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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_maz_n40
_database_code_depnum_ccdc_archive 'CCDC 1567193'
_audit_update_record             
;
2017-08-07 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N4 O12 U2, 2(C2 H3 N)'
_chemical_formula_sum            'C46 H54 N6 O12 U2'
_chemical_formula_weight         1359.01

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'
U U -4.3638 13.4090 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.95682(16)
_cell_length_b                   14.2454(2)
_cell_length_c                   18.8663(3)
_cell_angle_alpha                82.0310(13)
_cell_angle_beta                 84.2723(13)
_cell_angle_gamma                89.8078(14)
_cell_volume                     2371.93(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    36344
_cell_measurement_theta_min      3.7040
_cell_measurement_theta_max      78.6120

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      1.86
_exptl_crystal_density_method    'Berman density torsion balance'
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -5 -3 0.0425
-1 -3 5 0.0718
3 -5 -3 0.0398
5 -5 -3 0.0404
5 3 1 0.0526
0 -5 -2 0.0504
-3 -5 -2 0.0642
1 1 5 0.0446
3 4 5 0.0521
-2 5 3 0.0374
5 0 4 0.0416
0 0 -1 0.0728
-3 5 -3 0.0582
-5 0 1 0.0769
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.08
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
1.9985 -5.0025 -2.9837 0.1707 0.6249 0.1867
-1.0030 -2.9943 4.9978 -0.4927 0.0615 0.3395
2.9976 -5.0027 -2.9798 0.1857 0.7551 0.0743
4.9957 -5.0032 -2.9721 0.2157 1.0154 -0.1507
4.9956 2.9994 1.0145 0.0565 0.4353 -0.8070
-0.0002 -5.0011 -1.9919 0.0581 0.3606 0.4087
-2.9974 -5.0005 -2.0034 0.0132 -0.0299 0.7462
0.9963 1.0046 4.9998 -0.3770 0.0397 -0.2077
2.9953 4.0036 5.0033 -0.2827 0.0885 -0.6744
-1.9985 5.0025 2.9837 -0.1707 -0.6249 -0.1867
4.9929 0.0029 4.0172 -0.2558 0.6349 -0.5741
0.0006 -0.0010 -0.9995 0.0827 0.0040 0.0029
-2.9939 4.9968 -3.0171 0.3103 -0.7312 -0.0566
-4.9959 0.0021 0.9802 -0.1576 -0.6548 0.5594
_exptl_absorpt_coefficient_mu    19.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_T_max  0.517
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?

#========================================================================== 
#
# DIFFRN DATA
#
#==========================================================================

_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153145000
_diffrn_orient_matrix_UB_12      0.0213292000
_diffrn_orient_matrix_UB_13      -0.0827305000
_diffrn_orient_matrix_UB_21      0.1302893000
_diffrn_orient_matrix_UB_22      -0.0705764000
_diffrn_orient_matrix_UB_23      -0.0038356000
_diffrn_orient_matrix_UB_31      -0.1125823000
_diffrn_orient_matrix_UB_32      -0.0805591000
_diffrn_orient_matrix_UB_33      -0.0029288000
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  27.00   0.50    0.25    --  -50.21  38.00 150.00  168
  2  ω   -125.00 -70.00   0.50    0.25    --  -50.21-125.00 -90.00  110
  3  ω    -63.00  22.00   0.50    0.25    --  -50.21  57.00 -90.00  170
  4  ω   -127.00 -44.00   0.50    0.25    --  -50.21 -38.00   0.00  166
  5  ω   -122.00 -38.00   0.50    0.25    --  -50.21 -57.00 -90.00  168
  6  ω   -125.00 -70.00   0.50    0.25    --  -50.21-125.00-120.00  110
  7  ω   -127.00 -44.00   0.50    0.25    --  -50.21 -38.00 -60.00  166
  8  ω     -5.00  81.00   0.50    0.25    --   50.21 -99.00 150.00  172
  9  ω     99.00 178.00   0.50    0.50    --  105.75  30.00  30.00  158
 10  ω     30.00  78.00   0.50    0.50    --  105.75 -45.00-120.00   96
 11  ω     99.00 178.00   0.50    0.50    --  105.75  30.00  60.00  158
 12  ω     28.00  64.00   0.50    0.50    --  105.75 -30.00  90.00   72
 13  ω     30.00  78.00   0.50    0.50    --  105.75 -45.00-150.00   96
 14  ω     29.00 110.00   0.50    0.50    --  105.75 -95.00  90.00  162
 15  ω    100.00 178.00   0.50    0.50    --  105.75  15.00 150.00  156
 16  ω     28.00  64.00   0.50    0.50    --  105.75 -30.00 120.00   72
 17  ω     29.00 110.00   0.50    0.50    --  105.75 -95.00   0.00  162
 18  ω     32.00 126.00   0.50    0.50    --  105.75 -77.00-150.00  188
 19  ω     29.00 110.00   0.50    0.50    --  105.75 -95.00 -60.00  162
 20  ω     99.00 178.00   0.50    0.50    --  105.75  30.00  90.00  158
 21  ω     30.00 116.00   0.50    0.50    --  105.75-111.00 -30.00  172
 22  ω     29.00 110.00   0.50    0.50    --  105.75 -95.00-150.00  162
 23  ω    100.00 178.00   0.50    0.50    --  105.75  15.00   0.00  156
 24  ω     35.00 120.00   0.50    0.50    --  105.75 -61.00  90.00  170
 25  ω     28.00  64.00   0.50    0.50    --  105.75 -30.00  60.00   72
 26  ω     30.00 116.00   0.50    0.50    --  105.75-111.00   0.00  172
 27  ω     30.00  78.00   0.50    0.50    --  105.75 -45.00   0.00   96
 28  ω     30.00  78.00   0.50    0.50    --  105.75 -45.00-180.00   96
 29  ω     32.00 126.00   0.50    0.50    --  105.75 -77.00  90.00  188
 30  ω     35.00 120.00   0.50    0.50    --  105.75 -61.00   0.00  170
 31  ω     30.00 116.00   0.50    0.50    --  105.75-111.00-150.00  172
 32  ω     35.00 109.00   0.50    0.50    --  105.75 -95.00  30.00  148
;
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Pilatus 200K'
_diffrn_reflns_number            39298
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.661
_diffrn_reflns_theta_max         79.112
_diffrn_reflns_theta_full        67.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10051
_reflns_number_gt                10031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

#========================================================================== 
#
# REF DATA
#
#========================================================================== 

_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_molecular_graphics    
;XP in SHELXTL (Sheldrick, 2008)
 ORTEP-3 W v. 1.062 (Farrugia 2012)
;
_computing_publication_material  
;SHELXL-2014/7 (Sheldrick, 2015b) and
 PLATON (Spek, 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+7.6050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       0.00065(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10051
_refine_ls_number_parameters     606
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0885
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.78227(2) 0.32878(2) 0.65030(2) 0.00938(6) Uani 1 1 d . . . . .
O1 O 0.7259(4) 0.1707(2) 0.70503(17) 0.0124(6) Uani 1 1 d . . . . .
C1 C 0.8029(5) 0.1021(3) 0.6754(2) 0.0115(8) Uani 1 1 d . . . . .
C2 C 0.7966(5) 0.0876(3) 0.6039(3) 0.0138(8) Uani 1 1 d . . . . .
C3 C 0.8773(5) 0.0132(3) 0.5771(3) 0.0171(9) Uani 1 1 d . . . . .
H3 H 0.8699 0.0023 0.5301 0.021 Uiso 1 1 calc R U . . .
C4 C 0.9670(6) -0.0435(3) 0.6195(3) 0.0187(9) Uani 1 1 d . . . . .
H4 H 1.0235 -0.0906 0.6005 0.022 Uiso 1 1 calc R U . . .
C5 C 0.9735(6) -0.0306(3) 0.6915(3) 0.0189(9) Uani 1 1 d . . . . .
H5 H 1.0325 -0.0699 0.7206 0.023 Uiso 1 1 calc R U . . .
C6 C 0.8916(5) 0.0409(3) 0.7187(2) 0.0128(8) Uani 1 1 d . . . . .
C7 C 0.7017(5) 0.1455(3) 0.5573(3) 0.0148(8) Uani 1 1 d . . . . .
H7 H 0.6591 0.1174 0.5223 0.018 Uiso 1 1 calc R U . . .
N1 N 0.6733(4) 0.2337(3) 0.5617(2) 0.0129(7) Uani 1 1 d . . . . .
C8 C 0.5758(5) 0.2824(3) 0.5107(2) 0.0143(8) Uani 1 1 d . . . . .
H8A H 0.5147 0.3278 0.5341 0.017 Uiso 1 1 calc R U . . .
H8B H 0.5090 0.2365 0.4965 0.017 Uiso 1 1 calc R U . . .
C9 C 0.6678(5) 0.3347(3) 0.4428(2) 0.0138(8) Uani 1 1 d . . . . .
C10 C 0.5748(5) 0.4162(4) 0.4097(3) 0.0195(9) Uani 1 1 d . . . . .
H10A H 0.5557 0.4608 0.4431 0.029 Uiso 1 1 calc R U . . .
H10B H 0.4812 0.3918 0.3987 0.029 Uiso 1 1 calc R U . . .
H10C H 0.6289 0.4471 0.3663 0.029 Uiso 1 1 calc R U . . .
C11 C 0.7035(6) 0.2672(4) 0.3869(3) 0.0199(10) Uani 1 1 d . . . . .
H11A H 0.7728 0.2975 0.3485 0.030 Uiso 1 1 calc R U . . .
H11B H 0.6127 0.2514 0.3680 0.030 Uiso 1 1 calc R U . . .
H11C H 0.7473 0.2105 0.4093 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8187(5) 0.3719(3) 0.4608(2) 0.0132(8) Uani 1 1 d . . . . .
H12A H 0.8845 0.3186 0.4711 0.016 Uiso 1 1 calc R U . . .
H12B H 0.8653 0.4126 0.4191 0.016 Uiso 1 1 calc R U . . .
N2 N 0.8041(4) 0.4249(3) 0.5224(2) 0.0116(7) Uani 1 1 d . . . . .
C13 C 0.8157(5) 0.5154(3) 0.5060(2) 0.0135(8) Uani 1 1 d . . . . .
H13 H 0.8256 0.5386 0.4572 0.016 Uiso 1 1 calc R U . . .
C14 C 0.8153(5) 0.5861(3) 0.5553(2) 0.0128(8) Uani 1 1 d . . . . .
C15 C 0.8457(5) 0.5612(3) 0.6270(2) 0.0126(8) Uani 1 1 d . . . . .
C16 C 0.8589(5) 0.6363(3) 0.6690(2) 0.0151(9) Uani 1 1 d . . . . .
C17 C 0.8311(5) 0.7293(3) 0.6410(3) 0.0181(9) Uani 1 1 d . . . . .
H17 H 0.8335 0.7770 0.6699 0.022 Uiso 1 1 calc R U . . .
C18 C 0.7993(5) 0.7519(3) 0.5694(3) 0.0178(9) Uani 1 1 d . . . . .
H18 H 0.7805 0.8143 0.5511 0.021 Uiso 1 1 calc R U . . .
C19 C 0.7960(5) 0.6819(3) 0.5264(3) 0.0146(8) Uani 1 1 d . . . . .
H19 H 0.7811 0.6975 0.4782 0.017 Uiso 1 1 calc R U . . .
O2 O 0.8722(4) 0.4740(2) 0.65418(17) 0.0141(6) Uani 1 1 d . . . . .
O3 O 0.8867(4) 0.0620(2) 0.78756(18) 0.0186(7) Uani 1 1 d . . . . .
C20 C 0.9681(7) 0.0018(5) 0.8363(3) 0.0366(15) Uani 1 1 d . . . . .
H20A H 1.0728 0.0049 0.8193 0.055 Uiso 1 1 calc R U . . .
H20B H 0.9322 -0.0622 0.8396 0.055 Uiso 1 1 calc R U . . .
H20C H 0.9541 0.0221 0.8829 0.055 Uiso 1 1 calc R U . . .
O4 O 0.9003(4) 0.6086(2) 0.73600(19) 0.0205(7) Uani 1 1 d . . . . .
C21 C 0.9277(8) 0.6817(4) 0.7778(3) 0.0304(12) Uani 1 1 d . . . . .
H21A H 0.9991 0.7264 0.7508 0.046 Uiso 1 1 calc R U . . .
H21B H 0.9669 0.6545 0.8215 0.046 Uiso 1 1 calc R U . . .
H21C H 0.8355 0.7135 0.7892 0.046 Uiso 1 1 calc R U . . .
O5 O 0.5946(4) 0.3705(2) 0.66408(17) 0.0148(6) Uani 1 1 d . . . . .
O6 O 0.9621(4) 0.2849(2) 0.62132(17) 0.0132(6) Uani 1 1 d . . . . .
U2 U 0.60571(2) 0.16464(2) 0.83181(2) 0.01052(6) Uani 1 1 d . . . . .
O7 O 0.7478(3) 0.3047(2) 0.78717(17) 0.0135(6) Uani 1 1 d . . . . .
C22 C 0.8215(5) 0.3525(3) 0.8295(2) 0.0129(8) Uani 1 1 d . . . . .
C23 C 0.7521(5) 0.3824(3) 0.8931(2) 0.0123(8) Uani 1 1 d . . . . .
C24 C 0.8337(6) 0.4387(3) 0.9323(3) 0.0175(9) Uani 1 1 d . . . . .
H24 H 0.7870 0.4595 0.9735 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9813(5) 0.4633(3) 0.9102(3) 0.0182(9) Uani 1 1 d . . . . .
H25 H 1.0340 0.5000 0.9366 0.022 Uiso 1 1 calc R U . . .
C26 C 1.0518(5) 0.4329(3) 0.8478(2) 0.0158(9) Uani 1 1 d . . . . .
H26 H 1.1512 0.4498 0.8325 0.019 Uiso 1 1 calc R U . . .
C27 C 0.9738(5) 0.3779(3) 0.8093(2) 0.0126(8) Uani 1 1 d . . . . .
C28 C 0.5930(5) 0.3660(3) 0.9156(2) 0.0158(9) Uani 1 1 d . . . . .
H28 H 0.5456 0.4069 0.9449 0.019 Uiso 1 1 calc R U . . .
N3 N 0.5120(4) 0.2995(3) 0.8982(2) 0.0133(7) Uani 1 1 d . . . . .
C29 C 0.3497(5) 0.3008(3) 0.9214(3) 0.0160(9) Uani 1 1 d . . . . .
H29A H 0.2949 0.2787 0.8850 0.019 Uiso 1 1 calc R U . . .
H29B H 0.3198 0.3655 0.9254 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3066(5) 0.2384(3) 0.9941(3) 0.0173(9) Uani 1 1 d . . . . .
C31 C 0.1399(6) 0.2120(4) 0.9974(3) 0.0244(11) Uani 1 1 d . . . . .
H31A H 0.1085 0.1759 1.0433 0.037 Uiso 1 1 calc R U . . .
H31B H 0.1253 0.1749 0.9598 0.037 Uiso 1 1 calc R U . . .
H31C H 0.0817 0.2687 0.9912 0.037 Uiso 1 1 calc R U . . .
C32 C 0.3329(6) 0.2912(4) 1.0568(3) 0.0249(11) Uani 1 1 d . . . . .
H32A H 0.3087 0.2503 1.1013 0.037 Uiso 1 1 calc R U . . .
H32B H 0.2704 0.3462 1.0556 0.037 Uiso 1 1 calc R U . . .
H32C H 0.4364 0.3105 1.0530 0.037 Uiso 1 1 calc R U . . .
C33 C 0.4040(5) 0.1501(3) 1.0018(2) 0.0168(9) Uani 1 1 d . . . . .
H33A H 0.5041 0.1687 1.0102 0.020 Uiso 1 1 calc R U . . .
H33B H 0.3633 0.1075 1.0439 0.020 Uiso 1 1 calc R U . . .
N4 N 0.4152(4) 0.0983(3) 0.9391(2) 0.0151(7) Uani 1 1 d . . . . .
C34 C 0.3394(5) 0.0197(3) 0.9479(2) 0.0156(9) Uani 1 1 d . . . . .
H34 H 0.2785 0.0066 0.9911 0.019 Uiso 1 1 calc R U . . .
C35 C 0.3369(5) -0.0499(3) 0.8996(2) 0.0143(8) Uani 1 1 d . . . . .
C36 C 0.4476(5) -0.0526(3) 0.8407(2) 0.0146(8) Uani 1 1 d . . . . .
C37 C 0.4412(5) -0.1302(3) 0.8013(3) 0.0181(9) Uani 1 1 d . . . . .
C38 C 0.3337(6) -0.2016(3) 0.8209(3) 0.0222(10) Uani 1 1 d . . . . .
H38 H 0.3315 -0.2512 0.7938 0.027 Uiso 1 1 calc R U . . .
C39 C 0.2287(6) -0.2001(4) 0.8808(3) 0.0226(10) Uani 1 1 d . . . . .
H39 H 0.1582 -0.2487 0.8940 0.027 Uiso 1 1 calc R U . . .
C40 C 0.2313(5) -0.1257(3) 0.9197(3) 0.0184(9) Uani 1 1 d . . . . .
H40 H 0.1627 -0.1248 0.9600 0.022 Uiso 1 1 calc R U . . .
O8 O 0.5562(4) 0.0114(2) 0.82566(19) 0.0176(7) Uani 1 1 d . . . . .
O9 O 1.0307(3) 0.3441(2) 0.74758(17) 0.0142(6) Uani 1 1 d . . . . .
C41 C 1.1733(5) 0.3817(3) 0.7158(3) 0.0172(9) Uani 1 1 d . . . . .
H41A H 1.1977 0.3589 0.6706 0.026 Uiso 1 1 calc R U . . .
H41B H 1.2486 0.3619 0.7473 0.026 Uiso 1 1 calc R U . . .
H41C H 1.1693 0.4497 0.7082 0.026 Uiso 1 1 calc R U . . .
O10 O 0.5501(4) -0.1398(3) 0.7460(2) 0.0244(8) Uani 1 1 d . . . . .
C42 C 0.5316(7) -0.0747(4) 0.6830(3) 0.0282(12) Uani 1 1 d . . . . .
H42A H 0.6087 -0.0846 0.6457 0.042 Uiso 1 1 calc R U . . .
H42B H 0.5386 -0.0110 0.6937 0.042 Uiso 1 1 calc R U . . .
H42C H 0.4350 -0.0847 0.6671 0.042 Uiso 1 1 calc R U . . .
O11 O 0.4517(4) 0.1981(2) 0.78170(18) 0.0172(6) Uani 1 1 d . . . . .
O12 O 0.7372(4) 0.1402(2) 0.89703(18) 0.0165(6) Uani 1 1 d . . . . .
N51 N 0.3559(6) 0.5569(3) 0.8854(3) 0.0293(10) Uani 1 1 d . . . . .
C51 C 0.4430(6) 0.5560(4) 0.8372(3) 0.0224(10) Uani 1 1 d . . . . .
C52 C 0.5529(8) 0.5529(6) 0.7759(4) 0.0450(17) Uani 1 1 d . . . . .
H52A H 0.5528 0.6118 0.7443 0.068 Uiso 1 1 calc R U . . .
H52B H 0.5282 0.5020 0.7505 0.068 Uiso 1 1 calc R U . . .
H52C H 0.6506 0.5427 0.7921 0.068 Uiso 1 1 calc R U . . .
N61 N 0.3377(6) 0.0522(4) 0.5501(3) 0.0384(12) Uani 1 1 d . . . . .
C61 C 0.3062(6) 0.0928(4) 0.5980(3) 0.0271(11) Uani 1 1 d . . . . .
C62 C 0.2694(7) 0.1449(4) 0.6577(4) 0.0337(13) Uani 1 1 d . . . . .
H62A H 0.3402 0.1960 0.6553 0.051 Uiso 1 1 calc R U . . .
H62B H 0.2735 0.1033 0.7021 0.051 Uiso 1 1 calc R U . . .
H62C H 0.1702 0.1701 0.6555 0.051 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 O5 1.788(3) . ?
U1 O6 1.788(3) . ?
U1 O2 2.235(3) . ?
U1 O1 2.377(3) . ?
U1 O7 2.545(3) . ?
U1 N1 2.558(4) . ?
U1 N2 2.594(4) . ?
U1 U2 4.05187(19) . ?
O1 C1 1.345(5) . ?
O1 U2 2.513(3) . ?
C1 C2 1.399(6) . ?
C1 C6 1.410(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.456(7) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9300 . ?
C6 O3 1.369(5) . ?
C7 N1 1.295(6) . ?
C7 H7 0.9300 . ?
N1 C8 1.465(6) . ?
C8 C9 1.551(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.526(6) . ?
C9 C11 1.533(6) . ?
C9 C12 1.539(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.466(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N2 C13 1.286(6) . ?
C13 C14 1.461(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.403(6) . ?
C14 C19 1.414(6) . ?
C15 O2 1.308(5) . ?
C15 C16 1.429(6) . ?
C16 O4 1.358(6) . ?
C16 C17 1.389(6) . ?
C17 C18 1.400(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
O3 C20 1.423(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O4 C21 1.428(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
U2 O11 1.776(3) . ?
U2 O12 1.786(3) . ?
U2 O8 2.249(3) . ?
U2 O7 2.377(3) . ?
U2 N3 2.533(4) . ?
U2 N4 2.587(4) . ?
O7 C22 1.340(5) . ?
C22 C23 1.413(6) . ?
C22 C27 1.414(6) . ?
C23 C24 1.414(6) . ?
C23 C28 1.456(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.401(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(6) . ?
C26 H26 0.9300 . ?
C27 O9 1.371(5) . ?
C28 N3 1.291(6) . ?
C28 H28 0.9300 . ?
N3 C29 1.477(6) . ?
C29 C30 1.542(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C32 1.525(7) . ?
C30 C33 1.527(6) . ?
C30 C31 1.533(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N4 1.474(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N4 C34 1.293(6) . ?
C34 C35 1.438(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.419(6) . ?
C35 C40 1.424(6) . ?
C36 O8 1.319(6) . ?
C36 C37 1.419(7) . ?
C37 O10 1.376(6) . ?
C37 C38 1.389(7) . ?
C38 C39 1.399(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.372(7) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
O9 C41 1.429(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
O10 C42 1.426(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N51 C51 1.139(7) . ?
C51 C52 1.447(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N61 C61 1.151(8) . ?
C61 C62 1.444(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 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
O5 U1 O6 170.12(14) . . ?
O5 U1 O2 90.41(14) . . ?
O6 U1 O2 93.16(13) . . ?
O5 U1 O1 95.28(13) . . ?
O6 U1 O1 86.04(13) . . ?
O2 U1 O1 150.96(11) . . ?
O5 U1 O7 80.55(12) . . ?
O6 U1 O7 108.74(12) . . ?
O2 U1 O7 88.28(11) . . ?
O1 U1 O7 64.77(10) . . ?
O5 U1 N1 84.01(13) . . ?
O6 U1 N1 87.31(13) . . ?
O2 U1 N1 139.59(12) . . ?
O1 U1 N1 69.42(11) . . ?
O7 U1 N1 129.66(11) . . ?
O5 U1 N2 88.63(13) . . ?
O6 U1 N2 83.91(13) . . ?
O2 U1 N2 70.38(11) . . ?
O1 U1 N2 138.05(11) . . ?
O7 U1 N2 156.05(11) . . ?
N1 U1 N2 69.50(11) . . ?
O5 U1 U2 76.00(10) . . ?
O6 U1 U2 109.77(10) . . ?
O2 U1 U2 120.93(8) . . ?
O1 U1 U2 35.15(7) . . ?
O7 U1 U2 33.26(7) . . ?
N1 U1 U2 96.49(8) . . ?
N2 U1 U2 160.43(8) . . ?
C1 O1 U1 116.0(3) . . ?
C1 O1 U2 128.0(3) . . ?
U1 O1 U2 111.86(12) . . ?
O1 C1 C2 123.0(4) . . ?
O1 C1 C6 118.6(4) . . ?
C2 C1 C6 118.4(4) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 C7 121.2(4) . . ?
C3 C2 C7 118.8(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O3 C6 C5 126.0(4) . . ?
O3 C6 C1 112.6(4) . . ?
C5 C6 C1 121.4(4) . . ?
N1 C7 C2 123.7(4) . . ?
N1 C7 H7 118.2 . . ?
C2 C7 H7 118.2 . . ?
C7 N1 C8 117.2(4) . . ?
C7 N1 U1 124.4(3) . . ?
C8 N1 U1 118.4(3) . . ?
N1 C8 C9 111.7(4) . . ?
N1 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C11 108.4(4) . . ?
C10 C9 C12 110.6(4) . . ?
C11 C9 C12 107.1(4) . . ?
C10 C9 C8 108.8(4) . . ?
C11 C9 C8 110.4(4) . . ?
C12 C9 C8 111.4(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 113.4(4) . . ?
N2 C12 H12A 108.9 . . ?
C9 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C9 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 N2 C12 114.9(4) . . ?
C13 N2 U1 127.1(3) . . ?
C12 N2 U1 117.8(3) . . ?
N2 C13 C14 127.6(4) . . ?
N2 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C15 C14 C19 120.9(4) . . ?
C15 C14 C13 121.4(4) . . ?
C19 C14 C13 117.5(4) . . ?
O2 C15 C14 122.5(4) . . ?
O2 C15 C16 119.8(4) . . ?
C14 C15 C16 117.6(4) . . ?
O4 C16 C17 124.7(4) . . ?
O4 C16 C15 114.8(4) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C15 O2 U1 137.8(3) . . ?
C6 O3 C20 116.8(4) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 O4 C21 116.9(4) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 U2 O12 168.08(15) . . ?
O11 U2 O8 89.60(14) . . ?
O12 U2 O8 94.97(14) . . ?
O11 U2 O7 94.60(13) . . ?
O12 U2 O7 87.13(13) . . ?
O8 U2 O7 149.13(11) . . ?
O11 U2 O1 78.67(13) . . ?
O12 U2 O1 112.60(13) . . ?
O8 U2 O1 85.74(11) . . ?
O7 U2 O1 65.29(10) . . ?
O11 U2 N3 82.14(14) . . ?
O12 U2 N3 87.40(13) . . ?
O8 U2 N3 140.88(12) . . ?
O7 U2 N3 69.92(11) . . ?
O1 U2 N3 129.12(11) . . ?
O11 U2 N4 88.37(14) . . ?
O12 U2 N4 82.80(13) . . ?
O8 U2 N4 70.61(12) . . ?
O7 U2 N4 139.96(12) . . ?
O1 U2 N4 153.15(11) . . ?
N3 U2 N4 70.99(12) . . ?
O11 U2 U1 74.28(11) . . ?
O12 U2 U1 112.78(11) . . ?
O8 U2 U1 118.08(9) . . ?
O7 U2 U1 35.96(8) . . ?
O1 U2 U1 33.00(7) . . ?
N3 U2 U1 96.39(8) . . ?
N4 U2 U1 160.02(8) . . ?
C22 O7 U2 122.7(3) . . ?
C22 O7 U1 125.4(3) . . ?
U2 O7 U1 110.78(12) . . ?
O7 C22 C23 122.8(4) . . ?
O7 C22 C27 119.5(4) . . ?
C23 C22 C27 117.6(4) . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 C28 121.8(4) . . ?
C24 C23 C28 118.1(4) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O9 C27 C26 125.2(4) . . ?
O9 C27 C22 112.9(4) . . ?
C26 C27 C22 122.0(4) . . ?
N3 C28 C23 125.4(4) . . ?
N3 C28 H28 117.3 . . ?
C23 C28 H28 117.3 . . ?
C28 N3 C29 116.7(4) . . ?
C28 N3 U2 126.4(3) . . ?
C29 N3 U2 116.9(3) . . ?
N3 C29 C30 112.8(4) . . ?
N3 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C32 C30 C33 106.2(4) . . ?
C32 C30 C31 109.9(4) . . ?
C33 C30 C31 111.3(4) . . ?
C32 C30 C29 111.1(4) . . ?
C33 C30 C29 110.8(4) . . ?
C31 C30 C29 107.6(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C30 114.4(4) . . ?
N4 C33 H33A 108.7 . . ?
C30 C33 H33A 108.7 . . ?
N4 C33 H33B 108.7 . . ?
C30 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 N4 C33 115.2(4) . . ?
C34 N4 U2 128.0(3) . . ?
C33 N4 U2 116.4(3) . . ?
N4 C34 C35 128.4(4) . . ?
N4 C34 H34 115.8 . . ?
C35 C34 H34 115.8 . . ?
C36 C35 C40 120.1(4) . . ?
C36 C35 C34 122.5(4) . . ?
C40 C35 C34 116.7(4) . . ?
O8 C36 C35 121.3(4) . . ?
O8 C36 C37 121.5(4) . . ?
C35 C36 C37 117.1(4) . . ?
O10 C37 C38 118.6(4) . . ?
O10 C37 C36 119.9(4) . . ?
C38 C37 C36 121.3(5) . . ?
C37 C38 C39 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C35 121.3(5) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C36 O8 U2 141.6(3) . . ?
C27 O9 C41 116.1(3) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 O10 C42 112.3(4) . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N51 C51 C52 178.8(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N61 C61 C62 178.8(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.982
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.209

