# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_u-cbbht
_database_code_depnum_ccdc_archive 'CCDC 2360878'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N7 O6 U'
_chemical_formula_sum            'C21 H25 N7 O6 U'
_chemical_formula_weight         709.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H26 N7 O6 U'
_chemical_oxdiff_usercomment     245.1
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.39940(10)
_cell_length_b                   10.40700(10)
_cell_length_c                   11.93030(10)
_cell_angle_alpha                109.3150(10)
_cell_angle_beta                 93.6850(10)
_cell_angle_gamma                94.3070(10)
_cell_volume                     1209.60(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.5560
_cell_measurement_theta_min      3.9400
_shelx_estimated_absorpt_T_max   0.512
_shelx_estimated_absorpt_T_min   0.095
_exptl_absorpt_coefficient_mu    19.335
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 6 0.0148
5 0 -6 0.0201
1 -4 7 0.0888
-2 -6 2 0.0400
-2 2 -7 0.1022
-2 4 4 0.0300
3 -4 -4 0.0378
-1 -6 0 0.0388
1 -1 7 0.0882
6 -3 1 0.0774

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
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
-4.8509 -0.5147 5.6673 0.6706 -0.6301 0.3915
4.9622 0.4980 -5.5448 -0.6771 0.6365 -0.3693
0.9337 -3.9350 7.2997 0.4813 0.2055 0.8521
-2.4446 -6.0740 2.0425 0.9170 0.3816 -0.1160
-1.8798 2.1825 -7.2819 -0.2059 -0.0914 -0.9743
-2.4835 3.6515 4.4785 -0.0226 -0.8394 0.5430
2.9233 -3.9631 -3.9305 0.0234 0.8899 -0.4557
-0.9432 -6.1639 -0.0782 0.7266 0.6215 -0.2930
1.3591 -0.9691 7.2998 0.1337 -0.0944 0.9865
6.1423 -3.2523 0.7761 -0.2623 0.8868 0.3804

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43635
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.805
_diffrn_reflns_theta_min         3.944
_diffrn_ambient_temperature      293(2)
_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 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 120.00   0.50    0.10    --   47.19  77.00 120.00  190
  2  ω     35.00 131.00   0.50    0.10    --   58.00  77.00 113.59  192
  3  ω     35.00 131.00   0.50    0.10    --   58.00  77.00  27.07  192
  4  ω     28.00 122.00   0.50    0.10    --   50.00  76.00 -88.89  188
  5  ω     36.00 131.00   0.50    0.10    --   58.00  76.00-140.33  190
  6  ω     35.00 121.00   0.50    0.10    --   47.19  28.00-161.00  172
  7  ω     44.00  75.00   0.50    0.10    --   66.00  77.00 -37.87   62
  8  ω     48.00  73.00   0.50    0.10    --   70.00  76.00  50.76   50
  9  ω     32.00 126.00   0.50    0.10    --   54.00  76.00 152.05  188
 10  ω    113.00 138.00   0.50    0.10    --   66.00  76.00 141.92   50
 11  ω     36.00 131.00   0.50    0.10    --   58.00  76.00 169.12  190
 12  ω     44.00  70.00   0.50    0.10    --   66.00  76.00 141.92   52
 13  ω     32.00 126.00   0.50    0.10    --   54.00  75.00  68.16  188
 14  ω     58.00  92.00   0.50    0.20    --   78.00  71.00 -24.27   68
 15  ω     32.00 126.00   0.50    0.10    --   54.00  75.00-147.50  188
 16  ω     93.00 178.00   0.50    0.20    --  106.24  28.00-161.00  170
 17  ω     37.00 131.00   0.50    0.10    --   58.00  73.00 -74.29  188
 18  ω     41.00 135.00   0.50    0.10    --   62.00  72.00 -54.43  188
 19  ω     17.00  43.00   0.50    0.10    --   46.00  90.00   1.26   52
 20  ω     12.00  41.00   0.50    0.10    --   42.00  92.00  57.66   58
 21  ω    -20.00  14.00   0.50    0.10    --   14.00 102.00  28.60   68
 22  ω    -15.00  18.00   0.50    0.10    --   18.00 101.00 158.55   66
 23  ω     12.00  41.00   0.50    0.10    --   42.00  92.00 177.57   58
 24  ω    -42.00 -14.00   0.50    0.10    --    6.00 127.00  68.94   56
 25  ω      5.00  42.00   0.50    0.10    --   34.00  91.00 -17.75   74
 26  ω    -70.00  26.00   0.50    0.10    --  -47.19  77.00 -60.00  192
 27  ω    -71.00 -42.00   0.50    0.20    -- -106.00  61.00 -60.00   58
 28  ω    -35.00  27.00   0.50    0.10    --  -47.19  28.00-161.00  124
 29  ω    -67.00 -36.00   0.50    0.20    -- -106.00  61.00  30.00   62
 30  ω    -97.00 -34.00   0.50    0.20    -- -106.00  77.00 150.00  126
 31  ω   -126.00 -58.00   0.50    0.20    -- -106.00 144.00  93.51  136
 32  ω    -98.00 -57.00   0.50    0.20    -- -106.00 126.00  30.00   82
 33  ω   -120.00 -34.00   0.50    0.10    --  -47.19 -38.00 -30.00  172
 34  ω   -121.00 -34.00   0.50    0.10    --  -47.19 -28.00  36.00  174
 35  ω    -27.00  35.00   0.50    0.10    --   47.19 -28.00  36.00  124
 36  ω     41.00  78.00   0.50    0.20    --  106.24 -77.00 150.00   74
 37  ω     34.00  71.00   0.50    0.20    --  106.24 -61.00  60.00   74
 38  ω     76.00 101.00   0.50    0.20    --  106.24 -77.00-120.00   50
 39  ω     34.00  68.00   0.50    0.20    --  106.24 -77.00-120.00   68
 40  ω     38.00  71.00   0.50    0.20    --  106.24 -61.00 -90.00   66
 41  ω     67.00 105.00   0.50    0.20    --  106.24 -95.00   0.00   76
 42  ω     87.00 112.00   0.50    0.20    --  106.24-126.00  30.00   50
 43  ω     38.00  77.00   0.50    0.20    --  106.24-126.00  30.00   78
 44  ω     62.00 113.00   0.50    0.20    --  106.24-126.00   0.00  102
 45  ω     67.00 103.00   0.50    0.20    --  106.24 -95.00  30.00   72
 46  ω     36.00 107.00   0.50    0.20    --  106.24-126.00 -90.00  142
 47  ω     44.00 113.00   0.50    0.20    --  106.24-126.00-120.00  138
 48  ω     13.00  94.00   0.50    0.10    --   47.19-126.00 -90.00  162
 49  ω   -109.00 -75.00   0.50    0.20    --  -98.00 -77.00 -94.00   68
 50  ω   -129.00 -73.00   0.50    0.20    --  -94.00 -75.00-179.01  112
 51  ω   -169.00-127.00   0.50    0.20    --  -98.00 -77.00 -94.00   84
 52  ω   -168.00-135.00   0.50    0.20    --  -98.00 -76.00 -14.12   66
 53  ω   -126.00 -76.00   0.50    0.20    --  -98.00 -76.00 -14.12  100
 54  ω    -93.00 -67.00   0.50    0.20    --  -90.00 -76.00  38.70   52
 55  ω   -167.00 -72.00   0.50    0.20    --  -94.00 -74.00  -8.75  190
 56  ω   -135.00 -40.00   0.50    0.10    --  -62.00 -75.00 -58.53  190
 57  ω    -80.00 -52.00   0.50    0.10    --  -74.00 -74.00 -39.17   56
 58  ω    -96.00 -70.00   0.50    0.20    --  -90.00 -74.00 -58.39   52
 59  ω   -157.00-106.00   0.50    0.20    --  -90.00 -74.00 -58.39  102
 60  ω   -159.00-133.00   0.50    0.20    --  -94.00 -75.00-179.01   52
 61  ω   -160.00 -68.00   0.50    0.20    --  -90.00 -74.00-158.37  184
 62  ω    -86.00 -60.00   0.50    0.20    --  -82.00 -74.00-151.13   52
 63  ω    -80.00 -52.00   0.50    0.10    --  -74.00 -74.00-107.75   56
 64  ω    -83.00 -57.00   0.50    0.20    --  -78.00 -73.00  -5.21   52
 65  ω    -93.00 -67.00   0.50    0.20    --  -86.00 -72.00  38.09   52
 66  ω   -139.00 -45.00   0.50    0.10    --  -66.00 -72.00  56.53  188
 67  ω   -160.00-129.00   0.50    0.20    --  -90.00 -72.00 123.52   62
 68  ω   -103.00 -57.00   0.50    0.20    --  -78.00 -72.00 137.81   92
 69  ω    -87.00 -58.00   0.50    0.20    --  -78.00 -73.00 165.02   58
 70  ω    -98.00 -67.00   0.50    0.20    --  -86.00 -72.00 146.58   62
 71  ω   -107.00 -69.00   0.50    0.20    --  -90.00 -72.00 123.52   76
 72  ω    -95.00 -63.00   0.50    0.20    --  -82.00 -71.00  93.64   64
 73  ω   -159.00-111.00   0.50    0.20    --  -86.00 -71.00  70.72   96
 74  ω   -170.00 -78.00   0.50    0.20    --  -98.00 -71.00-114.27  184
 75  ω    -86.00 -61.00   0.50    0.20    --  -78.00 -71.00 -80.54   50
 76  ω    -84.00 -58.00   0.50    0.20    --  -78.00 -71.00 -21.71   52
 77  ω    -96.00 -70.00   0.50    0.20    --  -90.00 -70.00  10.42   52
 78  ω    -74.00 -48.00   0.50    0.10    --  -66.00 -68.00  -8.98   52
 79  ω    -82.00 -47.00   0.50    0.10    --  -66.00 -69.00  78.72   70
 80  ω    -81.00 -55.00   0.50    0.10    --  -74.00 -68.00 165.76   52
 81  ω   -139.00 -46.00   0.50    0.10    --  -66.00 -69.00 122.44  186
 82  ω   -100.00 -66.00   0.50    0.20    --  -86.00 -71.00  70.72   68
 83  ω   -169.00 -82.00   0.50    0.20    -- -102.00 -70.00  28.19  174
 84  ω   -171.00 -88.00   0.50    0.20    -- -106.00 -66.00 -86.59  166
 85  ω    -80.00 -52.00   0.50    0.10    --  -70.00 -68.00-142.07   56
 86  ω    -88.00 -57.00   0.50    0.10    --  -74.00 -65.00-157.14   62
 87  ω    -91.00 -65.00   0.50    0.20    --  -82.00 -65.00-127.87   52
 88  ω    -98.00 -72.00   0.50    0.20    --  -90.00 -64.00 -88.59   52
 89  ω   -119.00 -77.00   0.50    0.20    --  -94.00 -63.00 -54.92   84
 90  ω   -155.00-129.00   0.50    0.20    --  -94.00 -63.00 -54.92   52
 91  ω    -99.00 -68.00   0.50    0.20    --  -86.00 -64.00  76.78   62
 92  ω   -167.00 -78.00   0.50    0.20    --  -94.00 -64.00  48.08  178
 93  ω   -177.00 -90.00   0.50    0.20    -- -106.00 -61.00 150.00  174
 94  ω   -159.00 -90.00   0.50    0.20    --  -98.00 -47.00 113.48  138
 95  ω   -151.00-125.00   0.50    0.20    --  -90.00 -53.00  74.70   52
 96  ω   -121.00 -76.00   0.50    0.20    --  -90.00 -53.00  74.70   90
 97  ω   -177.00 -92.00   0.50    0.20    -- -106.00 -28.00  36.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1001098000
_diffrn_orient_matrix_UB_12      -0.1028495000
_diffrn_orient_matrix_UB_13      0.0232934000
_diffrn_orient_matrix_UB_21      0.0896873000
_diffrn_orient_matrix_UB_22      -0.1139801000
_diffrn_orient_matrix_UB_23      -0.0447662000
_diffrn_orient_matrix_UB_31      0.0648345000
_diffrn_orient_matrix_UB_32      0.0359986000
_diffrn_orient_matrix_UB_33      0.1278504000
_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                4872
_reflns_number_total             4883
_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 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0161
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0134P)²+2.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C00N(H00N), C8(H8), C16(H16), C9(H9), C10(H10), C14(H14),
 C15(H15)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C00U(H00A,H00B,H00C), C1(H1A,H1B,H1C), C00Y(H00D,H00E,H00F),
 C00Z(H00G,H00H,H00I)
2.c Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.63671(2) 0.24322(2) 0.49658(2) 0.01687(4) Uani 1 1 d . . . . .
O3 O 0.65710(19) 0.1086(2) 0.62613(18) 0.0207(4) Uani 1 1 d . . . . .
O6 O 0.5593(2) 0.0171(2) 0.37014(19) 0.0236(4) Uani 1 1 d . . . . .
H6 H 0.488474 -0.019897 0.375056 0.035 Uiso 1 1 calc R U . . .
O2 O 0.7934(2) 0.2100(2) 0.45024(19) 0.0246(4) Uani 1 1 d . . . . .
O4 O 0.6855(2) 0.4758(2) 0.54845(18) 0.0253(5) Uani 1 1 d . . . . .
O5 O 0.5765(2) 0.2936(2) 0.31920(19) 0.0281(5) Uani 1 1 d . . . . .
O1 O 0.4758(2) 0.2631(2) 0.53722(19) 0.0246(4) Uani 1 1 d . . . . .
N4 N 0.8012(2) 0.5772(2) 0.8557(2) 0.0188(5) Uani 1 1 d . . . . .
N3 N 0.7240(2) 0.3645(2) 0.7020(2) 0.0168(5) Uani 1 1 d . . . . .
N5 N 0.7843(2) 0.3682(2) 0.9001(2) 0.0186(5) Uani 1 1 d . . . . .
N6 N 0.8640(2) 0.5728(2) 1.0449(2) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.7350(2) 0.5602(2) 0.6605(2) 0.0205(5) Uani 1 1 d . . . . .
N1 N 0.7014(2) 0.1702(2) 0.7469(2) 0.0219(5) Uani 1 1 d . . . . .
N7 N 0.5468(3) 0.4090(3) 0.1908(2) 0.0245(5) Uani 1 1 d . . . . .
C5 C 0.8147(3) 0.5026(3) 0.9268(2) 0.0171(5) Uani 1 1 d . . . . .
C4 C 0.7554(3) 0.5017(3) 0.7422(3) 0.0180(6) Uani 1 1 d . . . . .
C3 C 0.7387(3) 0.3035(3) 0.7849(3) 0.0182(6) Uani 1 1 d . . . . .
C11 C 0.9227(3) 0.6191(3) 1.2439(3) 0.0204(6) Uani 1 1 d . . . . .
C17 C 0.8956(3) 0.7168(3) 1.0980(3) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.8817(3) 0.5140(3) 1.1360(3) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.8638(3) 0.3780(3) 1.1323(3) 0.0219(6) Uani 1 1 d . . . . .
H7 H 0.840099 0.306989 1.060690 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9694(3) 0.8811(3) 1.2947(3) 0.0267(7) Uani 1 1 d . . . . .
H13 H 0.995188 0.900295 1.375165 0.032 Uiso 1 1 calc R U . . .
C00N C 0.5777(3) 0.4034(3) 0.2973(3) 0.0236(6) Uani 1 1 d . . . . .
H00N H 0.601676 0.485017 0.359773 0.028 Uiso 1 1 calc R U . . .
C8 C 0.8828(3) 0.3527(3) 1.2391(3) 0.0256(6) Uani 1 1 d . . . . .
H8 H 0.869578 0.263139 1.238564 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8944(3) 0.8220(3) 1.0496(3) 0.0240(6) Uani 1 1 d . . . . .
H16 H 0.870941 0.803439 0.968829 0.029 Uiso 1 1 calc R U . . .
C12 C 0.9331(3) 0.7470(3) 1.2203(3) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.9210(3) 0.4572(3) 1.3470(3) 0.0278(7) Uani 1 1 d . . . . .
H9 H 0.931479 0.436982 1.417200 0.033 Uiso 1 1 calc R U . . .
C10 C 0.9434(3) 0.5905(3) 1.3498(3) 0.0252(6) Uani 1 1 d . . . . .
H10 H 0.971833 0.660358 1.420982 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7672(3) 0.7020(3) 0.6739(3) 0.0268(7) Uani 1 1 d . . . . .
H2A H 0.829892 0.708588 0.619891 0.040 Uiso 1 1 calc R U . . .
H2B H 0.802678 0.751374 0.754384 0.040 Uiso 1 1 calc R U . . .
H2C H 0.690511 0.740383 0.656356 0.040 Uiso 1 1 calc R U . . .
C00U C 0.5544(3) 0.5388(3) 0.1694(3) 0.0288(7) Uani 1 1 d . . . . .
H00A H 0.576741 0.612177 0.243670 0.043 Uiso 1 1 calc R U . . .
H00B H 0.472091 0.549785 0.134375 0.043 Uiso 1 1 calc R U . . .
H00C H 0.619448 0.540085 0.116114 0.043 Uiso 1 1 calc R U . . .
C1 C 0.7179(3) 0.0775(3) 0.8124(3) 0.0273(7) Uani 1 1 d . . . . .
H1A H 0.634808 0.034187 0.817878 0.041 Uiso 1 1 calc R U . . .
H1B H 0.758045 0.127530 0.891158 0.041 Uiso 1 1 calc R U . . .
H1C H 0.771691 0.009042 0.771860 0.041 Uiso 1 1 calc R U . . .
C14 C 0.9664(3) 0.9851(3) 1.2470(3) 0.0295(7) Uani 1 1 d . . . . .
H14 H 0.989109 1.075400 1.295788 0.035 Uiso 1 1 calc R U . . .
C15 C 0.9294(3) 0.9553(3) 1.1257(3) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.928195 1.026615 1.095131 0.034 Uiso 1 1 calc R U . . .
C00Y C 0.6337(4) -0.0828(4) 0.2965(4) 0.0424(9) Uani 1 1 d . . . . .
H00D H 0.578184 -0.144894 0.230333 0.064 Uiso 1 1 calc R U . . .
H00E H 0.671773 -0.132802 0.342534 0.064 Uiso 1 1 calc R U . . .
H00F H 0.700908 -0.037620 0.267267 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.5093(4) 0.2860(4) 0.0877(3) 0.0366(8) Uani 1 1 d . . . . .
H00G H 0.517379 0.206548 0.110583 0.055 Uiso 1 1 calc R U . . .
H00H H 0.564753 0.284208 0.026007 0.055 Uiso 1 1 calc R U . . .
H00I H 0.421108 0.286176 0.058642 0.055 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 O3 2.4150(19) . ?
U1 O6 2.381(2) . ?
U1 O2 1.776(2) . ?
U1 O4 2.299(2) . ?
U1 O5 2.400(2) . ?
U1 O1 1.780(2) . ?
U1 N3 2.433(2) . ?
O3 N1 1.399(3) . ?
O6 H6 0.8200 . ?
O6 C00Y 1.434(4) . ?
O4 N2 1.375(3) . ?
O5 C00N 1.252(4) . ?
N4 C5 1.334(4) . ?
N4 C4 1.355(4) . ?
N3 C4 1.353(4) . ?
N3 C3 1.347(4) . ?
N5 C5 1.336(4) . ?
N5 C3 1.351(4) . ?
N6 C5 1.397(4) . ?
N6 C17 1.423(4) . ?
N6 C6 1.423(4) . ?
N2 C4 1.323(4) . ?
N2 C2 1.441(4) . ?
N1 C3 1.327(4) . ?
N1 C1 1.441(4) . ?
N7 C00N 1.312(4) . ?
N7 C00U 1.452(4) . ?
N7 C00Z 1.457(4) . ?
C11 C6 1.401(4) . ?
C11 C12 1.446(4) . ?
C11 C10 1.397(4) . ?
C17 C16 1.397(4) . ?
C17 C12 1.410(4) . ?
C6 C7 1.398(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.391(4) . ?
C13 C14 1.382(5) . ?
C00N H00N 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.393(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.389(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C00U H00A 0.9600 . ?
C00U H00B 0.9600 . ?
C00U H00C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.396(5) . ?
C15 H15 0.9300 . ?
C00Y H00D 0.9600 . ?
C00Y H00E 0.9600 . ?
C00Y H00F 0.9600 . ?
C00Z H00G 0.9600 . ?
C00Z H00H 0.9600 . ?
C00Z H00I 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
O3 U1 N3 63.15(7) . . ?
O6 U1 O3 76.41(7) . . ?
O6 U1 O5 81.67(7) . . ?
O6 U1 N3 139.55(7) . . ?
O2 U1 O3 91.08(8) . . ?
O2 U1 O6 88.25(9) . . ?
O2 U1 O4 92.38(9) . . ?
O2 U1 O5 90.80(9) . . ?
O2 U1 O1 175.63(9) . . ?
O2 U1 N3 92.07(9) . . ?
O4 U1 O3 126.76(7) . . ?
O4 U1 O6 156.78(7) . . ?
O4 U1 O5 75.11(7) . . ?
O4 U1 N3 63.64(7) . . ?
O5 U1 O3 157.93(7) . . ?
O5 U1 N3 138.73(8) . . ?
O1 U1 O3 87.28(8) . . ?
O1 U1 O6 87.43(9) . . ?
O1 U1 O4 91.85(9) . . ?
O1 U1 O5 89.21(9) . . ?
O1 U1 N3 90.80(9) . . ?
N1 O3 U1 120.98(14) . . ?
U1 O6 H6 122.3 . . ?
C00Y O6 U1 126.91(19) . . ?
C00Y O6 H6 109.5 . . ?
N2 O4 U1 124.11(15) . . ?
C00N O5 U1 132.6(2) . . ?
C5 N4 C4 113.3(2) . . ?
C4 N3 U1 121.25(18) . . ?
C3 N3 U1 123.51(18) . . ?
C3 N3 C4 115.2(2) . . ?
C5 N5 C3 113.5(2) . . ?
C5 N6 C17 126.3(2) . . ?
C5 N6 C6 125.8(2) . . ?
C6 N6 C17 107.7(2) . . ?
O4 N2 C2 116.0(2) . . ?
C4 N2 O4 116.9(2) . . ?
C4 N2 C2 127.0(3) . . ?
O3 N1 C1 115.5(2) . . ?
C3 N1 O3 117.2(2) . . ?
C3 N1 C1 126.8(3) . . ?
C00N N7 C00U 121.1(3) . . ?
C00N N7 C00Z 122.0(3) . . ?
C00U N7 C00Z 116.9(3) . . ?
N4 C5 N5 128.1(3) . . ?
N4 C5 N6 116.7(2) . . ?
N5 C5 N6 115.2(2) . . ?
N3 C4 N4 124.9(2) . . ?
N2 C4 N4 120.9(3) . . ?
N2 C4 N3 114.1(3) . . ?
N3 C3 N5 125.0(3) . . ?
N1 C3 N3 115.1(3) . . ?
N1 C3 N5 119.9(3) . . ?
C6 C11 C12 107.9(3) . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 C12 131.4(3) . . ?
C16 C17 N6 131.4(3) . . ?
C16 C17 C12 120.1(3) . . ?
C12 C17 N6 108.5(2) . . ?
C11 C6 N6 108.6(2) . . ?
C7 C6 N6 131.1(3) . . ?
C7 C6 C11 120.3(3) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 H7 121.1 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
O5 C00N N7 123.3(3) . . ?
O5 C00N H00N 118.3 . . ?
N7 C00N H00N 118.3 . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.1(3) . . ?
C9 C8 H8 118.9 . . ?
C17 C16 H16 121.0 . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 H16 121.0 . . ?
C17 C12 C11 107.4(3) . . ?
C13 C12 C11 131.7(3) . . ?
C13 C12 C17 120.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N7 C00U H00A 109.5 . . ?
N7 C00U H00B 109.5 . . ?
N7 C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
O6 C00Y H00D 109.5 . . ?
O6 C00Y H00E 109.5 . . ?
O6 C00Y H00F 109.5 . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
N7 C00Z H00G 109.5 . . ?
N7 C00Z H00H 109.5 . . ?
N7 C00Z H00I 109.5 . . ?
H00G C00Z H00H 109.5 . . ?
H00G C00Z H00I 109.5 . . ?
H00H C00Z H00I 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 O3 N1 C3 -3.9(3) . . . . ?
U1 O3 N1 C1 -175.8(2) . . . . ?
U1 O4 N2 C4 0.2(3) . . . . ?
U1 O4 N2 C2 176.1(2) . . . . ?
U1 O5 C00N N7 176.1(2) . . . . ?
U1 N3 C4 N4 178.2(2) . . . . ?
U1 N3 C4 N2 -0.4(3) . . . . ?
U1 N3 C3 N5 -178.6(2) . . . . ?
U1 N3 C3 N1 -0.2(3) . . . . ?
O3 N1 C3 N3 2.6(4) . . . . ?
O3 N1 C3 N5 -179.0(2) . . . . ?
O4 N2 C4 N4 -178.5(2) . . . . ?
O4 N2 C4 N3 0.1(4) . . . . ?
N6 C17 C16 C15 179.2(3) . . . . ?
N6 C17 C12 C11 -0.8(3) . . . . ?
N6 C17 C12 C13 -180.0(3) . . . . ?
N6 C6 C7 C8 -176.6(3) . . . . ?
C5 N4 C4 N3 0.8(4) . . . . ?
C5 N4 C4 N2 179.2(3) . . . . ?
C5 N5 C3 N3 0.1(4) . . . . ?
C5 N5 C3 N1 -178.2(3) . . . . ?
C5 N6 C17 C16 -4.2(5) . . . . ?
C5 N6 C17 C12 175.7(3) . . . . ?
C5 N6 C6 C11 -175.1(3) . . . . ?
C5 N6 C6 C7 4.2(5) . . . . ?
C4 N4 C5 N5 -2.8(4) . . . . ?
C4 N4 C5 N6 178.8(2) . . . . ?
C4 N3 C3 N5 -1.8(4) . . . . ?
C4 N3 C3 N1 176.6(2) . . . . ?
C3 N3 C4 N4 1.3(4) . . . . ?
C3 N3 C4 N2 -177.2(2) . . . . ?
C3 N5 C5 N4 2.4(4) . . . . ?
C3 N5 C5 N6 -179.1(2) . . . . ?
C11 C6 C7 C8 2.7(4) . . . . ?
C17 N6 C5 N4 3.0(4) . . . . ?
C17 N6 C5 N5 -175.6(3) . . . . ?
C17 N6 C6 C11 0.4(3) . . . . ?
C17 N6 C6 C7 179.7(3) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C6 N6 C5 N4 177.7(2) . . . . ?
C6 N6 C5 N5 -0.9(4) . . . . ?
C6 N6 C17 C16 -179.7(3) . . . . ?
C6 N6 C17 C12 0.3(3) . . . . ?
C6 C11 C12 C17 1.0(3) . . . . ?
C6 C11 C12 C13 -179.9(3) . . . . ?
C6 C11 C10 C9 -0.9(4) . . . . ?
C6 C7 C8 C9 -1.4(5) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
C16 C17 C12 C11 179.2(3) . . . . ?
C16 C17 C12 C13 0.0(4) . . . . ?
C12 C11 C6 N6 -0.9(3) . . . . ?
C12 C11 C6 C7 179.7(3) . . . . ?
C12 C11 C10 C9 177.4(3) . . . . ?
C12 C17 C16 C15 -0.8(4) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C10 C11 C6 N6 177.8(3) . . . . ?
C10 C11 C6 C7 -1.6(4) . . . . ?
C10 C11 C12 C17 -177.5(3) . . . . ?
C10 C11 C12 C13 1.5(6) . . . . ?
C2 N2 C4 N4 6.1(5) . . . . ?
C2 N2 C4 N3 -175.3(3) . . . . ?
C00U N7 C00N O5 -177.7(3) . . . . ?
C1 N1 C3 N3 173.4(3) . . . . ?
C1 N1 C3 N5 -8.1(5) . . . . ?
C14 C13 C12 C11 -178.0(3) . . . . ?
C14 C13 C12 C17 0.9(5) . . . . ?
C00Z N7 C00N O5 -0.6(5) . . . . ?

_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 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2360880'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-07-30 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         ?
_chemical_formula_sum            'C58 H66 Fe N12 O13 P'
_chemical_formula_weight         1226.04

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'
Fe Fe -1.1336 3.1974 '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'
P P 0.2955 0.4335 '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                   14.2496(7)
_cell_length_b                   15.3470(7)
_cell_length_c                   16.5555(5)
_cell_angle_alpha                101.555(3)
_cell_angle_beta                 108.396(4)
_cell_angle_gamma                113.274(4)
_cell_volume                     2928.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    155(2)
_cell_measurement_reflns_used    6196
_cell_measurement_theta_min      3.0350
_cell_measurement_theta_max      73.3770

_exptl_crystal_description       irregular
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             1286
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    2.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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_absorpt_special_details   ?
_diffrn_ambient_temperature      155(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyP'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37055
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         76.640
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11912
_reflns_number_gt                7407
_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.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1029P)²+0.6807P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11912
_refine_ls_number_parameters     758
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2006
_refine_ls_wR_factor_gt          0.1707
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      2.197
_refine_ls_shift/su_max          0.000
_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
Fe1 Fe 0.18846(6) 0.17838(5) 0.42984(4) 0.03706(17) Uani 1 1 d . . . . .
P1 P 0.86448(10) 0.29047(9) 0.00100(7) 0.0474(3) Uani 1 1 d . . . . .
O2' O 0.0265(2) 0.0634(2) 0.32577(19) 0.0408(6) Uani 1 1 d . . . . .
O1' O 0.2890(2) 0.3234(2) 0.52659(19) 0.0411(6) Uani 1 1 d . . . . .
O1 O 0.1772(3) 0.1057(2) 0.51899(19) 0.0445(7) Uani 1 1 d . . . . .
O2 O 0.2606(3) 0.2205(2) 0.34033(19) 0.0424(6) Uani 1 1 d . . . . .
N5' N 0.0830(3) 0.3980(2) 0.4343(2) 0.0357(7) Uani 1 1 d . . . . .
N4' N -0.0786(3) 0.2391(3) 0.3196(2) 0.0387(7) Uani 1 1 d . . . . .
N1 N 0.2161(3) 0.0362(3) 0.5136(2) 0.0402(8) Uani 1 1 d . . . . .
N4 N 0.3622(3) 0.0421(3) 0.3413(2) 0.0396(7) Uani 1 1 d . . . . .
N5 N 0.3099(3) -0.0295(2) 0.4475(2) 0.0386(7) Uani 1 1 d . . . . .
N3' N 0.0913(3) 0.2440(2) 0.4091(2) 0.0385(7) Uani 1 1 d . . . . .
N6' N -0.0853(3) 0.3903(2) 0.3466(2) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.2610(3) 0.0945(2) 0.4111(2) 0.0388(7) Uani 1 1 d . . . . .
N1' N 0.2435(3) 0.3877(2) 0.5152(2) 0.0385(7) Uani 1 1 d . . . . .
N6 N 0.4045(3) -0.0808(2) 0.3740(2) 0.0386(7) Uani 1 1 d . . . . .
N2' N -0.0519(3) 0.0966(3) 0.2993(2) 0.0419(8) Uani 1 1 d . . . . .
N2 N 0.3139(3) 0.1675(3) 0.3184(2) 0.0419(8) Uani 1 1 d . . . . .
C3' C 0.1378(3) 0.3456(3) 0.4526(3) 0.0360(8) Uani 1 1 d . . . . .
C5' C -0.0231(3) 0.3399(3) 0.3685(3) 0.0350(8) Uani 1 1 d . . . . .
C6' C -0.0409(3) 0.4985(3) 0.3768(3) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.2637(3) 0.0305(3) 0.4573(3) 0.0363(8) Uani 1 1 d . . . . .
C17 C 0.4549(4) -0.0858(3) 0.3128(3) 0.0413(9) Uani 1 1 d . . . . .
C4' C -0.0147(4) 0.1952(3) 0.3419(3) 0.0383(9) Uani 1 1 d . . . . .
C12' C -0.2297(4) 0.4192(3) 0.2747(3) 0.0407(9) Uani 1 1 d . . . . .
C11' C -0.1283(4) 0.5167(3) 0.3320(3) 0.0387(9) Uani 1 1 d . . . . .
C4 C 0.3146(3) 0.0991(3) 0.3571(3) 0.0374(8) Uani 1 1 d . . . . .
C17' C -0.2024(4) 0.3428(3) 0.2853(3) 0.0404(9) Uani 1 1 d . . . . .
C5 C 0.3567(3) -0.0196(3) 0.3890(3) 0.0378(8) Uani 1 1 d . . . . .
C7' C 0.0664(4) 0.5783(3) 0.4391(3) 0.0413(9) Uani 1 1 d . . . . .
H7' H 0.1259 0.5661 0.4698 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4080(3) -0.1537(3) 0.4158(3) 0.0407(9) Uani 1 1 d . . . . .
C12 C 0.4879(4) -0.1609(3) 0.3144(3) 0.0446(10) Uani 1 1 d . . . . .
C1' C 0.3180(4) 0.4949(3) 0.5696(3) 0.0438(9) Uani 1 1 d . . . . .
H1'A H 0.3488 0.5049 0.6347 0.066 Uiso 1 1 calc R U . . .
H1'B H 0.2754 0.5316 0.5588 0.066 Uiso 1 1 calc R U . . .
H1'C H 0.3805 0.5213 0.5524 0.066 Uiso 1 1 calc R U . . .
C10' C -0.1091(4) 0.6164(3) 0.3486(3) 0.0445(10) Uani 1 1 d . . . . .
H10' H -0.1681 0.6289 0.3177 0.053 Uiso 1 1 calc R U . . .
C9' C -0.0031(4) 0.6963(3) 0.4106(3) 0.0450(10) Uani 1 1 d . . . . .
H9' H 0.0114 0.7647 0.4233 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4589(4) -0.2027(3) 0.3800(3) 0.0438(9) Uani 1 1 d . . . . .
C8' C 0.0832(4) 0.6766(3) 0.4547(3) 0.0434(9) Uani 1 1 d . . . . .
H8' H 0.1561 0.7327 0.4970 0.052 Uiso 1 1 calc R U . . .
C1 C 0.1993(4) -0.0237(3) 0.5701(3) 0.0472(10) Uani 1 1 d . . . . .
H1A H 0.2356 0.0221 0.6344 0.071 Uiso 1 1 calc R U . . .
H1B H 0.2333 -0.0676 0.5637 0.071 Uiso 1 1 calc R U . . .
H1C H 0.1177 -0.0662 0.5506 0.071 Uiso 1 1 calc R U . . .
C18 C 0.9284(4) 0.2888(3) -0.0768(3) 0.0483(10) Uani 1 1 d . . . . .
C16 C 0.4730(4) -0.0320(4) 0.2555(3) 0.0495(10) Uani 1 1 d . . . . .
H16 H 0.4529 0.0200 0.2542 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3733(4) -0.1773(3) 0.4819(3) 0.0477(10) Uani 1 1 d . . . . .
H7 H 0.3395 -0.1439 0.5069 0.057 Uiso 1 1 calc R U . . .
C13' C -0.3406(4) 0.3945(4) 0.2198(3) 0.0461(10) Uani 1 1 d . . . . .
H13' H -0.3585 0.4467 0.2124 0.055 Uiso 1 1 calc R U . . .
C36 C 0.9742(4) 0.3667(4) 0.1157(3) 0.0494(11) Uani 1 1 d . . . . .
C14' C -0.4238(4) 0.2928(4) 0.1764(3) 0.0516(11) Uani 1 1 d . . . . .
H14' H -0.4994 0.2744 0.1377 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0451(4) 0.3422(4) -0.0444(3) 0.0503(11) Uani 1 1 d . . . . .
H23 H 1.0923 0.3833 0.0189 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3901(4) -0.2519(3) 0.5099(4) 0.0536(11) Uani 1 1 d . . . . .
H8 H 0.3666 -0.2700 0.5546 0.064 Uiso 1 1 calc R U . . .
C15' C -0.3968(4) 0.2175(4) 0.1894(3) 0.0550(11) Uani 1 1 d . . . . .
H15' H -0.4553 0.1481 0.1607 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4752(4) -0.2763(3) 0.4093(3) 0.0515(11) Uani 1 1 d . . . . .
H10 H 0.5097 -0.3095 0.3851 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3817(4) 0.2047(4) 0.2710(3) 0.0524(11) Uani 1 1 d . . . . .
H2A H 0.4426 0.2752 0.3091 0.079 Uiso 1 1 calc R U . . .
H2B H 0.3334 0.2025 0.2126 0.079 Uiso 1 1 calc R U . . .
H2C H 0.4151 0.1614 0.2594 0.079 Uiso 1 1 calc R U . . .
C9 C 0.4400(4) -0.3004(3) 0.4746(4) 0.0537(12) Uani 1 1 d . . . . .
H9 H 0.4503 -0.3508 0.4953 0.064 Uiso 1 1 calc R U . . .
C16' C -0.2865(4) 0.2407(4) 0.2433(3) 0.0498(10) Uani 1 1 d . . . . .
H16' H -0.2694 0.1883 0.2512 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5365(4) -0.1841(4) 0.2595(3) 0.0514(11) Uani 1 1 d . . . . .
H13 H 0.5584 -0.2349 0.2615 0.062 Uiso 1 1 calc R U . . .
C30 C 0.7908(4) 0.1600(4) -0.0075(3) 0.0491(11) Uani 1 1 d . . . . .
C25 C 0.7546(5) 0.3718(4) -0.1044(3) 0.0591(13) Uani 1 1 d . . . . .
H25 H 0.7898 0.3608 -0.1425 0.071 Uiso 1 1 calc R U . . .
C37 C 1.0338(4) 0.3247(4) 0.1607(3) 0.0532(11) Uani 1 1 d . . . . .
H37 H 1.0100 0.2543 0.1338 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7727(4) 0.3439(4) -0.0286(3) 0.0539(11) Uani 1 1 d . . . . .
C2' C -0.1568(4) 0.0270(4) 0.2186(3) 0.0558(11) Uani 1 1 d . . . . .
H2'A H -0.1421 0.0203 0.1643 0.084 Uiso 1 1 calc R U . . .
H2'B H -0.2100 0.0534 0.2130 0.084 Uiso 1 1 calc R U . . .
H2'C H -0.1898 -0.0400 0.2234 0.084 Uiso 1 1 calc R U . . .
C15 C 0.5215(4) -0.0573(4) 0.2004(3) 0.0545(11) Uani 1 1 d . . . . .
H15 H 0.5336 -0.0219 0.1605 0.065 Uiso 1 1 calc R U . . .
C21 C 1.0244(5) 0.2777(4) -0.1975(3) 0.0568(12) Uani 1 1 d . . . . .
H21 H 1.0572 0.2743 -0.2390 0.068 Uiso 1 1 calc R U . . .
C22 C 1.0931(4) 0.3355(4) -0.1050(3) 0.0561(12) Uani 1 1 d . . . . .
H22 H 1.1734 0.3708 -0.0828 0.067 Uiso 1 1 calc R U . . .
C38 C 1.1283(4) 0.3853(4) 0.2451(3) 0.0587(13) Uani 1 1 d . . . . .
H38 H 1.1708 0.3576 0.2759 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5530(4) -0.1318(4) 0.2013(3) 0.0523(11) Uani 1 1 d . . . . .
H14 H 0.5856 -0.1472 0.1623 0.063 Uiso 1 1 calc R U . . .
C35 C 0.7024(4) 0.1275(4) 0.0175(3) 0.0600(13) Uani 1 1 d . . . . .
H35 H 0.6758 0.1723 0.0356 0.072 Uiso 1 1 calc R U . . .
C20 C 0.9084(5) 0.2252(4) -0.2290(3) 0.0616(14) Uani 1 1 d . . . . .
H20 H 0.8613 0.1858 -0.2926 0.074 Uiso 1 1 calc R U . . .
C39 C 1.1592(5) 0.4876(4) 0.2834(3) 0.0666(15) Uani 1 1 d . . . . .
H39 H 1.2239 0.5300 0.3408 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8599(4) 0.2290(4) -0.1698(3) 0.0606(13) Uani 1 1 d . . . . .
H19 H 0.7798 0.1909 -0.1921 0.073 Uiso 1 1 calc R U . . .
C41 C 1.0062(5) 0.4692(4) 0.1554(3) 0.0593(13) Uani 1 1 d . . . . .
H41 H 0.9651 0.4977 0.1244 0.071 Uiso 1 1 calc R U . . .
C33 C 0.6908(5) -0.0377(4) -0.0107(3) 0.0644(14) Uani 1 1 d . . . . .
H33 H 0.6563 -0.1053 -0.0117 0.077 Uiso 1 1 calc R U . . .
C31 C 0.8295(5) 0.0939(4) -0.0335(4) 0.0660(14) Uani 1 1 d . . . . .
H31 H 0.8907 0.1163 -0.0499 0.079 Uiso 1 1 calc R U . . .
C26 C 0.6868(5) 0.4148(4) -0.1251(4) 0.0653(14) Uani 1 1 d . . . . .
H26 H 0.6772 0.4351 -0.1764 0.078 Uiso 1 1 calc R U . . .
C40 C 1.0979(5) 0.5287(4) 0.2399(3) 0.0655(15) Uani 1 1 d . . . . .
H40 H 1.1191 0.5981 0.2683 0.079 Uiso 1 1 calc R U . . .
C34 C 0.6530(5) 0.0277(5) 0.0157(4) 0.0672(15) Uani 1 1 d . . . . .
H34 H 0.5925 0.0049 0.0328 0.081 Uiso 1 1 calc R U . . .
C29 C 0.7187(5) 0.3595(5) 0.0260(4) 0.0663(14) Uani 1 1 d . . . . .
H29 H 0.7303 0.3412 0.0784 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6495(6) 0.4007(5) 0.0042(4) 0.0736(16) Uani 1 1 d . . . . .
H28 H 0.6126 0.4104 0.0412 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6328(5) 0.4287(5) -0.0727(4) 0.0678(14) Uani 1 1 d . . . . .
H27 H 0.5844 0.4571 -0.0882 0.081 Uiso 1 1 calc R U . . .
C32 C 0.7778(5) -0.0055(4) -0.0354(4) 0.0723(15) Uani 1 1 d . . . . .
H32 H 0.8034 -0.0511 -0.0539 0.087 Uiso 1 1 calc R U . . .
O3 O 0.38609(17) 0.37713(15) 0.71905(9) 0.0618(9) Uani 1 1 d G . . . .
H3A H 0.3465 0.3509 0.6597 0.093 Uiso 1 1 d G U . . .
H3B H 0.4408 0.4387 0.7352 0.093 Uiso 1 1 d G U . . .
O4 O 0.40697(15) 0.43432(12) 0.40890(10) 0.0618(9) Uani 1 1 d G . . . .
H4A H 0.3528 0.4459 0.4150 0.093 Uiso 1 1 d G U . . .
H4B H 0.3722 0.3714 0.4046 0.093 Uiso 1 1 d G U . . .
O5 O 0.10178(15) 0.14606(13) 0.15629(9) 0.0678(10) Uani 1 1 d DG . . . .
H5A H 0.1453 0.1765 0.2149 0.102 Uiso 1 1 d G U . . .
O6 O 0.07472(19) 0.11874(16) 0.63767(13) 0.0594(9) Uani 1 1 d G . . . .
H6A H 0.1112 0.1102 0.6061 0.089 Uiso 1 1 d G U . . .
H6B H 0.0453 0.0613 0.6454 0.089 Uiso 1 1 d G U . . .
O7 O 0.0126(2) -0.05301(12) 0.17073(12) 0.0822(12) Uani 1 1 d DG . . . .
H7A H 0.0150 -0.0212 0.2218 0.123 Uiso 1 1 d G U . . .
H7B H 0.0439 -0.0897 0.1848 0.123 Uiso 1 1 d G U . . .
O8 O 0.2655(2) 0.26634(18) 0.79812(11) 0.0908(14) Uani 1 1 d DG . . . .
H8A H 0.3004 0.2854 0.8574 0.136 Uiso 1 1 d G U . . .
O9 O 0.41486(19) 0.45707(14) 0.24626(12) 0.0971(15) Uani 1 1 d G . . . .
H9A H 0.3705 0.3982 0.2008 0.146 Uiso 1 1 d G U . . .
H9B H 0.3994 0.4468 0.2914 0.146 Uiso 1 1 d G U . . .
O11 O 0.24145(18) 0.29023(15) 0.09872(10) 0.1111(18) Uani 1 1 d G . . . .
H11A H 0.2606 0.2745 0.0582 0.167 Uiso 1 1 d G U . . .
H11B H 0.1858 0.2324 0.0900 0.167 Uiso 1 1 d DG U . . .
O10 O 0.2369(2) 0.2006(2) -0.06269(11) 0.1038(16) Uani 1 1 d DG . . . .
H10A H 0.1631 0.1604 -0.0832 0.156 Uiso 1 1 d DG U . . .
H5B H 0.062(5) 0.070(5) 0.142(4) 0.078(18) Uiso 1 1 d . . . . .
H8B H 0.204(4) 0.217(5) 0.750(4) 0.13(3) Uiso 1 1 d D . . . .
H111 H 0.3003 0.2007 -0.0408 1.9(11) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N3 1.979(3) . ?
Fe1 N3' 1.997(3) . ?
Fe1 O1 2.028(3) . ?
Fe1 O1' 2.044(3) . ?
Fe1 O2' 2.112(3) . ?
Fe1 O2 2.119(3) . ?
P1 C36 1.792(5) . ?
P1 C24 1.797(6) . ?
P1 C18 1.799(4) . ?
P1 C30 1.806(5) . ?
O2' N2' 1.389(4) . ?
O1' N1' 1.390(4) . ?
O1 N1 1.384(4) . ?
O2 N2 1.383(4) . ?
N5' C5' 1.333(5) . ?
N5' C3' 1.339(5) . ?
N4' C4' 1.339(5) . ?
N4' C5' 1.341(5) . ?
N1 C3 1.324(5) . ?
N1 C1 1.446(5) . ?
N4 C4 1.335(5) . ?
N4 C5 1.345(5) . ?
N5 C3 1.339(5) . ?
N5 C5 1.339(5) . ?
N3' C4' 1.338(5) . ?
N3' C3' 1.350(5) . ?
N6' C5' 1.403(5) . ?
N6' C17' 1.421(5) . ?
N6' C6' 1.430(5) . ?
N3 C4 1.343(5) . ?
N3 C3 1.365(5) . ?
N1' C3' 1.318(5) . ?
N1' C1' 1.438(5) . ?
N6 C5 1.389(5) . ?
N6 C17 1.422(5) . ?
N6 C6 1.436(5) . ?
N2' C4' 1.331(5) . ?
N2' C2' 1.437(6) . ?
N2 C4 1.336(5) . ?
N2 C2 1.447(5) . ?
C6' C7' 1.386(6) . ?
C6' C11' 1.398(6) . ?
C17 C16 1.396(6) . ?
C17 C12 1.408(6) . ?
C12' C13' 1.395(6) . ?
C12' C17' 1.399(6) . ?
C12' C11' 1.444(6) . ?
C11' C10' 1.394(6) . ?
C17' C16' 1.389(6) . ?
C7' C8' 1.386(6) . ?
C7' H7' 0.9500 . ?
C6 C7 1.390(6) . ?
C6 C11 1.402(6) . ?
C12 C13 1.376(6) . ?
C12 C11 1.455(6) . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C10' C9' 1.375(6) . ?
C10' H10' 0.9500 . ?
C9' C8' 1.397(6) . ?
C9' H9' 0.9500 . ?
C11 C10 1.387(6) . ?
C8' H8' 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C18 C23 1.382(6) . ?
C18 C19 1.393(6) . ?
C16 C15 1.387(6) . ?
C16 H16 0.9500 . ?
C7 C8 1.395(6) . ?
C7 H7 0.9500 . ?
C13' C14' 1.382(7) . ?
C13' H13' 0.9500 . ?
C36 C37 1.385(7) . ?
C36 C41 1.393(7) . ?
C14' C15' 1.389(7) . ?
C14' H14' 0.9500 . ?
C23 C22 1.390(6) . ?
C23 H23 0.9500 . ?
C8 C9 1.381(7) . ?
C8 H8 0.9500 . ?
C15' C16' 1.391(7) . ?
C15' H15' 0.9500 . ?
C10 C9 1.381(7) . ?
C10 H10 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9 0.9500 . ?
C16' H16' 0.9500 . ?
C13 C14 1.390(7) . ?
C13 H13 0.9500 . ?
C30 C35 1.386(7) . ?
C30 C31 1.391(7) . ?
C25 C26 1.369(8) . ?
C25 C24 1.386(7) . ?
C25 H25 0.9500 . ?
C37 C38 1.391(7) . ?
C37 H37 0.9500 . ?
C24 C29 1.400(7) . ?
C2' H2'A 0.9800 . ?
C2' H2'B 0.9800 . ?
C2' H2'C 0.9800 . ?
C15 C14 1.385(7) . ?
C15 H15 0.9500 . ?
C21 C20 1.374(7) . ?
C21 C22 1.384(7) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C38 C39 1.392(8) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C35 C34 1.399(8) . ?
C35 H35 0.9500 . ?
C20 C19 1.371(7) . ?
C20 H20 0.9500 . ?
C39 C40 1.378(9) . ?
C39 H39 0.9500 . ?
C19 H19 0.9500 . ?
C41 C40 1.375(7) . ?
C41 H41 0.9500 . ?
C33 C32 1.366(8) . ?
C33 C34 1.374(8) . ?
C33 H33 0.9500 . ?
C31 C32 1.397(8) . ?
C31 H31 0.9500 . ?
C26 C27 1.367(8) . ?
C26 H26 0.9500 . ?
C40 H40 0.9500 . ?
C34 H34 0.9500 . ?
C29 C28 1.364(8) . ?
C29 H29 0.9500 . ?
C28 C27 1.405(8) . ?
C28 H28 0.9500 . ?
C27 H27 0.9500 . ?
C32 H32 0.9500 . ?
O3 H3A 0.8706 . ?
O3 H3B 0.8704 . ?
O4 H4A 0.8870 . ?
O4 H4B 0.8694 . ?
O5 H5A 0.8689 . ?
O5 H5B 1.01(6) . ?
O6 H6A 0.8699 . ?
O6 H6B 0.8696 . ?
O7 H7A 0.8701 . ?
O7 H7B 0.8700 . ?
O8 H8A 0.8706 . ?
O8 H8B 0.88(2) . ?
O9 H9A 0.8705 . ?
O9 H9B 0.8687 . ?
O11 H11A 0.8287 . ?
O11 H11B 0.8702 . ?
O10 H10A 0.8827 . ?
O10 H111 0.861(3) . ?

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
N3 Fe1 N3' 163.31(14) . . ?
N3 Fe1 O1 75.58(12) . . ?
N3' Fe1 O1 114.84(12) . . ?
N3 Fe1 O1' 117.91(13) . . ?
N3' Fe1 O1' 75.22(13) . . ?
O1 Fe1 O1' 96.40(11) . . ?
N3 Fe1 O2' 93.46(13) . . ?
N3' Fe1 O2' 73.66(12) . . ?
O1 Fe1 O2' 92.81(12) . . ?
O1' Fe1 O2' 148.59(11) . . ?
N3 Fe1 O2 73.49(11) . . ?
N3' Fe1 O2 96.92(12) . . ?
O1 Fe1 O2 148.23(12) . . ?
O1' Fe1 O2 91.70(11) . . ?
O2' Fe1 O2 96.09(11) . . ?
C36 P1 C24 109.7(2) . . ?
C36 P1 C18 109.1(2) . . ?
C24 P1 C18 109.4(2) . . ?
C36 P1 C30 108.7(2) . . ?
C24 P1 C30 113.4(2) . . ?
C18 P1 C30 106.4(2) . . ?
N2' O2' Fe1 114.5(2) . . ?
N1' O1' Fe1 114.1(2) . . ?
N1 O1 Fe1 114.8(2) . . ?
N2 O2 Fe1 114.4(2) . . ?
C5' N5' C3' 113.4(3) . . ?
C4' N4' C5' 112.9(3) . . ?
C3 N1 O1 117.3(3) . . ?
C3 N1 C1 126.7(3) . . ?
O1 N1 C1 116.1(3) . . ?
C4 N4 C5 113.3(3) . . ?
C3 N5 C5 113.7(3) . . ?
C4' N3' C3' 116.7(4) . . ?
C4' N3' Fe1 122.4(3) . . ?
C3' N3' Fe1 119.9(3) . . ?
C5' N6' C17' 125.8(3) . . ?
C5' N6' C6' 126.2(3) . . ?
C17' N6' C6' 107.8(3) . . ?
C4 N3 C3 115.5(3) . . ?
C4 N3 Fe1 123.7(3) . . ?
C3 N3 Fe1 120.7(3) . . ?
C3' N1' O1' 117.1(3) . . ?
C3' N1' C1' 125.9(4) . . ?
O1' N1' C1' 116.9(3) . . ?
C5 N6 C17 126.6(3) . . ?
C5 N6 C6 125.7(3) . . ?
C17 N6 C6 107.6(3) . . ?
C4' N2' O2' 116.1(3) . . ?
C4' N2' C2' 125.9(4) . . ?
O2' N2' C2' 117.0(3) . . ?
C4 N2 O2 116.4(3) . . ?
C4 N2 C2 125.5(4) . . ?
O2 N2 C2 117.0(3) . . ?
N1' C3' N5' 123.7(4) . . ?
N1' C3' N3' 112.4(4) . . ?
N5' C3' N3' 123.9(4) . . ?
N5' C5' N4' 128.6(4) . . ?
N5' C5' N6' 116.1(3) . . ?
N4' C5' N6' 115.3(4) . . ?
C7' C6' C11' 121.3(4) . . ?
C7' C6' N6' 130.8(4) . . ?
C11' C6' N6' 107.9(4) . . ?
N1 C3 N5 124.4(3) . . ?
N1 C3 N3 111.4(3) . . ?
N5 C3 N3 124.2(3) . . ?
C16 C17 C12 119.7(4) . . ?
C16 C17 N6 131.3(4) . . ?
C12 C17 N6 109.0(3) . . ?
N2' C4' N3' 112.9(4) . . ?
N2' C4' N4' 122.6(4) . . ?
N3' C4' N4' 124.5(4) . . ?
C13' C12' C17' 121.0(4) . . ?
C13' C12' C11' 131.3(4) . . ?
C17' C12' C11' 107.6(4) . . ?
C10' C11' C6' 120.5(4) . . ?
C10' C11' C12' 131.3(4) . . ?
C6' C11' C12' 108.2(4) . . ?
N4 C4 N2 122.7(3) . . ?
N4 C4 N3 125.3(3) . . ?
N2 C4 N3 112.0(3) . . ?
C16' C17' C12' 120.2(4) . . ?
C16' C17' N6' 131.2(4) . . ?
C12' C17' N6' 108.5(4) . . ?
N5 C5 N4 127.9(4) . . ?
N5 C5 N6 117.0(3) . . ?
N4 C5 N6 115.1(3) . . ?
C8' C7' C6' 117.1(4) . . ?
C8' C7' H7' 121.4 . . ?
C6' C7' H7' 121.4 . . ?
C7 C6 C11 120.9(4) . . ?
C7 C6 N6 131.0(4) . . ?
C11 C6 N6 108.1(3) . . ?
C13 C12 C17 121.6(4) . . ?
C13 C12 C11 131.3(4) . . ?
C17 C12 C11 107.1(4) . . ?
N1' C1' H1'A 109.5 . . ?
N1' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
N1' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C9' C10' C11' 118.9(4) . . ?
C9' C10' H10' 120.6 . . ?
C11' C10' H10' 120.6 . . ?
C10' C9' C8' 119.8(4) . . ?
C10' C9' H9' 120.1 . . ?
C8' C9' H9' 120.1 . . ?
C10 C11 C6 120.8(4) . . ?
C10 C11 C12 131.0(4) . . ?
C6 C11 C12 108.2(4) . . ?
C7' C8' C9' 122.4(4) . . ?
C7' C8' H8' 118.8 . . ?
C9' C8' H8' 118.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C18 C19 119.8(4) . . ?
C23 C18 P1 120.5(3) . . ?
C19 C18 P1 119.6(4) . . ?
C15 C16 C17 117.6(4) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
C14' C13' C12' 118.8(4) . . ?
C14' C13' H13' 120.6 . . ?
C12' C13' H13' 120.6 . . ?
C37 C36 C41 120.6(5) . . ?
C37 C36 P1 118.6(4) . . ?
C41 C36 P1 120.6(4) . . ?
C13' C14' C15' 119.9(4) . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' H14' 120.1 . . ?
C18 C23 C22 119.5(4) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C9 C8 C7 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C14' C15' C16' 122.1(5) . . ?
C14' C15' H15' 119.0 . . ?
C16' C15' H15' 119.0 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C17' C16' C15' 118.0(4) . . ?
C17' C16' H16' 121.0 . . ?
C15' C16' H16' 121.0 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C35 C30 C31 120.0(5) . . ?
C35 C30 P1 121.1(4) . . ?
C31 C30 P1 118.8(4) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C25 C24 C29 118.6(5) . . ?
C25 C24 P1 121.3(4) . . ?
C29 C24 P1 120.1(4) . . ?
N2' C2' H2'A 109.5 . . ?
N2' C2' H2'B 109.5 . . ?
H2'A C2' H2'B 109.5 . . ?
N2' C2' H2'C 109.5 . . ?
H2'A C2' H2'C 109.5 . . ?
H2'B C2' H2'C 109.5 . . ?
C14 C15 C16 122.8(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C37 C38 C39 118.4(5) . . ?
C37 C38 H38 120.8 . . ?
C39 C38 H38 120.8 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C40 C39 C38 121.5(5) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C40 C41 C36 119.5(5) . . ?
C40 C41 H41 120.3 . . ?
C36 C41 H41 120.3 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C30 C31 C32 119.6(5) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C33 C34 C35 120.8(5) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C28 C29 C24 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C24 C29 H29 119.8 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C33 C32 C31 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
H3A O3 H3B 109.4 . . ?
H4A O4 H4B 92.6 . . ?
H5A O5 H5B 107.8 . . ?
H6A O6 H6B 104.5 . . ?
H7A O7 H7B 104.5 . . ?
H8A O8 H8B 142.0 . . ?
H9A O9 H9B 104.5 . . ?
H11A O11 H11B 103.4 . . ?
H10A O10 H111 141.1 . . ?

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
Fe1 O1 N1 C3 5.2(4) . . . . ?
Fe1 O1 N1 C1 -174.4(3) . . . . ?
Fe1 O1' N1' C3' 8.3(4) . . . . ?
Fe1 O1' N1' C1' -168.6(2) . . . . ?
Fe1 O2' N2' C4' 0.5(4) . . . . ?
Fe1 O2' N2' C2' 169.6(3) . . . . ?
Fe1 O2 N2 C4 -1.1(4) . . . . ?
Fe1 O2 N2 C2 -169.5(3) . . . . ?
O1' N1' C3' N5' 179.9(3) . . . . ?
C1' N1' C3' N5' -3.5(6) . . . . ?
O1' N1' C3' N3' -0.2(4) . . . . ?
C1' N1' C3' N3' 176.4(3) . . . . ?
C5' N5' C3' N1' -179.9(3) . . . . ?
C5' N5' C3' N3' 0.2(5) . . . . ?
C4' N3' C3' N1' -177.7(3) . . . . ?
Fe1 N3' C3' N1' -8.7(4) . . . . ?
C4' N3' C3' N5' 2.2(5) . . . . ?
Fe1 N3' C3' N5' 171.2(3) . . . . ?
C3' N5' C5' N4' -0.9(5) . . . . ?
C3' N5' C5' N6' 179.6(3) . . . . ?
C4' N4' C5' N5' -0.8(5) . . . . ?
C4' N4' C5' N6' 178.7(3) . . . . ?
C17' N6' C5' N5' -173.8(3) . . . . ?
C6' N6' C5' N5' 10.8(5) . . . . ?
C17' N6' C5' N4' 6.7(5) . . . . ?
C6' N6' C5' N4' -168.7(3) . . . . ?
C5' N6' C6' C7' -6.8(6) . . . . ?
C17' N6' C6' C7' 177.1(4) . . . . ?
C5' N6' C6' C11' 174.0(3) . . . . ?
C17' N6' C6' C11' -2.2(4) . . . . ?
O1 N1 C3 N5 176.9(4) . . . . ?
C1 N1 C3 N5 -3.6(7) . . . . ?
O1 N1 C3 N3 -2.4(5) . . . . ?
C1 N1 C3 N3 177.1(4) . . . . ?
C5 N5 C3 N1 -177.7(4) . . . . ?
C5 N5 C3 N3 1.6(6) . . . . ?
C4 N3 C3 N1 175.6(3) . . . . ?
Fe1 N3 C3 N1 -1.5(5) . . . . ?
C4 N3 C3 N5 -3.8(6) . . . . ?
Fe1 N3 C3 N5 179.1(3) . . . . ?
C5 N6 C17 C16 2.1(7) . . . . ?
C6 N6 C17 C16 180.0(5) . . . . ?
C5 N6 C17 C12 -177.0(4) . . . . ?
C6 N6 C17 C12 0.9(5) . . . . ?
O2' N2' C4' N3' -4.9(5) . . . . ?
C2' N2' C4' N3' -173.0(4) . . . . ?
O2' N2' C4' N4' 175.9(3) . . . . ?
C2' N2' C4' N4' 7.9(6) . . . . ?
C3' N3' C4' N2' 176.6(3) . . . . ?
Fe1 N3' C4' N2' 7.8(4) . . . . ?
C3' N3' C4' N4' -4.3(5) . . . . ?
Fe1 N3' C4' N4' -173.0(3) . . . . ?
C5' N4' C4' N2' -177.4(3) . . . . ?
C5' N4' C4' N3' 3.5(5) . . . . ?
C7' C6' C11' C10' 0.6(6) . . . . ?
N6' C6' C11' C10' 179.9(3) . . . . ?
C7' C6' C11' C12' -177.9(3) . . . . ?
N6' C6' C11' C12' 1.4(4) . . . . ?
C13' C12' C11' C10' -1.7(7) . . . . ?
C17' C12' C11' C10' -178.4(4) . . . . ?
C13' C12' C11' C6' 176.5(4) . . . . ?
C17' C12' C11' C6' -0.2(4) . . . . ?
C5 N4 C4 N2 178.1(4) . . . . ?
C5 N4 C4 N3 -3.0(6) . . . . ?
O2 N2 C4 N4 179.4(4) . . . . ?
C2 N2 C4 N4 -13.3(7) . . . . ?
O2 N2 C4 N3 0.4(5) . . . . ?
C2 N2 C4 N3 167.7(4) . . . . ?
C3 N3 C4 N4 4.6(6) . . . . ?
Fe1 N3 C4 N4 -178.4(3) . . . . ?
C3 N3 C4 N2 -176.4(4) . . . . ?
Fe1 N3 C4 N2 0.6(5) . . . . ?
C13' C12' C17' C16' -2.1(6) . . . . ?
C11' C12' C17' C16' 175.0(4) . . . . ?
C13' C12' C17' N6' -178.3(3) . . . . ?
C11' C12' C17' N6' -1.2(4) . . . . ?
C5' N6' C17' C16' 10.3(6) . . . . ?
C6' N6' C17' C16' -173.5(4) . . . . ?
C5' N6' C17' C12' -174.1(3) . . . . ?
C6' N6' C17' C12' 2.1(4) . . . . ?
C3 N5 C5 N4 0.2(6) . . . . ?
C3 N5 C5 N6 -178.9(3) . . . . ?
C4 N4 C5 N5 0.4(6) . . . . ?
C4 N4 C5 N6 179.6(4) . . . . ?
C17 N6 C5 N5 177.6(4) . . . . ?
C6 N6 C5 N5 0.1(6) . . . . ?
C17 N6 C5 N4 -1.7(6) . . . . ?
C6 N6 C5 N4 -179.2(4) . . . . ?
C11' C6' C7' C8' -0.2(5) . . . . ?
N6' C6' C7' C8' -179.4(4) . . . . ?
C5 N6 C6 C7 -4.2(7) . . . . ?
C17 N6 C6 C7 177.9(4) . . . . ?
C5 N6 C6 C11 177.5(4) . . . . ?
C17 N6 C6 C11 -0.4(5) . . . . ?
C16 C17 C12 C13 -0.9(7) . . . . ?
N6 C17 C12 C13 178.3(4) . . . . ?
C16 C17 C12 C11 179.7(4) . . . . ?
N6 C17 C12 C11 -1.1(5) . . . . ?
C6' C11' C10' C9' -0.8(6) . . . . ?
C12' C11' C10' C9' 177.3(4) . . . . ?
C11' C10' C9' C8' 0.7(6) . . . . ?
C7 C6 C11 C10 0.5(7) . . . . ?
N6 C6 C11 C10 179.0(4) . . . . ?
C7 C6 C11 C12 -178.8(4) . . . . ?
N6 C6 C11 C12 -0.3(5) . . . . ?
C13 C12 C11 C10 2.4(9) . . . . ?
C17 C12 C11 C10 -178.4(5) . . . . ?
C13 C12 C11 C6 -178.4(5) . . . . ?
C17 C12 C11 C6 0.8(5) . . . . ?
C6' C7' C8' C9' 0.2(6) . . . . ?
C10' C9' C8' C7' -0.4(6) . . . . ?
C36 P1 C18 C23 -0.6(5) . . . . ?
C24 P1 C18 C23 119.5(4) . . . . ?
C30 P1 C18 C23 -117.7(4) . . . . ?
C36 P1 C18 C19 176.1(4) . . . . ?
C24 P1 C18 C19 -63.9(5) . . . . ?
C30 P1 C18 C19 59.0(5) . . . . ?
C12 C17 C16 C15 1.3(7) . . . . ?
N6 C17 C16 C15 -177.7(4) . . . . ?
C11 C6 C7 C8 -0.7(7) . . . . ?
N6 C6 C7 C8 -178.9(4) . . . . ?
C17' C12' C13' C14' 0.6(6) . . . . ?
C11' C12' C13' C14' -175.7(4) . . . . ?
C24 P1 C36 C37 162.2(3) . . . . ?
C18 P1 C36 C37 -78.0(4) . . . . ?
C30 P1 C36 C37 37.7(4) . . . . ?
C24 P1 C36 C41 -24.0(4) . . . . ?
C18 P1 C36 C41 95.8(4) . . . . ?
C30 P1 C36 C41 -148.5(4) . . . . ?
C12' C13' C14' C15' 1.3(6) . . . . ?
C19 C18 C23 C22 -0.1(7) . . . . ?
P1 C18 C23 C22 176.5(4) . . . . ?
C6 C7 C8 C9 0.6(7) . . . . ?
C13' C14' C15' C16' -1.9(7) . . . . ?
C6 C11 C10 C9 0.0(7) . . . . ?
C12 C11 C10 C9 179.1(5) . . . . ?
C11 C10 C9 C8 -0.2(7) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C12' C17' C16' C15' 1.6(6) . . . . ?
N6' C17' C16' C15' 176.7(4) . . . . ?
C14' C15' C16' C17' 0.4(7) . . . . ?
C17 C12 C13 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 179.0(5) . . . . ?
C36 P1 C30 C35 85.0(4) . . . . ?
C24 P1 C30 C35 -37.4(5) . . . . ?
C18 P1 C30 C35 -157.6(4) . . . . ?
C36 P1 C30 C31 -90.5(4) . . . . ?
C24 P1 C30 C31 147.1(4) . . . . ?
C18 P1 C30 C31 26.9(5) . . . . ?
C41 C36 C37 C38 -1.7(7) . . . . ?
P1 C36 C37 C38 172.1(3) . . . . ?
C26 C25 C24 C29 0.9(8) . . . . ?
C26 C25 C24 P1 -178.4(4) . . . . ?
C36 P1 C24 C25 123.1(4) . . . . ?
C18 P1 C24 C25 3.4(5) . . . . ?
C30 P1 C24 C25 -115.2(4) . . . . ?
C36 P1 C24 C29 -56.1(5) . . . . ?
C18 P1 C24 C29 -175.8(4) . . . . ?
C30 P1 C24 C29 65.6(5) . . . . ?
C17 C16 C15 C14 -0.7(8) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C18 C23 C22 C21 1.5(8) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C16 C15 C14 C13 -0.3(8) . . . . ?
C12 C13 C14 C15 0.7(7) . . . . ?
C31 C30 C35 C34 -0.3(8) . . . . ?
P1 C30 C35 C34 -175.7(4) . . . . ?
C22 C21 C20 C19 -0.3(9) . . . . ?
C37 C38 C39 C40 0.5(7) . . . . ?
C21 C20 C19 C18 1.7(9) . . . . ?
C23 C18 C19 C20 -1.5(8) . . . . ?
P1 C18 C19 C20 -178.2(4) . . . . ?
C37 C36 C41 C40 0.1(7) . . . . ?
P1 C36 C41 C40 -173.6(4) . . . . ?
C35 C30 C31 C32 0.8(8) . . . . ?
P1 C30 C31 C32 176.3(4) . . . . ?
C24 C25 C26 C27 -1.8(8) . . . . ?
C36 C41 C40 C39 1.8(7) . . . . ?
C38 C39 C40 C41 -2.1(7) . . . . ?
C32 C33 C34 C35 0.1(8) . . . . ?
C30 C35 C34 C33 -0.2(8) . . . . ?
C25 C24 C29 C28 0.3(9) . . . . ?
P1 C24 C29 C28 179.5(5) . . . . ?
C24 C29 C28 C27 -0.6(10) . . . . ?
C25 C26 C27 C28 1.5(9) . . . . ?
C29 C28 C27 C26 -0.3(10) . . . . ?
C34 C33 C32 C31 0.4(9) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_4-v-cbht_cif
_database_code_depnum_ccdc_archive 'CCDC 2360882'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H20 N6 Na O7 V'
_chemical_formula_sum            'C17 H20 N6 Na O7 V'
_chemical_formula_weight         494.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Na Na 0.1353 0.1239 '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'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.03000(10)
_cell_length_b                   10.52220(10)
_cell_length_c                   14.68810(10)
_cell_angle_alpha                79.5520(10)
_cell_angle_beta                 81.2120(10)
_cell_angle_gamma                71.4500(10)
_cell_volume                     1007.69(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29184
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.2670
_cell_measurement_theta_min      3.0720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'intense orange'
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.718
_diffrn_reflns_theta_min         3.075
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4000
_reflns_number_total             4044
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.091
_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)+(0.0468P)²+0.4451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B,O5,H5A), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C16(H16), C15(H15), C13(H13), C10(H10), C9(H9), C8(H8)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.74983(4) 0.73374(2) 0.10880(2) 0.02024(9) Uani 1 1 d . . . . .
O3 O 0.57306(16) 0.88123(11) 0.18137(7) 0.0235(2) Uani 1 1 d . . . . .
O6 O 0.21432(17) 0.98406(12) 0.09248(6) 0.0295(3) Uani 1 1 d G . . . .
H6A H 0.319967 0.963126 0.122580 0.044 Uiso 1 1 d G U . . .
H6B H 0.221778 1.054987 0.052810 0.044 Uiso 1 1 d G U . . .
O5 O 0.20962(18) 0.91943(12) -0.14003(6) 0.0268(2) Uani 1 1 d G . . . .
H5A H 0.080471 0.960062 -0.134422 0.040 Uiso 1 1 d G U . . .
O4 O 0.90464(19) 0.54147(11) 0.10776(7) 0.0281(3) Uani 1 1 d . . . . .
O7 O 0.2914(2) 0.57345(13) 0.00314(9) 0.0378(3) Uani 1 1 d G . . . .
H7A H 0.269270 0.534397 -0.039913 0.057 Uiso 1 1 d G U . . .
H7B H 0.216244 0.551038 0.052276 0.057 Uiso 1 1 d G U . . .
N3 N 0.74766(18) 0.65063(12) 0.24136(9) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.54495(19) 0.84715(13) 0.27806(9) 0.0225(3) Uani 1 1 d . . . . .
O1 O 0.91830(19) 0.80762(12) 0.05851(10) 0.0384(3) Uani 1 1 d . . . . .
N6 N 0.75811(19) 0.48253(12) 0.50962(9) 0.0197(3) Uani 1 1 d . . . . .
O2 O 0.59200(19) 0.74763(15) 0.03428(9) 0.0431(3) Uani 1 1 d . . . . .
N4 N 0.63949(18) 0.67024(12) 0.40084(9) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.86244(19) 0.45945(12) 0.35471(9) 0.0200(3) Uani 1 1 d . . . . .
N2 N 0.9447(2) 0.46076(13) 0.19317(9) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.6436(2) 0.72124(15) 0.31083(10) 0.0191(3) Uani 1 1 d . . . . .
C11 C 0.7050(2) 0.45642(15) 0.66894(11) 0.0209(3) Uani 1 1 d . . . . .
C5 C 0.7536(2) 0.54028(15) 0.41681(10) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.8524(2) 0.52004(15) 0.26666(11) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.6571(2) 0.54871(15) 0.58794(10) 0.0203(3) Uani 1 1 d . . . . .
C17 C 0.8682(2) 0.34741(15) 0.54377(10) 0.0198(3) Uani 1 1 d . . . . .
C12 C 0.8374(2) 0.33076(15) 0.64128(10) 0.0206(3) Uani 1 1 d . . . . .
C14 C 1.0492(2) 0.10111(16) 0.64786(12) 0.0266(3) Uani 1 1 d . . . . .
H14 H 1.111882 0.016265 0.682422 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5281(2) 0.67954(16) 0.59356(11) 0.0249(3) Uani 1 1 d . . . . .
H7 H 0.494847 0.742923 0.539160 0.030 Uiso 1 1 calc R U . . .
C16 C 0.9897(2) 0.24071(16) 0.49717(11) 0.0251(3) Uani 1 1 d . . . . .
H16 H 1.010892 0.251026 0.431140 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0789(2) 0.11855(16) 0.55101(12) 0.0272(3) Uani 1 1 d . . . . .
H15 H 1.162662 0.044754 0.520680 0.033 Uiso 1 1 calc R U . . .
C13 C 0.9283(2) 0.20732(16) 0.69399(11) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.907809 0.196380 0.760040 0.029 Uiso 1 1 calc R U . . .
C10 C 0.6264(2) 0.49364(17) 0.75680(11) 0.0262(3) Uani 1 1 d . . . . .
H10 H 0.660367 0.431108 0.811510 0.031 Uiso 1 1 calc R U . . .
C2 C 1.0541(3) 0.32008(16) 0.18966(12) 0.0277(3) Uani 1 1 d . . . . .
H2A H 0.969935 0.276120 0.167299 0.042 Uiso 1 1 calc R U . . .
H2B H 1.088930 0.275400 0.252071 0.042 Uiso 1 1 calc R U . . .
H2C H 1.177788 0.313045 0.147222 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4985(3) 0.62280(18) 0.76276(12) 0.0286(3) Uani 1 1 d . . . . .
H9 H 0.443465 0.649886 0.821905 0.034 Uiso 1 1 calc R U . . .
C1 C 0.4280(2) 0.95417(16) 0.33029(12) 0.0269(3) Uani 1 1 d . . . . .
H1A H 0.491298 1.027006 0.318551 0.040 Uiso 1 1 calc R U . . .
H1B H 0.421853 0.918921 0.396823 0.040 Uiso 1 1 calc R U . . .
H1C H 0.291175 0.989596 0.311112 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4501(2) 0.71362(17) 0.68173(12) 0.0275(3) Uani 1 1 d . . . . .
H8 H 0.360754 0.801829 0.687039 0.033 Uiso 1 1 calc R U . . .
Na1 Na 0.25711(9) 0.79836(6) 0.00733(4) 0.02422(14) Uani 1 1 d . . . . .
H5B H 0.266(4) 0.978(3) -0.1530(17) 0.043(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 2.0142(11) . ?
V1 O4 1.9705(11) . ?
V1 N3 1.9844(13) . ?
V1 O1 1.6318(12) . ?
V1 O2 1.6311(13) . ?
O3 N1 1.3997(16) . ?
O6 H6A 0.8698 . ?
O6 H6B 0.8701 . ?
O6 Na1 2.4229(12) . ?
O5 H5A 0.8700 . ?
O5 Na1 2.3171(11) . ?
O5 H5B 0.82(3) . ?
O4 N2 1.3942(16) . ?
O7 H7A 0.8704 . ?
O7 H7B 0.8698 . ?
O7 Na1 2.3126(14) . ?
N3 C3 1.3526(19) . ?
N3 C4 1.3501(19) . ?
N1 C3 1.3243(19) . ?
N1 C1 1.4367(19) . ?
O1 Na1 2.3621(13) 1_655 ?
N6 C5 1.3889(19) . ?
N6 C6 1.4278(19) . ?
N6 C17 1.4254(18) . ?
O2 Na1 2.3223(14) . ?
N4 C3 1.333(2) . ?
N4 C5 1.3459(19) . ?
N5 C5 1.3398(19) . ?
N5 C4 1.3358(19) . ?
N2 C4 1.322(2) . ?
N2 C2 1.4410(19) . ?
C11 C6 1.403(2) . ?
C11 C12 1.441(2) . ?
C11 C10 1.397(2) . ?
C6 C7 1.396(2) . ?
C17 C12 1.403(2) . ?
C17 C16 1.396(2) . ?
C12 C13 1.398(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(2) . ?
C14 C13 1.387(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(2) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.380(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C8 1.396(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 0.9500 . ?
Na1 H5A 2.6330 . ?
Na1 H7B 2.6618 . ?

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
O4 V1 O3 148.57(5) . . ?
O4 V1 N3 74.55(5) . . ?
N3 V1 O3 74.29(5) . . ?
O1 V1 O3 98.74(5) . . ?
O1 V1 O4 101.16(6) . . ?
O1 V1 N3 122.16(7) . . ?
O2 V1 O3 97.33(6) . . ?
O2 V1 O4 98.95(6) . . ?
O2 V1 N3 128.99(7) . . ?
O2 V1 O1 108.80(8) . . ?
N1 O3 V1 116.90(8) . . ?
H6A O6 H6B 104.5 . . ?
Na1 O6 H6A 106.8 . . ?
Na1 O6 H6B 108.7 . . ?
H5A O5 H5B 107.1 . . ?
Na1 O5 H5A 101.5 . . ?
Na1 O5 H5B 113.5(17) . . ?
N2 O4 V1 117.77(9) . . ?
H7A O7 H7B 104.5 . . ?
Na1 O7 H7A 130.7 . . ?
Na1 O7 H7B 104.1 . . ?
C3 N3 V1 122.16(10) . . ?
C4 N3 V1 121.24(10) . . ?
C4 N3 C3 116.60(13) . . ?
O3 N1 C1 116.89(12) . . ?
C3 N1 O3 115.21(12) . . ?
C3 N1 C1 127.68(13) . . ?
V1 O1 Na1 150.51(7) . 1_655 ?
C5 N6 C6 126.15(12) . . ?
C5 N6 C17 126.06(13) . . ?
C17 N6 C6 107.78(12) . . ?
V1 O2 Na1 146.82(8) . . ?
C3 N4 C5 113.20(12) . . ?
C4 N5 C5 113.38(13) . . ?
O4 N2 C2 116.14(12) . . ?
C4 N2 O4 114.70(12) . . ?
C4 N2 C2 128.41(13) . . ?
N1 C3 N3 111.42(13) . . ?
N1 C3 N4 124.29(14) . . ?
N4 C3 N3 124.29(13) . . ?
C6 C11 C12 107.85(13) . . ?
C10 C11 C6 120.85(14) . . ?
C10 C11 C12 131.30(15) . . ?
N4 C5 N6 115.73(13) . . ?
N5 C5 N6 115.93(13) . . ?
N5 C5 N4 128.34(14) . . ?
N5 C4 N3 124.16(14) . . ?
N2 C4 N3 111.24(13) . . ?
N2 C4 N5 124.60(14) . . ?
C11 C6 N6 108.19(13) . . ?
C7 C6 N6 131.28(14) . . ?
C7 C6 C11 120.53(14) . . ?
C12 C17 N6 108.14(13) . . ?
C16 C17 N6 131.18(14) . . ?
C16 C17 C12 120.69(14) . . ?
C17 C12 C11 108.04(13) . . ?
C13 C12 C11 131.14(14) . . ?
C13 C12 C17 120.81(14) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.17(14) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.52(15) . . ?
C8 C7 H7 121.2 . . ?
C17 C16 H16 121.2 . . ?
C15 C16 C17 117.58(15) . . ?
C15 C16 H16 121.2 . . ?
C14 C15 C16 122.13(15) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.62(15) . . ?
C14 C13 H13 120.7 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 C11 118.86(15) . . ?
C9 C10 H10 120.6 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.90(15) . . ?
C8 C9 H9 120.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C8 C9 122.33(15) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
O6 Na1 H5A 93.0 . . ?
O6 Na1 H7B 134.8 . . ?
O5 Na1 O6 99.1 . . ?
O5 Na1 H5A 18.9 . . ?
O5 Na1 H7B 121.8 . . ?
O5 Na1 O1 98.39(5) . 1_455 ?
O5 Na1 O2 109.65(5) . . ?
H5A Na1 H7B 119.2 . . ?
O7 Na1 O6 151.1 . . ?
O7 Na1 O5 109.3 . . ?
O7 Na1 H5A 112.4 . . ?
O7 Na1 H7B 18.5 . . ?
O7 Na1 O1 82.89(5) . 1_455 ?
O7 Na1 O2 91.91(6) . . ?
O1 Na1 O6 88.44(5) 1_455 . ?
O1 Na1 H5A 80.4 1_455 . ?
O1 Na1 H7B 68.8 1_455 . ?
O2 Na1 O6 82.76(5) . . ?
O2 Na1 H5A 126.9 . . ?
O2 Na1 H7B 98.9 . . ?
O2 Na1 O1 151.57(6) . 1_455 ?

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
V1 O3 N1 C3 1.69(16) . . . . ?
V1 O3 N1 C1 176.67(10) . . . . ?
V1 O4 N2 C4 7.65(17) . . . . ?
V1 O4 N2 C2 178.58(11) . . . . ?
V1 N3 C3 N1 1.29(17) . . . . ?
V1 N3 C3 N4 -179.20(11) . . . . ?
V1 N3 C4 N5 177.71(11) . . . . ?
V1 N3 C4 N2 -1.67(17) . . . . ?
O3 V1 O1 Na1 139.80(17) . . . 1_655 ?
O3 V1 O2 Na1 -32.49(17) . . . . ?
O3 N1 C3 N3 -1.82(18) . . . . ?
O3 N1 C3 N4 178.66(12) . . . . ?
O4 V1 O1 Na1 -15.75(19) . . . 1_655 ?
O4 V1 O2 Na1 120.53(16) . . . . ?
O4 N2 C4 N3 -3.70(18) . . . . ?
O4 N2 C4 N5 176.92(13) . . . . ?
N3 V1 O1 Na1 62.91(19) . . . 1_655 ?
N3 V1 O2 Na1 43.2(2) . . . . ?
O1 V1 O2 Na1 -134.37(16) . . . . ?
N6 C6 C7 C8 178.97(15) . . . . ?
N6 C17 C12 C11 0.48(16) . . . . ?
N6 C17 C12 C13 -179.81(13) . . . . ?
N6 C17 C16 C15 179.87(15) . . . . ?
O2 V1 O1 Na1 -119.32(17) . . . 1_655 ?
C3 N3 C4 N5 -1.8(2) . . . . ?
C3 N3 C4 N2 178.85(12) . . . . ?
C3 N4 C5 N6 178.84(12) . . . . ?
C3 N4 C5 N5 -1.5(2) . . . . ?
C11 C6 C7 C8 -0.1(2) . . . . ?
C11 C12 C13 C14 179.33(15) . . . . ?
C11 C10 C9 C8 -0.1(2) . . . . ?
C5 N6 C6 C11 -178.34(13) . . . . ?
C5 N6 C6 C7 2.5(3) . . . . ?
C5 N6 C17 C12 178.18(13) . . . . ?
C5 N6 C17 C16 -2.0(3) . . . . ?
C5 N4 C3 N3 1.2(2) . . . . ?
C5 N4 C3 N1 -179.36(14) . . . . ?
C5 N5 C4 N3 1.5(2) . . . . ?
C5 N5 C4 N2 -179.18(14) . . . . ?
C4 N3 C3 N1 -179.23(12) . . . . ?
C4 N3 C3 N4 0.3(2) . . . . ?
C4 N5 C5 N6 179.88(12) . . . . ?
C4 N5 C5 N4 0.2(2) . . . . ?
C6 N6 C5 N4 -1.2(2) . . . . ?
C6 N6 C5 N5 179.07(13) . . . . ?
C6 N6 C17 C12 -0.53(16) . . . . ?
C6 N6 C17 C16 179.33(15) . . . . ?
C6 C11 C12 C17 -0.26(16) . . . . ?
C6 C11 C12 C13 -179.92(15) . . . . ?
C6 C11 C10 C9 0.7(2) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C17 N6 C5 N4 -179.70(13) . . . . ?
C17 N6 C5 N5 0.6(2) . . . . ?
C17 N6 C6 C11 0.37(16) . . . . ?
C17 N6 C6 C7 -178.81(15) . . . . ?
C17 C12 C13 C14 -0.3(2) . . . . ?
C17 C16 C15 C14 0.3(2) . . . . ?
C12 C11 C6 N6 -0.07(16) . . . . ?
C12 C11 C6 C7 179.21(14) . . . . ?
C12 C11 C10 C9 -179.06(15) . . . . ?
C12 C17 C16 C15 -0.3(2) . . . . ?
C16 C17 C12 C11 -179.40(14) . . . . ?
C16 C17 C12 C13 0.3(2) . . . . ?
C15 C14 C13 C12 0.3(2) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C10 C11 C6 N6 -179.86(13) . . . . ?
C10 C11 C6 C7 -0.6(2) . . . . ?
C10 C11 C12 C17 179.50(16) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C10 C9 C8 C7 -0.7(3) . . . . ?
C2 N2 C4 N3 -173.29(14) . . . . ?
C2 N2 C4 N5 7.3(3) . . . . ?
C1 N1 C3 N3 -176.16(14) . . . . ?
C1 N1 C3 N4 4.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4cbht3u
_database_code_depnum_ccdc_archive 'CCDC 2360879'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C68 H56 N24 O14 U3, 2(C24 H20 P), 2(C2.998 H6.998 N O)'
_chemical_formula_sum            'C122 H110 N26 O16 P2 U3'
_chemical_formula_weight         2972.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C122 H112 N26 O16 P2 U3'
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'
P P 0.2955 0.4335 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5096(2)
_cell_length_b                   13.6013(2)
_cell_length_c                   17.1971(2)
_cell_angle_alpha                99.7750(10)
_cell_angle_beta                 103.0330(10)
_cell_angle_gamma                106.2090(10)
_cell_volume                     2863.23(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24811
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      76.3600
_cell_measurement_theta_min      2.7060
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.429
_exptl_absorpt_coefficient_mu    12.719
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1458
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 3 0.0314
-5 -3 -4 0.0322
-2 8 -5 0.0162
5 2 5 0.0307
8 -6 -2 0.0367
-8 3 5 0.0140
7 1 -8 0.0257
7 1 2 0.0255
-6 -3 -1 0.0266
6 -6 6 0.0292
6 -5 -7 0.0298
-1 -1 11 0.0242
-9 1 3 0.0154
0 -8 7 0.0294

_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
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
0.0409 -8.4857 2.9988 0.1039 0.4543 0.8848
-4.8248 -3.1009 -4.0267 0.2314 0.9719 0.0435
-2.0711 8.4024 -5.1186 -0.0217 -0.1118 -0.9935
5.2798 1.5264 5.0567 -0.2300 -0.9621 0.1466
7.8879 -5.8647 -1.9002 -0.7861 -0.0661 0.6146
-8.3444 2.9753 5.3370 0.9691 0.0790 -0.2336
6.8638 1.2815 -8.1975 -0.9545 -0.0781 -0.2878
7.0359 1.0825 2.0114 -0.5184 -0.8482 0.1085
-6.3152 -3.1799 -0.5448 0.5145 0.8442 0.1503
5.6035 -6.1638 5.6126 -0.2564 -0.4118 0.8745
6.0631 -4.6500 -7.4723 -0.8706 0.4148 0.2646
-1.1758 -0.5054 10.9908 0.5867 -0.6878 0.4274
-8.6316 0.9556 2.6010 0.8670 0.4735 -0.1553
-0.0724 -7.8183 6.5337 0.2721 0.1433 0.9516

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.255
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(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 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  27.00   0.50    0.38    --  -46.44  92.00 176.00  186
  2  ω    -23.00  71.00   0.50    0.38    --   46.44 -92.00  63.00  188
  3  ω    -79.00 -53.00   0.50    1.52    -- -106.00  92.00 176.00   52
  4  ω   -125.00 -80.00   0.50    1.52    -- -106.00 -92.00  63.00   90
  5  ω     36.00 101.00   0.50    1.52    --  107.98 -92.00  63.00  130
  6  ω     98.00 148.00   0.50    1.52    --  107.98  92.00 176.00  100
  7  ω    -74.00 -37.00   0.50    0.38    --  -46.44 -38.00  30.00   74
  8  ω   -105.00 -78.00   0.50    0.38    --  -46.44 -38.00  30.00   54
  9  ω     14.00  69.00   0.50    0.38    --   46.44-125.00  60.00  110
 10  ω     34.00 107.00   0.50    0.38    --   46.44  77.00-120.00  146
 11  ω     -8.00  30.00   0.50    0.38    --   46.44 -19.00-120.00   76
 12  ω    -23.00  60.00   0.50    0.38    --   46.44 -57.00 120.00  166
 13  ω    -29.00   4.00   0.50    0.38    --   46.44 -19.00-180.00   66
 14  ω    -71.00 -39.00   0.50    1.52    -- -106.00  61.00 120.00   64
 15  ω    -67.00 -34.00   0.50    1.52    -- -106.00  61.00   0.00   66
 16  ω   -132.00 -34.00   0.50    1.52    -- -106.00 154.00  67.67  196
 17  ω   -129.00 -50.00   0.50    1.52    -- -106.00 150.00 115.58  158
 18  ω   -170.00 -91.00   0.50    1.52    -- -106.00 -30.00  90.00  158
 19  ω    -71.00 -33.00   0.50    1.52    -- -106.00  61.00  30.00   76
 20  ω    -83.00 -57.00   0.50    1.52    -- -106.00 148.00-134.30   52
 21  ω   -175.00 -92.00   0.50    1.52    -- -106.00 -45.00   0.00  166
 22  ω   -103.00 -41.00   0.50    1.52    -- -106.00 125.00-180.00  124
 23  ω   -176.00 -91.00   0.50    1.52    -- -106.00 -61.00 150.00  170
 24  ω   -170.00-142.00   0.50    1.52    -- -106.00 -95.00-150.00   56
 25  ω   -125.00 -83.00   0.50    1.52    -- -106.00 -95.00-150.00   84
 26  ω   -128.00-103.00   0.50    1.52    -- -106.00 148.00-134.30   50
 27  ω   -107.00 -71.00   0.50    1.52    -- -106.00 108.00  41.73   72
 28  ω     39.00 105.00   0.50    1.52    --  107.98 -95.00 -60.00  132
 29  ω     59.00  84.00   0.50    1.52    --  107.98 -77.00 150.00   50
 30  ω    144.00 177.00   0.50    1.52    --  107.98  30.00-150.00   66
 31  ω     93.00 130.00   0.50    1.52    --  107.98  30.00-150.00   74
 32  ω     43.00 111.00   0.50    1.52    --  107.98-125.00 -60.00  136
 33  ω     42.00  70.00   0.50    1.52    --  107.98 -61.00-150.00   56
 34  ω     80.00 105.00   0.50    1.52    --  107.98 -95.00 -30.00   50
 35  ω     70.00  96.00   0.50    1.52    --  107.98 -77.00  60.00   52
 36  ω     40.00  66.00   0.50    1.52    --  107.98 -77.00  60.00   52
 37  ω     44.00  94.00   0.50    1.52    --  107.98 -95.00  30.00  100
 38  ω    108.00 156.00   0.50    1.52    --  107.98  45.00 -90.00   96
 39  ω     35.00  69.00   0.50    1.52    --  107.98 -61.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0867872000
_diffrn_orient_matrix_UB_12      0.0029729000
_diffrn_orient_matrix_UB_13      0.0442371000
_diffrn_orient_matrix_UB_21      -0.0865479000
_diffrn_orient_matrix_UB_22      -0.0806563000
_diffrn_orient_matrix_UB_23      -0.0755472000
_diffrn_orient_matrix_UB_31      0.0189588000
_diffrn_orient_matrix_UB_32      -0.0911959000
_diffrn_orient_matrix_UB_33      0.0367214000
_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                10645
_reflns_number_total             11683
_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 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.115
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+9.2283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0767
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C1B(0.555) H1BA(0.555) H1BB(0.555) H1BC(0.555) C1A(0.445)
 H1AA(0.445) H1AB(0.445) H1AC(0.445) C19(0.40905) H1(0.409) O2B(0.5) O2A(0.5)
 C18(0.589) H4(0.589)
3.a Aromatic/amide H refined with riding coordinates:
 C16'(H16'), C00Y(H00Y), C14'(H14'), C013(H013), C10(H10), C015(H015),
 C13(H13), C01A(H01F), C7(H7), C15'(H15'), C01E(H01I), C01F(H01J), C8(H8),
 C16(H16), C01J(H01K), C01K(H01N), C14(H14), C13'(H13'), C01O(H01O), C01P(H01P),
  C9'(H9'), C7'(H7'), C01W(H01W), C01Y(H01Y), C01Z(H01Z), C9(H9), C10'(H10'),
 C8'(H8'), C15(H15), C024(H024), C025(H025), C026(H026), C027(H027), C028(H028),
  C029(H029), C02A(H02A), C19(H1), C18(H4)
3.b Idealised Me refined as rotating group:
 C00R(H00D,H00E,H00F), C4'(H4'A,H4'B,H4'C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C),
 C1'(H1'A,H1'B,H1'C), C1B(H1BA,H1BB,H1BC), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U2 U 0.500000 0.000000 0.500000 0.01805(5) Uani 1 2 d S . P . .
U1 U 0.62918(2) 0.30297(2) 0.62973(2) 0.02511(5) Uani 1 1 d . . . . .
P003 P 0.55942(9) -0.14399(9) 0.84990(7) 0.0267(2) Uani 1 1 d . . . . .
O4 O 0.8127(3) 0.3792(3) 0.6512(2) 0.0333(7) Uani 1 1 d . . . . .
O5 O 0.4215(3) -0.0021(2) 0.40108(19) 0.0257(6) Uani 1 1 d . . . . .
O1 O 0.6578(3) 0.2144(3) 0.6895(2) 0.0346(7) Uani 1 1 d . . . . .
O3' O 0.6198(2) 0.1771(2) 0.50680(18) 0.0231(6) Uani 1 1 d . . . . .
O4' O 0.5414(2) -0.1628(2) 0.44771(18) 0.0217(6) Uani 1 1 d . . . . .
N5' N 0.8010(3) 0.1230(3) 0.3990(2) 0.0226(7) Uani 1 1 d . . . . .
N2 N 0.8799(3) 0.4382(3) 0.7282(2) 0.0307(8) Uani 1 1 d . . . . .
O2 O 0.6013(3) 0.3929(2) 0.5696(2) 0.0313(7) Uani 1 1 d . . . . .
N6' N 0.9210(3) 0.0484(3) 0.3568(2) 0.0241(7) Uani 1 1 d . . . . .
N4' N 0.7825(3) -0.0581(3) 0.3946(2) 0.0220(7) Uani 1 1 d . . . . .
N3' N 0.6577(3) 0.0160(3) 0.4412(2) 0.0196(7) Uani 1 1 d . . . . .
N1' N 0.6928(3) 0.1921(3) 0.4612(3) 0.0276(8) Uani 1 1 d . . . . .
N2' N 0.6335(3) -0.1597(3) 0.4223(2) 0.0218(7) Uani 1 1 d . . . . .
N6 N 0.8944(3) 0.6273(3) 0.9840(2) 0.0293(8) Uani 1 1 d . . . . .
O3 O 0.5277(3) 0.3505(3) 0.7115(2) 0.0342(7) Uani 1 1 d . . . . .
N1 N 0.5715(3) 0.4148(3) 0.7900(3) 0.0318(9) Uani 1 1 d . . . . .
N5 N 0.7286(3) 0.5299(3) 0.8902(2) 0.0283(8) Uani 1 1 d . . . . .
C3' C 0.6938(3) -0.0650(3) 0.4202(2) 0.0191(8) Uani 1 1 d . . . . .
N3 N 0.7266(3) 0.4388(3) 0.7570(2) 0.0278(8) Uani 1 1 d . . . . .
C5' C 0.8298(3) 0.0370(3) 0.3848(2) 0.0209(8) Uani 1 1 d . . . . .
N4 N 0.8950(3) 0.5352(3) 0.8580(2) 0.0290(8) Uani 1 1 d . . . . .
C16' C 0.9863(4) -0.0961(4) 0.4054(3) 0.0257(9) Uani 1 1 d . . . . .
H16' H 0.929002 -0.122817 0.427701 0.031 Uiso 1 1 calc R U . . .
C2' C 0.7175(4) 0.1087(3) 0.4321(3) 0.0225(8) Uani 1 1 d . . . . .
C00R C 1.1900(6) 0.4098(5) 0.4484(4) 0.0504(15) Uani 1 1 d . . . . .
H00D H 1.147311 0.444579 0.416210 0.076 Uiso 1 1 calc R U . . .
H00E H 1.164774 0.334068 0.421807 0.076 Uiso 1 1 calc R U . . .
H00F H 1.266009 0.440705 0.451439 0.076 Uiso 1 1 calc R U . . .
C4' C 0.6753(4) -0.2447(3) 0.4334(3) 0.0285(9) Uani 1 1 d . . . . .
H4'A H 0.704981 -0.237613 0.492399 0.043 Uiso 1 1 calc R U . . .
H4'B H 0.732210 -0.241617 0.406281 0.043 Uiso 1 1 calc R U . . .
H4'C H 0.617216 -0.312638 0.409106 0.043 Uiso 1 1 calc R U . . .
C00T C 0.5750(4) -0.2188(4) 0.7595(3) 0.0302(10) Uani 1 1 d . . . . .
C6' C 0.9628(4) 0.1258(3) 0.3168(3) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.6775(4) 0.4634(3) 0.8138(3) 0.0271(9) Uani 1 1 d . . . . .
C00W C 0.6867(4) -0.0716(4) 0.9252(3) 0.0324(10) Uani 1 1 d . . . . .
C6 C 0.8510(4) 0.6714(4) 1.0441(3) 0.0287(9) Uani 1 1 d . . . . .
C00Y C 0.5583(4) -0.1886(4) 0.6855(3) 0.0305(10) Uani 1 1 d . . . . .
H00Y H 0.543247 -0.124798 0.683034 0.037 Uiso 1 1 calc R U . . .
C17' C 0.9915(3) -0.0123(3) 0.3689(3) 0.0239(8) Uani 1 1 d . . . . .
C11 C 0.9364(4) 0.7260(4) 1.1161(3) 0.0324(10) Uani 1 1 d . . . . .
C5 C 0.8360(4) 0.5604(3) 0.9067(3) 0.0267(9) Uani 1 1 d . . . . .
C14' C 1.1545(4) -0.0991(4) 0.3773(3) 0.0330(10) Uani 1 1 d . . . . .
H14' H 1.209568 -0.130364 0.380207 0.040 Uiso 1 1 calc R U . . .
C013 C 0.5835(4) -0.3454(4) 0.6180(3) 0.0356(11) Uani 1 1 d . . . . .
H013 H 0.584161 -0.389682 0.569200 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9181(5) 0.7782(5) 1.1857(3) 0.0408(12) Uani 1 1 d . . . . .
H10 H 0.975640 0.813883 1.234573 0.049 Uiso 1 1 calc R U . . .
C015 C 0.3905(4) -0.0645(4) 0.8389(3) 0.0337(10) Uani 1 1 d . . . . .
H015 H 0.358330 -0.120538 0.861004 0.040 Uiso 1 1 calc R U . . .
C4 C 0.9929(4) 0.4515(4) 0.7403(3) 0.0376(11) Uani 1 1 d . . . . .
H4A H 1.001519 0.382150 0.725679 0.056 Uiso 1 1 calc R U . . .
H4B H 1.032874 0.486089 0.798166 0.056 Uiso 1 1 calc R U . . .
H4C H 1.020830 0.495267 0.705177 0.056 Uiso 1 1 calc R U . . .
C1 C 0.4942(4) 0.4454(4) 0.8247(3) 0.0345(10) Uani 1 1 d . . . . .
H1A H 0.458722 0.482722 0.789671 0.052 Uiso 1 1 calc R U . . .
H1B H 0.530813 0.492058 0.880038 0.052 Uiso 1 1 calc R U . . .
H1C H 0.440180 0.382200 0.828160 0.052 Uiso 1 1 calc R U . . .
C13 C 1.1392(4) 0.7522(4) 1.1525(3) 0.0371(11) Uani 1 1 d . . . . .
H13 H 1.156146 0.791682 1.207701 0.045 Uiso 1 1 calc R U . . .
C3 C 0.8352(4) 0.4719(3) 0.7830(3) 0.0279(9) Uani 1 1 d . . . . .
C01A C 0.5062(5) -0.2309(5) 0.9756(4) 0.0424(12) Uani 1 1 d . . . . .
H01F H 0.561652 -0.170614 1.012605 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7467(4) 0.6717(4) 1.0399(3) 0.0317(10) Uani 1 1 d . . . . .
H7 H 0.688487 0.636530 0.991367 0.038 Uiso 1 1 calc R U . . .
C15' C 1.0684(4) -0.1399(4) 0.4080(3) 0.0299(10) Uani 1 1 d . . . . .
H15' H 1.065844 -0.198772 0.431291 0.036 Uiso 1 1 calc R U . . .
C1' C 0.7378(4) 0.2978(3) 0.4520(3) 0.0304(10) Uani 1 1 d . . . . .
H1'A H 0.679426 0.322755 0.427844 0.046 Uiso 1 1 calc R U . . .
H1'B H 0.784394 0.296957 0.415894 0.046 Uiso 1 1 calc R U . . .
H1'C H 0.780150 0.345270 0.506190 0.046 Uiso 1 1 calc R U . . .
C01E C 0.3388(4) 0.0073(4) 0.8205(3) 0.0383(11) Uani 1 1 d . . . . .
H01I H 0.271489 0.001006 0.830903 0.046 Uiso 1 1 calc R U . . .
C01F C 0.5365(4) 0.0282(4) 0.7916(3) 0.0319(10) Uani 1 1 d . . . . .
H01J H 0.604439 0.036005 0.781884 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7319(4) 0.7260(4) 1.1105(3) 0.0375(11) Uani 1 1 d . . . . .
H8 H 0.661805 0.727865 1.109288 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0866(4) 0.6319(4) 0.9885(3) 0.0406(12) Uani 1 1 d . . . . .
H16 H 1.070082 0.591203 0.933698 0.049 Uiso 1 1 calc R U . . .
C11' C 1.0592(4) 0.1148(4) 0.3039(3) 0.0303(10) Uani 1 1 d . . . . .
C01J C 0.4831(5) 0.0987(4) 0.7728(3) 0.0350(11) Uani 1 1 d . . . . .
H01K H 0.514212 0.154500 0.749971 0.042 Uiso 1 1 calc R U . . .
C01K C 0.5637(4) -0.2518(4) 0.6157(3) 0.0353(11) Uani 1 1 d . . . . .
H01N H 0.553516 -0.230503 0.565460 0.042 Uiso 1 1 calc R U . . .
C14 C 1.2180(4) 0.7295(4) 1.1213(3) 0.0376(11) Uani 1 1 d . . . . .
H14 H 1.290626 0.753795 1.154760 0.045 Uiso 1 1 calc R U . . .
C13' C 1.1601(4) -0.0146(4) 0.3431(3) 0.0315(10) Uani 1 1 d . . . . .
H13' H 1.219186 0.013729 0.323061 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0067(4) 0.6557(4) 1.0206(3) 0.0315(10) Uani 1 1 d . . . . .
C01O C 0.5987(5) -0.3121(4) 0.7622(3) 0.0358(11) Uani 1 1 d . . . . .
H01O H 0.612212 -0.332180 0.812784 0.043 Uiso 1 1 calc R U . . .
C01P C 0.3844(4) 0.0872(4) 0.7874(3) 0.0349(11) Uani 1 1 d . . . . .
H01P H 0.347802 0.135324 0.774422 0.042 Uiso 1 1 calc R U . . .
C01Q C 0.4908(4) -0.0535(4) 0.8244(3) 0.0277(9) Uani 1 1 d . . . . .
N01R N 1.1785(6) 0.4244(4) 0.5290(4) 0.0647(17) Uani 1 1 d . . . . .
C12' C 1.0777(4) 0.0292(4) 0.3383(3) 0.0284(9) Uani 1 1 d . . . . .
C9' C 1.0743(5) 0.2518(4) 0.2324(4) 0.0428(13) Uani 1 1 d . . . . .
H9' H 1.111635 0.295801 0.203616 0.051 Uiso 1 1 calc R U . . .
C7' C 0.9211(4) 0.1991(4) 0.2866(3) 0.0333(10) Uani 1 1 d . . . . .
H7' H 0.855922 0.206576 0.294469 0.040 Uiso 1 1 calc R U . . .
C12 C 1.0342(4) 0.7157(4) 1.1008(3) 0.0314(10) Uani 1 1 d . . . . .
C01W C 0.6026(5) -0.3749(4) 0.6922(3) 0.0395(12) Uani 1 1 d . . . . .
H01W H 0.618392 -0.438362 0.694367 0.047 Uiso 1 1 calc R U . . .
C01X C 0.4812(4) -0.2402(4) 0.8918(3) 0.0324(10) Uani 1 1 d . . . . .
C01Y C 0.7097(5) 0.0328(4) 0.9673(4) 0.0428(12) Uani 1 1 d . . . . .
H01Y H 0.659012 0.068194 0.954380 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.3969(5) -0.3263(4) 0.8377(4) 0.0436(13) Uani 1 1 d . . . . .
H01Z H 0.377514 -0.330420 0.780336 0.052 Uiso 1 1 calc R U . . .
C9 C 0.8149(5) 0.7771(5) 1.1821(4) 0.0471(14) Uani 1 1 d . . . . .
H9 H 0.800673 0.811772 1.229060 0.057 Uiso 1 1 calc R U . . .
C10' C 1.1152(5) 0.1786(4) 0.2621(3) 0.0389(12) Uani 1 1 d . . . . .
H10' H 1.180624 0.172007 0.254129 0.047 Uiso 1 1 calc R U . . .
C8' C 0.9787(5) 0.2611(4) 0.2444(3) 0.0406(12) Uani 1 1 d . . . . .
H8' H 0.951691 0.311535 0.223091 0.049 Uiso 1 1 calc R U . . .
C15 C 1.1907(5) 0.6710(5) 1.0409(4) 0.0446(13) Uani 1 1 d . . . . .
H15 H 1.246307 0.656860 1.020411 0.054 Uiso 1 1 calc R U . . .
C024 C 0.8799(5) 0.0333(5) 1.0481(4) 0.0527(15) Uani 1 1 d . . . . .
H024 H 0.945721 0.068525 1.090464 0.063 Uiso 1 1 calc R U . . .
C025 C 0.7623(5) -0.1224(5) 0.9452(4) 0.0469(14) Uani 1 1 d . . . . .
H025 H 0.748011 -0.193284 0.916396 0.056 Uiso 1 1 calc R U . . .
C026 C 0.8573(5) -0.0697(5) 1.0065(5) 0.0558(16) Uani 1 1 d . . . . .
H026 H 0.907964 -0.104925 1.020283 0.067 Uiso 1 1 calc R U . . .
C027 C 0.3413(6) -0.4058(5) 0.8682(5) 0.0575(18) Uani 1 1 d . . . . .
H027 H 0.284614 -0.465413 0.831687 0.069 Uiso 1 1 calc R U . . .
C028 C 0.4494(5) -0.3107(6) 1.0053(5) 0.0545(17) Uani 1 1 d . . . . .
H028 H 0.465958 -0.305302 1.062874 0.065 Uiso 1 1 calc R U . . .
C029 C 0.8074(6) 0.0854(5) 1.0284(4) 0.0545(16) Uani 1 1 d . . . . .
H029 H 0.823837 0.157087 1.056368 0.065 Uiso 1 1 calc R U . . .
C02A C 0.3690(6) -0.3976(5) 0.9513(5) 0.0576(18) Uani 1 1 d . . . . .
H02A H 0.331989 -0.452828 0.971978 0.069 Uiso 1 1 calc R U . . .
C1B C 1.0916(17) 0.3636(15) 0.5467(14) 0.090(6) Uani 0.555 1 d . . P A 2
H1BA H 1.060664 0.294907 0.506359 0.135 Uiso 0.555 1 calc R U P A 2
H1BB H 1.037528 0.399130 0.544473 0.135 Uiso 0.555 1 calc R U P A 2
H1BC H 1.114322 0.353056 0.602094 0.135 Uiso 0.555 1 calc R U P A 2
C1A C 1.0483(17) 0.406(2) 0.5144(16) 0.092(7) Uani 0.445 1 d . . P A 1
H1AA H 1.006664 0.332086 0.485086 0.138 Uiso 0.445 1 calc R U P A 1
H1AB H 1.027017 0.452717 0.481537 0.138 Uiso 0.445 1 calc R U P A 1
H1AC H 1.034265 0.421507 0.567782 0.138 Uiso 0.445 1 calc R U P A 1
C19 C 1.281(2) 0.4755(18) 0.5914(18) 0.043(5) Uani 0.409 1 d . . P A 2
H1 H 1.344320 0.493836 0.574716 0.051 Uiso 0.409 1 calc R U P A 2
O2B O 1.2883(15) 0.4966(11) 0.6670(9) 0.085(4) Uani 0.5 1 d . . P A 2
O2A O 1.2140(15) 0.4986(13) 0.6626(10) 0.096(5) Uani 0.5 1 d . . P A 1
C18 C 1.238(2) 0.4772(16) 0.6000(15) 0.070(6) Uani 0.589 1 d . . P A 1
H4 H 1.312811 0.504024 0.604882 0.084 Uiso 0.589 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U2 U1 4.01391(15) 2_656 ?
U2 U1 4.01390(15) . ?
U2 O5 1.781(3) . ?
U2 O5 1.781(3) 2_656 ?
U2 O3' 2.466(3) . ?
U2 O3' 2.466(3) 2_656 ?
U2 O4' 2.503(3) . ?
U2 O4' 2.503(3) 2_656 ?
U2 N3' 2.530(3) 2_656 ?
U2 N3' 2.530(3) . ?
U1 O4 2.319(3) . ?
U1 O1 1.777(3) . ?
U1 O3' 2.438(3) . ?
U1 O4' 2.454(3) 2_656 ?
U1 O2 1.793(3) . ?
U1 O3 2.309(3) . ?
U1 N3 2.430(4) . ?
P003 C00T 1.796(5) . ?
P003 C00W 1.795(5) . ?
P003 C01Q 1.790(5) . ?
P003 C01X 1.800(5) . ?
O4 N2 1.382(5) . ?
O3' N1' 1.385(5) . ?
O4' N2' 1.400(4) . ?
N5' C5' 1.334(5) . ?
N5' C2' 1.355(6) . ?
N2 C4 1.449(6) . ?
N2 C3 1.314(6) . ?
N6' C5' 1.401(5) . ?
N6' C6' 1.410(6) . ?
N6' C17' 1.428(5) . ?
N4' C3' 1.352(5) . ?
N4' C5' 1.330(5) . ?
N3' C3' 1.351(5) . ?
N3' C2' 1.350(5) . ?
N1' C2' 1.320(5) . ?
N1' C1' 1.447(5) . ?
N2' C3' 1.329(5) . ?
N2' C4' 1.444(5) . ?
N6 C6 1.424(6) . ?
N6 C5 1.390(6) . ?
N6 C17 1.416(6) . ?
O3 N1 1.374(5) . ?
N1 C2 1.331(6) . ?
N1 C1 1.435(6) . ?
N5 C2 1.363(6) . ?
N5 C5 1.340(6) . ?
N3 C2 1.346(6) . ?
N3 C3 1.350(6) . ?
N4 C5 1.347(6) . ?
N4 C3 1.349(6) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.384(6) . ?
C16' C15' 1.393(6) . ?
C00R H00D 0.9800 . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R N01R 1.416(8) . ?
C4' H4'A 0.9800 . ?
C4' H4'B 0.9800 . ?
C4' H4'C 0.9800 . ?
C00T C00Y 1.393(7) . ?
C00T C01O 1.398(7) . ?
C6' C11' 1.413(7) . ?
C6' C7' 1.393(7) . ?
C00W C01Y 1.392(8) . ?
C00W C025 1.398(8) . ?
C6 C11 1.407(7) . ?
C6 C7 1.397(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C01K 1.383(7) . ?
C17' C12' 1.402(6) . ?
C11 C10 1.393(7) . ?
C11 C12 1.442(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.399(7) . ?
C14' C13' 1.368(7) . ?
C013 H013 0.9500 . ?
C013 C01K 1.377(7) . ?
C013 C01W 1.391(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.378(8) . ?
C015 H015 0.9500 . ?
C015 C01E 1.388(7) . ?
C015 C01Q 1.404(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.380(8) . ?
C13 C12 1.392(7) . ?
C01A H01F 0.9500 . ?
C01A C01X 1.379(8) . ?
C01A C028 1.388(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C15' H15' 0.9500 . ?
C1' H1'A 0.9800 . ?
C1' H1'B 0.9800 . ?
C1' H1'C 0.9800 . ?
C01E H01I 0.9500 . ?
C01E C01P 1.371(8) . ?
C01F H01J 0.9500 . ?
C01F C01J 1.389(7) . ?
C01F C01Q 1.386(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(7) . ?
C16 C15 1.386(8) . ?
C11' C12' 1.449(7) . ?
C11' C10' 1.390(7) . ?
C01J H01K 0.9500 . ?
C01J C01P 1.384(8) . ?
C01K H01N 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(8) . ?
C13' H13' 0.9500 . ?
C13' C12' 1.395(7) . ?
C17 C12 1.388(7) . ?
C01O H01O 0.9500 . ?
C01O C01W 1.374(7) . ?
C01P H01P 0.9500 . ?
N01R C1B 1.363(18) . ?
N01R C1A 1.66(2) . ?
N01R C19 1.44(3) . ?
N01R C18 1.26(3) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.382(8) . ?
C9' C8' 1.389(8) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.393(7) . ?
C01W H01W 0.9500 . ?
C01X C01Z 1.393(8) . ?
C01Y H01Y 0.9500 . ?
C01Y C029 1.397(9) . ?
C01Z H01Z 0.9500 . ?
C01Z C027 1.386(8) . ?
C9 H9 0.9500 . ?
C10' H10' 0.9500 . ?
C8' H8' 0.9500 . ?
C15 H15 0.9500 . ?
C024 H024 0.9500 . ?
C024 C026 1.374(10) . ?
C024 C029 1.378(10) . ?
C025 H025 0.9500 . ?
C025 C026 1.376(9) . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02A 1.370(11) . ?
C028 H028 0.9500 . ?
C028 C02A 1.377(11) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C19 H1 0.9500 . ?
C19 O2B 1.26(3) . ?
O2A C18 1.21(3) . ?
C18 H4 0.9500 . ?

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
U1 U2 U1 180.0 . 2_656 ?
O5 U2 U1 72.70(9) . 2_656 ?
O5 U2 U1 72.70(9) 2_656 . ?
O5 U2 U1 107.30(9) 2_656 2_656 ?
O5 U2 U1 107.30(9) . . ?
O5 U2 O5 180.00(19) . 2_656 ?
O5 U2 O3' 91.15(12) 2_656 . ?
O5 U2 O3' 88.85(12) 2_656 2_656 ?
O5 U2 O3' 91.15(12) . 2_656 ?
O5 U2 O3' 88.85(12) . . ?
O5 U2 O4' 93.79(12) . . ?
O5 U2 O4' 93.79(12) 2_656 2_656 ?
O5 U2 O4' 86.21(12) 2_656 . ?
O5 U2 O4' 86.21(12) . 2_656 ?
O5 U2 N3' 87.83(13) . . ?
O5 U2 N3' 92.17(13) 2_656 . ?
O5 U2 N3' 92.17(13) . 2_656 ?
O5 U2 N3' 87.83(13) 2_656 2_656 ?
O3' U2 U1 145.16(7) 2_656 . ?
O3' U2 U1 34.84(7) 2_656 2_656 ?
O3' U2 U1 145.16(7) . 2_656 ?
O3' U2 U1 34.84(7) . . ?
O3' U2 O3' 180.0 . 2_656 ?
O3' U2 O4' 121.06(9) . . ?
O3' U2 O4' 58.94(9) . 2_656 ?
O3' U2 O4' 121.06(9) 2_656 2_656 ?
O3' U2 O4' 58.94(9) 2_656 . ?
O3' U2 N3' 119.23(10) 2_656 . ?
O3' U2 N3' 119.22(10) . 2_656 ?
O3' U2 N3' 60.77(10) 2_656 2_656 ?
O3' U2 N3' 60.78(10) . . ?
O4' U2 U1 35.52(7) . 2_656 ?
O4' U2 U1 35.52(7) 2_656 . ?
O4' U2 U1 144.48(7) 2_656 2_656 ?
O4' U2 U1 144.48(7) . . ?
O4' U2 O4' 180.0 . 2_656 ?
O4' U2 N3' 60.52(10) 2_656 2_656 ?
O4' U2 N3' 119.48(10) 2_656 . ?
O4' U2 N3' 60.52(10) . . ?
O4' U2 N3' 119.48(10) . 2_656 ?
N3' U2 U1 88.60(7) . 2_656 ?
N3' U2 U1 88.60(7) 2_656 . ?
N3' U2 U1 91.40(7) 2_656 2_656 ?
N3' U2 U1 91.40(7) . . ?
N3' U2 N3' 180.0 2_656 . ?
O4 U1 O3' 89.77(11) . . ?
O4 U1 O4' 149.55(10) . 2_656 ?
O4 U1 N3 63.73(12) . . ?
O1 U1 O4 88.65(15) . . ?
O1 U1 O3' 89.21(13) . . ?
O1 U1 O4' 87.66(13) . 2_656 ?
O1 U1 O2 179.59(16) . . ?
O1 U1 O3 90.33(15) . . ?
O1 U1 N3 84.59(14) . . ?
O3' U1 O4' 59.97(10) . 2_656 ?
O2 U1 O4 90.95(14) . . ?
O2 U1 O3' 90.87(13) . . ?
O2 U1 O4' 92.73(13) . 2_656 ?
O2 U1 O3 89.84(14) . . ?
O2 U1 N3 95.15(14) . . ?
O3 U1 O4 126.96(12) . . ?
O3 U1 O3' 143.25(11) . . ?
O3 U1 O4' 83.29(11) . 2_656 ?
O3 U1 N3 63.39(12) . . ?
N3 U1 O3' 152.84(12) . . ?
N3 U1 O4' 145.65(11) . 2_656 ?
C00T P003 C01X 105.4(2) . . ?
C00W P003 C00T 111.8(2) . . ?
C00W P003 C01X 109.1(2) . . ?
C01Q P003 C00T 111.1(2) . . ?
C01Q P003 C00W 108.9(2) . . ?
C01Q P003 C01X 110.4(2) . . ?
N2 O4 U1 121.1(3) . . ?
U1 O3' U2 109.87(11) . . ?
N1' O3' U2 122.1(2) . . ?
N1' O3' U1 125.4(2) . . ?
U1 O4' U2 108.14(10) 2_656 . ?
N2' O4' U2 123.0(2) . . ?
N2' O4' U1 118.9(2) . 2_656 ?
C5' N5' C2' 112.9(3) . . ?
O4 N2 C4 115.1(4) . . ?
C3 N2 O4 117.7(4) . . ?
C3 N2 C4 127.1(4) . . ?
C5' N6' C6' 126.0(4) . . ?
C5' N6' C17' 125.5(4) . . ?
C6' N6' C17' 108.4(4) . . ?
C5' N4' C3' 113.7(3) . . ?
C3' N3' U2 123.7(3) . . ?
C2' N3' U2 122.5(3) . . ?
C2' N3' C3' 113.7(3) . . ?
O3' N1' C1' 117.5(3) . . ?
C2' N1' O3' 116.7(3) . . ?
C2' N1' C1' 125.8(4) . . ?
O4' N2' C4' 115.9(3) . . ?
C3' N2' O4' 115.9(3) . . ?
C3' N2' C4' 123.3(4) . . ?
C5 N6 C6 126.2(4) . . ?
C5 N6 C17 126.2(4) . . ?
C17 N6 C6 107.3(4) . . ?
N1 O3 U1 123.5(3) . . ?
O3 N1 C1 113.7(4) . . ?
C2 N1 O3 116.5(4) . . ?
C2 N1 C1 126.7(4) . . ?
C5 N5 C2 112.3(4) . . ?
N3' C3' N4' 125.6(4) . . ?
N2' C3' N4' 118.2(4) . . ?
N2' C3' N3' 116.1(4) . . ?
C2 N3 U1 121.5(3) . . ?
C2 N3 C3 115.9(4) . . ?
C3 N3 U1 120.3(3) . . ?
N5' C5' N6' 116.1(4) . . ?
N4' C5' N5' 127.7(4) . . ?
N4' C5' N6' 116.2(4) . . ?
C5 N4 C3 113.6(4) . . ?
C17' C16' H16' 121.3 . . ?
C17' C16' C15' 117.4(4) . . ?
C15' C16' H16' 121.3 . . ?
N3' C2' N5' 126.0(4) . . ?
N1' C2' N5' 118.6(4) . . ?
N1' C2' N3' 115.4(4) . . ?
H00D C00R H00E 109.5 . . ?
H00D C00R H00F 109.5 . . ?
H00E C00R H00F 109.5 . . ?
N01R C00R H00D 109.5 . . ?
N01R C00R H00E 109.5 . . ?
N01R C00R H00F 109.5 . . ?
N2' C4' H4'A 109.5 . . ?
N2' C4' H4'B 109.5 . . ?
N2' C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
C00Y C00T P003 121.2(4) . . ?
C00Y C00T C01O 119.3(5) . . ?
C01O C00T P003 119.5(4) . . ?
N6' C6' C11' 108.3(4) . . ?
C7' C6' N6' 130.9(4) . . ?
C7' C6' C11' 120.7(4) . . ?
N1 C2 N5 121.1(4) . . ?
N1 C2 N3 114.0(4) . . ?
N3 C2 N5 124.9(4) . . ?
C01Y C00W P003 121.3(4) . . ?
C01Y C00W C025 119.2(5) . . ?
C025 C00W P003 119.4(4) . . ?
C11 C6 N6 107.9(4) . . ?
C7 C6 N6 131.5(4) . . ?
C7 C6 C11 120.6(4) . . ?
C00T C00Y H00Y 120.2 . . ?
C01K C00Y C00T 119.7(4) . . ?
C01K C00Y H00Y 120.2 . . ?
C16' C17' N6' 130.7(4) . . ?
C16' C17' C12' 121.3(4) . . ?
C12' C17' N6' 107.9(4) . . ?
C6 C11 C12 108.0(4) . . ?
C10 C11 C6 120.8(5) . . ?
C10 C11 C12 131.1(5) . . ?
N5 C5 N6 116.0(4) . . ?
N5 C5 N4 128.4(4) . . ?
N4 C5 N6 115.5(4) . . ?
C15' C14' H14' 119.7 . . ?
C13' C14' H14' 119.7 . . ?
C13' C14' C15' 120.5(4) . . ?
C01K C013 H013 120.1 . . ?
C01K C013 C01W 119.8(5) . . ?
C01W C013 H013 120.1 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C01E C015 H015 120.4 . . ?
C01E C015 C01Q 119.3(5) . . ?
C01Q C015 H015 120.4 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C12 118.1(5) . . ?
C12 C13 H13 120.9 . . ?
N2 C3 N3 114.2(4) . . ?
N2 C3 N4 121.6(4) . . ?
N4 C3 N3 124.2(4) . . ?
C01X C01A H01F 120.4 . . ?
C01X C01A C028 119.2(6) . . ?
C028 C01A H01F 120.4 . . ?
C6 C7 H7 121.6 . . ?
C8 C7 C6 116.9(5) . . ?
C8 C7 H7 121.6 . . ?
C16' C15' C14' 121.6(4) . . ?
C16' C15' H15' 119.2 . . ?
C14' C15' H15' 119.2 . . ?
N1' C1' H1'A 109.5 . . ?
N1' C1' H1'B 109.5 . . ?
N1' C1' H1'C 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
C015 C01E H01I 119.8 . . ?
C01P C01E C015 120.4(5) . . ?
C01P C01E H01I 119.8 . . ?
C01J C01F H01J 119.9 . . ?
C01Q C01F H01J 119.9 . . ?
C01Q C01F C01J 120.2(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C15 C16 C17 116.5(5) . . ?
C6' C11' C12' 107.4(4) . . ?
C10' C11' C6' 120.5(5) . . ?
C10' C11' C12' 132.1(5) . . ?
C01F C01J H01K 120.2 . . ?
C01P C01J C01F 119.6(5) . . ?
C01P C01J H01K 120.2 . . ?
C00Y C01K H01N 119.6 . . ?
C013 C01K C00Y 120.8(5) . . ?
C013 C01K H01N 119.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C14' C13' H13' 120.5 . . ?
C14' C13' C12' 119.0(4) . . ?
C12' C13' H13' 120.5 . . ?
C16 C17 N6 130.4(5) . . ?
C12 C17 N6 109.6(4) . . ?
C12 C17 C16 120.0(5) . . ?
C00T C01O H01O 119.8 . . ?
C01W C01O C00T 120.5(5) . . ?
C01W C01O H01O 119.8 . . ?
C01E C01P C01J 120.8(5) . . ?
C01E C01P H01P 119.6 . . ?
C01J C01P H01P 119.6 . . ?
C015 C01Q P003 119.7(4) . . ?
C01F C01Q P003 120.6(4) . . ?
C01F C01Q C015 119.8(4) . . ?
C00R N01R C1A 104.1(10) . . ?
C00R N01R C19 112.2(11) . . ?
C1B N01R C00R 122.3(11) . . ?
C1B N01R C19 121.1(15) . . ?
C18 N01R C00R 135.6(12) . . ?
C18 N01R C1A 115.0(14) . . ?
C17' C12' C11' 107.9(4) . . ?
C13' C12' C17' 120.2(4) . . ?
C13' C12' C11' 131.9(4) . . ?
C10' C9' H9' 119.9 . . ?
C10' C9' C8' 120.2(5) . . ?
C8' C9' H9' 119.9 . . ?
C6' C7' H7' 121.3 . . ?
C8' C7' C6' 117.4(5) . . ?
C8' C7' H7' 121.3 . . ?
C13 C12 C11 130.6(5) . . ?
C17 C12 C11 107.2(4) . . ?
C17 C12 C13 122.1(5) . . ?
C013 C01W H01W 120.0 . . ?
C01O C01W C013 119.9(5) . . ?
C01O C01W H01W 120.0 . . ?
C01A C01X P003 120.8(4) . . ?
C01A C01X C01Z 120.5(5) . . ?
C01Z C01X P003 118.7(4) . . ?
C00W C01Y H01Y 120.0 . . ?
C00W C01Y C029 120.0(5) . . ?
C029 C01Y H01Y 120.0 . . ?
C01X C01Z H01Z 120.2 . . ?
C027 C01Z C01X 119.6(6) . . ?
C027 C01Z H01Z 120.2 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11' C10' H10' 120.5 . . ?
C9' C10' C11' 119.0(5) . . ?
C9' C10' H10' 120.5 . . ?
C9' C8' C7' 122.3(5) . . ?
C9' C8' H8' 118.9 . . ?
C7' C8' H8' 118.9 . . ?
C16 C15 H15 118.2 . . ?
C14 C15 C16 123.6(5) . . ?
C14 C15 H15 118.2 . . ?
C026 C024 H024 119.9 . . ?
C026 C024 C029 120.1(6) . . ?
C029 C024 H024 119.9 . . ?
C00W C025 H025 120.0 . . ?
C026 C025 C00W 119.9(6) . . ?
C026 C025 H025 120.0 . . ?
C024 C026 C025 120.9(6) . . ?
C024 C026 H026 119.6 . . ?
C025 C026 H026 119.6 . . ?
C01Z C027 H027 120.3 . . ?
C02A C027 C01Z 119.5(6) . . ?
C02A C027 H027 120.3 . . ?
C01A C028 H028 120.0 . . ?
C02A C028 C01A 120.0(6) . . ?
C02A C028 H028 120.0 . . ?
C01Y C029 H029 120.1 . . ?
C024 C029 C01Y 119.9(6) . . ?
C024 C029 H029 120.1 . . ?
C027 C02A C028 121.1(5) . . ?
C027 C02A H02A 119.4 . . ?
C028 C02A H02A 119.4 . . ?
N01R C1B H1BA 109.5 . . ?
N01R C1B H1BB 109.5 . . ?
N01R C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N01R C1A H1AA 109.5 . . ?
N01R C1A H1AB 109.5 . . ?
N01R C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
N01R C19 H1 118.8 . . ?
O2B C19 N01R 122(2) . . ?
O2B C19 H1 118.8 . . ?
N01R C18 H4 115.4 . . ?
O2A C18 N01R 129(2) . . ?
O2A C18 H4 115.4 . . ?

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
U2 O3' N1' C2' -18.3(5) . . . . ?
U2 O3' N1' C1' 163.7(3) . . . . ?
U2 O4' N2' C3' -6.0(4) . . . . ?
U2 O4' N2' C4' 150.0(3) . . . . ?
U2 N3' C3' N4' -174.6(3) . . . . ?
U2 N3' C3' N2' 8.1(5) . . . . ?
U2 N3' C2' N5' -178.0(3) . . . . ?
U2 N3' C2' N1' 4.5(5) . . . . ?
U1 O4 N2 C4 160.5(3) . . . . ?
U1 O4 N2 C3 -16.7(5) . . . . ?
U1 O3' N1' C2' 141.5(3) . . . . ?
U1 O3' N1' C1' -36.6(5) . . . . ?
U1 O4' N2' C3' 135.4(3) 2_656 . . . ?
U1 O4' N2' C4' -68.6(4) 2_656 . . . ?
U1 O3 N1 C2 10.3(5) . . . . ?
U1 O3 N1 C1 171.9(3) . . . . ?
U1 N3 C2 N1 -6.3(5) . . . . ?
U1 N3 C2 N5 172.5(3) . . . . ?
U1 N3 C3 N2 10.8(5) . . . . ?
U1 N3 C3 N4 -170.1(3) . . . . ?
P003 C00T C00Y C01K -175.5(4) . . . . ?
P003 C00T C01O C01W 174.8(4) . . . . ?
P003 C00W C01Y C029 176.8(5) . . . . ?
P003 C00W C025 C026 -175.9(5) . . . . ?
P003 C01X C01Z C027 174.7(5) . . . . ?
O4 N2 C3 N3 3.2(6) . . . . ?
O4 N2 C3 N4 -176.0(4) . . . . ?
O3' N1' C2' N5' -169.3(4) . . . . ?
O3' N1' C2' N3' 8.3(6) . . . . ?
O4' N2' C3' N4' -178.8(3) . . . . ?
O4' N2' C3' N3' -1.3(5) . . . . ?
N6' C6' C11' C12' -1.0(5) . . . . ?
N6' C6' C11' C10' 177.2(4) . . . . ?
N6' C6' C7' C8' -175.5(5) . . . . ?
N6' C17' C12' C11' -1.9(5) . . . . ?
N6' C17' C12' C13' 179.2(4) . . . . ?
N6 C6 C11 C10 179.5(5) . . . . ?
N6 C6 C11 C12 -0.2(5) . . . . ?
N6 C6 C7 C8 -177.9(5) . . . . ?
N6 C17 C12 C11 0.1(5) . . . . ?
N6 C17 C12 C13 178.2(4) . . . . ?
O3 N1 C2 N5 179.1(4) . . . . ?
O3 N1 C2 N3 -2.1(6) . . . . ?
C3' N4' C5' N5' 1.7(6) . . . . ?
C3' N4' C5' N6' -178.8(4) . . . . ?
C3' N3' C2' N5' 5.3(6) . . . . ?
C3' N3' C2' N1' -172.1(4) . . . . ?
C5' N5' C2' N3' -8.2(6) . . . . ?
C5' N5' C2' N1' 169.1(4) . . . . ?
C5' N6' C6' C11' 175.9(4) . . . . ?
C5' N6' C6' C7' -8.8(8) . . . . ?
C5' N6' C17' C16' 3.5(7) . . . . ?
C5' N6' C17' C12' -174.8(4) . . . . ?
C5' N4' C3' N3' -5.2(6) . . . . ?
C5' N4' C3' N2' 172.0(4) . . . . ?
C16' C17' C12' C11' 179.6(4) . . . . ?
C16' C17' C12' C13' 0.7(7) . . . . ?
C2' N5' C5' N6' -175.1(4) . . . . ?
C2' N5' C5' N4' 4.4(6) . . . . ?
C2' N3' C3' N4' 2.0(6) . . . . ?
C2' N3' C3' N2' -175.3(4) . . . . ?
C00R N01R C19 O2B 179.4(15) . . . . ?
C00R N01R C18 O2A 165.0(18) . . . . ?
C4' N2' C3' N4' 27.2(6) . . . . ?
C4' N2' C3' N3' -155.4(4) . . . . ?
C00T P003 C00W C01Y 136.6(4) . . . . ?
C00T P003 C00W C025 -46.7(5) . . . . ?
C00T P003 C01Q C015 117.1(4) . . . . ?
C00T P003 C01Q C01F -63.8(4) . . . . ?
C00T P003 C01X C01A 138.7(4) . . . . ?
C00T P003 C01X C01Z -39.4(5) . . . . ?
C00T C00Y C01K C013 1.1(8) . . . . ?
C00T C01O C01W C013 0.3(9) . . . . ?
C6' N6' C5' N5' -22.6(6) . . . . ?
C6' N6' C5' N4' 157.8(4) . . . . ?
C6' N6' C17' C16' 179.6(5) . . . . ?
C6' N6' C17' C12' 1.3(5) . . . . ?
C6' C11' C12' C17' 1.8(5) . . . . ?
C6' C11' C12' C13' -179.5(5) . . . . ?
C6' C11' C10' C9' -1.0(8) . . . . ?
C6' C7' C8' C9' -0.2(8) . . . . ?
C2 N5 C5 N6 -179.1(4) . . . . ?
C2 N5 C5 N4 1.3(7) . . . . ?
C2 N3 C3 N2 174.1(4) . . . . ?
C2 N3 C3 N4 -6.8(6) . . . . ?
C00W P003 C00T C00Y -107.7(4) . . . . ?
C00W P003 C00T C01O 75.8(5) . . . . ?
C00W P003 C01Q C015 -119.4(4) . . . . ?
C00W P003 C01Q C01F 59.7(4) . . . . ?
C00W P003 C01X C01A 18.4(5) . . . . ?
C00W P003 C01X C01Z -159.6(4) . . . . ?
C00W C01Y C029 C024 -1.3(10) . . . . ?
C00W C025 C026 C024 -0.8(10) . . . . ?
C6 N6 C5 N5 -4.5(6) . . . . ?
C6 N6 C5 N4 175.2(4) . . . . ?
C6 N6 C17 C16 179.5(5) . . . . ?
C6 N6 C17 C12 -0.2(5) . . . . ?
C6 C11 C10 C9 -1.3(8) . . . . ?
C6 C11 C12 C13 -177.9(5) . . . . ?
C6 C11 C12 C17 0.0(5) . . . . ?
C6 C7 C8 C9 -0.4(8) . . . . ?
C00Y C00T C01O C01W -1.7(8) . . . . ?
C17' N6' C5' N5' 152.9(4) . . . . ?
C17' N6' C5' N4' -26.7(6) . . . . ?
C17' N6' C6' C11' -0.2(5) . . . . ?
C17' N6' C6' C7' 175.1(5) . . . . ?
C17' C16' C15' C14' 1.8(7) . . . . ?
C11 C6 C7 C8 -1.5(7) . . . . ?
C11 C10 C9 C8 -0.6(9) . . . . ?
C5 N6 C6 C11 174.5(4) . . . . ?
C5 N6 C6 C7 -8.8(8) . . . . ?
C5 N6 C17 C16 5.2(8) . . . . ?
C5 N6 C17 C12 -174.4(4) . . . . ?
C5 N5 C2 N1 172.0(4) . . . . ?
C5 N5 C2 N3 -6.7(6) . . . . ?
C5 N4 C3 N2 -178.9(4) . . . . ?
C5 N4 C3 N3 2.0(6) . . . . ?
C14' C13' C12' C17' 0.8(7) . . . . ?
C14' C13' C12' C11' -177.8(5) . . . . ?
C10 C11 C12 C13 2.5(10) . . . . ?
C10 C11 C12 C17 -179.6(6) . . . . ?
C015 C01E C01P C01J -0.9(8) . . . . ?
C4 N2 C3 N3 -173.5(5) . . . . ?
C4 N2 C3 N4 7.3(7) . . . . ?
C1 N1 C2 N5 20.3(7) . . . . ?
C1 N1 C2 N3 -160.9(5) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C3 N3 C2 N1 -169.4(4) . . . . ?
C3 N3 C2 N5 9.4(7) . . . . ?
C3 N4 C5 N6 -178.7(4) . . . . ?
C3 N4 C5 N5 0.9(7) . . . . ?
C01A C01X C01Z C027 -3.4(8) . . . . ?
C01A C028 C02A C027 -1.9(10) . . . . ?
C7 C6 C11 C10 2.3(8) . . . . ?
C7 C6 C11 C12 -177.3(4) . . . . ?
C7 C8 C9 C10 1.5(10) . . . . ?
C15' C16' C17' N6' 179.9(4) . . . . ?
C15' C16' C17' C12' -2.0(7) . . . . ?
C15' C14' C13' C12' -1.0(7) . . . . ?
C1' N1' C2' N5' 8.5(7) . . . . ?
C1' N1' C2' N3' -173.8(4) . . . . ?
C01E C015 C01Q P003 178.7(4) . . . . ?
C01E C015 C01Q C01F -0.4(7) . . . . ?
C01F C01J C01P C01E 0.2(8) . . . . ?
C16 C17 C12 C11 -179.6(5) . . . . ?
C16 C17 C12 C13 -1.5(8) . . . . ?
C11' C6' C7' C8' -0.7(7) . . . . ?
C01J C01F C01Q P003 -179.3(4) . . . . ?
C01J C01F C01Q C015 -0.2(7) . . . . ?
C01K C013 C01W C01O 1.8(9) . . . . ?
C14 C13 C12 C11 179.3(5) . . . . ?
C14 C13 C12 C17 1.7(8) . . . . ?
C13' C14' C15' C16' -0.3(7) . . . . ?
C17 N6 C6 C11 0.2(5) . . . . ?
C17 N6 C6 C7 177.0(5) . . . . ?
C17 N6 C5 N5 168.7(4) . . . . ?
C17 N6 C5 N4 -11.6(6) . . . . ?
C17 C16 C15 C14 0.8(9) . . . . ?
C01O C00T C00Y C01K 1.0(8) . . . . ?
C01Q P003 C00T C00Y 14.2(5) . . . . ?
C01Q P003 C00T C01O -162.3(4) . . . . ?
C01Q P003 C00W C01Y 13.5(5) . . . . ?
C01Q P003 C00W C025 -169.9(4) . . . . ?
C01Q P003 C01X C01A -101.3(5) . . . . ?
C01Q P003 C01X C01Z 80.7(5) . . . . ?
C01Q C015 C01E C01P 1.0(8) . . . . ?
C01Q C01F C01J C01P 0.3(7) . . . . ?
C12' C11' C10' C9' 176.6(5) . . . . ?
C7' C6' C11' C12' -176.9(4) . . . . ?
C7' C6' C11' C10' 1.3(7) . . . . ?
C12 C11 C10 C9 178.3(6) . . . . ?
C12 C13 C14 C15 -0.6(8) . . . . ?
C01W C013 C01K C00Y -2.5(8) . . . . ?
C01X P003 C00T C00Y 133.8(4) . . . . ?
C01X P003 C00T C01O -42.7(5) . . . . ?
C01X P003 C00W C01Y -107.2(5) . . . . ?
C01X P003 C00W C025 69.5(5) . . . . ?
C01X P003 C01Q C015 0.4(5) . . . . ?
C01X P003 C01Q C01F 179.5(4) . . . . ?
C01X C01A C028 C02A -0.2(9) . . . . ?
C01X C01Z C027 C02A 1.2(9) . . . . ?
C01Y C00W C025 C026 0.9(9) . . . . ?
C01Z C027 C02A C028 1.4(10) . . . . ?
C10' C11' C12' C17' -176.1(5) . . . . ?
C10' C11' C12' C13' 2.6(9) . . . . ?
C10' C9' C8' C7' 0.5(9) . . . . ?
C8' C9' C10' C11' 0.1(9) . . . . ?
C15 C16 C17 N6 -179.4(5) . . . . ?
C15 C16 C17 C12 0.3(8) . . . . ?
C025 C00W C01Y C029 0.2(9) . . . . ?
C026 C024 C029 C01Y 1.4(10) . . . . ?
C028 C01A C01X P003 -175.2(4) . . . . ?
C028 C01A C01X C01Z 2.8(8) . . . . ?
C029 C024 C026 C025 -0.3(11) . . . . ?
C1B N01R C19 O2B -24(2) . . . . ?
C1A N01R C18 O2A 16(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.767
####################################################################### 
# 
# 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_2_u_agg
_database_code_depnum_ccdc_archive 'CCDC 2360881'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2024-07-19 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C17 H15 N6 O3 U0.5, C34 H29 N12 O6 U, C24 H19 P, C H4 O, C4 H10 O, 0.75(O)'
_chemical_formula_sum            'C80 H79.50 N18 O11.75 P U1.50'
_chemical_formula_weight         1869.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
P P 0.2955 0.4335 '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                   24.7499(9)
_cell_length_b                   34.5643(3)
_cell_length_c                   13.4753(5)
_cell_angle_alpha                90
_cell_angle_beta                 136.637(7)
_cell_angle_gamma                90
_cell_volume                     7915.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29913
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      77.0920
_cell_measurement_theta_min      3.3710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.390
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3730
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56751
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.431
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14214
_reflns_number_total             16196
_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 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.104a 64-bit (release'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         16196
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0300
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+10.0062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H16A of C16A, H14B of C14B, H7B of C7B, H16B of C16B,
  H10B of C10B, H9B of C9B, H7A of C7A, H22s of C22s, H5 of C5, H28s of C28s,
  H20s of C20s, H13 of C13, H17s of C17s, H8B' of C8B', H14 of C14, H16s of
  C16s, H23s of C23s, H16 of C16, H21s of C21s, H17 of C17, H18 of C18, H7B' of
  C7B', H9B' of C9B', H27s of C27s, H15s of C15s, H6 of C6, H25s of C25s, H11s
  of C11s, H19s of C19s, H13B of C13B, H8s of C8s, H8A of C8A, H14A of C14A, H3
  of C3, H13A of C13A, H4 of C4, H7s of C7s, H15B of C15B, H29s of C29s, H14s
  of C14s, H13s of C13s, H8B of C8B, H10A of C10A, H9s of C9s, H9A of C9A, H15A
  of C15A, H10s of C10s
 At 1.5 times of:
  All H(H) groups, H3B' of C25s, All C(H,H,H) groups
2. Restrained distances
 O3B'-H3B'
 0.87 with sigma of 0.01
 O3A-H3A
 0.877 with sigma of 0.02
 N1B'-H3B'
 1.892696 with sigma of 0.02
 U1B-H3B'
 3.214529 with sigma of 0.02
3. Others
 Sof(C10)=Sof(C13)=Sof(H13)=Sof(C7B')=Sof(H7B')=Sof(C9B')=Sof(H9B')=Sof(C8B')=
 Sof(H8B')=1-FVAR(1)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(H18)=FVAR(1)
 Fixed Sof: O3s(0.25) O4s(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C4s(H4sa,H4sb), C3s(H3sa,H3sb)
4.b Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C9B(H9B), C10B(H10B), C16B(H16B), C16A(H16A), C14B(H14B), C7B(H7B),
 C8B(H8B), C8A(H8A), C15B(H15B), C10A(H10A), C13B(H13B), C9A(H9A), C13A(H13A),
 C15A(H15A), C10s(H10s), C9s(H9s), C11s(H11s), C8s(H8s), C7s(H7s), C14A(H14A),
 C3(H3), C29s(H29s), C19s(H19s), C4(H4), C14s(H14s), C13s(H13s), C5(H5),
 C21s(H21s), C15s(H15s), C6(H6), C16s(H16s), C28s(H28s), C17s(H17s), C20s(H20s),
  C27s(H27s), C23s(H23s), C22s(H22s), C13(H13), C7B'(H7B'), C9B'(H9B'),
 C8B'(H8B'), C14(H14), C16(H16), C17(H17), C18(H18), C25s(H25s)
4.c Fitted hexagon refined as free rotating group:
 C6s(C10s,C9s,C11s,C8s,C7s)
4.d Idealised Me refined as rotating group:
 C1B(H1Ba,H1Bb,H1Bc), C1B'(H1Bd,H1Be,H1Bf), C2B(H2Ba,H2Bb,H2Bc), C2B'(H2Bd,
 H2Be,H2Bf), C1A(H1Aa,H1Ab,H1Ac), C1s(H1sa,H1sb,H1sc), C2s(H2sa,H2sb,H2sc),
 C5s(H5sa,H5sb,H5sc)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1A U 0.500000 0.500000 0.500000 0.01955(5) Uani 1 2 d S . P . .
U1B U 0.32598(2) 0.66448(2) 0.36907(2) 0.01972(4) Uani 1 1 d D . . . .
P1S P 0.98681(7) 0.57674(3) 0.61800(14) 0.0390(2) Uani 1 1 d . . . . .
O4B O 0.36202(16) 0.60816(7) 0.2995(3) 0.0261(6) Uani 1 1 d . . . . .
O2B O 0.24480(16) 0.63667(7) 0.3043(3) 0.0259(5) Uani 1 1 d . . . . .
O3B' O 0.41307(16) 0.60590(7) 0.5418(3) 0.0256(5) Uani 1 1 d D . . . .
O1A O 0.50913(16) 0.49005(7) 0.6414(3) 0.0283(6) Uani 1 1 d . . . . .
O3A O 0.62142(15) 0.46194(7) 0.6338(3) 0.0256(6) Uani 1 1 d D . . . .
O4B' O 0.29671(17) 0.71424(7) 0.4400(3) 0.0301(6) Uani 1 1 d . . . . .
O1B O 0.41111(16) 0.68863(7) 0.4371(3) 0.0277(6) Uani 1 1 d . . . . .
O4A O 0.50807(15) 0.56942(7) 0.5561(3) 0.0243(5) Uani 1 1 d . . . . .
N5A N 0.70460(19) 0.59396(8) 0.7539(4) 0.0269(7) Uani 1 1 d . . . . .
N2A N 0.57383(19) 0.59153(9) 0.6246(4) 0.0303(8) Uani 1 1 d . . . . .
O3B O 0.24198(18) 0.71458(7) 0.2036(3) 0.0306(6) Uani 1 1 d . . . . .
N3B' N 0.38899(19) 0.66153(8) 0.6248(4) 0.0235(6) Uani 1 1 d . . . . .
N4A N 0.76571(19) 0.53466(9) 0.7879(4) 0.0305(8) Uani 1 1 d . . . . .
N6B N 0.1847(2) 0.66357(9) -0.2759(4) 0.0323(8) Uani 1 1 d . . . . .
N1B' N 0.4538(2) 0.60369(9) 0.6881(4) 0.0294(7) Uani 1 1 d D . . . .
N3B N 0.26974(19) 0.66037(8) 0.1188(3) 0.0228(6) Uani 1 1 d . . . . .
N2B N 0.3366(2) 0.60490(9) 0.1659(4) 0.0267(7) Uani 1 1 d . . . . .
N6A N 0.83494(19) 0.59206(9) 0.8779(4) 0.0278(7) Uani 1 1 d . . . . .
N5B' N 0.3950(2) 0.69067(9) 0.7957(4) 0.0291(7) Uani 1 1 d . . . . .
N3A N 0.63090(18) 0.53469(8) 0.6639(4) 0.0237(6) Uani 1 1 d . . . . .
N5B N 0.2647(2) 0.63450(9) -0.0516(4) 0.0283(7) Uani 1 1 d . . . . .
N1B N 0.2089(2) 0.71747(9) 0.0674(4) 0.0312(7) Uani 1 1 d . . . . .
N6B' N 0.4688(2) 0.66183(11) 1.0169(4) 0.0367(8) Uani 1 1 d . . . . .
N4B N 0.1906(2) 0.69102(10) -0.1123(4) 0.0314(7) Uani 1 1 d . . . . .
N2B' N 0.3232(2) 0.71689(9) 0.5711(4) 0.0283(7) Uani 1 1 d . . . . .
C4A C 0.6380(2) 0.57334(10) 0.6818(4) 0.0233(7) Uani 1 1 d . . . . .
N4B' N 0.4613(2) 0.63108(10) 0.8527(4) 0.0325(7) Uani 1 1 d . . . . .
C5A C 0.7642(2) 0.57275(10) 0.8023(4) 0.0249(8) Uani 1 1 d . . . . .
C3A C 0.6971(2) 0.51671(10) 0.7204(4) 0.0251(8) Uani 1 1 d . . . . .
C6A C 0.8454(2) 0.63270(11) 0.8848(4) 0.0277(8) Uani 1 1 d . . . . .
C5B' C 0.4400(2) 0.66135(12) 0.8817(4) 0.0310(9) Uani 1 1 d . . . . .
C3B C 0.2223(2) 0.68944(11) 0.0219(4) 0.0272(8) Uani 1 1 d . . . . .
C6B C 0.2152(2) 0.64246(12) -0.3173(4) 0.0295(8) Uani 1 1 d . . . . .
N1A N 0.6924(2) 0.47884(9) 0.7054(4) 0.0322(8) Uani 1 1 d . . . . .
C4B' C 0.4331(2) 0.63334(11) 0.7226(4) 0.0255(8) Uani 1 1 d . . . . .
C17A C 0.9105(2) 0.57453(11) 0.9705(4) 0.0286(8) Uani 1 1 d . . . . .
C5B C 0.2147(3) 0.66321(11) -0.1403(5) 0.0294(8) Uani 1 1 d . . . . .
C4B C 0.2893(2) 0.63486(10) 0.0758(4) 0.0244(7) Uani 1 1 d . . . . .
C7A C 0.7910(3) 0.66301(10) 0.8211(5) 0.0338(9) Uani 1 1 d . . . . .
H7A H 0.736591 0.658170 0.758606 0.041 Uiso 1 1 calc R U . . .
C9B C 0.2511(3) 0.61096(12) -0.4529(5) 0.0361(10) Uani 1 1 d . . . . .
H9B H 0.263304 0.599510 -0.498905 0.043 Uiso 1 1 calc R U . . .
C12A C 0.9666(2) 0.60392(12) 1.0315(5) 0.0308(8) Uani 1 1 d . . . . .
C11B C 0.1823(3) 0.65792(12) -0.4488(5) 0.0312(8) Uani 1 1 d . . . . .
C11A C 0.9254(2) 0.64034(12) 0.9757(5) 0.0306(8) Uani 1 1 d . . . . .
C10B C 0.2015(3) 0.64250(13) -0.5151(5) 0.0354(9) Uani 1 1 d . . . . .
H10B H 0.180810 0.653486 -0.601847 0.043 Uiso 1 1 calc R U . . .
C16B C 0.3750(3) 0.70947(12) 0.9749(5) 0.0373(10) Uani 1 1 d . . . . .
H16B H 0.342381 0.713733 0.875124 0.045 Uiso 1 1 calc R U . . .
C16A C 0.9338(3) 0.53629(12) 1.0130(5) 0.0383(10) Uani 1 1 d . . . . .
H16A H 0.896172 0.516277 0.971815 0.046 Uiso 1 1 calc R U . . .
C14B C 0.4053(3) 0.72132(13) 1.1893(6) 0.0436(12) Uani 1 1 d . . . . .
H14B H 0.392193 0.733822 1.232471 0.052 Uiso 1 1 calc R U . . .
C7B C 0.2665(3) 0.61144(12) -0.2528(5) 0.0342(9) Uani 1 1 d . . . . .
H7B H 0.289522 0.601101 -0.163615 0.041 Uiso 1 1 calc R U . . .
C1B C 0.1689(3) 0.75347(13) -0.0086(5) 0.0459(12) Uani 1 1 d . . . . .
H1BA H 0.205088 0.775186 0.049834 0.069 Uiso 1 1 calc R U . . .
H1BB H 0.123326 0.756401 -0.025420 0.069 Uiso 1 1 calc R U . . .
H1BC H 0.151126 0.753151 -0.101460 0.069 Uiso 1 1 calc R U . . .
C1B' C 0.2944(3) 0.74973(12) 0.5890(5) 0.0386(10) Uani 1 1 d . . . . .
H1BD H 0.300788 0.773400 0.558288 0.058 Uiso 1 1 calc R U . . .
H1BE H 0.324315 0.752038 0.690806 0.058 Uiso 1 1 calc R U . . .
H1BF H 0.238545 0.745945 0.529798 0.058 Uiso 1 1 calc R U . . .
C8B C 0.2834(3) 0.59588(12) -0.3235(5) 0.0350(9) Uani 1 1 d . . . . .
H8B H 0.317919 0.574341 -0.281803 0.042 Uiso 1 1 calc R U . . .
C2A C 0.5652(3) 0.63302(12) 0.6246(7) 0.0372(11) Uani 1 1 d . . . . .
C24S C 1.0113(3) 0.61836(14) 0.7240(5) 0.0417(10) Uani 1 1 d . . . . .
C2B C 0.3985(3) 0.59095(13) 0.1835(5) 0.0388(10) Uani 1 1 d . . . . .
H2BA H 0.383220 0.595206 0.093781 0.058 Uiso 1 1 calc R U . . .
H2BB H 0.406727 0.563234 0.205793 0.058 Uiso 1 1 calc R U . . .
H2BC H 0.447376 0.604986 0.262688 0.058 Uiso 1 1 calc R U . . .
C8A C 0.8203(3) 0.70039(12) 0.8534(6) 0.0402(11) Uani 1 1 d . . . . .
H8A H 0.784691 0.721431 0.811831 0.048 Uiso 1 1 calc R U . . .
C15B C 0.3598(3) 0.72730(13) 1.0446(6) 0.0439(11) Uani 1 1 d . . . . .
H15B H 0.316206 0.744425 0.990685 0.053 Uiso 1 1 calc R U . . .
C10A C 0.9528(3) 0.67851(13) 1.0038(5) 0.0384(10) Uani 1 1 d . . . . .
H10A H 1.006655 0.683743 1.062604 0.046 Uiso 1 1 calc R U . . .
C12S C 0.9037(3) 0.55227(14) 0.5599(6) 0.0427(11) Uani 1 1 d . . . . .
C13B C 0.0766(3) 0.71121(15) -0.6173(6) 0.0479(12) Uani 1 1 d . . . . .
H13B H 0.076423 0.710004 -0.688062 0.058 Uiso 1 1 calc R U . . .
C17B C 0.4399(3) 0.68510(12) 1.0567(5) 0.0347(9) Uani 1 1 d . . . . .
C1 C 0.1294(3) 0.69093(13) -0.3872(5) 0.0380(10) Uani 1 1 d . . . . .
C9A C 0.8992(3) 0.70833(12) 0.9435(6) 0.0428(11) Uani 1 1 d . . . . .
H9A H 0.916620 0.734414 0.964086 0.051 Uiso 1 1 calc R U . . .
C13A C 1.0463(3) 0.59499(14) 1.1354(6) 0.0422(11) Uani 1 1 d . . . . .
H13A H 1.084196 0.614812 1.176119 0.051 Uiso 1 1 calc R U . . .
C15A C 1.0142(3) 0.52815(14) 1.1179(6) 0.0423(11) Uani 1 1 d . . . . .
H15A H 1.031243 0.502152 1.148355 0.051 Uiso 1 1 calc R U . . .
C12B C 0.4868(3) 0.67916(14) 1.2035(5) 0.0406(10) Uani 1 1 d . . . . .
C2 C 0.1284(3) 0.68812(13) -0.4919(5) 0.0355(9) Uani 1 1 d . . . . .
C2B' C 0.4580(4) 0.56436(13) 0.7312(6) 0.0461(12) Uani 1 1 d . . . . .
H2BD H 0.480779 0.564519 0.828427 0.069 Uiso 1 1 calc R U . . .
H2BE H 0.491115 0.548757 0.731324 0.069 Uiso 1 1 calc R U . . .
H2BF H 0.404986 0.553246 0.662939 0.069 Uiso 1 1 calc R U . . .
C6S C 0.9634(2) 0.59202(10) 0.4637(3) 0.0447(11) Uani 1 1 d G . . . .
C10S C 1.01999(18) 0.59089(11) 0.4648(4) 0.0601(16) Uani 1 1 d G . . . .
H10S H 1.068758 0.578213 0.541294 0.072 Uiso 1 1 calc R U . . .
C9S C 1.0052(2) 0.60833(14) 0.3540(5) 0.082(3) Uani 1 1 d G . . . .
H9S H 1.043860 0.607557 0.354739 0.098 Uiso 1 1 calc R U . . .
C11S C 0.9338(3) 0.62688(13) 0.2421(4) 0.079(2) Uani 1 1 d G . . . .
H11S H 0.923728 0.638795 0.166348 0.095 Uiso 1 1 calc R U . . .
C8S C 0.8773(2) 0.62801(12) 0.2410(4) 0.0646(16) Uani 1 1 d G . . . .
H8S H 0.828495 0.640689 0.164510 0.077 Uiso 1 1 calc R U . . .
C7S C 0.89206(18) 0.61058(11) 0.3518(4) 0.0502(12) Uani 1 1 d G . . . .
H7S H 0.853392 0.611344 0.351064 0.060 Uiso 1 1 calc R U . . .
C14A C 1.0699(3) 0.55712(15) 1.1790(6) 0.0445(11) Uani 1 1 d . . . . .
H14A H 1.124306 0.550820 1.250941 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0268(4) 0.73736(17) -0.5308(6) 0.0581(15) Uani 1 1 d . . . . .
H3 H -0.009029 0.754150 -0.545907 0.070 Uiso 1 1 calc R U . . .
C29S C 0.9781(4) 0.65376(17) 0.6561(7) 0.0564(14) Uani 1 1 d . . . . .
H29S H 0.945938 0.656530 0.555979 0.068 Uiso 1 1 calc R U . . .
C19S C 1.0611(3) 0.50525(16) 0.7398(6) 0.0507(12) Uani 1 1 d . . . . .
H19S H 1.010443 0.494759 0.684871 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0781(3) 0.71532(15) -0.4058(6) 0.0477(12) Uani 1 1 d . . . . .
H4 H 0.078199 0.716866 -0.335294 0.057 Uiso 1 1 calc R U . . .
C14S C 0.8228(3) 0.53669(16) 0.5931(7) 0.0531(14) Uani 1 1 d . . . . .
H14S H 0.808678 0.540408 0.641844 0.064 Uiso 1 1 calc R U . . .
C13S C 0.8832(3) 0.55813(15) 0.6321(6) 0.0448(11) Uani 1 1 d . . . . .
H13S H 0.910661 0.576721 0.707394 0.054 Uiso 1 1 calc R U . . .
C18S C 1.0693(3) 0.54432(15) 0.7292(6) 0.0465(12) Uani 1 1 d . . . . .
C1A C 0.7541(3) 0.45346(12) 0.7543(7) 0.0462(13) Uani 1 1 d . . . . .
H1AA H 0.735346 0.438279 0.672603 0.069 Uiso 1 1 calc R U . . .
H1AB H 0.769075 0.435972 0.828365 0.069 Uiso 1 1 calc R U . . .
H1AC H 0.799851 0.468841 0.795368 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4688(3) 0.69736(15) 1.2692(6) 0.0460(12) Uani 1 1 d . . . . .
H5 H 0.500640 0.693091 1.368616 0.055 Uiso 1 1 calc R U . . .
C26S C 1.0741(3) 0.64733(19) 0.9500(6) 0.0557(14) Uani 1 1 d . . . . .
C21S C 1.2010(4) 0.4974(2) 0.9116(8) 0.076(2) Uani 1 1 d . . . . .
H21S H 1.246267 0.481399 0.975733 0.092 Uiso 1 1 calc R U . . .
C15S C 0.7832(4) 0.50989(18) 0.4830(8) 0.0657(18) Uani 1 1 d . . . . .
H15S H 0.742223 0.494935 0.457157 0.079 Uiso 1 1 calc R U . . .
C6 C 0.0261(4) 0.73569(17) -0.6342(6) 0.0583(15) Uani 1 1 d . . . . .
H6 H -0.009410 0.751536 -0.717830 0.070 Uiso 1 1 calc R U . . .
C16S C 0.8623(4) 0.52574(18) 0.4477(7) 0.0587(15) Uani 1 1 d . . . . .
H16S H 0.875174 0.522127 0.396921 0.070 Uiso 1 1 calc R U . . .
C28S C 0.9928(4) 0.68547(18) 0.7381(8) 0.0664(17) Uani 1 1 d . . . . .
H28S H 0.970314 0.709937 0.693020 0.080 Uiso 1 1 calc R U . . .
C17S C 0.8021(4) 0.5046(2) 0.4102(8) 0.0721(19) Uani 1 1 d . . . . .
H17S H 0.773830 0.486250 0.333778 0.086 Uiso 1 1 calc R U . . .
C20S C 1.1269(4) 0.48154(18) 0.8308(7) 0.0630(16) Uani 1 1 d . . . . .
H20S H 1.121598 0.454751 0.837916 0.076 Uiso 1 1 calc R U . . .
C27S C 1.0388(4) 0.68146(18) 0.8808(7) 0.0573(14) Uani 1 1 d . . . . .
H27S H 1.046589 0.703035 0.933767 0.069 Uiso 1 1 calc R U . . .
C23S C 1.1442(3) 0.55964(18) 0.8089(8) 0.0648(18) Uani 1 1 d . . . . .
H23S H 1.149947 0.586229 0.800185 0.078 Uiso 1 1 calc R U . . .
C22S C 1.2095(4) 0.5358(2) 0.8999(9) 0.082(2) Uani 1 1 d . . . . .
H22S H 1.260306 0.546090 0.954398 0.098 Uiso 1 1 calc R U . . .
C6B' C 0.5351(4) 0.6419(2) 1.1409(6) 0.0594(16) Uani 1 1 d . . . . .
C3B' C 0.3698(2) 0.68944(10) 0.6667(4) 0.0259(8) Uani 1 1 d . . . . .
O1S O 0.1217(2) 0.72631(10) 0.1959(5) 0.0495(9) Uani 1 1 d . . . . .
O2S O 0.7061(3) 0.6427(2) 0.1256(6) 0.0969(18) Uani 1 1 d . . . . .
C1S C 0.1096(3) 0.76590(14) 0.1904(6) 0.0456(11) Uani 1 1 d . . . . .
H1SA H 0.053043 0.771091 0.120186 0.068 Uiso 1 1 calc R U . . .
H1SB H 0.130979 0.779492 0.161170 0.068 Uiso 1 1 calc R U . . .
H1SC H 0.136157 0.774993 0.286102 0.068 Uiso 1 1 calc R U . . .
C4S C 0.6798(7) 0.6826(3) 0.1021(16) 0.136(5) Uani 1 1 d . . . . .
H4SA H 0.624118 0.683572 0.049167 0.163 Uiso 1 1 calc R U . . .
H4SB H 0.685555 0.697127 0.046963 0.163 Uiso 1 1 calc R U . . .
C3S C 0.6622(6) 0.6199(6) -0.0065(10) 0.195(9) Uani 1 1 d . . . . .
H3SA H 0.678222 0.627816 -0.052788 0.234 Uiso 1 1 calc R U . . .
H3SB H 0.605234 0.625094 -0.075376 0.234 Uiso 1 1 calc R U . . .
C2S C 0.6771(8) 0.5768(5) 0.026(2) 0.239(13) Uani 1 1 d . . . . .
H2SA H 0.640023 0.562180 -0.064511 0.359 Uiso 1 1 calc R U . . .
H2SB H 0.669878 0.569700 0.086326 0.359 Uiso 1 1 calc R U . . .
H2SC H 0.731094 0.570742 0.077862 0.359 Uiso 1 1 calc R U . . .
C5S C 0.7331(9) 0.6985(4) 0.2520(19) 0.185(8) Uani 1 1 d . . . . .
H5SA H 0.715075 0.724414 0.247053 0.278 Uiso 1 1 calc R U . . .
H5SB H 0.786909 0.700132 0.298050 0.278 Uiso 1 1 calc R U . . .
H5SC H 0.732101 0.681487 0.308764 0.278 Uiso 1 1 calc R U . . .
C10 C 0.5369(18) 0.6406(8) 1.251(3) 0.041(6) Uani 0.260(14) 1 d . . P A 2
C13 C 0.5929(15) 0.6215(9) 1.378(2) 0.048(6) Uani 0.260(14) 1 d . . P A 2
H13 H 0.603573 0.629331 1.458035 0.057 Uiso 0.260(14) 1 calc R U P A 2
C7B' C 0.5650(12) 0.6021(7) 1.143(2) 0.033(5) Uani 0.260(14) 1 d . . P A 2
H7B' H 0.546489 0.591742 1.057062 0.039 Uiso 0.260(14) 1 calc R U P A 2
C9B' C 0.6349(15) 0.5909(7) 1.394(3) 0.054(6) Uiso 0.260(14) 1 d . . P A 2
H9B' H 0.671940 0.576804 1.482063 0.065 Uiso 0.260(14) 1 calc R U P A 2
C8B' C 0.6200(15) 0.5817(7) 1.274(3) 0.055(6) Uiso 0.260(14) 1 d . . P A 2
H8B' H 0.648171 0.560955 1.282228 0.065 Uiso 0.260(14) 1 calc R U P A 2
C14 C 0.6157(7) 0.6415(4) 1.3991(10) 0.062(3) Uani 0.740(14) 1 d . . P A 1
H14 H 0.623629 0.648233 1.477279 0.074 Uiso 0.740(14) 1 calc R U P A 1
C15 C 0.5497(6) 0.6552(3) 1.2581(11) 0.040(2) Uani 0.740(14) 1 d . . P A 1
C16 C 0.5934(6) 0.6220(3) 1.1662(9) 0.058(3) Uani 0.740(14) 1 d . . P A 1
H16 H 0.590141 0.618398 1.092075 0.070 Uiso 0.740(14) 1 calc R U P A 1
C17 C 0.6687(7) 0.6179(4) 1.4202(10) 0.092(5) Uani 0.740(14) 1 d . . P A 1
H17 H 0.713916 0.608539 1.514329 0.110 Uiso 0.740(14) 1 calc R U P A 1
C18 C 0.6566(6) 0.6079(4) 1.3056(10) 0.088(5) Uani 0.740(14) 1 d . . P A 1
H18 H 0.692681 0.590736 1.322720 0.105 Uiso 0.740(14) 1 calc R U P A 1
O3S O 0.500000 0.500000 0.000000 0.151(11) Uani 0.5 2 d S . P B 1
O4S O 0.5658(15) 0.4767(4) 0.983(2) 0.191(11) Uani 0.5 1 d . . P C 2
C25S C 1.0601(3) 0.61511(16) 0.8708(6) 0.0470(12) Uani 1 1 d . . . . .
H25S H 1.084045 0.590998 0.918010 0.056 Uiso 1 1 calc R U . . .
H3B' H 0.438(3) 0.5906(12) 0.534(3) 0.070 Uiso 1 1 d D U . . .
H1S H 0.163(4) 0.7250(16) 0.214(6) 0.044(15) Uiso 1 1 d . . . . .
H2AA H 0.556(4) 0.6380(16) 0.671(7) 0.047(17) Uiso 1 1 d . . . . .
H2AB H 0.529(4) 0.6431(18) 0.538(8) 0.054(17) Uiso 1 1 d . . . . .
H2AC H 0.610(5) 0.644(2) 0.660(8) 0.07(2) Uiso 1 1 d . . . . .
H3A H 0.627(5) 0.4390(13) 0.669(9) 0.108 Uiso 1 1 d D 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
U1A O1A 1.782(3) 3_666 ?
U1A O1A 1.782(3) . ?
U1A O3A 2.477(3) 3_666 ?
U1A O3A 2.477(3) . ?
U1A O4A 2.480(2) 3_666 ?
U1A O4A 2.480(2) . ?
U1A N3A 2.531(3) . ?
U1A N3A 2.531(3) 3_666 ?
U1B O4B 2.585(3) . ?
U1B O2B 1.781(3) . ?
U1B O3B' 2.621(3) . ?
U1B O4B' 2.325(3) . ?
U1B O1B 1.780(3) . ?
U1B O3B 2.356(3) . ?
U1B N3B' 2.550(3) . ?
U1B N3B 2.550(3) . ?
P1S C24S 1.794(5) . ?
P1S C12S 1.793(5) . ?
P1S C6S 1.785(3) . ?
P1S C18S 1.795(5) . ?
O4B N2B 1.415(4) . ?
O3B' N1B' 1.421(4) . ?
O3B' H3B' 0.877(10) . ?
O3A N1A 1.377(4) . ?
O3A H3A 0.88(2) . ?
O4B' N2B' 1.369(4) . ?
O4A N2A 1.379(4) . ?
N5A C4A 1.357(5) . ?
N5A C5A 1.320(5) . ?
N2A C4A 1.315(5) . ?
N2A C2A 1.450(5) . ?
O3B N1B 1.365(4) . ?
N3B' C4B' 1.336(5) . ?
N3B' C3B' 1.364(5) . ?
N4A C5A 1.335(5) . ?
N4A C3A 1.360(5) . ?
N6B C6B 1.422(5) . ?
N6B C5B 1.386(6) . ?
N6B C1 1.426(5) . ?
N1B' C4B' 1.368(5) . ?
N1B' C2B' 1.452(5) . ?
N3B C3B 1.365(5) . ?
N3B C4B 1.325(5) . ?
N2B C4B 1.360(5) . ?
N2B C2B 1.453(5) . ?
N6A C5A 1.397(5) . ?
N6A C6A 1.419(5) . ?
N6A C17A 1.424(5) . ?
N5B' C5B' 1.316(6) . ?
N5B' C3B' 1.356(5) . ?
N3A C4A 1.346(5) . ?
N3A C3A 1.355(5) . ?
N5B C5B 1.339(5) . ?
N5B C4B 1.341(5) . ?
N1B C3B 1.311(5) . ?
N1B C1B 1.450(5) . ?
N6B' C5B' 1.392(6) . ?
N6B' C17B 1.416(6) . ?
N6B' C6B' 1.405(7) . ?
N4B C3B 1.351(5) . ?
N4B C5B 1.323(5) . ?
N2B' C1B' 1.451(5) . ?
N2B' C3B' 1.315(5) . ?
N4B' C5B' 1.352(5) . ?
N4B' C4B' 1.336(5) . ?
C3A N1A 1.317(5) . ?
C6A C7A 1.402(6) . ?
C6A C11A 1.401(6) . ?
C6B C11B 1.411(6) . ?
C6B C7B 1.384(6) . ?
N1A C1A 1.438(5) . ?
C17A C12A 1.406(6) . ?
C17A C16A 1.388(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.388(6) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.380(7) . ?
C9B C8B 1.388(7) . ?
C12A C11A 1.441(6) . ?
C12A C13A 1.389(6) . ?
C11B C10B 1.388(6) . ?
C11B C2 1.443(6) . ?
C11A C10A 1.404(6) . ?
C10B H10B 0.9500 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.384(7) . ?
C16B C17B 1.390(7) . ?
C16A H16A 0.9500 . ?
C16A C15A 1.395(6) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.387(8) . ?
C14B C5 1.363(8) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.395(6) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B' H1BD 0.9800 . ?
C1B' H1BE 0.9800 . ?
C1B' H1BF 0.9800 . ?
C8B H8B 0.9500 . ?
C2A H2AA 0.83(7) . ?
C2A H2AB 0.88(7) . ?
C2A H2AC 0.92(8) . ?
C24S C29S 1.384(8) . ?
C24S C25S 1.383(7) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C8A H8A 0.9500 . ?
C8A C9A 1.382(7) . ?
C15B H15B 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C9A 1.384(7) . ?
C12S C13S 1.400(8) . ?
C12S C16S 1.387(8) . ?
C13B H13B 0.9500 . ?
C13B C2 1.410(6) . ?
C13B C6 1.385(8) . ?
C17B C12B 1.402(7) . ?
C1 C2 1.395(7) . ?
C1 C4 1.386(7) . ?
C9A H9A 0.9500 . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(7) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.390(7) . ?
C12B C5 1.395(7) . ?
C12B C10 1.60(3) . ?
C12B C15 1.410(12) . ?
C2B' H2BD 0.9800 . ?
C2B' H2BE 0.9800 . ?
C2B' H2BF 0.9800 . ?
C6S C10S 1.3900 . ?
C6S C7S 1.3900 . ?
C10S H10S 0.9500 . ?
C10S C9S 1.3900 . ?
C9S H9S 0.9500 . ?
C9S C11S 1.3900 . ?
C11S H11S 0.9500 . ?
C11S C8S 1.3900 . ?
C8S H8S 0.9500 . ?
C8S C7S 1.3900 . ?
C7S H7S 0.9500 . ?
C14A H14A 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
C3 C6 1.382(8) . ?
C29S H29S 0.9500 . ?
C29S C28S 1.403(8) . ?
C19S H19S 0.9500 . ?
C19S C18S 1.388(8) . ?
C19S C20S 1.387(9) . ?
C4 H4 0.9500 . ?
C14S H14S 0.9500 . ?
C14S C13S 1.387(8) . ?
C14S C15S 1.381(10) . ?
C13S H13S 0.9500 . ?
C18S C23S 1.406(8) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C5 H5 0.9500 . ?
C26S C27S 1.356(9) . ?
C26S C25S 1.400(8) . ?
C21S H21S 0.9500 . ?
C21S C20S 1.395(11) . ?
C21S C22S 1.370(11) . ?
C15S H15S 0.9500 . ?
C15S C17S 1.373(11) . ?
C6 H6 0.9500 . ?
C16S H16S 0.9500 . ?
C16S C17S 1.384(8) . ?
C28S H28S 0.9500 . ?
C28S C27S 1.353(9) . ?
C17S H17S 0.9500 . ?
C20S H20S 0.9500 . ?
C27S H27S 0.9500 . ?
C23S H23S 0.9500 . ?
C23S C22S 1.382(10) . ?
C22S H22S 0.9500 . ?
C6B' C10 1.45(3) . ?
C6B' C7B' 1.55(2) . ?
C6B' C15 1.417(11) . ?
C6B' C16 1.397(10) . ?
O1S C1S 1.391(6) . ?
O1S H1S 0.86(6) . ?
O2S C4S 1.456(12) . ?
O2S C3S 1.471(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.500(19) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C2S 1.52(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C10 C13 1.35(4) . ?
C13 H13 0.9500 . ?
C13 C9B' 1.38(3) . ?
C7B' H7B' 0.9500 . ?
C7B' C8B' 1.41(3) . ?
C9B' H9B' 0.9500 . ?
C9B' C8B' 1.41(3) . ?
C8B' H8B' 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.411(14) . ?
C14 C17 1.387(14) . ?
C16 H16 0.9500 . ?
C16 C18 1.394(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(14) . ?
C18 H18 0.9500 . ?
C25S H25S 0.9500 . ?

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
O1A U1A O1A 180.0(2) 3_666 . ?
O1A U1A O3A 91.39(11) . 3_666 ?
O1A U1A O3A 88.61(11) 3_666 3_666 ?
O1A U1A O3A 88.61(11) . . ?
O1A U1A O3A 91.39(11) 3_666 . ?
O1A U1A O4A 86.63(11) . . ?
O1A U1A O4A 93.37(11) 3_666 . ?
O1A U1A O4A 93.36(11) . 3_666 ?
O1A U1A O4A 86.63(11) 3_666 3_666 ?
O1A U1A N3A 94.11(12) 3_666 3_666 ?
O1A U1A N3A 85.89(12) 3_666 . ?
O1A U1A N3A 94.12(12) . . ?
O1A U1A N3A 85.89(12) . 3_666 ?
O3A U1A O3A 180.00(12) . 3_666 ?
O3A U1A O4A 59.61(8) 3_666 . ?
O3A U1A O4A 120.39(8) . . ?
O3A U1A O4A 59.61(8) . 3_666 ?
O3A U1A O4A 120.39(8) 3_666 3_666 ?
O3A U1A N3A 119.30(9) 3_666 . ?
O3A U1A N3A 60.70(9) 3_666 3_666 ?
O3A U1A N3A 119.31(9) . 3_666 ?
O3A U1A N3A 60.69(9) . . ?
O4A U1A O4A 180.0 3_666 . ?
O4A U1A N3A 119.52(9) 3_666 . ?
O4A U1A N3A 60.49(9) . . ?
O4A U1A N3A 119.51(9) . 3_666 ?
O4A U1A N3A 60.48(9) 3_666 3_666 ?
N3A U1A N3A 180.0 3_666 . ?
O4B U1B O3B' 57.48(8) . . ?
O2B U1B O4B 88.84(10) . . ?
O2B U1B O3B' 85.67(10) . . ?
O2B U1B O4B' 91.32(11) . . ?
O2B U1B O3B 91.62(11) . . ?
O2B U1B N3B' 90.23(12) . . ?
O2B U1B N3B 89.16(12) . . ?
O4B' U1B O4B 177.94(9) . . ?
O4B' U1B O3B' 120.48(9) . . ?
O4B' U1B O3B 61.40(10) . . ?
O4B' U1B N3B' 62.68(10) . . ?
O4B' U1B N3B 123.46(9) . . ?
O1B U1B O4B 87.04(10) . . ?
O1B U1B O2B 175.30(11) . . ?
O1B U1B O3B' 90.20(10) . . ?
O1B U1B O4B' 92.72(11) . . ?
O1B U1B O3B 92.43(11) . . ?
O1B U1B N3B' 89.48(12) . . ?
O1B U1B N3B 90.62(12) . . ?
O3B U1B O4B 120.65(9) . . ?
O3B U1B O3B' 176.70(9) . . ?
O3B U1B N3B' 124.08(10) . . ?
O3B U1B N3B 62.07(9) . . ?
N3B' U1B O4B 115.26(9) . . ?
N3B' U1B O3B' 57.91(9) . . ?
N3B' U1B N3B 173.84(9) . . ?
N3B U1B O4B 58.60(9) . . ?
N3B U1B O3B' 115.93(9) . . ?
C24S P1S C18S 108.4(2) . . ?
C12S P1S C24S 110.0(2) . . ?
C12S P1S C18S 108.5(2) . . ?
C6S P1S C24S 109.0(2) . . ?
C6S P1S C12S 109.5(2) . . ?
C6S P1S C18S 111.5(2) . . ?
N2B O4B U1B 124.74(19) . . ?
U1B O3B' H3B' 123.7(16) . . ?
N1B' O3B' U1B 124.71(19) . . ?
N1B' O3B' H3B' 106.7(15) . . ?
U1A O3A H3A 120(6) . . ?
N1A O3A U1A 122.69(19) . . ?
N1A O3A H3A 113(6) . . ?
N2B' O4B' U1B 125.5(2) . . ?
N2A O4A U1A 122.3(2) . . ?
C5A N5A C4A 113.7(3) . . ?
O4A N2A C2A 116.4(3) . . ?
C4A N2A O4A 117.5(3) . . ?
C4A N2A C2A 126.1(3) . . ?
N1B O3B U1B 125.4(2) . . ?
C4B' N3B' U1B 128.3(2) . . ?
C4B' N3B' C3B' 112.9(3) . . ?
C3B' N3B' U1B 118.4(2) . . ?
C5A N4A C3A 113.2(3) . . ?
C6B N6B C1 107.8(4) . . ?
C5B N6B C6B 125.8(4) . . ?
C5B N6B C1 125.2(4) . . ?
O3B' N1B' C2B' 112.2(3) . . ?
C4B' N1B' O3B' 111.6(3) . . ?
C4B' N1B' C2B' 120.1(4) . . ?
C3B N3B U1B 119.2(2) . . ?
C4B N3B U1B 126.4(2) . . ?
C4B N3B C3B 113.9(3) . . ?
O4B N2B C2B 112.2(3) . . ?
C4B N2B O4B 111.9(3) . . ?
C4B N2B C2B 121.3(3) . . ?
C5A N6A C6A 126.3(3) . . ?
C5A N6A C17A 125.9(3) . . ?
C6A N6A C17A 107.6(3) . . ?
C5B' N5B' C3B' 114.2(3) . . ?
C4A N3A U1A 122.9(2) . . ?
C4A N3A C3A 114.1(3) . . ?
C3A N3A U1A 122.1(2) . . ?
C5B N5B C4B 113.6(3) . . ?
O3B N1B C1B 116.4(3) . . ?
C3B N1B O3B 117.8(3) . . ?
C3B N1B C1B 125.4(4) . . ?
C5B' N6B' C17B 125.7(4) . . ?
C5B' N6B' C6B' 126.5(4) . . ?
C6B' N6B' C17B 107.6(4) . . ?
C5B N4B C3B 114.1(3) . . ?
O4B' N2B' C1B' 115.7(3) . . ?
C3B' N2B' O4B' 118.1(3) . . ?
C3B' N2B' C1B' 126.1(4) . . ?
N2A C4A N5A 119.3(3) . . ?
N2A C4A N3A 115.2(3) . . ?
N3A C4A N5A 125.5(3) . . ?
C4B' N4B' C5B' 113.1(3) . . ?
N5A C5A N4A 127.9(3) . . ?
N5A C5A N6A 116.9(3) . . ?
N4A C5A N6A 115.1(3) . . ?
N3A C3A N4A 125.3(3) . . ?
N1A C3A N4A 118.9(3) . . ?
N1A C3A N3A 115.7(3) . . ?
C7A C6A N6A 130.6(4) . . ?
C11A C6A N6A 108.6(3) . . ?
C11A C6A C7A 120.8(4) . . ?
N5B' C5B' N6B' 116.3(4) . . ?
N5B' C5B' N4B' 126.8(4) . . ?
N4B' C5B' N6B' 116.9(4) . . ?
N1B C3B N3B 115.5(4) . . ?
N1B C3B N4B 119.8(3) . . ?
N4B C3B N3B 124.7(3) . . ?
C11B C6B N6B 108.2(4) . . ?
C7B C6B N6B 131.2(4) . . ?
C7B C6B C11B 120.7(4) . . ?
O3A N1A C1A 116.8(3) . . ?
C3A N1A O3A 117.0(3) . . ?
C3A N1A C1A 126.2(3) . . ?
N3B' C4B' N1B' 116.8(4) . . ?
N4B' C4B' N3B' 127.5(3) . . ?
N4B' C4B' N1B' 115.7(3) . . ?
C12A C17A N6A 108.3(3) . . ?
C16A C17A N6A 130.9(4) . . ?
C16A C17A C12A 120.6(4) . . ?
N5B C5B N6B 116.4(4) . . ?
N4B C5B N6B 116.7(3) . . ?
N4B C5B N5B 126.9(4) . . ?
N3B C4B N2B 117.8(3) . . ?
N3B C4B N5B 126.6(3) . . ?
N5B C4B N2B 115.5(3) . . ?
C6A C7A H7A 121.5 . . ?
C8A C7A C6A 117.0(4) . . ?
C8A C7A H7A 121.5 . . ?
C10B C9B H9B 119.9 . . ?
C10B C9B C8B 120.3(4) . . ?
C8B C9B H9B 119.9 . . ?
C17A C12A C11A 107.6(4) . . ?
C13A C12A C17A 120.3(4) . . ?
C13A C12A C11A 131.9(4) . . ?
C6B C11B C2 107.4(4) . . ?
C10B C11B C6B 120.5(4) . . ?
C10B C11B C2 132.0(4) . . ?
C6A C11A C12A 107.8(3) . . ?
C6A C11A C10A 120.7(4) . . ?
C10A C11A C12A 131.4(4) . . ?
C9B C10B C11B 118.9(4) . . ?
C9B C10B H10B 120.5 . . ?
C11B C10B H10B 120.5 . . ?
C15B C16B H16B 121.3 . . ?
C15B C16B C17B 117.3(5) . . ?
C17B C16B H16B 121.3 . . ?
C17A C16A H16A 121.0 . . ?
C17A C16A C15A 118.0(4) . . ?
C15A C16A H16A 121.0 . . ?
C15B C14B H14B 120.3 . . ?
C5 C14B H14B 120.3 . . ?
C5 C14B C15B 119.4(4) . . ?
C6B C7B H7B 121.2 . . ?
C6B C7B C8B 117.6(4) . . ?
C8B C7B H7B 121.2 . . ?
N1B C1B H1BA 109.5 . . ?
N1B C1B H1BB 109.5 . . ?
N1B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N2B' C1B' H1BD 109.5 . . ?
N2B' C1B' H1BE 109.5 . . ?
N2B' C1B' H1BF 109.5 . . ?
H1BD C1B' H1BE 109.5 . . ?
H1BD C1B' H1BF 109.5 . . ?
H1BE C1B' H1BF 109.5 . . ?
C9B C8B C7B 121.9(4) . . ?
C9B C8B H8B 119.0 . . ?
C7B C8B H8B 119.0 . . ?
N2A C2A H2AA 109(4) . . ?
N2A C2A H2AB 114(4) . . ?
N2A C2A H2AC 106(4) . . ?
H2AA C2A H2AB 111(6) . . ?
H2AA C2A H2AC 115(6) . . ?
H2AB C2A H2AC 102(6) . . ?
C29S C24S P1S 119.2(4) . . ?
C25S C24S P1S 120.8(4) . . ?
C25S C24S C29S 119.9(5) . . ?
N2B C2B H2BA 109.5 . . ?
N2B C2B H2BB 109.5 . . ?
N2B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C7A C8A H8A 118.6 . . ?
C9A C8A C7A 122.8(4) . . ?
C9A C8A H8A 118.6 . . ?
C16B C15B C14B 123.0(5) . . ?
C16B C15B H15B 118.5 . . ?
C14B C15B H15B 118.5 . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A C11A 118.2(4) . . ?
C9A C10A H10A 120.9 . . ?
C13S C12S P1S 120.5(4) . . ?
C16S C12S P1S 119.5(4) . . ?
C16S C12S C13S 119.9(5) . . ?
C2 C13B H13B 121.1 . . ?
C6 C13B H13B 121.1 . . ?
C6 C13B C2 117.8(5) . . ?
C16B C17B N6B' 130.9(4) . . ?
C16B C17B C12B 120.1(4) . . ?
C12B C17B N6B' 108.9(4) . . ?
C2 C1 N6B 108.3(4) . . ?
C4 C1 N6B 130.3(4) . . ?
C4 C1 C2 121.2(4) . . ?
C8A C9A C10A 120.4(4) . . ?
C8A C9A H9A 119.8 . . ?
C10A C9A H9A 119.8 . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A C12A 119.5(4) . . ?
C14A C13A H13A 120.3 . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A C16A 121.7(4) . . ?
C14A C15A H15A 119.2 . . ?
C17B C12B C10 106.8(12) . . ?
C17B C12B C15 106.7(5) . . ?
C5 C12B C17B 120.7(5) . . ?
C5 C12B C10 129.4(12) . . ?
C5 C12B C15 132.4(6) . . ?
C13B C2 C11B 131.3(5) . . ?
C1 C2 C11B 108.2(4) . . ?
C1 C2 C13B 120.4(5) . . ?
N1B' C2B' H2BD 109.5 . . ?
N1B' C2B' H2BE 109.5 . . ?
N1B' C2B' H2BF 109.5 . . ?
H2BD C2B' H2BE 109.5 . . ?
H2BD C2B' H2BF 109.5 . . ?
H2BE C2B' H2BF 109.5 . . ?
C10S C6S P1S 120.5(2) . . ?
C10S C6S C7S 120.0 . . ?
C7S C6S P1S 118.7(2) . . ?
C6S C10S H10S 120.0 . . ?
C6S C10S C9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C11S C9S C10S 120.0 . . ?
C11S C9S H9S 120.0 . . ?
C9S C11S H11S 120.0 . . ?
C9S C11S C8S 120.0 . . ?
C8S C11S H11S 120.0 . . ?
C11S C8S H8S 120.0 . . ?
C7S C8S C11S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C8S C7S C6S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C13A C14A C15A 120.1(4) . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C4 C3 H3 119.0 . . ?
C6 C3 H3 119.0 . . ?
C6 C3 C4 122.1(5) . . ?
C24S C29S H29S 120.6 . . ?
C24S C29S C28S 118.8(6) . . ?
C28S C29S H29S 120.6 . . ?
C18S C19S H19S 120.0 . . ?
C20S C19S H19S 120.0 . . ?
C20S C19S C18S 120.0(6) . . ?
C1 C4 H4 121.2 . . ?
C3 C4 C1 117.6(5) . . ?
C3 C4 H4 121.2 . . ?
C13S C14S H14S 120.2 . . ?
C15S C14S H14S 120.2 . . ?
C15S C14S C13S 119.5(6) . . ?
C12S C13S H13S 120.1 . . ?
C14S C13S C12S 119.7(5) . . ?
C14S C13S H13S 120.1 . . ?
C19S C18S P1S 122.1(4) . . ?
C19S C18S C23S 119.9(5) . . ?
C23S C18S P1S 118.1(4) . . ?
N1A C1A H1AA 109.5 . . ?
N1A C1A H1AB 109.5 . . ?
N1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C14B C5 C12B 119.3(5) . . ?
C14B C5 H5 120.3 . . ?
C12B C5 H5 120.3 . . ?
C27S C26S C25S 119.3(6) . . ?
C20S C21S H21S 119.4 . . ?
C22S C21S H21S 119.4 . . ?
C22S C21S C20S 121.1(6) . . ?
C14S C15S H15S 119.5 . . ?
C17S C15S C14S 120.9(6) . . ?
C17S C15S H15S 119.5 . . ?
C13B C6 H6 119.6 . . ?
C3 C6 C13B 120.8(5) . . ?
C3 C6 H6 119.6 . . ?
C12S C16S H16S 120.2 . . ?
C17S C16S C12S 119.6(6) . . ?
C17S C16S H16S 120.2 . . ?
C29S C28S H28S 119.8 . . ?
C27S C28S C29S 120.5(6) . . ?
C27S C28S H28S 119.8 . . ?
C15S C17S C16S 120.3(6) . . ?
C15S C17S H17S 119.9 . . ?
C16S C17S H17S 119.9 . . ?
C19S C20S C21S 119.3(6) . . ?
C19S C20S H20S 120.4 . . ?
C21S C20S H20S 120.4 . . ?
C26S C27S H27S 119.3 . . ?
C28S C27S C26S 121.5(5) . . ?
C28S C27S H27S 119.3 . . ?
C18S C23S H23S 120.1 . . ?
C22S C23S C18S 119.7(6) . . ?
C22S C23S H23S 120.1 . . ?
C21S C22S C23S 120.0(7) . . ?
C21S C22S H22S 120.0 . . ?
C23S C22S H22S 120.0 . . ?
N6B' C6B' C10 111.8(13) . . ?
N6B' C6B' C7B' 125.8(8) . . ?
N6B' C6B' C15 107.2(6) . . ?
C10 C6B' C7B' 107.3(14) . . ?
C16 C6B' N6B' 129.6(6) . . ?
C16 C6B' C15 120.4(7) . . ?
N5B' C3B' N3B' 125.3(4) . . ?
N2B' C3B' N3B' 115.3(4) . . ?
N2B' C3B' N5B' 119.4(3) . . ?
C1S O1S H1S 103(4) . . ?
C4S O2S C3S 115.2(11) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S C4S H4SA 111.0 . . ?
O2S C4S H4SB 111.0 . . ?
O2S C4S C5S 103.8(10) . . ?
H4SA C4S H4SB 109.0 . . ?
C5S C4S H4SA 111.0 . . ?
C5S C4S H4SB 111.0 . . ?
O2S C3S H3SA 109.3 . . ?
O2S C3S H3SB 109.3 . . ?
O2S C3S C2S 111.4(11) . . ?
H3SA C3S H3SB 108.0 . . ?
C2S C3S H3SA 109.3 . . ?
C2S C3S H3SB 109.3 . . ?
C3S C2S H2SA 109.5 . . ?
C3S C2S H2SB 109.5 . . ?
C3S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C6B' C10 C12B 97.5(16) . . ?
C13 C10 C12B 134(3) . . ?
C13 C10 C6B' 123(3) . . ?
C10 C13 H13 118.8 . . ?
C10 C13 C9B' 122(2) . . ?
C9B' C13 H13 118.8 . . ?
C6B' C7B' H7B' 120.7 . . ?
C8B' C7B' C6B' 118.5(16) . . ?
C8B' C7B' H7B' 120.7 . . ?
C13 C9B' H9B' 121.7 . . ?
C13 C9B' C8B' 117(2) . . ?
C8B' C9B' H9B' 121.7 . . ?
C7B' C8B' C9B' 123(2) . . ?
C7B' C8B' H8B' 118.7 . . ?
C9B' C8B' H8B' 118.7 . . ?
C15 C14 H14 121.0 . . ?
C17 C14 H14 121.0 . . ?
C17 C14 C15 118.0(9) . . ?
C12B C15 C6B' 108.7(7) . . ?
C12B C15 C14 131.1(8) . . ?
C14 C15 C6B' 120.0(9) . . ?
C6B' C16 H16 121.7 . . ?
C18 C16 C6B' 116.7(8) . . ?
C18 C16 H16 121.7 . . ?
C14 C17 H17 119.6 . . ?
C18 C17 C14 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C18 H18 118.8 . . ?
C17 C18 C16 122.4(9) . . ?
C17 C18 H18 118.8 . . ?
C24S C25S C26S 120.0(5) . . ?
C24S C25S H25S 120.0 . . ?
C26S C25S H25S 120.0 . . ?

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
U1A O3A N1A C3A 10.7(5) . . . . ?
U1A O3A N1A C1A -168.2(4) . . . . ?
U1A O4A N2A C4A -11.2(5) . . . . ?
U1A O4A N2A C2A 167.9(3) . . . . ?
U1A N3A C4A N5A -171.7(3) . . . . ?
U1A N3A C4A N2A 9.3(5) . . . . ?
U1A N3A C3A N4A 168.0(3) . . . . ?
U1A N3A C3A N1A -11.0(5) . . . . ?
U1B O4B N2B C4B -1.0(4) . . . . ?
U1B O4B N2B C2B 139.3(3) . . . . ?
U1B O3B' N1B' C4B' 8.8(4) . . . . ?
U1B O3B' N1B' C2B' 146.9(3) . . . . ?
U1B O4B' N2B' C1B' -177.3(3) . . . . ?
U1B O4B' N2B' C3B' 0.7(5) . . . . ?
U1B O3B N1B C3B 2.7(5) . . . . ?
U1B O3B N1B C1B -170.9(3) . . . . ?
U1B N3B' C4B' N1B' 6.6(5) . . . . ?
U1B N3B' C4B' N4B' -175.1(3) . . . . ?
U1B N3B' C3B' N5B' 176.3(3) . . . . ?
U1B N3B' C3B' N2B' -3.9(4) . . . . ?
U1B N3B C3B N1B -0.8(5) . . . . ?
U1B N3B C3B N4B 178.4(3) . . . . ?
U1B N3B C4B N2B 8.6(5) . . . . ?
U1B N3B C4B N5B -174.1(3) . . . . ?
P1S C24S C29S C28S 175.1(5) . . . . ?
P1S C24S C25S C26S -175.4(4) . . . . ?
P1S C12S C13S C14S -174.9(4) . . . . ?
P1S C12S C16S C17S 174.9(5) . . . . ?
P1S C6S C10S C9S -170.0(3) . . . . ?
P1S C6S C7S C8S 170.2(3) . . . . ?
P1S C18S C23S C22S 177.5(6) . . . . ?
O4B N2B C4B N3B -4.5(5) . . . . ?
O4B N2B C4B N5B 178.0(3) . . . . ?
O3B' N1B' C4B' N3B' -9.1(5) . . . . ?
O3B' N1B' C4B' N4B' 172.4(3) . . . . ?
O4B' N2B' C3B' N3B' 2.2(5) . . . . ?
O4B' N2B' C3B' N5B' -178.0(3) . . . . ?
O4A N2A C4A N5A -178.0(4) . . . . ?
O4A N2A C4A N3A 1.1(6) . . . . ?
O3B N1B C3B N3B -1.0(6) . . . . ?
O3B N1B C3B N4B 179.8(4) . . . . ?
N4A C3A N1A O3A -178.7(4) . . . . ?
N4A C3A N1A C1A 0.2(7) . . . . ?
N6B C6B C11B C10B -179.6(4) . . . . ?
N6B C6B C11B C2 -2.2(5) . . . . ?
N6B C6B C7B C8B 177.7(4) . . . . ?
N6B C1 C2 C11B 1.5(5) . . . . ?
N6B C1 C2 C13B 178.0(4) . . . . ?
N6B C1 C4 C3 -175.9(5) . . . . ?
N6A C6A C7A C8A 177.4(4) . . . . ?
N6A C6A C11A C12A -2.1(5) . . . . ?
N6A C6A C11A C10A -179.0(4) . . . . ?
N6A C17A C12A C11A -0.2(5) . . . . ?
N6A C17A C12A C13A 174.9(4) . . . . ?
N6A C17A C16A C15A -173.4(5) . . . . ?
N3A C3A N1A O3A 0.4(6) . . . . ?
N3A C3A N1A C1A 179.2(5) . . . . ?
N6B' C17B C12B C5 -177.0(4) . . . . ?
N6B' C17B C12B C10 -15.2(11) . . . . ?
N6B' C17B C12B C15 6.0(7) . . . . ?
N6B' C6B' C10 C12B -26.2(17) . . . . ?
N6B' C6B' C10 C13 177(2) . . . . ?
N6B' C6B' C7B' C8B' -164.9(16) . . . . ?
N6B' C6B' C15 C12B 8.0(10) . . . . ?
N6B' C6B' C15 C14 -176.9(9) . . . . ?
N6B' C6B' C16 C18 174.3(10) . . . . ?
C4A N5A C5A N4A 0.2(6) . . . . ?
C4A N5A C5A N6A -179.9(4) . . . . ?
C4A N3A C3A N4A -1.2(6) . . . . ?
C4A N3A C3A N1A 179.8(4) . . . . ?
C5A N5A C4A N2A -177.9(4) . . . . ?
C5A N5A C4A N3A 3.1(6) . . . . ?
C5A N4A C3A N3A 3.9(6) . . . . ?
C5A N4A C3A N1A -177.1(4) . . . . ?
C5A N6A C6A C7A -0.2(7) . . . . ?
C5A N6A C6A C11A 177.9(4) . . . . ?
C5A N6A C17A C12A -177.0(4) . . . . ?
C5A N6A C17A C16A -2.7(8) . . . . ?
C3A N4A C5A N5A -3.4(7) . . . . ?
C3A N4A C5A N6A 176.7(4) . . . . ?
C3A N3A C4A N5A -2.6(6) . . . . ?
C3A N3A C4A N2A 178.4(4) . . . . ?
C6A N6A C5A N5A -12.9(6) . . . . ?
C6A N6A C5A N4A 167.1(4) . . . . ?
C6A N6A C17A C12A -1.1(5) . . . . ?
C6A N6A C17A C16A 173.2(5) . . . . ?
C6A C7A C8A C9A 0.2(8) . . . . ?
C6A C11A C10A C9A 2.3(7) . . . . ?
C5B' N5B' C3B' N3B' -1.5(6) . . . . ?
C5B' N5B' C3B' N2B' 178.7(4) . . . . ?
C5B' N6B' C17B C16B 6.4(8) . . . . ?
C5B' N6B' C17B C12B -176.6(4) . . . . ?
C5B' N6B' C6B' C10 -165.2(12) . . . . ?
C5B' N6B' C6B' C7B' -32.2(14) . . . . ?
C5B' N6B' C6B' C15 171.2(6) . . . . ?
C5B' N6B' C6B' C16 10.4(13) . . . . ?
C5B' N4B' C4B' N3B' 0.9(6) . . . . ?
C5B' N4B' C4B' N1B' 179.2(4) . . . . ?
C3B N3B C4B N2B 179.9(3) . . . . ?
C3B N3B C4B N5B -2.8(6) . . . . ?
C3B N4B C5B N6B -179.3(4) . . . . ?
C3B N4B C5B N5B 1.2(6) . . . . ?
C6B N6B C5B N5B -15.6(6) . . . . ?
C6B N6B C5B N4B 164.8(4) . . . . ?
C6B N6B C1 C2 -2.8(5) . . . . ?
C6B N6B C1 C4 172.5(5) . . . . ?
C6B C11B C10B C9B 2.3(6) . . . . ?
C6B C11B C2 C13B -175.6(5) . . . . ?
C6B C11B C2 C1 0.4(5) . . . . ?
C6B C7B C8B C9B 0.9(7) . . . . ?
C4B' N3B' C3B' N5B' 3.4(5) . . . . ?
C4B' N3B' C3B' N2B' -176.8(3) . . . . ?
C4B' N4B' C5B' N5B' 1.4(6) . . . . ?
C4B' N4B' C5B' N6B' -178.2(4) . . . . ?
C17A N6A C5A N5A 162.3(4) . . . . ?
C17A N6A C5A N4A -17.8(6) . . . . ?
C17A N6A C6A C7A -176.1(5) . . . . ?
C17A N6A C6A C11A 2.0(5) . . . . ?
C17A C12A C11A C6A 1.4(5) . . . . ?
C17A C12A C11A C10A 177.9(5) . . . . ?
C17A C12A C13A C14A -0.4(8) . . . . ?
C17A C16A C15A C14A 0.0(8) . . . . ?
C5B N6B C6B C11B -165.0(4) . . . . ?
C5B N6B C6B C7B 16.2(7) . . . . ?
C5B N6B C1 C2 165.4(4) . . . . ?
C5B N6B C1 C4 -19.4(8) . . . . ?
C5B N5B C4B N3B -1.0(6) . . . . ?
C5B N5B C4B N2B 176.4(4) . . . . ?
C5B N4B C3B N3B -5.6(6) . . . . ?
C5B N4B C3B N1B 173.5(4) . . . . ?
C4B N3B C3B N1B -172.8(4) . . . . ?
C4B N3B C3B N4B 6.4(6) . . . . ?
C4B N5B C5B N6B -177.6(4) . . . . ?
C4B N5B C5B N4B 1.9(6) . . . . ?
C7A C6A C11A C12A 176.2(4) . . . . ?
C7A C6A C11A C10A -0.7(7) . . . . ?
C7A C8A C9A C10A 1.4(9) . . . . ?
C12A C17A C16A C15A 0.4(7) . . . . ?
C12A C11A C10A C9A -173.8(5) . . . . ?
C12A C13A C14A C15A 0.8(8) . . . . ?
C11B C6B C7B C8B -0.9(6) . . . . ?
C11A C6A C7A C8A -0.5(7) . . . . ?
C11A C12A C13A C14A 173.2(5) . . . . ?
C11A C10A C9A C8A -2.6(8) . . . . ?
C10B C9B C8B C7B 0.7(7) . . . . ?
C10B C11B C2 C13B 1.4(9) . . . . ?
C10B C11B C2 C1 177.4(5) . . . . ?
C16B C17B C12B C5 0.3(7) . . . . ?
C16B C17B C12B C10 162.2(11) . . . . ?
C16B C17B C12B C15 -176.6(6) . . . . ?
C16A C17A C12A C11A -175.2(4) . . . . ?
C16A C17A C12A C13A -0.2(7) . . . . ?
C16A C15A C14A C13A -0.6(9) . . . . ?
C7B C6B C11B C10B -0.7(6) . . . . ?
C7B C6B C11B C2 176.8(4) . . . . ?
C1B N1B C3B N3B 171.9(4) . . . . ?
C1B N1B C3B N4B -7.3(7) . . . . ?
C1B' N2B' C3B' N3B' -179.9(4) . . . . ?
C1B' N2B' C3B' N5B' -0.1(6) . . . . ?
C8B C9B C10B C11B -2.3(6) . . . . ?
C2A N2A C4A N5A 3.0(7) . . . . ?
C2A N2A C4A N3A -177.9(5) . . . . ?
C24S P1S C12S C13S -20.2(5) . . . . ?
C24S P1S C12S C16S 163.3(5) . . . . ?
C24S P1S C6S C10S 96.6(3) . . . . ?
C24S P1S C6S C7S -73.5(3) . . . . ?
C24S P1S C18S C19S 130.3(5) . . . . ?
C24S P1S C18S C23S -48.6(6) . . . . ?
C24S C29S C28S C27S 0.2(11) . . . . ?
C2B N2B C4B N3B -140.7(4) . . . . ?
C2B N2B C4B N5B 41.7(5) . . . . ?
C15B C16B C17B N6B' 177.1(4) . . . . ?
C15B C16B C17B C12B 0.4(7) . . . . ?
C15B C14B C5 C12B -0.3(7) . . . . ?
C12S P1S C24S C29S -91.4(5) . . . . ?
C12S P1S C24S C25S 85.8(5) . . . . ?
C12S P1S C6S C10S -143.0(3) . . . . ?
C12S P1S C6S C7S 46.9(3) . . . . ?
C12S P1S C18S C19S 10.9(6) . . . . ?
C12S P1S C18S C23S -168.1(5) . . . . ?
C12S C16S C17S C15S 0.4(11) . . . . ?
C17B N6B' C5B' N5B' 16.1(6) . . . . ?
C17B N6B' C5B' N4B' -164.2(4) . . . . ?
C17B N6B' C6B' C10 19.5(13) . . . . ?
C17B N6B' C6B' C7B' 152.5(12) . . . . ?
C17B N6B' C6B' C15 -4.1(8) . . . . ?
C17B N6B' C6B' C16 -165.0(10) . . . . ?
C17B C16B C15B C14B -1.1(7) . . . . ?
C17B C12B C5 C14B -0.4(7) . . . . ?
C17B C12B C10 C6B' 24.5(16) . . . . ?
C17B C12B C10 C13 178(3) . . . . ?
C17B C12B C15 C6B' -8.6(9) . . . . ?
C17B C12B C15 C14 176.9(10) . . . . ?
C1 N6B C6B C11B 3.1(5) . . . . ?
C1 N6B C6B C7B -175.7(5) . . . . ?
C1 N6B C5B N5B 178.3(4) . . . . ?
C1 N6B C5B N4B -1.2(6) . . . . ?
C13A C12A C11A C6A -172.8(5) . . . . ?
C13A C12A C11A C10A 3.6(9) . . . . ?
C12B C10 C13 C9B' -172(2) . . . . ?
C2 C11B C10B C9B -174.4(4) . . . . ?
C2 C13B C6 C3 0.1(9) . . . . ?
C2 C1 C4 C3 -1.2(8) . . . . ?
C2B' N1B' C4B' N3B' -143.5(4) . . . . ?
C2B' N1B' C4B' N4B' 38.1(6) . . . . ?
C6S P1S C24S C29S 28.7(5) . . . . ?
C6S P1S C24S C25S -154.1(4) . . . . ?
C6S P1S C12S C13S -140.0(4) . . . . ?
C6S P1S C12S C16S 43.6(5) . . . . ?
C6S P1S C18S C19S -109.7(5) . . . . ?
C6S P1S C18S C23S 71.3(5) . . . . ?
C6S C10S C9S C11S 0.0 . . . . ?
C10S C6S C7S C8S 0.0 . . . . ?
C10S C9S C11S C8S 0.0 . . . . ?
C9S C11S C8S C7S 0.0 . . . . ?
C11S C8S C7S C6S 0.0 . . . . ?
C7S C6S C10S C9S 0.0 . . . . ?
C29S C24S C25S C26S 1.7(8) . . . . ?
C29S C28S C27S C26S 2.2(11) . . . . ?
C19S C18S C23S C22S -1.5(10) . . . . ?
C4 C1 C2 C11B -174.3(5) . . . . ?
C4 C1 C2 C13B 2.2(8) . . . . ?
C4 C3 C6 C13B 0.9(11) . . . . ?
C14S C15S C17S C16S 0.9(11) . . . . ?
C13S C12S C16S C17S -1.5(9) . . . . ?
C13S C14S C15S C17S -0.9(9) . . . . ?
C18S P1S C24S C29S 150.2(5) . . . . ?
C18S P1S C24S C25S -32.7(5) . . . . ?
C18S P1S C12S C13S 98.2(4) . . . . ?
C18S P1S C12S C16S -78.2(5) . . . . ?
C18S P1S C6S C10S -23.0(3) . . . . ?
C18S P1S C6S C7S 166.9(2) . . . . ?
C18S C19S C20S C21S 0.5(9) . . . . ?
C18S C23S C22S C21S 0.4(12) . . . . ?
C5 C14B C15B C16B 1.1(7) . . . . ?
C5 C12B C10 C6B' -175.7(7) . . . . ?
C5 C12B C10 C13 -23(4) . . . . ?
C5 C12B C15 C6B' 175.0(6) . . . . ?
C5 C12B C15 C14 0.5(16) . . . . ?
C15S C14S C13S C12S -0.3(8) . . . . ?
C6 C13B C2 C11B 174.0(5) . . . . ?
C6 C13B C2 C1 -1.6(8) . . . . ?
C6 C3 C4 C1 -0.4(10) . . . . ?
C16S C12S C13S C14S 1.5(8) . . . . ?
C20S C19S C18S P1S -177.9(5) . . . . ?
C20S C19S C18S C23S 1.0(9) . . . . ?
C20S C21S C22S C23S 1.2(12) . . . . ?
C27S C26S C25S C24S 0.6(8) . . . . ?
C22S C21S C20S C19S -1.6(11) . . . . ?
C6B' N6B' C5B' N5B' -158.4(5) . . . . ?
C6B' N6B' C5B' N4B' 21.2(7) . . . . ?
C6B' N6B' C17B C16B -178.1(5) . . . . ?
C6B' N6B' C17B C12B -1.2(6) . . . . ?
C6B' C10 C13 C9B' -24(4) . . . . ?
C6B' C7B' C8B' C9B' 16(3) . . . . ?
C6B' C16 C18 C17 -10(2) . . . . ?
C3B' N3B' C4B' N1B' 178.7(3) . . . . ?
C3B' N3B' C4B' N4B' -3.0(6) . . . . ?
C3B' N5B' C5B' N6B' 178.5(4) . . . . ?
C3B' N5B' C5B' N4B' -1.0(6) . . . . ?
C4S O2S C3S C2S -164.0(11) . . . . ?
C3S O2S C4S C5S 179.3(11) . . . . ?
C10 C12B C5 C14B -157.7(14) . . . . ?
C10 C6B' C7B' C8B' -30(3) . . . . ?
C10 C13 C9B' C8B' 3(4) . . . . ?
C13 C9B' C8B' C7B' 0(4) . . . . ?
C7B' C6B' C10 C12B -167.8(12) . . . . ?
C7B' C6B' C10 C13 35(3) . . . . ?
C14 C17 C18 C16 3(2) . . . . ?
C15 C12B C5 C14B 175.6(8) . . . . ?
C15 C6B' C16 C18 15.6(17) . . . . ?
C15 C14 C17 C18 -1(2) . . . . ?
C16 C6B' C15 C12B 170.9(8) . . . . ?
C16 C6B' C15 C14 -13.9(15) . . . . ?
C17 C14 C15 C12B 180.0(11) . . . . ?
C17 C14 C15 C6B' 6.0(17) . . . . ?
C25S C24S C29S C28S -2.1(9) . . . . ?
C25S C26S C27S C28S -2.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
