.6474(10) 0.9641(9) 0.5683(10) 0.040(3) Uani 0.368(8) 1 d D U P A 2
C51' C 0.6951(4) 0.7861(5) 0.5522(5) 0.0340(19) Uani 0.368(8) 1 d D U P A 2
H51' H 0.709256 0.762086 0.520296 0.041 Uiso 0.368(8) 1 calc R U P A 2
C52' C 0.6836(4) 0.8551(6) 0.5368(6) 0.037(2) Uani 0.368(8) 1 d D U P A 2
H52' H 0.692204 0.875777 0.497937 0.045 Uiso 0.368(8) 1 calc R U P A 2
C53' C 0.6593(14) 0.8955(10) 0.5782(10) 0.036(3) Uani 0.368(8) 1 d D U P A 2
C56' C 0.6537(9) 0.9971(9) 0.5040(8) 0.046(4) Uani 0.368(8) 1 d D U P A 2
H56D H 0.683829 0.993171 0.497049 0.069 Uiso 0.368(8) 1 calc R U P A 2
H56E H 0.645727 1.046484 0.504885 0.069 Uiso 0.368(8) 1 calc R U P A 2
H56F H 0.635739 0.973624 0.467582 0.069 Uiso 0.368(8) 1 calc R U P A 2
C57' C 0.6169(9) 0.9982(12) 0.6084(13) 0.040(3) Uani 0.368(8) 1 d D U P A 2
H57D H 0.587535 0.987862 0.588769 0.060 Uiso 0.368(8) 1 calc R U P A 2
H57E H 0.621525 1.048692 0.608736 0.060 Uiso 0.368(8) 1 calc R U P A 2
H57F H 0.621603 0.980400 0.654190 0.060 Uiso 0.368(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.780(2) . ?
U1 O2 1.781(2) . ?
U1 N1 2.493(2) . ?
U1 N2 2.531(2) . ?
U1 N3 2.489(3) . ?
U1 N4 2.519(6) . ?
U1 N6 2.519(6) . ?
U1 N4' 2.559(12) . ?
U1 N6' 2.507(10) . ?
N1 C1 1.374(4) . ?
N1 C4 1.390(4) . ?
N2 C5 1.362(4) . ?
N2 C9 1.358(4) . ?
N3 C10 1.388(4) . ?
N3 C13 1.382(4) . ?
C1 C2 1.381(4) . ?
C1 C26 1.480(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.403(4) . ?
C3 C4 1.402(4) . ?
C3 C14 1.484(4) . ?
C4 C5 1.443(4) . ?
C5 C6 1.399(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.403(4) . ?
C9 C10 1.444(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.397(4) . ?
C11 C20 1.483(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 C35 1.482(4) . ?
C14 C15 1.381(4) . ?
C14 C19 1.396(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(6) . ?
C20 C25 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.399(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.414(5) . ?
C26 C31 1.393(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.507(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(7) . ?
C29 C30 1.389(7) . ?
C29 C33 1.522(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.398(5) . ?
C31 C34 1.507(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.407(4) . ?
C35 C40 1.404(5) . ?
C36 C37 1.390(4) . ?
C36 C41 1.505(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(5) . ?
C38 C39 1.392(5) . ?
C38 C42 1.511(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.387(5) . ?
C40 C43 1.515(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C47 H47 0.9300 . ?
C47 H47A 0.9300 . ?
C47 C48 1.372(4) . ?
C47 C46 1.418(7) . ?
C47 C46' 1.408(12) . ?
C48 H48 0.9300 . ?
C48 H48A 0.9300 . ?
C48 N4 1.345(7) . ?
C48 N4' 1.363(12) . ?
C54 H54 0.9300 . ?
C54 H54A 0.9300 . ?
C54 C55 1.362(4) . ?
C54 C53 1.438(8) . ?
C54 C53' 1.400(12) . ?
C55 H55 0.9300 . ?
C55 H55A 0.9300 . ?
C55 N6 1.382(7) . ?
C55 N6' 1.339(11) . ?
N4 C44 1.349(8) . ?
N5 C46 1.353(8) . ?
N5 C49 1.455(8) . ?
N5 C50 1.458(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.413(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N6 C51 1.350(7) . ?
N7 C53 1.367(7) . ?
N7 C56 1.463(7) . ?
N7 C57 1.444(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.426(10) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
N4' C44' 1.365(12) . ?
N5' C46' 1.343(12) . ?
N5' C49' 1.464(13) . ?
N5' C50' 1.457(13) . ?
C44' H44' 0.9300 . ?
C44' C45' 1.371(11) . ?
C45' H45' 0.9300 . ?
C45' C46' 1.402(12) . ?
C49' H49D 0.9600 . ?
C49' H49E 0.9600 . ?
C49' H49F 0.9600 . ?
C50' H50D 0.9600 . ?
C50' H50E 0.9600 . ?
C50' H50F 0.9600 . ?
N6' C51' 1.335(11) . ?
N7' C53' 1.347(12) . ?
N7' C56' 1.453(13) . ?
N7' C57' 1.455(13) . ?
C51' H51' 0.9300 . ?
C51' C52' 1.367(11) . ?
C52' H52' 0.9300 . ?
C52' C53' 1.405(15) . ?
C56' H56D 0.9600 . ?
C56' H56E 0.9600 . ?
C56' H56F 0.9600 . ?
C57' H57D 0.9600 . ?
C57' H57E 0.9600 . ?
C57' H57F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 173.53(10) . . ?
O1 U1 N1 89.12(8) . . ?
O1 U1 N2 106.65(8) . . ?
O1 U1 N3 90.04(9) . . ?
O1 U1 N4 88.46(17) . . ?
O1 U1 N6 90.04(15) . . ?
O1 U1 N4' 88.4(3) . . ?
O1 U1 N6' 90.8(2) . . ?
O2 U1 N1 92.91(9) . . ?
O2 U1 N2 79.75(9) . . ?
O2 U1 N3 93.58(9) . . ?
O2 U1 N4 85.53(18) . . ?
O2 U1 N6 85.60(16) . . ?
O2 U1 N4' 85.9(3) . . ?
O2 U1 N6' 84.1(2) . . ?
N1 U1 N2 64.73(8) . . ?
N1 U1 N4 86.7(3) . . ?
N1 U1 N6 155.94(18) . . ?
N1 U1 N4' 79.4(6) . . ?
N1 U1 N6' 146.2(3) . . ?
N2 U1 N4' 140.3(5) . . ?
N3 U1 N1 127.61(8) . . ?
N3 U1 N2 65.51(8) . . ?
N3 U1 N4 145.6(3) . . ?
N3 U1 N6 76.42(17) . . ?
N3 U1 N4' 152.9(6) . . ?
N3 U1 N6' 86.2(3) . . ?
N4 U1 N2 146.8(3) . . ?
N6 U1 N2 137.92(17) . . ?
N6 U1 N4 69.3(4) . . ?
N6' U1 N2 146.2(3) . . ?
N6' U1 N4' 66.8(7) . . ?
C1 N1 U1 135.03(19) . . ?
C1 N1 C4 105.5(2) . . ?
C4 N1 U1 118.40(18) . . ?
C5 N2 U1 117.94(19) . . ?
C9 N2 U1 117.36(18) . . ?
C9 N2 C5 120.1(2) . . ?
C10 N3 U1 117.63(19) . . ?
C13 N3 U1 137.2(2) . . ?
C13 N3 C10 104.8(3) . . ?
N1 C1 C2 110.4(3) . . ?
N1 C1 C26 124.3(3) . . ?
C2 C1 C26 124.7(3) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 108.1(3) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 C14 123.0(3) . . ?
C4 C3 C2 105.2(2) . . ?
C4 C3 C14 131.4(3) . . ?
N1 C4 C3 110.7(3) . . ?
N1 C4 C5 118.0(3) . . ?
C3 C4 C5 131.2(3) . . ?
N2 C5 C4 115.3(2) . . ?
N2 C5 C6 120.9(3) . . ?
C6 C5 C4 123.8(3) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.5 . . ?
N2 C9 C8 120.8(3) . . ?
N2 C9 C10 115.5(3) . . ?
C8 C9 C10 123.7(3) . . ?
N3 C10 C9 118.9(3) . . ?
N3 C10 C11 111.0(3) . . ?
C11 C10 C9 130.0(3) . . ?
C10 C11 C20 130.2(3) . . ?
C12 C11 C10 105.5(3) . . ?
C12 C11 C20 124.0(3) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 C11 107.9(3) . . ?
C13 C12 H12 126.0 . . ?
N3 C13 C35 125.6(3) . . ?
C12 C13 N3 110.7(3) . . ?
C12 C13 C35 123.7(3) . . ?
C15 C14 C3 120.8(3) . . ?
C15 C14 C19 117.9(3) . . ?
C19 C14 C3 121.1(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C11 120.9(3) . . ?
C25 C20 C11 121.0(4) . . ?
C25 C20 C21 118.0(3) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.5(4) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C1 119.1(3) . . ?
C31 C26 C1 120.5(3) . . ?
C31 C26 C27 119.9(3) . . ?
C26 C27 C32 121.7(3) . . ?
C28 C27 C26 118.6(4) . . ?
C28 C27 C32 119.6(4) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(4) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 C33 122.0(5) . . ?
C30 C29 C33 119.5(5) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(4) . . ?
C31 C30 H30 119.2 . . ?
C26 C31 C30 118.9(4) . . ?
C26 C31 C34 121.1(3) . . ?
C30 C31 C34 119.9(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C13 120.7(3) . . ?
C40 C35 C13 119.7(3) . . ?
C40 C35 C36 119.1(3) . . ?
C35 C36 C41 121.1(3) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C41 119.6(3) . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C37 C38 C39 118.1(3) . . ?
C37 C38 C42 121.1(4) . . ?
C39 C38 C42 120.8(4) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C43 121.3(3) . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 C43 118.8(3) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C47 H47 120.7 . . ?
C48 C47 H47A 118.8 . . ?
C48 C47 C46 118.6(4) . . ?
C48 C47 C46' 122.4(6) . . ?
C46 C47 H47 120.7 . . ?
C46' C47 H47A 118.8 . . ?
C47 C48 H48 118.0 . . ?
C47 C48 H48A 117.1 . . ?
N4 C48 C47 123.9(4) . . ?
N4 C48 H48 118.0 . . ?
N4' C48 C47 125.8(5) . . ?
N4' C48 H48A 117.1 . . ?
C55 C54 H54 121.4 . . ?
C55 C54 H54A 116.9 . . ?
C55 C54 C53 117.3(4) . . ?
C55 C54 C53' 126.2(6) . . ?
C53 C54 H54 121.4 . . ?
C53' C54 H54A 116.9 . . ?
C54 C55 H55 117.7 . . ?
C54 C55 H55A 118.5 . . ?
C54 C55 N6 124.5(4) . . ?
N6 C55 H55 117.7 . . ?
N6' C55 C54 122.9(5) . . ?
N6' C55 H55A 118.5 . . ?
C48 N4 U1 124.4(4) . . ?
C48 N4 C44 117.9(6) . . ?
C44 N4 U1 115.9(5) . . ?
C46 N5 C49 120.7(7) . . ?
C46 N5 C50 120.7(9) . . ?
C49 N5 C50 118.6(9) . . ?
N4 C44 H44 118.7 . . ?
N4 C44 C45 122.7(5) . . ?
C45 C44 H44 118.7 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(5) . . ?
C46 C45 H45 120.1 . . ?
N5 C46 C47 121.0(6) . . ?
N5 C46 C45 121.9(6) . . ?
C45 C46 C47 117.1(5) . . ?
N5 C49 H49A 109.5 . . ?
N5 C49 H49B 109.5 . . ?
N5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N5 C50 H50A 109.5 . . ?
N5 C50 H50B 109.5 . . ?
N5 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C55 N6 U1 122.7(4) . . ?
C51 N6 U1 117.3(4) . . ?
C51 N6 C55 116.8(5) . . ?
C53 N7 C56 119.7(7) . . ?
C53 N7 C57 120.6(7) . . ?
C57 N7 C56 116.9(6) . . ?
N6 C51 H51 118.0 . . ?
N6 C51 C52 124.0(5) . . ?
C52 C51 H51 118.0 . . ?
C51 C52 H52 120.6 . . ?
C51 C52 C53 118.7(5) . . ?
C53 C52 H52 120.6 . . ?
N7 C53 C54 121.7(7) . . ?
N7 C53 C52 119.7(7) . . ?
C52 C53 C54 118.2(6) . . ?
N7 C56 H56A 109.5 . . ?
N7 C56 H56B 109.5 . . ?
N7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C57 H57A 109.5 . . ?
N7 C57 H57B 109.5 . . ?
N7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 N4' U1 120.8(8) . . ?
C48 N4' C44' 109.9(8) . . ?
C44' N4' U1 126.1(8) . . ?
C46' N5' C49' 120.3(13) . . ?
C46' N5' C50' 118.1(14) . . ?
C50' N5' C49' 121.5(14) . . ?
N4' C44' H44' 115.5 . . ?
N4' C44' C45' 128.9(9) . . ?
C45' C44' H44' 115.5 . . ?
C44' C45' H45' 120.2 . . ?
C44' C45' C46' 119.5(8) . . ?
C46' C45' H45' 120.2 . . ?
N5' C46' C47 124.6(10) . . ?
N5' C46' C45' 122.1(11) . . ?
C45' C46' C47 113.3(9) . . ?
N5' C49' H49D 109.5 . . ?
N5' C49' H49E 109.5 . . ?
N5' C49' H49F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
N5' C50' H50D 109.5 . . ?
N5' C50' H50E 109.5 . . ?
N5' C50' H50F 109.5 . . ?
H50D C50' H50E 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C55 N6' U1 125.9(6) . . ?
C51' N6' U1 122.5(7) . . ?
C51' N6' C55 111.6(8) . . ?
C53' N7' C56' 118.2(13) . . ?
C53' N7' C57' 121.6(15) . . ?
C56' N7' C57' 117.3(12) . . ?
N6' C51' H51' 116.1 . . ?
N6' C51' C52' 127.8(9) . . ?
C52' C51' H51' 116.1 . . ?
C51' C52' H52' 119.2 . . ?
C51' C52' C53' 121.6(9) . . ?
C53' C52' H52' 119.2 . . ?
C54 C53' C52' 107.9(10) . . ?
N7' C53' C54 124.4(12) . . ?
N7' C53' C52' 126.0(13) . . ?
N7' C56' H56D 109.5 . . ?
N7' C56' H56E 109.5 . . ?
N7' C56' H56F 109.5 . . ?
H56D C56' H56E 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
N7' C57' H57D 109.5 . . ?
N7' C57' H57E 109.5 . . ?
N7' C57' H57F 109.5 . . ?
H57D C57' H57E 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 N1 C1 C2 -165.5(2) . . . . ?
U1 N1 C1 C26 23.2(5) . . . . ?
U1 N1 C4 C3 169.31(19) . . . . ?
U1 N1 C4 C5 -8.1(3) . . . . ?
U1 N2 C5 C4 25.4(3) . . . . ?
U1 N2 C5 C6 -153.8(2) . . . . ?
U1 N2 C9 C8 154.2(2) . . . . ?
U1 N2 C9 C10 -25.1(3) . . . . ?
U1 N3 C10 C9 4.9(4) . . . . ?
U1 N3 C10 C11 -174.4(2) . . . . ?
U1 N3 C13 C12 172.0(2) . . . . ?
U1 N3 C13 C35 -10.3(5) . . . . ?
U1 N4 C44 C45 166.5(6) . . . . ?
U1 N6 C51 C52 -161.2(5) . . . . ?
U1 N4' C44' C45' 155.7(11) . . . . ?
U1 N6' C51' C52' -179.2(9) . . . . ?
N1 C1 C2 C3 -2.7(4) . . . . ?
N1 C1 C26 C27 68.8(4) . . . . ?
N1 C1 C26 C31 -119.5(4) . . . . ?
N1 C4 C5 N2 -11.5(4) . . . . ?
N1 C4 C5 C6 167.7(3) . . . . ?
N2 C5 C6 C7 -0.5(5) . . . . ?
N2 C9 C10 N3 13.6(4) . . . . ?
N2 C9 C10 C11 -167.4(3) . . . . ?
N3 C10 C11 C12 0.6(4) . . . . ?
N3 C10 C11 C20 -173.5(3) . . . . ?
N3 C13 C35 C36 -72.7(5) . . . . ?
N3 C13 C35 C40 115.1(4) . . . . ?
C1 N1 C4 C3 -0.8(3) . . . . ?
C1 N1 C4 C5 -178.2(3) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C1 C2 C3 C14 -172.1(3) . . . . ?
C1 C26 C27 C28 174.4(3) . . . . ?
C1 C26 C27 C32 -2.5(5) . . . . ?
C1 C26 C31 C30 -172.7(3) . . . . ?
C1 C26 C31 C34 8.7(5) . . . . ?
C2 C1 C26 C27 -101.3(4) . . . . ?
C2 C1 C26 C31 70.4(5) . . . . ?
C2 C3 C4 N1 -0.8(3) . . . . ?
C2 C3 C4 C5 176.1(3) . . . . ?
C2 C3 C14 C15 -53.7(4) . . . . ?
C2 C3 C14 C19 120.9(3) . . . . ?
C3 C4 C5 N2 171.7(3) . . . . ?
C3 C4 C5 C6 -9.1(5) . . . . ?
C3 C14 C15 C16 176.1(3) . . . . ?
C3 C14 C19 C18 -175.2(3) . . . . ?
C4 N1 C1 C2 2.1(3) . . . . ?
C4 N1 C1 C26 -169.2(3) . . . . ?
C4 C3 C14 C15 133.7(3) . . . . ?
C4 C3 C14 C19 -51.6(5) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C5 N2 C9 C8 -1.3(4) . . . . ?
C5 N2 C9 C10 179.5(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 N2 0.1(5) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C8 C9 C10 N3 -165.7(3) . . . . ?
C8 C9 C10 C11 13.4(5) . . . . ?
C9 N2 C5 C4 -179.3(3) . . . . ?
C9 N2 C5 C6 1.5(4) . . . . ?
C9 C10 C11 C12 -178.5(3) . . . . ?
C9 C10 C11 C20 7.4(6) . . . . ?
C10 N3 C13 C12 -0.7(4) . . . . ?
C10 N3 C13 C35 177.0(3) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C20 C21 59.2(5) . . . . ?
C10 C11 C20 C25 -124.9(4) . . . . ?
C11 C12 C13 N3 1.1(4) . . . . ?
C11 C12 C13 C35 -176.6(3) . . . . ?
C11 C20 C21 C22 176.9(3) . . . . ?
C11 C20 C25 C24 -177.0(3) . . . . ?
C12 C11 C20 C21 -114.0(4) . . . . ?
C12 C11 C20 C25 62.0(5) . . . . ?
C12 C13 C35 C36 104.6(4) . . . . ?
C12 C13 C35 C40 -67.5(5) . . . . ?
C13 N3 C10 C9 179.3(3) . . . . ?
C13 N3 C10 C11 0.0(4) . . . . ?
C13 C35 C36 C37 -175.2(3) . . . . ?
C13 C35 C36 C41 1.9(5) . . . . ?
C13 C35 C40 C39 175.2(3) . . . . ?
C13 C35 C40 C43 -4.0(5) . . . . ?
C14 C3 C4 N1 172.7(3) . . . . ?
C14 C3 C4 C5 -10.3(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C14 C19 C18 -0.4(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 1.3(5) . . . . ?
C17 C18 C19 C14 -0.8(5) . . . . ?
C19 C14 C15 C16 1.3(5) . . . . ?
C20 C11 C12 C13 173.5(3) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C20 C25 C24 -0.9(5) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C22 C23 C24 C25 0.5(6) . . . . ?
C23 C24 C25 C20 0.3(5) . . . . ?
C25 C20 C21 C22 0.8(5) . . . . ?
C26 C1 C2 C3 168.6(3) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
C27 C26 C31 C34 -179.7(4) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C27 C28 C29 C33 -179.6(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C29 C30 C31 C34 178.0(4) . . . . ?
C31 C26 C27 C28 2.7(5) . . . . ?
C31 C26 C27 C32 -174.2(3) . . . . ?
C32 C27 C28 C29 174.3(3) . . . . ?
C33 C29 C30 C31 -178.7(4) . . . . ?
C35 C36 C37 C38 1.2(5) . . . . ?
C36 C35 C40 C39 2.9(5) . . . . ?
C36 C35 C40 C43 -176.3(4) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C36 C37 C38 C42 -178.8(4) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
C38 C39 C40 C43 178.1(4) . . . . ?
C40 C35 C36 C37 -3.0(5) . . . . ?
C40 C35 C36 C41 174.1(3) . . . . ?
C41 C36 C37 C38 -175.9(3) . . . . ?
C42 C38 C39 C40 178.7(4) . . . . ?
C47 C48 N4 U1 -165.9(5) . . . . ?
C47 C48 N4 C44 -1.9(15) . . . . ?
C47 C48 N4' U1 -158.1(6) . . . . ?
C47 C48 N4' C44' 3(2) . . . . ?
C48 C47 C46 N5 -178.6(7) . . . . ?
C48 C47 C46 C45 1.6(9) . . . . ?
C48 C47 C46' N5' -177.5(13) . . . . ?
C48 C47 C46' C45' 2.0(17) . . . . ?
C48 N4 C44 C45 1.2(15) . . . . ?
C48 N4' C44' C45' -4(3) . . . . ?
C54 C55 N6 U1 163.2(3) . . . . ?
C54 C55 N6 C51 4.1(8) . . . . ?
C54 C55 N6' U1 175.5(4) . . . . ?
C54 C55 N6' C51' -2.2(12) . . . . ?
C55 C54 C53 N7 -179.9(14) . . . . ?
C55 C54 C53 C52 8(2) . . . . ?
C55 C54 C53' N7' 177(3) . . . . ?
C55 C54 C53' C52' -17(4) . . . . ?
C55 N6 C51 C52 -1.0(9) . . . . ?
C55 N6' C51' C52' -1.4(17) . . . . ?
N4 C44 C45 C46 1.0(12) . . . . ?
C44 C45 C46 C47 -2.3(11) . . . . ?
C44 C45 C46 N5 177.9(8) . . . . ?
C46 C47 C48 N4 0.5(9) . . . . ?
C49 N5 C46 C47 179.8(8) . . . . ?
C49 N5 C46 C45 -0.5(14) . . . . ?
C50 N5 C46 C47 -3.7(18) . . . . ?
C50 N5 C46 C45 176.0(14) . . . . ?
N6 C51 C52 C53 1.7(15) . . . . ?
C51 C52 C53 C54 -5(2) . . . . ?
C51 C52 C53 N7 -177.6(13) . . . . ?
C53 C54 C55 N6 -7.5(13) . . . . ?
C56 N7 C53 C54 -179.9(16) . . . . ?
C56 N7 C53 C52 -8(3) . . . . ?
C57 N7 C53 C54 -20(3) . . . . ?
C57 N7 C53 C52 152.7(15) . . . . ?
N4' C44' C45' C46' 4(2) . . . . ?
C44' C45' C46' C47 -2.7(19) . . . . ?
C44' C45' C46' N5' 176.7(14) . . . . ?
C46' C47 C48 N4' -2.4(17) . . . . ?
C49' N5' C46' C47 -174.3(15) . . . . ?
C49' N5' C46' C45' 6(3) . . . . ?
C50' N5' C46' C47 5(3) . . . . ?
C50' N5' C46' C45' -174(3) . . . . ?
N6' C51' C52' C53' -5(3) . . . . ?
C51' C52' C53' C54 13(4) . . . . ?
C51' C52' C53' N7' 178(3) . . . . ?
C53' C54 C55 N6' 13(3) . . . . ?
C56' N7' C53' C54 174(3) . . . . ?
C56' N7' C53' C52' 11(5) . . . . ?
C57' N7' C53' C54 -26(5) . . . . ?
C57' N7' C53' C52' 171(3) . . . . ?

_olex2_submission_original_sample_id matlrv03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.818
