#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:09:56 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/46/1554609.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1554609
loop_
_publ_author_name
'Zegke, Markus'
'Zhang, Xiaobin'
'Pidchenko, Ivan'
'Hlina, Johann A.'
'Lord, Rianne M.'
'Purkis, Jamie'
'Nichol, Gary S.'
'Magnani, Nicola'
'Schreckenbach, Georg'
'Vitova, Tonya'
'Love, Jason B.'
'Arnold, Polly L.'
_publ_section_title
;
 Differential uranyl(v) oxo-group bonding between the uranium and metal
 cations from groups 1, 2, 4, and 12; a high energy resolution X-ray
 absorption, computational, and synthetic study
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              9740
_journal_paper_doi               10.1039/C8SC05717F
_journal_volume                  10
_journal_year                    2019
_chemical_formula_moiety         'C282 H282 Cs6 N54 O12 U6, 6(C5 H5 N)'
_chemical_formula_sum            'C312 H312 Cs6 N60 O12 U6'
_chemical_formula_weight         7319.84
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2015-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-12-07 deposited with the CCDC.	2019-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   27.7671(4)
_cell_length_b                   27.7671(4)
_cell_length_c                   35.7644(5)
_cell_measurement_reflns_used    21727
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.7770
_cell_measurement_theta_min      3.0797
_cell_volume                     23880.5(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -122.00   -7.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -19.0000  -30.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega  -95.00   -2.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  125.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4186 -125.0000   30.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       43.4186 -125.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00  142.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  120.0000 105

#__ type_ start__ end____ width___ exp.time_
  8 omega   66.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -150.0000 112

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00  121.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 10 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00  121.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 17 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 58

#__ type_ start__ end____ width___ exp.time_
 19 omega   30.00  109.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   98.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 22 omega -114.00  -17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 23 omega -117.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega -117.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 25 omega -117.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000 -150.0000 105

#__ type_ start__ end____ width___ exp.time_
 26 omega  -50.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 27 omega -117.00  -12.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.4186  -77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 28 omega   66.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 29 omega   87.00  137.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 30 omega   87.00  178.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0023395000
_diffrn_orient_matrix_UB_12      -0.0541677000
_diffrn_orient_matrix_UB_13      -0.0126432000
_diffrn_orient_matrix_UB_21      -0.0412007000
_diffrn_orient_matrix_UB_22      -0.0068761000
_diffrn_orient_matrix_UB_23      -0.0312236000
_diffrn_orient_matrix_UB_31      0.0490105000
_diffrn_orient_matrix_UB_32      0.0335224000
_diffrn_orient_matrix_UB_33      -0.0268371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            123779
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.240
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.249
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             10746
_exptl_crystal_size_max          0.0466
_exptl_crystal_size_mid          0.0416
_exptl_crystal_size_min          0.0293
_refine_diff_density_max         12.923
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11060
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0658
_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)+(0.0917P)²+1001.9244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9096
_reflns_number_total             11060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc05717f2.cif
_cod_data_source_block           po15003_refinalized
_cod_original_cell_volume        23880.5(8)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1554609
_chemical_oxdiff_formula         'C54 H54 Cs N12 O2 U'
_chemical_oxdiff_usercomment     '@ 120 K RML126'
_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.
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C45) = Uanis(C47)
Uanis(C44) = Uanis(C43)
3. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N6(H6), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C2(H2),
 C3(H3), C5(H5A), C7(H7), C12(H12), C14(H14), C16(H16), C17(H17), C23(H23),
 C24(H24), C26(H26), C28(H28), C33(H33), C35(H35), C37(H37), C38(H38), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52)
4.b Fitted hexagon refined as free rotating group:
 N9(C43,C44,C45,C46,C47)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
U1 U 0.52534(2) 0.51819(2) 0.69183(2) 0.02449(11) Uani 1 1 d . .
Cs1 Cs 0.58512(2) 0.68607(2) 0.67146(2) 0.02756(14) Uani 1 1 d . .
O1 O 0.4662(3) 0.4563(3) 0.71387(19) 0.0323(15) Uani 1 1 d . .
O2 O 0.5808(3) 0.5770(3) 0.66627(18) 0.0290(14) Uani 1 1 d . .
N1 N 0.4628(3) 0.5563(3) 0.6739(2) 0.0270(17) Uani 1 1 d . .
N2 N 0.4821(4) 0.4923(4) 0.6227(2) 0.0302(18) Uani 1 1 d . .
N3 N 0.4311(4) 0.3790(4) 0.6325(3) 0.038(2) Uani 1 1 d . .
N4 N 0.3778(4) 0.3372(4) 0.7004(2) 0.0307(18) Uani 1 1 d . .
N5 N 0.4492(4) 0.3781(3) 0.7741(2) 0.0290(17) Uani 1 1 d . .
H5 H 0.4558 0.4002 0.7548 0.035 Uiso 1 1 calc R .
N6 N 0.5648(4) 0.4449(4) 0.7595(2) 0.0335(19) Uani 1 1 d . .
H6 H 0.5413 0.4477 0.7444 0.040 Uiso 1 1 calc R .
N7 N 0.6081(4) 0.5527(3) 0.7410(2) 0.0299(18) Uani 1 1 d . .
N8 N 0.5325(3) 0.5897(3) 0.7397(2) 0.0246(16) Uani 1 1 d . .
N9 N 0.5698(5) 0.4640(4) 0.6666(3) 0.052(3) Uani 1 1 d . .
C43 C 0.6180(7) 0.4941(5) 0.6457(6) 0.256(18) Uani 1 1 d G U
H43 H 0.6324 0.5327 0.6414 0.307 Uiso 1 1 calc R .
C44 C 0.6451(8) 0.4677(8) 0.6309(7) 0.256(18) Uani 1 1 d G U
H44 H 0.6781 0.4883 0.6166 0.307 Uiso 1 1 calc R .
C45 C 0.6241(9) 0.4113(8) 0.6371(6) 0.163(9) Uani 1 1 d G U
H45 H 0.6426 0.3933 0.6270 0.196 Uiso 1 1 calc R .
C46 C 0.5759(9) 0.3812(5) 0.6581(5) 0.151(10) Uani 1 1 d G U
H46 H 0.5615 0.3426 0.6623 0.181 Uiso 1 1 calc R .
C47 C 0.5488(6) 0.4075(4) 0.6728(5) 0.163(9) Uani 1 1 d G U
H47 H 0.5159 0.3870 0.6872 0.196 Uiso 1 1 calc R .
C1 C 0.4470(4) 0.5909(4) 0.6898(3) 0.028(2) Uani 1 1 d . .
C2 C 0.4367(4) 0.6202(4) 0.6625(3) 0.033(2) Uani 1 1 d . .
H2 H 0.4265 0.6477 0.6667 0.039 Uiso 1 1 calc R .
C3 C 0.4441(4) 0.6020(4) 0.6278(3) 0.034(2) Uani 1 1 d . .
H3 H 0.4386 0.6135 0.6039 0.040 Uiso 1 1 calc R .
C4 C 0.4613(4) 0.5632(4) 0.6352(3) 0.031(2) Uani 1 1 d . .
C5 C 0.4711(4) 0.5295(4) 0.6106(3) 0.031(2) Uani 1 1 d . .
H5A H 0.4695 0.5343 0.5845 0.037 Uiso 1 1 calc R .
C6 C 0.4896(5) 0.4592(5) 0.5954(3) 0.035(2) Uani 1 1 d . .
C7 C 0.5229(5) 0.4840(5) 0.5635(3) 0.038(2) Uani 1 1 d . .
H7 H 0.5408 0.5232 0.5606 0.045 Uiso 1 1 calc R .
C8 C 0.5299(5) 0.4526(6) 0.5366(3) 0.048(3) Uani 1 1 d . .
C9 C 0.5677(6) 0.4813(6) 0.5036(3) 0.057(4) Uani 1 1 d . .
H9A H 0.5760 0.5200 0.5023 0.085 Uiso 1 1 calc GR .
H9B H 0.5493 0.4620 0.4804 0.085 Uiso 1 1 calc GR .
H9C H 0.6025 0.4806 0.5066 0.085 Uiso 1 1 calc GR .
C10 C 0.5026(7) 0.3953(6) 0.5402(4) 0.061(4) Uani 1 1 d . .
C11 C 0.5084(9) 0.3596(7) 0.5107(5) 0.094(7) Uani 1 1 d . .
H11A H 0.5142 0.3776 0.4862 0.141 Uiso 1 1 calc GR .
H11B H 0.4745 0.3231 0.5100 0.141 Uiso 1 1 calc GR .
H11C H 0.5403 0.3550 0.5167 0.141 Uiso 1 1 calc GR .
C12 C 0.4712(7) 0.3713(6) 0.5713(4) 0.058(4) Uani 1 1 d . .
H12 H 0.4535 0.3320 0.5739 0.069 Uiso 1 1 calc R .
C13 C 0.4640(5) 0.4021(5) 0.5994(3) 0.039(3) Uani 1 1 d . .
C14 C 0.3961(5) 0.3275(5) 0.6346(3) 0.036(2) Uani 1 1 d . .
H14 H 0.3893 0.3040 0.6136 0.044 Uiso 1 1 calc R .
C15 C 0.3664(4) 0.3045(4) 0.6695(3) 0.032(2) Uani 1 1 d . .
C16 C 0.3249(5) 0.2513(5) 0.6781(3) 0.043(3) Uani 1 1 d . .
H16 H 0.3098 0.2200 0.6618 0.051 Uiso 1 1 calc R .
C17 C 0.3093(5) 0.2518(5) 0.7154(3) 0.040(3) Uani 1 1 d . .
H17 H 0.2811 0.2212 0.7289 0.048 Uiso 1 1 calc R .
C18 C 0.3427(4) 0.3056(4) 0.7289(3) 0.031(2) Uani 1 1 d . .
C19 C 0.3450(5) 0.3295(5) 0.7669(3) 0.034(2) Uani 1 1 d . .
C20 C 0.2942(5) 0.2878(6) 0.7896(4) 0.048(3) Uani 1 1 d . .
H20A H 0.2601 0.2817 0.7771 0.072 Uiso 1 1 calc GR .
H20B H 0.2960 0.3027 0.8147 0.072 Uiso 1 1 calc GR .
H20C H 0.2939 0.2524 0.7914 0.072 Uiso 1 1 calc GR .
C21 C 0.3436(5) 0.3843(5) 0.7638(3) 0.039(3) Uani 1 1 d . .
H21A H 0.3770 0.4122 0.7507 0.059 Uiso 1 1 calc GR .
H21B H 0.3424 0.3978 0.7889 0.059 Uiso 1 1 calc GR .
H21C H 0.3105 0.3776 0.7498 0.059 Uiso 1 1 calc GR .
C22 C 0.3972(5) 0.3395(4) 0.7865(3) 0.033(2) Uani 1 1 d . .
C23 C 0.4056(5) 0.3141(5) 0.8170(3) 0.041(3) Uani 1 1 d . .
H23 H 0.3771 0.2851 0.8314 0.049 Uiso 1 1 calc R .
C24 C 0.4624(5) 0.3378(5) 0.8233(3) 0.041(3) Uani 1 1 d . .
H24 H 0.4795 0.3284 0.8428 0.049 Uiso 1 1 calc R .
C25 C 0.4894(5) 0.3773(4) 0.7959(3) 0.034(2) Uani 1 1 d . .
C26 C 0.5472(4) 0.4124(4) 0.7882(3) 0.033(2) Uani 1 1 d . .
H26 H 0.5736 0.4119 0.8048 0.039 Uiso 1 1 calc R .
C27 C 0.6225(5) 0.4758(4) 0.7531(3) 0.033(2) Uani 1 1 d . .
C28 C 0.6568(5) 0.4537(5) 0.7549(4) 0.046(3) Uani 1 1 d . .
H28 H 0.6411 0.4152 0.7603 0.055 Uiso 1 1 calc R .
C29 C 0.7141(5) 0.4858(6) 0.7492(5) 0.060(4) Uani 1 1 d . .
C30 C 0.7496(7) 0.4595(8) 0.7514(7) 0.100(8) Uani 1 1 d . .
H30A H 0.7745 0.4744 0.7730 0.150 Uiso 1 1 calc GR .
H30B H 0.7718 0.4677 0.7285 0.150 Uiso 1 1 calc GR .
H30C H 0.7259 0.4192 0.7541 0.150 Uiso 1 1 calc GR .
C31 C 0.7373(5) 0.5422(6) 0.7414(4) 0.051(3) Uani 1 1 d . .
C32 C 0.7995(6) 0.5787(8) 0.7347(6) 0.079(5) Uani 1 1 d . .
H32A H 0.8198 0.5796 0.7573 0.118 Uiso 1 1 calc GR .
H32B H 0.8079 0.6166 0.7285 0.118 Uiso 1 1 calc GR .
H32C H 0.8107 0.5635 0.7139 0.118 Uiso 1 1 calc GR .
C33 C 0.7019(5) 0.5638(5) 0.7386(4) 0.042(3) Uani 1 1 d . .
H33 H 0.7173 0.6021 0.7326 0.050 Uiso 1 1 calc R .
C34 C 0.6458(5) 0.5324(5) 0.7440(3) 0.035(2) Uani 1 1 d . .
C35 C 0.6225(4) 0.6006(4) 0.7559(3) 0.030(2) Uani 1 1 d . .
H35 H 0.6579 0.6215 0.7675 0.035 Uiso 1 1 calc R .
C36 C 0.5850(4) 0.6222(4) 0.7550(3) 0.0273(19) Uani 1 1 d . .
C37 C 0.5906(4) 0.6714(4) 0.7699(3) 0.030(2) Uani 1 1 d . .
H37 H 0.6227 0.7006 0.7816 0.036 Uiso 1 1 calc R .
C38 C 0.5399(4) 0.6690(4) 0.7642(3) 0.030(2) Uani 1 1 d . .
H38 H 0.5306 0.6963 0.7715 0.036 Uiso 1 1 calc R .
C39 C 0.5050(4) 0.6187(4) 0.7455(3) 0.0263(19) Uani 1 1 d . .
C40 C 0.4464(4) 0.5948(4) 0.7315(3) 0.0263(19) Uani 1 1 d . .
C41 C 0.4235(5) 0.6330(5) 0.7429(3) 0.036(2) Uani 1 1 d . .
H41A H 0.4462 0.6698 0.7316 0.054 Uiso 1 1 calc GR .
H41B H 0.4246 0.6367 0.7702 0.054 Uiso 1 1 calc GR .
H41C H 0.3850 0.6169 0.7343 0.054 Uiso 1 1 calc GR .
C42 C 0.4090(4) 0.5370(4) 0.7492(3) 0.031(2) Uani 1 1 d . .
H42A H 0.3723 0.5193 0.7373 0.046 Uiso 1 1 calc GR .
H42B H 0.4050 0.5412 0.7760 0.046 Uiso 1 1 calc GR .
H42C H 0.4260 0.5138 0.7454 0.046 Uiso 1 1 calc GR .
N10 N 0.8066(7) 0.7003(7) 0.7779(4) 0.076(4) Uani 1 1 d . .
C48 C 0.8571(7) 0.7436(7) 0.7722(4) 0.060(4) Uani 1 1 d . .
H48 H 0.8651 0.7630 0.7491 0.072 Uiso 1 1 calc R .
C49 C 0.8992(6) 0.7613(6) 0.7994(5) 0.060(4) Uani 1 1 d . .
H49 H 0.9349 0.7926 0.7951 0.072 Uiso 1 1 calc R .
C50 C 0.8873(6) 0.7321(6) 0.8326(3) 0.047(3) Uani 1 1 d . .
H50 H 0.9149 0.7425 0.8514 0.057 Uiso 1 1 calc R .
C51 C 0.8359(7) 0.6887(7) 0.8378(5) 0.067(4) Uani 1 1 d . .
H51 H 0.8273 0.6676 0.8602 0.080 Uiso 1 1 calc R .
C52 C 0.7962(7) 0.6748(6) 0.8114(5) 0.066(4) Uani 1 1 d . .
H52 H 0.7594 0.6458 0.8167 0.079 Uiso 1 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
2 1 -5 0.0251 2.0011 0.9998 -5.0005 0.0044 0.0668 0.2658
5 -1 5 0.0187 5.0008 -1.0020 4.9996 -0.0206 -0.3553 0.0773
-2 -1 5 0.0187 -2.0011 -0.9998 5.0005 -0.0044 -0.0668 -0.2658
4 -5 -5 0.0147 4.0014 -4.9985 -4.9998 0.3246 0.0256 0.1627
-4 5 5 0.0147 -4.0014 4.9985 4.9998 -0.3246 -0.0256 -0.1627
2 5 -3 0.0269 2.0009 4.9979 -3.0011 -0.2375 -0.0231 0.3462
-2 -5 3 0.0118 -2.0009 -4.9979 3.0011 0.2375 0.0231 -0.3462
-5 2 -4 0.0203 -5.0009 2.0014 -3.9997 -0.0461 0.3172 -0.0707
-5 5 2 0.0125 -5.0014 4.9993 1.9999 -0.2844 0.1092 -0.1312
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
Cs1 U1 Cs1 106.064(17) . 14_456
O1 U1 Cs1 141.7(2) . .
O1 U1 Cs1 51.1(2) . 14_456
O1 U1 N1 91.2(3) . .
O1 U1 N2 94.2(3) . .
O1 U1 N7 104.9(3) . .
O1 U1 N8 97.1(3) . .
O1 U1 N9 94.0(3) . .
O2 U1 Cs1 124.9(2) . 14_456
O2 U1 Cs1 39.4(2) . .
O2 U1 O1 175.1(3) . .
O2 U1 N1 87.0(3) . .
O2 U1 N2 81.0(3) . .
O2 U1 N7 79.6(3) . .
O2 U1 N8 86.5(3) . .
O2 U1 N9 84.8(3) . .
N1 U1 Cs1 49.36(18) . 14_456
N1 U1 Cs1 57.20(18) . .
N1 U1 N2 64.5(3) . .
N1 U1 N7 131.8(3) . .
N1 U1 N8 69.3(2) . .
N1 U1 N9 142.9(3) . .
N2 U1 Cs1 52.81(18) . 14_456
N2 U1 Cs1 90.74(18) . .
N7 U1 Cs1 85.59(18) . .
N7 U1 Cs1 152.86(18) . 14_456
N7 U1 N2 153.4(3) . .
N8 U1 Cs1 54.09(17) . .
N8 U1 Cs1 102.77(17) . 14_456
N8 U1 N2 132.5(3) . .
N8 U1 N7 63.9(3) . .
N9 U1 Cs1 109.4(3) . 14_456
N9 U1 Cs1 124.2(2) . .
N9 U1 N2 78.5(3) . .
N9 U1 N7 81.9(3) . .
N9 U1 N8 145.7(3) . .
O1 Cs1 C1 146.1(2) 15_556 .
O1 Cs1 C4 73.7(2) 15_556 15_556
O1 Cs1 C36 138.1(2) 15_556 .
O1 Cs1 C38 133.5(2) 15_556 .
O2 Cs1 O1 122.27(18) . 15_556
O2 Cs1 N1 166.78(19) . 15_556
O2 Cs1 N2 143.38(19) . 15_556
O2 Cs1 N3 98.4(2) . 15_556
O2 Cs1 N4 73.2(2) . 15_556
O2 Cs1 N8 57.06(18) . .
O2 Cs1 C1 76.7(2) . .
O2 Cs1 C4 163.9(2) . 15_556
O2 Cs1 C36 62.9(2) . .
O2 Cs1 C38 95.3(2) . .
O2 Cs1 C39 78.7(2) . .
N1 Cs1 O1 56.31(19) 15_556 15_556
N1 Cs1 N2 49.2(2) 15_556 15_556
N1 Cs1 N3 91.8(2) 15_556 15_556
N1 Cs1 N4 108.3(2) 15_556 15_556
N1 Cs1 N8 129.2(2) 15_556 .
N1 Cs1 C1 98.5(2) 15_556 .
N1 Cs1 C4 23.8(2) 15_556 15_556
N1 Cs1 C36 128.1(2) 15_556 .
N1 Cs1 C38 93.1(2) 15_556 .
N1 Cs1 C39 106.0(2) 15_556 .
N2 Cs1 O1 58.97(18) 15_556 15_556
N2 Cs1 C1 124.3(2) 15_556 .
N2 Cs1 C4 40.0(2) 15_556 15_556
N2 Cs1 C36 92.1(2) 15_556 .
N2 Cs1 C38 74.5(2) 15_556 .
N3 Cs1 O1 60.7(2) 15_556 15_556
N3 Cs1 N2 47.6(2) 15_556 15_556
N3 Cs1 N4 48.3(2) 15_556 15_556
N3 Cs1 C1 150.3(2) 15_556 .
N3 Cs1 C4 87.6(2) 15_556 15_556
N3 Cs1 C36 77.5(2) 15_556 .
N3 Cs1 C38 89.8(2) 15_556 .
N4 Cs1 O1 52.3(2) 15_556 15_556
N4 Cs1 N2 87.5(2) 15_556 15_556
N4 Cs1 C1 147.7(2) 15_556 .
N4 Cs1 C4 120.9(2) 15_556 15_556
N4 Cs1 C36 101.5(2) 15_556 .
N4 Cs1 C38 131.9(2) 15_556 .
N8 Cs1 O1 161.42(18) . 15_556
N8 Cs1 N2 109.34(19) . 15_556
N8 Cs1 N3 100.7(2) . 15_556
N8 Cs1 N4 116.7(2) . 15_556
N8 Cs1 C1 51.8(2) . .
N8 Cs1 C4 107.3(2) . 15_556
N8 Cs1 C36 23.3(2) . .
N8 Cs1 C38 38.8(2) . .
C1 Cs1 C4 90.7(2) . 15_556
C1 Cs1 C36 74.3(2) . .
C1 Cs1 C38 62.0(2) . .
C4 Cs1 C36 104.4(2) 15_556 .
C4 Cs1 C38 69.7(2) 15_556 .
C36 Cs1 C38 37.4(2) . .
C39 Cs1 O1 156.3(2) . 15_556
C39 Cs1 N2 97.8(2) . 15_556
C39 Cs1 N3 108.7(2) . 15_556
C39 Cs1 N4 138.5(2) . 15_556
C39 Cs1 N8 23.5(2) . .
C39 Cs1 C1 41.7(2) . .
C39 Cs1 C4 85.3(2) . 15_556
C39 Cs1 C36 37.5(2) . .
C39 Cs1 C38 23.6(2) . .
U1 O1 Cs1 104.0(3) . 14_456
U1 O2 Cs1 117.6(3) . .
U1 N1 Cs1 94.7(2) . 14_456
U1 N1 Cs1 85.5(2) . .
Cs1 N1 Cs1 170.7(3) 14_456 .
C1 N1 U1 136.1(6) . .
C1 N1 Cs1 108.8(6) . 14_456
C1 N1 Cs1 76.9(5) . .
C1 N1 C4 106.0(9) . .
C4 N1 U1 112.3(6) . .
C4 N1 Cs1 86.2(5) . 14_456
C4 N1 Cs1 85.1(5) . .
U1 N2 Cs1 88.4(2) . 14_456
C5 N2 U1 110.3(6) . .
C5 N2 Cs1 84.3(6) . 14_456
C5 N2 C6 117.3(9) . .
C6 N2 U1 127.7(7) . .
C6 N2 Cs1 115.8(6) . 14_456
C13 N3 Cs1 117.6(7) . 14_456
C14 N3 Cs1 100.9(7) . 14_456
C14 N3 C13 120.7(10) . .
C15 N4 Cs1 97.3(6) . 14_456
C15 N4 C18 108.8(9) . .
C18 N4 Cs1 116.4(6) . 14_456
C22 N5 H5 124.7 . .
C25 N5 H5 124.7 . .
C25 N5 C22 110.5(8) . .
C26 N6 H6 120.9 . .
C26 N6 C27 118.3(9) . .
C27 N6 H6 120.9 . .
C34 N7 U1 125.7(7) . .
C35 N7 U1 114.2(6) . .
C35 N7 C34 117.7(9) . .
U1 N8 Cs1 88.0(2) . .
C36 N8 U1 114.6(6) . .
C36 N8 Cs1 82.6(5) . .
C39 N8 U1 135.0(6) . .
C39 N8 Cs1 78.0(5) . .
C39 N8 C36 105.8(8) . .
C43 N9 U1 116.2(6) . .
C43 N9 C47 120.0 . .
C47 N9 U1 123.8(6) . .
N9 C43 H43 120.0 . .
N9 C43 C44 120.0 . .
C44 C43 H43 120.0 . .
C43 C44 H44 120.0 . .
C43 C44 C45 120.0 . .
C45 C44 H44 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 H46 120.0 . .
C45 C46 C47 120.0 . .
C47 C46 H46 120.0 . .
N9 C47 H47 120.0 . .
C46 C47 N9 120.0 . .
C46 C47 H47 120.0 . .
N1 C1 Cs1 80.5(5) . .
N1 C1 C2 110.6(9) . .
N1 C1 C40 119.1(9) . .
C2 C1 Cs1 83.9(6) . .
C2 C1 C40 130.2(9) . .
C40 C1 Cs1 100.5(6) . .
Cs1 C2 H2 107.7 . .
C1 C2 Cs1 73.5(6) . .
C1 C2 H2 126.2 . .
C1 C2 C3 107.7(9) . .
C3 C2 Cs1 85.7(6) . .
C3 C2 H2 126.2 . .
Cs1 C3 H3 117.3 . .
C2 C3 Cs1 72.6(6) . .
C2 C3 H3 126.9 . .
C2 C3 C4 106.2(9) . .
C4 C3 Cs1 75.5(6) . .
C4 C3 H3 126.9 . .
Cs1 C4 Cs1 142.3(3) 14_456 .
N1 C4 Cs1 72.5(5) . .
N1 C4 Cs1 70.0(5) . 14_456
N1 C4 C3 109.5(9) . .
N1 C4 C5 120.0(9) . .
C3 C4 Cs1 112.9(6) . 14_456
C3 C4 Cs1 82.7(6) . .
C5 C4 Cs1 116.0(6) . .
C5 C4 Cs1 81.0(6) . 14_456
C5 C4 C3 130.1(10) . .
Cs1 C5 H5A 121.7 14_456 .
N2 C5 Cs1 74.4(6) . 14_456
N2 C5 C4 121.7(9) . .
N2 C5 H5A 119.2 . .
C4 C5 Cs1 75.9(6) . 14_456
C4 C5 H5A 119.2 . .
C7 C6 N2 120.7(10) . .
C13 C6 N2 120.9(9) . .
C13 C6 C7 118.4(10) . .
C6 C7 H7 119.2 . .
C8 C7 C6 121.5(11) . .
C8 C7 H7 119.2 . .
C7 C8 C9 119.5(12) . .
C7 C8 C10 119.5(11) . .
C10 C8 C9 121.0(12) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 C11 120.7(12) . .
C12 C10 C8 119.2(12) . .
C12 C10 C11 120.0(13) . .
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 H12 118.7 . .
C10 C12 C13 122.6(12) . .
C13 C12 H12 118.7 . .
C6 C13 N3 116.2(9) . .
C6 C13 C12 118.7(10) . .
C12 C13 N3 125.1(10) . .
Cs1 C14 H14 134.3 14_456 .
N3 C14 Cs1 60.2(6) . 14_456
N3 C14 H14 120.2 . .
N3 C14 C15 119.6(10) . .
C15 C14 Cs1 78.1(6) . 14_456
C15 C14 H14 120.2 . .
N4 C15 Cs1 61.9(5) . 14_456
N4 C15 C14 120.7(9) . .
N4 C15 C16 108.8(9) . .
C14 C15 Cs1 80.0(6) . 14_456
C16 C15 Cs1 127.1(8) . 14_456
C16 C15 C14 130.5(11) . .
C15 C16 H16 126.3 . .
C15 C16 C17 107.3(11) . .
C17 C16 H16 126.3 . .
C16 C17 H17 126.4 . .
C18 C17 C16 107.2(10) . .
C18 C17 H17 126.4 . .
N4 C18 C17 107.8(10) . .
N4 C18 C19 121.9(9) . .
C17 C18 C19 130.3(9) . .
C18 C19 C20 109.0(10) . .
C18 C19 C21 110.8(8) . .
C18 C19 C22 109.2(9) . .
C20 C19 C21 108.2(9) . .
C22 C19 C20 109.2(9) . .
C22 C19 C21 110.3(10) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Cs1 C21 H21A 53.1 14_456 .
Cs1 C21 H21B 137.4 14_456 .
Cs1 C21 H21C 58.2 14_456 .
C19 C21 Cs1 113.1(6) . 14_456
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 C19 122.2(8) . .
N5 C22 C23 105.9(10) . .
C23 C22 C19 131.9(10) . .
C22 C23 H23 125.5 . .
C22 C23 C24 109.1(10) . .
C24 C23 H23 125.5 . .
C23 C24 H24 126.3 . .
C25 C24 C23 107.4(10) . .
C25 C24 H24 126.3 . .
N5 C25 C24 107.0(10) . .
N5 C25 C26 121.8(9) . .
C24 C25 C26 131.2(10) . .
N6 C26 C25 122.3(10) . .
N6 C26 H26 118.8 . .
C25 C26 H26 118.8 . .
C28 C27 N6 123.7(10) . .
C28 C27 C34 118.6(11) . .
C34 C27 N6 117.7(9) . .
C27 C28 H28 118.9 . .
C27 C28 C29 122.3(12) . .
C29 C28 H28 118.9 . .
C28 C29 C30 120.1(14) . .
C31 C29 C28 119.0(11) . .
C31 C29 C30 120.9(14) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 C32 120.9(13) . .
C33 C31 C29 118.2(12) . .
C33 C31 C32 120.9(13) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33 118.6 . .
C34 C33 C31 122.8(12) . .
C34 C33 H33 118.6 . .
C27 C34 N7 116.4(10) . .
C33 C34 N7 124.5(11) . .
C33 C34 C27 119.1(10) . .
N7 C35 H35 120.0 . .
N7 C35 C36 120.1(9) . .
C36 C35 H35 120.0 . .
N8 C36 Cs1 74.0(5) . .
N8 C36 C35 118.9(9) . .
N8 C36 C37 110.5(9) . .
C35 C36 Cs1 114.6(6) . .
C37 C36 Cs1 81.8(6) . .
C37 C36 C35 130.4(9) . .
Cs1 C37 H37 114.4 . .
C36 C37 Cs1 75.3(5) . .
C36 C37 H37 126.8 . .
C38 C37 Cs1 76.1(6) . .
C38 C37 C36 106.4(9) . .
C38 C37 H37 126.8 . .
Cs1 C38 H38 112.1 . .
C37 C38 Cs1 81.2(6) . .
C37 C38 H38 126.4 . .
C37 C38 C39 107.2(9) . .
C39 C38 Cs1 73.0(6) . .
C39 C38 H38 126.4 . .
N8 C39 Cs1 78.5(5) . .
N8 C39 C38 110.2(9) . .
N8 C39 C40 119.2(8) . .
C38 C39 Cs1 83.4(6) . .
C38 C39 C40 130.7(9) . .
C40 C39 Cs1 104.6(6) . .
C1 C40 C39 108.4(8) . .
C1 C40 C41 109.8(8) . .
C1 C40 C42 111.0(8) . .
C39 C40 C41 109.7(8) . .
C39 C40 C42 109.7(8) . .
C41 C40 C42 108.2(8) . .
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 . .
C48 N10 C52 117.5(14) . .
N10 C48 H48 119.1 . .
N10 C48 C49 121.8(14) . .
C49 C48 H48 119.1 . .
C48 C49 H49 120.8 . .
C50 C49 C48 118.4(14) . .
C50 C49 H49 120.8 . .
C49 C50 H50 120.6 . .
C51 C50 C49 118.8(14) . .
C51 C50 H50 120.6 . .
C50 C51 H51 119.7 . .
C50 C51 C52 120.5(17) . .
C52 C51 H51 119.7 . .
N10 C52 C51 122.7(17) . .
N10 C52 H52 118.7 . .
C51 C52 H52 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cs1 4.1566(6) .
U1 Cs1 4.2872(6) 14_456
U1 O1 1.858(7) .
U1 O2 1.832(7) .
U1 N1 2.527(9) .
U1 N2 2.685(8) .
U1 N7 2.661(9) .
U1 N8 2.554(8) .
U1 N9 2.542(8) .
Cs1 O1 3.439(7) 15_556
Cs1 O2 2.977(7) .
Cs1 N1 3.264(8) 15_556
Cs1 N2 3.417(9) 15_556
Cs1 N3 3.395(10) 15_556
Cs1 N4 3.396(8) 15_556
Cs1 N8 3.369(8) .
Cs1 C1 3.462(10) .
Cs1 C4 3.467(10) 15_556
Cs1 C36 3.475(9) .
Cs1 C38 3.493(10) .
Cs1 C39 3.362(10) .
O1 Cs1 3.439(7) 14_456
N1 Cs1 3.264(8) 14_456
N1 C1 1.363(13) .
N1 C4 1.400(12) .
N2 Cs1 3.417(8) 14_456
N2 C5 1.288(14) .
N2 C6 1.425(13) .
N3 Cs1 3.395(10) 14_456
N3 C13 1.437(14) .
N3 C14 1.268(14) .
N4 Cs1 3.397(8) 14_456
N4 C15 1.365(14) .
N4 C18 1.380(12) .
N5 H5 0.8800 .
N5 C22 1.373(13) .
N5 C25 1.370(13) .
N6 H6 0.8800 .
N6 C26 1.289(14) .
N6 C27 1.409(14) .
N7 C34 1.421(13) .
N7 C35 1.297(14) .
N8 C36 1.388(12) .
N8 C39 1.373(12) .
N9 C43 1.3900 .
N9 C47 1.3900 .
C43 H43 0.9500 .
C43 C44 1.3900 .
C44 H44 0.9500 .
C44 C45 1.3900 .
C45 H45 0.9500 .
C45 C46 1.3900 .
C46 H46 0.9500 .
C46 C47 1.3900 .
C47 H47 0.9500 .
C1 C2 1.390(14) .
C1 C40 1.496(14) .
C2 H2 0.9500 .
C2 C3 1.392(16) .
C3 H3 0.9500 .
C3 C4 1.407(15) .
C4 Cs1 3.466(10) 14_456
C4 C5 1.404(15) .
C5 Cs1 3.530(9) 14_456
C5 H5A 0.9500 .
C6 C7 1.412(14) .
C6 C13 1.384(15) .
C7 H7 0.9500 .
C7 C8 1.377(17) .
C8 C9 1.516(15) .
C8 C10 1.384(19) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.512(19) .
C10 C12 1.362(16) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12 0.9500 .
C12 C13 1.398(15) .
C14 Cs1 3.842(11) 14_456
C14 H14 0.9500 .
C14 C15 1.453(14) .
C15 Cs1 3.818(10) 14_456
C15 C16 1.380(15) .
C16 H16 0.9500 .
C16 C17 1.408(17) .
C17 H17 0.9500 .
C17 C18 1.392(16) .
C18 C19 1.497(15) .
C19 C20 1.536(14) .
C19 C21 1.547(15) .
C19 C22 1.506(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 Cs1 3.863(10) 14_456
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.381(14) .
C23 H23 0.9500 .
C23 C24 1.390(18) .
C24 H24 0.9500 .
C24 C25 1.381(15) .
C25 C26 1.426(16) .
C26 H26 0.9500 .
C27 C28 1.367(15) .
C27 C34 1.406(16) .
C28 H28 0.9500 .
C28 C29 1.397(18) .
C29 C30 1.493(18) .
C29 C31 1.39(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.521(18) .
C31 C33 1.387(17) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 0.9500 .
C33 C34 1.367(16) .
C35 H35 0.9500 .
C35 C36 1.436(14) .
C36 C37 1.402(14) .
C37 H37 0.9500 .
C37 C38 1.391(15) .
C38 H38 0.9500 .
C38 C39 1.409(13) .
C39 C40 1.503(14) .
C40 C41 1.540(13) .
C40 C42 1.546(13) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N10 C48 1.33(2) .
N10 C52 1.35(2) .
C48 H48 0.9500 .
C48 C49 1.41(2) .
C49 H49 0.9500 .
C49 C50 1.38(2) .
C50 H50 0.9500 .
C50 C51 1.34(2) .
C51 H51 0.9500 .
C51 C52 1.35(2) .
C52 H52 0.9500 .
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_4
U1 N1 C1 Cs1 69.1(8) . .
U1 N1 C1 C2 148.8(7) . .
U1 N1 C1 C40 -27.7(14) . .
U1 N1 C4 Cs1 -83.1(4) . .
U1 N1 C4 Cs1 93.5(4) . 14_456
U1 N1 C4 C3 -158.4(6) . .
U1 N1 C4 C5 27.3(11) . .
U1 N2 C5 Cs1 -86.2(4) . 14_456
U1 N2 C5 C4 -24.2(12) . .
U1 N2 C6 C7 -107.7(11) . .
U1 N2 C6 C13 73.2(13) . .
U1 N7 C34 C27 -62.0(11) . .
U1 N7 C34 C33 117.5(11) . .
U1 N7 C35 C36 19.4(11) . .
U1 N8 C36 Cs1 84.4(4) . .
U1 N8 C36 C35 -25.2(11) . .
U1 N8 C36 C37 158.9(6) . .
U1 N8 C39 Cs1 -74.8(7) . .
U1 N8 C39 C38 -153.2(7) . .
U1 N8 C39 C40 25.6(13) . .
U1 N9 C43 C44 179.8(8) . .
U1 N9 C47 C46 -179.8(9) . .
Cs1 U1 O1 Cs1 63.4(4) . 14_456
Cs1 U1 O2 Cs1 71.4(3) 14_456 .
Cs1 N1 C1 Cs1 -172.4(3) 14_456 .
Cs1 N1 C1 C2 79.7(7) . .
Cs1 N1 C1 C2 -92.7(8) 14_456 .
Cs1 N1 C1 C40 -96.8(8) . .
Cs1 N1 C1 C40 90.8(8) 14_456 .
Cs1 N1 C4 Cs1 176.6(2) . 14_456
Cs1 N1 C4 Cs1 -176.6(2) 14_456 .
Cs1 N1 C4 C3 -75.3(7) . .
Cs1 N1 C4 C3 108.1(7) 14_456 .
Cs1 N1 C4 C5 110.4(9) . .
Cs1 N1 C4 C5 -66.2(9) 14_456 .
Cs1 N2 C5 C4 62.0(9) 14_456 .
Cs1 N2 C6 C7 142.7(9) 14_456 .
Cs1 N2 C6 C13 -36.4(13) 14_456 .
Cs1 N3 C13 C6 39.4(13) 14_456 .
Cs1 N3 C13 C12 -139.6(13) 14_456 .
Cs1 N3 C14 C15 -53.3(11) 14_456 .
Cs1 N4 C15 C14 56.9(10) 14_456 .
Cs1 N4 C15 C16 -122.7(8) 14_456 .
Cs1 N4 C18 C17 109.3(8) 14_456 .
Cs1 N4 C18 C19 -71.8(11) 14_456 .
Cs1 N8 C36 C35 -109.6(8) . .
Cs1 N8 C36 C37 74.5(7) . .
Cs1 N8 C39 C38 -78.5(7) . .
Cs1 N8 C39 C40 100.4(8) . .
Cs1 C1 C2 C3 79.9(7) . .
Cs1 C1 C40 C39 -20.8(8) . .
Cs1 C1 C40 C41 99.0(7) . .
Cs1 C1 C40 C42 -141.4(6) . .
Cs1 C2 C3 C4 68.6(7) . .
Cs1 C3 C4 Cs1 144.3(5) . 14_456
Cs1 C3 C4 N1 68.4(7) . .
Cs1 C3 C4 C5 -118.0(11) . .
Cs1 C4 C5 Cs1 144.5(5) . 14_456
Cs1 C4 C5 N2 83.2(10) . .
Cs1 C4 C5 N2 -61.3(9) 14_456 .
Cs1 C14 C15 N4 -48.7(9) 14_456 .
Cs1 C14 C15 C16 130.9(13) 14_456 .
Cs1 C15 C16 C17 -66.8(12) 14_456 .
Cs1 C36 C37 C38 70.4(7) . .
Cs1 C37 C38 C39 69.0(7) . .
Cs1 C38 C39 N8 75.1(7) . .
Cs1 C38 C39 C40 -103.6(10) . .
Cs1 C39 C40 C1 21.8(8) . .
Cs1 C39 C40 C41 -98.0(7) . .
Cs1 C39 C40 C42 143.2(6) . .
N1 U1 O1 Cs1 31.4(3) . 14_456
N1 U1 O2 Cs1 37.7(3) . .
N1 C1 C2 Cs1 -77.4(7) . .
N1 C1 C2 C3 2.4(12) . .
N1 C1 C40 C39 64.1(11) . .
N1 C1 C40 C41 -176.1(9) . .
N1 C1 C40 C42 -56.5(12) . .
N1 C4 C5 Cs1 60.5(8) . 14_456
N1 C4 C5 N2 -0.8(15) . .
N2 U1 O1 Cs1 -33.1(3) . 14_456
N2 U1 O2 Cs1 102.4(3) . .
N2 C6 C7 C8 -178.8(11) . .
N2 C6 C13 N3 -1.3(17) . .
N2 C6 C13 C12 177.8(12) . .
N3 C14 C15 Cs1 45.3(10) . 14_456
N3 C14 C15 N4 -3.4(17) . .
N3 C14 C15 C16 176.2(12) . .
N4 C15 C16 C17 1.8(13) . .
N4 C18 C19 C20 169.2(10) . .
N4 C18 C19 C21 50.2(13) . .
N4 C18 C19 C22 -71.5(12) . .
N5 C22 C23 C24 0.8(13) . .
N5 C25 C26 N6 -3.2(16) . .
N6 C27 C28 C29 -178.5(12) . .
N6 C27 C34 N7 -2.2(14) . .
N6 C27 C34 C33 178.3(10) . .
N7 U1 O1 Cs1 165.5(2) . 14_456
N7 U1 O2 Cs1 -95.8(3) . .
N7 C35 C36 Cs1 -81.3(10) . .
N7 C35 C36 N8 3.3(14) . .
N7 C35 C36 C37 178.2(10) . .
N8 U1 O1 Cs1 100.7(2) . 14_456
N8 U1 O2 Cs1 -31.7(3) . .
N8 C36 C37 Cs1 -69.4(7) . .
N8 C36 C37 C38 0.9(11) . .
N8 C39 C40 C1 -62.9(11) . .
N8 C39 C40 C41 177.2(9) . .
N8 C39 C40 C42 58.4(11) . .
N9 U1 O1 Cs1 -111.8(3) . 14_456
N9 U1 O2 Cs1 -178.5(4) . .
N9 C43 C44 C45 0.0 . .
C43 N9 C47 C46 0.0 . .
C43 C44 C45 C46 0.0 . .
C44 C45 C46 C47 0.0 . .
C45 C46 C47 N9 0.0 . .
C47 N9 C43 C44 0.0 . .
C1 N1 C4 Cs1 -108.5(6) . 14_456
C1 N1 C4 Cs1 74.9(6) . .
C1 N1 C4 C3 -0.4(11) . .
C1 N1 C4 C5 -174.7(9) . .
C1 C2 C3 Cs1 -71.2(7) . .
C1 C2 C3 C4 -2.6(11) . .
C2 C1 C40 C39 -111.6(12) . .
C2 C1 C40 C41 8.2(14) . .
C2 C1 C40 C42 127.8(11) . .
C2 C3 C4 Cs1 -66.6(7) . .
C2 C3 C4 Cs1 77.7(9) . 14_456
C2 C3 C4 N1 1.9(11) . .
C2 C3 C4 C5 175.4(10) . .
C3 C4 C5 Cs1 -112.4(11) . 14_456
C3 C4 C5 N2 -173.7(10) . .
C4 N1 C1 Cs1 -81.0(6) . .
C4 N1 C1 C2 -1.3(11) . .
C4 N1 C1 C40 -177.7(8) . .
C5 N2 C6 C7 45.6(15) . .
C5 N2 C6 C13 -133.6(12) . .
C6 N2 C5 Cs1 116.1(8) . 14_456
C6 N2 C5 C4 178.1(9) . .
C6 C7 C8 C9 -177.7(12) . .
C6 C7 C8 C10 2(2) . .
C7 C6 C13 N3 179.5(11) . .
C7 C6 C13 C12 -1.4(19) . .
C7 C8 C10 C11 178.6(17) . .
C7 C8 C10 C12 -3(2) . .
C8 C10 C12 C13 2(3) . .
C9 C8 C10 C11 -2(3) . .
C9 C8 C10 C12 176.6(15) . .
C10 C12 C13 N3 179.4(15) . .
C10 C12 C13 C6 0(2) . .
C11 C10 C12 C13 -179.6(18) . .
C13 N3 C14 Cs1 -131.5(12) . 14_456
C13 N3 C14 C15 175.2(11) . .
C13 C6 C7 C8 0.4(18) . .
C14 N3 C13 C6 163.4(11) . .
C14 N3 C13 C12 -16(2) . .
C14 C15 C16 C17 -177.8(11) . .
C15 N4 C18 C17 0.8(12) . .
C15 N4 C18 C19 179.7(9) . .
C15 C16 C17 C18 -1.3(13) . .
C16 C17 C18 N4 0.3(13) . .
C16 C17 C18 C19 -178.5(11) . .
C17 C18 C19 C20 -12.2(16) . .
C17 C18 C19 C21 -131.2(12) . .
C17 C18 C19 C22 107.2(13) . .
C18 N4 C15 Cs1 121.1(8) . 14_456
C18 N4 C15 C14 178.0(10) . .
C18 N4 C15 C16 -1.6(12) . .
C18 C19 C21 Cs1 -6.8(11) . 14_456
C18 C19 C22 N5 65.7(13) . .
C18 C19 C22 C23 -110.9(13) . .
C19 C22 C23 C24 177.8(11) . .
C20 C19 C21 Cs1 -126.3(8) . 14_456
C20 C19 C22 N5 -175.1(10) . .
C20 C19 C22 C23 8.3(17) . .
C21 C19 C22 N5 -56.3(13) . .
C21 C19 C22 C23 127.1(13) . .
C22 N5 C25 C24 -0.8(12) . .
C22 N5 C25 C26 178.2(10) . .
C22 C19 C21 Cs1 114.2(8) . 14_456
C22 C23 C24 C25 -1.3(14) . .
C23 C24 C25 N5 1.3(13) . .
C23 C24 C25 C26 -177.6(11) . .
C24 C25 C26 N6 175.5(12) . .
C25 N5 C22 C19 -177.4(10) . .
C25 N5 C22 C23 0.0(12) . .
C26 N6 C27 C28 45.9(15) . .
C26 N6 C27 C34 -134.4(10) . .
C27 N6 C26 C25 -176.5(9) . .
C27 C28 C29 C30 -179.7(16) . .
C27 C28 C29 C31 0(2) . .
C28 C27 C34 N7 177.5(10) . .
C28 C27 C34 C33 -2.1(16) . .
C28 C29 C31 C32 -179.4(15) . .
C28 C29 C31 C33 -2(2) . .
C29 C31 C33 C34 2(2) . .
C30 C29 C31 C32 0(3) . .
C30 C29 C31 C33 177.9(17) . .
C31 C33 C34 N7 -179.2(12) . .
C31 C33 C34 C27 0.3(19) . .
C32 C31 C33 C34 179.3(14) . .
C34 N7 C35 C36 -177.4(9) . .
C34 C27 C28 C29 1.9(19) . .
C35 N7 C34 C27 136.9(10) . .
C35 N7 C34 C33 -43.6(15) . .
C35 C36 C37 Cs1 115.4(11) . .
C35 C36 C37 C38 -174.3(10) . .
C36 N8 C39 Cs1 78.7(6) . .
C36 N8 C39 C38 0.2(11) . .
C36 N8 C39 C40 179.1(8) . .
C36 C37 C38 Cs1 -69.8(7) . .
C36 C37 C38 C39 -0.8(11) . .
C37 C38 C39 Cs1 -74.8(7) . .
C37 C38 C39 N8 0.4(11) . .
C37 C38 C39 C40 -178.3(10) . .
C38 C39 C40 C1 115.7(11) . .
C38 C39 C40 C41 -4.2(15) . .
C38 C39 C40 C42 -123.0(11) . .
C39 N8 C36 Cs1 -75.2(6) . .
C39 N8 C36 C35 175.1(8) . .
C39 N8 C36 C37 -0.7(11) . .
C40 C1 C2 Cs1 98.6(10) . .
C40 C1 C2 C3 178.4(10) . .
N10 C48 C49 C50 1(2) . .
C48 N10 C52 C51 -5(3) . .
C48 C49 C50 C51 -1(2) . .
C49 C50 C51 C52 -2(2) . .
C50 C51 C52 N10 5(3) . .
C52 N10 C48 C49 2(2) . .
