data_akaschz70
# start Validation Reply Form
_vrf_PLAT430_akaschz70
;
PROBLEM: Short Inter D...A Contact  O1       ..O3B      .       2.72 Ang.  
RESPONSE: This is due to the unique crystal structure.
;
# end Validation Reply Form
_publ_section_acknowledgements
;
Crystal structure determination was performed in the Department of Structural
Studies of Zelinsky Institute of Organic Chemistry, Moscow.
;
_audit_creation_date               2025-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_email        dinasyrova@ioc.ac.ru
_audit_contact_author_name         'Darina I. Nasyrova'
_publ_contact_author_id_orcid      0000-0002-2594-8645
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C6 H10 N4 O5'
_chemical_formula_sum              'C6 H10 N4 O5'
_chemical_formula_weight           218.18
_chemical_melting_point            ?
_chemical_oxdiff_formula           C6H10N4O5
_chemical_oxdiff_usercomment       AKASchZ70
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'

_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                     8.52830(10)
_cell_length_b                     10.54370(10)
_cell_length_c                     10.9886(2)
_cell_angle_alpha                  74.0540(10)
_cell_angle_beta                   89.7980(10)
_cell_angle_gamma                  86.7860(10)
_cell_volume                       948.51(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      18014
_cell_measurement_temperature      100.0(2)
_cell_measurement_theta_max        79.4810
_cell_measurement_theta_min        4.1710
_shelx_estimated_absorpt_T_max     0.776
_shelx_estimated_absorpt_T_min     0.611
_exptl_absorpt_coefficient_mu      1.163
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.232
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.111a (Rigaku Oxford Diffraction, 2025)
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              colourless
_exptl_crystal_density_diffrn      1.528
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               456
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 2 1 -6 0.1318
 4 -4 -1 0.2185
 -1 -3 5 0.1465
 3 5 -1 0.1334
 -2 5 -2 0.2090
 -2 -6 1 0.0837
 5 1 1 0.1888
 1 7 3 0.1333
 1 -6 0 0.1804
 -3 -5 -4 0.1156
 -2 6 4 0.1264
 0 3 7 0.1520
 1 0 7 0.1893
 -1 -1 -7 0.1038
 4 -2 -4 0.2005
 -2 -4 4 0.1118
 5 -2 -1 0.2045
 4 2 -3 0.1256
 2 4 -4 0.1434
 5 2 -1 0.1558
 3 5 -2 0.1262
 2 7 2 0.1317
 4 2 4 0.1998
 3 6 3 0.1513
 0 7 4 0.1202
 1 6 5 0.1371
 -2 -4 -6 0.1118
 -3 0 6 0.1171

_exptl_crystal_size_max            0.47
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.23
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
 2.4419 1.3232 -5.7024 -0.2170 -0.9130 -0.3453
 4.2818 -4.0280 -1.4576 -0.1375 -0.5648 0.8137
 -1.1038 -2.7093 5.4182 0.1789 0.7573 0.6280
 3.4049 5.2409 -0.5504 0.5928 -0.7157 -0.3693
 -2.4147 4.9324 -1.9950 0.0411 -0.0449 -0.9981
 -2.3343 -5.7869 0.9823 -0.5234 0.6308 0.5728
 5.4415 1.4073 1.0423 0.5755 -0.6987 0.4250
 1.3875 6.6062 3.0543 0.8665 -0.1582 -0.4734
 0.9648 -6.4912 -0.3666 -0.4641 0.0828 0.8819
 -2.7901 -5.3585 -4.3612 -0.9799 0.1802 0.0860
 -1.8790 5.8367 4.1022 0.6702 0.4138 -0.6161
 -0.0776 3.4190 6.9163 0.8503 0.5221 0.0665
 1.3878 0.2682 6.6923 0.6903 0.4221 0.5876
 -1.0599 -1.0698 -6.9471 -0.7511 -0.4598 -0.4737
 4.2812 -2.0885 -4.2944 -0.2313 -0.9024 0.3635
 -2.0985 -4.1637 3.7371 -0.1461 0.7924 0.5922
 5.1983 -1.9795 -0.8619 0.1348 -0.7128 0.6883
 4.1746 2.3554 -3.3863 0.1812 -0.9736 -0.1389
 2.0808 4.1736 -3.7363 0.1457 -0.7903 -0.5951
 5.1647 2.3127 -0.9147 0.4584 -0.8773 0.1420
 3.3923 4.6006 -1.9215 0.4251 -0.8168 -0.3899
 1.5304 6.6559 2.3631 0.8211 -0.2438 -0.5162
 4.2725 2.1909 4.4877 0.8498 -0.2493 0.4644
 2.7922 5.7905 3.4938 0.9390 -0.2776 -0.2032
 -0.1830 6.6078 3.5826 0.8028 0.1049 -0.5869
 0.9759 5.7991 5.1826 0.9581 0.1265 -0.2569
 -2.2985 -3.5384 -6.2170 -0.9646 -0.1288 -0.2302
 -3.0929 -0.2991 5.6487 0.2461 0.9576 0.1498

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0324
_diffrn_reflns_av_unetI/netI       0.0223
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.991
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         13
_diffrn_reflns_limit_l_min         -14
_diffrn_reflns_number              25159
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.991
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           79.655
_diffrn_reflns_theta_min           4.185
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        100.0(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  0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -51.00 -18.00   0.50    0.30    --  -90.00  45.00 120.00   66
  2  ω    -51.00 -18.00   0.50    0.30    --  -90.00  45.00  90.00   66
  3  ω    -51.00 -18.00   0.50    0.30    --  -90.00  45.00  30.00   66
  4  ω    -51.00 -18.00   0.50    0.30    --  -90.00  45.00 -60.00   66
  5  ω    -27.00  26.00   0.50    0.10    --  -48.13  19.00-150.00  106
  6  ω     40.00 111.00   0.50    0.30    --  111.50-125.00   0.00  142
  7  ω     40.00 111.00   0.50    0.30    --  111.50-125.00  60.00  142
  8  ω     40.00 111.00   0.50    0.30    --  111.50-125.00 120.00  142
  9  ω     40.00 111.00   0.50    0.30    --  111.50-125.00 150.00  142
 10  ω     49.00  75.00   0.50    0.30    --  111.50-125.00 150.00   52
 11  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00  60.00  130
 12  ω     45.00  77.00   0.50    0.30    --  111.50-125.00   0.00   64
 13  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00  90.00  130
 14  ω     80.00 108.00   0.50    0.30    --  111.50-125.00  30.00   56
 15  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00 -30.00  130
 16  ω     43.00 100.00   0.50    0.30    --  111.50 -95.00 -60.00  114
 17  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00-120.00  130
 18  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00-150.00  130
 19  ω     80.00 105.00   0.50    0.30    --  111.50 -95.00-180.00   50
 20  ω     78.00 108.00   0.50    0.30    --  111.50-125.00-150.00   60
 21  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00 -90.00  130
 22  ω     62.00  87.00   0.50    0.30    --  111.50 -95.00   0.00   50
 23  ω     85.00 111.00   0.50    0.30    --  111.50 -86.00 -48.45   52
 24  ω     69.00 105.00   0.50    0.30    --  111.50 -95.00  30.00   72
 25  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00  90.00  130
 26  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00 150.00  130
 27  ω     40.00 105.00   0.50    0.30    --  111.50 -95.00 120.00  130
 28  ω     40.00 136.00   0.50    0.30    --  111.50 -82.00 166.00  192
 29  ω    -21.00  72.00   0.50    0.10    --   48.13 -82.00 166.00  186
 30  ω     40.00 136.00   0.50    0.30    --  111.50 -82.00  15.62  192
 31  ω    112.00 137.00   0.50    0.30    --  111.50 -85.00-171.44   50
 32  ω     40.00 137.00   0.50    0.30    --  111.50 -85.00-171.44  194
 33  ω     40.00 105.00   0.50    0.30    --  111.50 -77.00-120.00  130
 34  ω     45.00  71.00   0.50    0.30    --  111.50 -61.00-120.00   52
 35  ω     40.00  69.00   0.50    0.30    --  111.50 -77.00 -30.00   58
 36  ω     40.00  71.00   0.50    0.30    --  111.50 -61.00 -30.00   62
 37  ω     40.00  69.00   0.50    0.30    --  111.50 -61.00   0.00   58
 38  ω     40.00  71.00   0.50    0.30    --  111.50 -61.00 -60.00   62
 39  ω     45.00  71.00   0.50    0.30    --  111.50 -77.00  30.00   52
 40  ω     40.00 105.00   0.50    0.30    --  111.50 -77.00 150.00  130
 41  ω     40.00  71.00   0.50    0.30    --  111.50 -61.00 150.00   62
 42  ω     41.00  67.00   0.50    0.30    --  111.50 -61.00  90.00   52
 43  ω    -25.00  27.00   0.50    0.10    --   48.13 -19.00-120.00  104
 44  ω     79.00 120.00   0.50    0.30    --  111.50  -2.00 -34.95   82
 45  ω    103.00 177.00   0.50    0.30    --  111.50  15.00-150.00  148
 46  ω     96.00 142.00   0.50    0.30    --  111.50  61.00  60.00   92
 47  ω     90.00 178.00   0.50    0.30    --  111.50  77.00 150.00  176
 48  ω    141.00 167.00   0.50    0.30    --  111.50  61.00 150.00   52
 49  ω     97.00 135.00   0.50    0.30    --  111.50  61.00 150.00   76
 50  ω    101.00 129.00   0.50    0.30    --  111.50  45.00 150.00   56
 51  ω    115.00 173.00   0.50    0.30    --  111.50  77.00 120.00  116
 52  ω    133.00 163.00   0.50    0.30    --  111.50  45.00 150.00   60
 53  ω    118.00 175.00   0.50    0.30    --  111.50  61.00 -90.00  114
 54  ω    101.00 178.00   0.50    0.30    --  111.50  45.00-120.00  154
 55  ω    101.00 178.00   0.50    0.30    --  111.50  45.00-150.00  154
 56  ω    115.00 166.00   0.50    0.30    --  111.50  30.00 -90.00  102
 57  ω    101.00 178.00   0.50    0.30    --  111.50  30.00 -60.00  154
 58  ω    118.00 149.00   0.50    0.30    --  111.50  30.00  60.00   62
 59  ω    123.00 175.00   0.50    0.30    --  111.50  15.00 120.00  104
 60  ω    101.00 178.00   0.50    0.30    --  111.50  15.00  60.00  154
 61  ω    101.00 178.00   0.50    0.30    --  111.50  82.00 -71.00  154
 62  ω     95.00 160.00   0.50    0.30    --  111.50 125.00-150.00  130
 63  ω     96.00 151.00   0.50    0.30    --  111.50 125.00 -30.00  110
 64  ω    -72.00  24.00   0.50    0.10    --  -48.13  82.00 -71.00  192
 65  ω   -114.00 -18.00   0.50    0.30    --  -90.00  82.00 -71.00  192
 66  ω   -161.00 -79.00   0.50    0.30    --  -90.00 -82.00 166.00  164
 67  ω   -119.00 -73.00   0.50    0.10    --  -48.13-125.00 -60.00   92
 68  ω   -119.00 -73.00   0.50    0.10    --  -48.13-125.00 -90.00   92
 69  ω   -120.00 -38.00   0.50    0.10    --  -48.13 -38.00-180.00  164
 70  ω   -120.00 -38.00   0.50    0.10    --  -48.13 -38.00-180.00  164
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0694550000
_diffrn_orient_matrix_UB_12        0.0769753000
_diffrn_orient_matrix_UB_13        0.0856651000
_diffrn_orient_matrix_UB_21        -0.1362906000
_diffrn_orient_matrix_UB_22        -0.0382624000
_diffrn_orient_matrix_UB_23        0.0928757000
_diffrn_orient_matrix_UB_31        0.0966421000
_diffrn_orient_matrix_UB_32        -0.1256121000
_diffrn_orient_matrix_UB_33        0.0727910000
_diffrn_oxdiff_digest_od_ed
;

;
_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                  3898
_reflns_number_total               4086
_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 1.171.44.111a (Rigaku OD, 2025)'
_computing_data_collection        
 'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_computing_data_reduction          'CrysAlisPro 1.171.44.111a (Rigaku OD, 2025)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL  (Sheldrick, 2008)'
_computing_structure_solution      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           0.328
_refine_diff_density_min           -0.302
_refine_diff_density_rms           0.042
_refine_ls_extinction_coef         0.0085(6)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.054
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       320
_refine_ls_number_reflns           4086
_refine_ls_number_restraints       29
_refine_ls_R_factor_all            0.0402
_refine_ls_R_factor_gt             0.0387
_refine_ls_restrained_S_all        1.061
_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)+(0.0380P)²+0.4535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0944
_refine_ls_wR_factor_ref           0.0953
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C1-N2A \\sim C1-N2B
 with sigma of 0.003
 N2A-N3A \\sim N2B-N3B
 with sigma of 0.003
 N2A-O3A \\sim N2B-O3B
 with sigma of 0.003
 N3A-N4A \\sim N3B-N4B
 with sigma of 0.003
 N4A-O4A \\sim N4B-O4B
 with sigma of 0.003
 N4A-O5A \\sim N4B-O5B
 with sigma of 0.003
 C7-N6A \\sim C7-N6B
 with sigma of 0.003
 N6A-N7A \\sim N6B-N7B
 with sigma of 0.003
 N7A-O8A \\sim N7B-O8B
 with sigma of 0.003
 N7A-N8A \\sim N7B-N8B
 with sigma of 0.003
 N8A-O9A \\sim N8B-O9B
 with sigma of 0.003
 N8A-O10A \\sim N8B-O10B
 with sigma of 0.003
 O9A-O10A \\sim O9B-O10B
 with sigma of 0.003
 C7-N5A \\sim C7-N5B
 with sigma of 0.003
 N5A-O6A \\sim N5B-O6B
 with sigma of 0.003
 N5A-O7A \\sim N5B-O7B
 with sigma of 0.003
 O6A-O7A \\sim O6B-O7B
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2A) = Uanis(N2B)
Uanis(N3A) = Uanis(N3B)
Uanis(O3A) = Uanis(O3B)
Uanis(N4A) = Uanis(N4B)
Uanis(O4A) = Uanis(O4B)
Uanis(O5A) = Uanis(O5B)
Uanis(N6A) = Uanis(N6B)
Uanis(N7A) = Uanis(N7B)
Uanis(O8A) = Uanis(O8B)
Uanis(N8A) = Uanis(N8B)
Uanis(O9A) = Uanis(O9B)
Uanis(O10A) = Uanis(O10B)
Uanis(N5A) = Uanis(N5B)
Uanis(O6A) = Uanis(O6B)
Uanis(O7A) = Uanis(O7B)
4. Others
 Sof(N2B)=Sof(N3B)=Sof(N4B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=1-FVAR(1)
 Sof(N2A)=Sof(N3A)=Sof(N4A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=FVAR(1)
 Sof(N6B)=Sof(N7B)=Sof(N8B)=Sof(O8B)=Sof(O9B)=Sof(O10B)=1-FVAR(2)
 Sof(N6A)=Sof(N7A)=Sof(N8A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=FVAR(2)
 Sof(O6B)=Sof(O7B)=Sof(N5B)=1-FVAR(3)
 Sof(O6A)=Sof(O7A)=Sof(N5A)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary    difmap
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 O1 O 0.60359(12) 0.05441(10) 0.78701(11) 0.0371(3) Uani 1 1 d . . . . .
 O2 O 0.82368(11) -0.02886(9) 0.88084(10) 0.0317(2) Uani 1 1 d . . . . .
 O6A O 0.9034(5) 0.9231(5) 0.3165(5) 0.0262(7) Uani 0.68(2) 1 d D U P A 1
 O7A O 0.6757(5) 1.0040(5) 0.3549(5) 0.0281(7) Uani 0.68(2) 1 d D U P A 1
 N5A N 0.7879(6) 0.9243(5) 0.3817(5) 0.0198(10) Uani 0.68(2) 1 d D . P A 1
 O6B O 0.9146(10) 0.9405(9) 0.3334(9) 0.0262(7) Uani 0.32(2) 1 d D . P A 2
 O7B O 0.6893(10) 1.0236(8) 0.3737(9) 0.0281(7) Uani 0.32(2) 1 d D . P A 2
 N5B N 0.7943(14) 0.9369(10) 0.3939(11) 0.0198(10) Uani 0.32(2) 1 d D . P A 2
 N1 N 0.71589(12) 0.05500(10) 0.85515(10) 0.0209(2) Uani 1 1 d . . . . .
 N2A N 0.57030(13) 0.25058(12) 0.87323(11) 0.0151(3) Uani 0.7531(12) 1 d D . P B
 1
 N3A N 0.46387(15) 0.21515(14) 0.95628(12) 0.0208(3) Uani 0.7531(12) 1 d D . P B
 1
 N4A N 0.31962(16) 0.29561(16) 0.90664(13) 0.0222(3) Uani 0.7531(12) 1 d D . P B
 1
 O3A O 0.55464(13) 0.33566(11) 0.77085(10) 0.0221(2) Uani 0.7531(12) 1 d D . P B
 1
 O4A O 0.2960(4) 0.3948(4) 0.9404(4) 0.0313(6) Uani 0.7531(12) 1 d D . P B 1
 O5A O 0.23504(16) 0.24852(15) 0.84435(13) 0.0286(3) Uani 0.7531(12) 1 d D . P B
 1
 N2B N 0.5541(3) 0.2117(3) 0.9249(4) 0.0151(3) Uani 0.2469(12) 1 d D . P B 2
 N3B N 0.5105(4) 0.3235(4) 0.8488(4) 0.0208(3) Uani 0.2469(12) 1 d D . P B 2
 N4B N 0.3428(4) 0.3466(5) 0.8718(4) 0.0222(3) Uani 0.2469(12) 1 d D . P B 2
 O3B O 0.4716(4) 0.1379(4) 1.0031(3) 0.0221(2) Uani 0.2469(12) 1 d D . P B 2
 O4B O 0.3190(16) 0.4161(14) 0.9418(15) 0.0313(6) Uani 0.2469(12) 1 d D . P B
 2
 O5B O 0.2524(6) 0.2980(5) 0.8154(5) 0.0286(3) Uani 0.2469(12) 1 d D . P B 2
 N6A N 0.9465(2) 0.76822(18) 0.5413(2) 0.0187(4) Uani 0.5315(10) 1 d D . P A 1
 N7A N 0.9842(2) 0.65269(18) 0.52994(19) 0.0237(3) Uani 0.5315(10) 1 d D . P A
 1
 N8A N 1.1506(2) 0.6215(2) 0.5688(2) 0.0258(4) Uani 0.5315(10) 1 d D . P A 1
 O8A O 1.0356(2) 0.84018(18) 0.57769(17) 0.0272(3) Uani 0.5315(10) 1 d D . P A
 1
 O9A O 1.1725(8) 0.5603(10) 0.6775(7) 0.0388(6) Uani 0.5315(10) 1 d D . P A 1
 O10A O 1.2441(2) 0.6514(2) 0.48437(18) 0.0359(4) Uani 0.5315(10) 1 d D . P A
 1
 N6B N 0.9262(2) 0.7286(2) 0.5084(2) 0.0187(4) Uani 0.4685(10) 1 d D . P A 2
 N7B N 1.0302(3) 0.7597(2) 0.5771(2) 0.0237(3) Uani 0.4685(10) 1 d D . P A 2
 N8B N 1.1748(3) 0.6795(3) 0.5687(2) 0.0258(4) Uani 0.4685(10) 1 d D . P A 2
 O8B O 0.9411(2) 0.64636(19) 0.44855(19) 0.0272(3) Uani 0.4685(10) 1 d D . P A
 2
 O9B O 1.1942(9) 0.5797(12) 0.6533(8) 0.0388(6) Uani 0.4685(10) 1 d D . P A 2
 O10B O 1.2621(3) 0.7289(3) 0.4846(2) 0.0359(4) Uani 0.4685(10) 1 d D . P A 2
 C1 C 0.72834(13) 0.17263(10) 0.91093(10) 0.0163(2) Uani 1 1 d D . . . .
 C2 C 0.76375(16) 0.12528(12) 1.05135(11) 0.0238(3) Uani 1 1 d . . . . .
 H2A H 0.858686 0.064331 1.066640 0.029 Uiso 1 1 calc R U . . .
 H2B H 0.674903 0.076213 1.095437 0.029 Uiso 1 1 calc R U . . .
 C3 C 0.79048(16) 0.24229(12) 1.10460(11) 0.0246(3) Uani 1 1 d . . . . .
 H3A H 0.691420 0.297446 1.098416 0.030 Uiso 1 1 calc R U . . .
 H3B H 0.820754 0.208927 1.195171 0.030 Uiso 1 1 calc R U . . .
 C4 C 0.91873(14) 0.32657(11) 1.03293(11) 0.0206(2) Uani 1 1 d . . . . .
 H4A H 0.930759 0.402987 1.067381 0.025 Uiso 1 1 calc R U . . .
 H4B H 1.019902 0.273596 1.044866 0.025 Uiso 1 1 calc R U . . .
 C5 C 0.87837(14) 0.37581(11) 0.89243(11) 0.0219(2) Uani 1 1 d . . . . .
 H5A H 0.965183 0.426861 0.847186 0.026 Uiso 1 1 calc R U . . .
 H5B H 0.782407 0.435477 0.880056 0.026 Uiso 1 1 calc R U . . .
 C6 C 0.85132(15) 0.26029(12) 0.83671(11) 0.0237(3) Uani 1 1 d . . . . .
 H6A H 0.816379 0.295221 0.747330 0.028 Uiso 1 1 calc R U . . .
 H6B H 0.951307 0.207301 0.838598 0.028 Uiso 1 1 calc R U . . .
 C7 C 0.77325(14) 0.81363(11) 0.50568(11) 0.0201(2) Uani 1 1 d D . . . .
 C8 C 0.72647(17) 0.86724(12) 0.61584(11) 0.0255(3) Uani 1 1 d . . . . .
 H8A H 0.631232 0.927233 0.592633 0.031 Uiso 1 1 calc R U . . .
 H8B H 0.811951 0.918721 0.635188 0.031 Uiso 1 1 calc R U . . .
 C9 C 0.69376(17) 0.75433(12) 0.73315(11) 0.0264(3) Uani 1 1 d . . . . .
 H9A H 0.792054 0.699848 0.761746 0.032 Uiso 1 1 calc R U . . .
 H9B H 0.657091 0.791457 0.802488 0.032 Uiso 1 1 calc R U . . .
 C10 C 0.56990(15) 0.66800(12) 0.70432(12) 0.0241(3) Uani 1 1 d . . . . .
 H10A H 0.552210 0.594852 0.780823 0.029 Uiso 1 1 calc R U . . .
 H10B H 0.469566 0.721106 0.681115 0.029 Uiso 1 1 calc R U . . .
 C11 C 0.62136(16) 0.61152(12) 0.59645(12) 0.0255(3) Uani 1 1 d . . . . .
 H11A H 0.537151 0.559026 0.576785 0.031 Uiso 1 1 calc R U . . .
 H11B H 0.716259 0.551759 0.622826 0.031 Uiso 1 1 calc R U . . .
 C12 C 0.65735(18) 0.72134(13) 0.47775(12) 0.0306(3) Uani 1 1 d . . . . .
 H12A H 0.701061 0.681360 0.412342 0.037 Uiso 1 1 calc R U . . .
 H12B H 0.558657 0.772493 0.443641 0.037 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
 O1 N1 1.2191(14) . ?
 O2 N1 1.2166(14) . ?
 O6A N5A 1.2173(17) . ?
 O7A N5A 1.2183(19) . ?
 N5A C7 1.5414(19) . ?
 O6B N5B 1.218(3) . ?
 O7B N5B 1.219(3) . ?
 N5B C7 1.542(3) . ?
 N1 C1 1.5356(13) . ?
 N2A N3A 1.2811(17) . ?
 N2A O3A 1.2335(16) . ?
 N2A C1 1.5350(15) . ?
 N3A N4A 1.4711(17) . ?
 N4A O4A 1.209(2) . ?
 N4A O5A 1.2107(18) . ?
 N2B N3B 1.281(3) . ?
 N2B O3B 1.236(3) . ?
 N2B C1 1.538(3) . ?
 N3B N4B 1.470(3) . ?
 N4B O4B 1.208(3) . ?
 N4B O5B 1.210(3) . ?
 N6A N7A 1.282(2) . ?
 N6A O8A 1.244(3) . ?
 N6A C7 1.545(2) . ?
 N7A N8A 1.477(2) . ?
 N8A O9A 1.201(4) . ?
 N8A O10A 1.207(2) . ?
 N6B N7B 1.280(2) . ?
 N6B O8B 1.225(3) . ?
 N6B C7 1.536(2) . ?
 N7B N8B 1.473(3) . ?
 N8B O9B 1.201(5) . ?
 N8B O10B 1.206(3) . ?
 C1 C2 1.5114(16) . ?
 C1 C6 1.5192(15) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.5315(16) . ?
 C3 H3A 0.9900 . ?
 C3 H3B 0.9900 . ?
 C3 C4 1.5247(16) . ?
 C4 H4A 0.9900 . ?
 C4 H4B 0.9900 . ?
 C4 C5 1.5215(16) . ?
 C5 H5A 0.9900 . ?
 C5 H5B 0.9900 . ?
 C5 C6 1.5342(16) . ?
 C6 H6A 0.9900 . ?
 C6 H6B 0.9900 . ?
 C7 C8 1.5137(16) . ?
 C7 C12 1.5140(17) . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.5324(16) . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.5210(18) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C10 C11 1.5190(18) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.5308(17) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?

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
 O6A N5A O7A 125.32(19) . . ?
 O6A N5A C7 119.3(3) . . ?
 O7A N5A C7 115.3(3) . . ?
 O6B N5B O7B 125.1(4) . . ?
 O6B N5B C7 117.6(6) . . ?
 O7B N5B C7 117.3(6) . . ?
 O1 N1 C1 118.51(9) . . ?
 O2 N1 O1 125.49(10) . . ?
 O2 N1 C1 115.97(9) . . ?
 N3A N2A C1 113.06(11) . . ?
 O3A N2A N3A 126.50(12) . . ?
 O3A N2A C1 120.42(11) . . ?
 N2A N3A N4A 107.00(12) . . ?
 O4A N4A N3A 116.0(2) . . ?
 O4A N4A O5A 128.6(2) . . ?
 O5A N4A N3A 115.22(14) . . ?
 N3B N2B C1 112.8(2) . . ?
 O3B N2B N3B 126.7(3) . . ?
 O3B N2B C1 120.5(3) . . ?
 N2B N3B N4B 106.6(3) . . ?
 O4B N4B N3B 113.2(8) . . ?
 O4B N4B O5B 130.9(8) . . ?
 O5B N4B N3B 115.9(4) . . ?
 N7A N6A C7 113.33(16) . . ?
 O8A N6A N7A 125.61(18) . . ?
 O8A N6A C7 121.06(15) . . ?
 N6A N7A N8A 107.47(17) . . ?
 O9A N8A N7A 115.2(3) . . ?
 O9A N8A O10A 129.3(3) . . ?
 O10A N8A N7A 115.2(2) . . ?
 N7B N6B C7 110.40(17) . . ?
 O8B N6B N7B 127.2(2) . . ?
 O8B N6B C7 122.32(17) . . ?
 N6B N7B N8B 106.9(2) . . ?
 O9B N8B N7B 114.8(4) . . ?
 O9B N8B O10B 129.5(3) . . ?
 O10B N8B N7B 115.3(2) . . ?
 N1 C1 N2B 101.35(17) . . ?
 N2A C1 N1 102.94(9) . . ?
 C2 C1 N1 110.68(9) . . ?
 C2 C1 N2A 115.73(10) . . ?
 C2 C1 N2B 95.49(16) . . ?
 C2 C1 C6 113.30(9) . . ?
 C6 C1 N1 107.87(9) . . ?
 C6 C1 N2A 105.54(9) . . ?
 C6 C1 N2B 126.95(14) . . ?
 C1 C2 H2A 109.5 . . ?
 C1 C2 H2B 109.5 . . ?
 C1 C2 C3 110.61(9) . . ?
 H2A C2 H2B 108.1 . . ?
 C3 C2 H2A 109.5 . . ?
 C3 C2 H2B 109.5 . . ?
 C2 C3 H3A 109.4 . . ?
 C2 C3 H3B 109.4 . . ?
 H3A C3 H3B 108.0 . . ?
 C4 C3 C2 111.33(10) . . ?
 C4 C3 H3A 109.4 . . ?
 C4 C3 H3B 109.4 . . ?
 C3 C4 H4A 109.5 . . ?
 C3 C4 H4B 109.5 . . ?
 H4A C4 H4B 108.1 . . ?
 C5 C4 C3 110.73(9) . . ?
 C5 C4 H4A 109.5 . . ?
 C5 C4 H4B 109.5 . . ?
 C4 C5 H5A 109.4 . . ?
 C4 C5 H5B 109.4 . . ?
 C4 C5 C6 111.10(9) . . ?
 H5A C5 H5B 108.0 . . ?
 C6 C5 H5A 109.4 . . ?
 C6 C5 H5B 109.4 . . ?
 C1 C6 C5 111.02(9) . . ?
 C1 C6 H6A 109.4 . . ?
 C1 C6 H6B 109.4 . . ?
 C5 C6 H6A 109.4 . . ?
 C5 C6 H6B 109.4 . . ?
 H6A C6 H6B 108.0 . . ?
 N5A C7 N6A 102.5(2) . . ?
 N6B C7 N5B 104.0(3) . . ?
 C8 C7 N5A 112.2(3) . . ?
 C8 C7 N5B 105.0(6) . . ?
 C8 C7 N6A 100.36(11) . . ?
 C8 C7 N6B 121.57(12) . . ?
 C8 C7 C12 113.45(10) . . ?
 C12 C7 N5A 106.0(3) . . ?
 C12 C7 N5B 113.3(7) . . ?
 C12 C7 N6A 121.90(12) . . ?
 C12 C7 N6B 99.43(12) . . ?
 C7 C8 H8A 109.5 . . ?
 C7 C8 H8B 109.5 . . ?
 C7 C8 C9 110.64(10) . . ?
 H8A C8 H8B 108.1 . . ?
 C9 C8 H8A 109.5 . . ?
 C9 C8 H8B 109.5 . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 H9A C9 H9B 108.0 . . ?
 C10 C9 C8 110.90(10) . . ?
 C10 C9 H9A 109.5 . . ?
 C10 C9 H9B 109.5 . . ?
 C9 C10 H10A 109.5 . . ?
 C9 C10 H10B 109.5 . . ?
 H10A C10 H10B 108.1 . . ?
 C11 C10 C9 110.76(10) . . ?
 C11 C10 H10A 109.5 . . ?
 C11 C10 H10B 109.5 . . ?
 C10 C11 H11A 109.4 . . ?
 C10 C11 H11B 109.4 . . ?
 C10 C11 C12 111.24(10) . . ?
 H11A C11 H11B 108.0 . . ?
 C12 C11 H11A 109.4 . . ?
 C12 C11 H11B 109.4 . . ?
 C7 C12 C11 111.66(10) . . ?
 C7 C12 H12A 109.3 . . ?
 C7 C12 H12B 109.3 . . ?
 C11 C12 H12A 109.3 . . ?
 C11 C12 H12B 109.3 . . ?
 H12A C12 H12B 107.9 . . ?

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
 O1 N1 C1 N2A 7.57(14) . . . . ?
 O1 N1 C1 N2B 31.45(18) . . . . ?
 O1 N1 C1 C2 131.82(12) . . . . ?
 O1 N1 C1 C6 -103.70(12) . . . . ?
 O2 N1 C1 N2A -174.46(10) . . . . ?
 O2 N1 C1 N2B -150.58(16) . . . . ?
 O2 N1 C1 C2 -50.21(14) . . . . ?
 O2 N1 C1 C6 74.26(13) . . . . ?
 O6A N5A C7 N6A 25.7(6) . . . . ?
 O6A N5A C7 C8 132.5(5) . . . . ?
 O6A N5A C7 C12 -103.1(6) . . . . ?
 O7A N5A C7 N6A -157.5(5) . . . . ?
 O7A N5A C7 C8 -50.7(6) . . . . ?
 O7A N5A C7 C12 73.7(6) . . . . ?
 N5A C7 C8 C9 173.2(3) . . . . ?
 N5A C7 C12 C11 -175.5(2) . . . . ?
 O6B N5B C7 N6B 1.8(17) . . . . ?
 O6B N5B C7 C8 130.5(14) . . . . ?
 O6B N5B C7 C12 -105.1(15) . . . . ?
 O7B N5B C7 N6B -177.6(14) . . . . ?
 O7B N5B C7 C8 -48.9(17) . . . . ?
 O7B N5B C7 C12 75.4(16) . . . . ?
 N5B C7 C8 C9 177.3(6) . . . . ?
 N5B C7 C12 C11 -171.5(4) . . . . ?
 N1 C1 C2 C3 175.01(9) . . . . ?
 N1 C1 C6 C5 -176.33(9) . . . . ?
 N2A N3A N4A O4A -94.5(3) . . . . ?
 N2A N3A N4A O5A 90.36(17) . . . . ?
 N2A C1 C2 C3 -68.40(13) . . . . ?
 N2A C1 C6 C5 74.17(12) . . . . ?
 N3A N2A C1 N1 90.27(13) . . . . ?
 N3A N2A C1 C2 -30.59(15) . . . . ?
 N3A N2A C1 C6 -156.73(12) . . . . ?
 O3A N2A N3A N4A -0.2(2) . . . . ?
 O3A N2A C1 N1 -88.46(13) . . . . ?
 O3A N2A C1 C2 150.68(12) . . . . ?
 O3A N2A C1 C6 24.54(15) . . . . ?
 N2B N3B N4B O4B 97.3(11) . . . . ?
 N2B N3B N4B O5B -85.2(6) . . . . ?
 N2B C1 C2 C3 -80.65(17) . . . . ?
 N2B C1 C6 C5 63.6(2) . . . . ?
 N3B N2B C1 N1 -111.6(4) . . . . ?
 N3B N2B C1 C2 136.0(4) . . . . ?
 N3B N2B C1 C6 11.3(5) . . . . ?
 O3B N2B N3B N4B -0.4(7) . . . . ?
 O3B N2B C1 N1 68.2(4) . . . . ?
 O3B N2B C1 C2 -44.2(4) . . . . ?
 O3B N2B C1 C6 -169.0(3) . . . . ?
 N6A N7A N8A O9A 94.3(8) . . . . ?
 N6A N7A N8A O10A -91.7(3) . . . . ?
 N6A C7 C8 C9 -78.60(13) . . . . ?
 N6A C7 C12 C11 68.10(17) . . . . ?
 N7A N6A C7 N5A -110.3(4) . . . . ?
 N7A N6A C7 C8 133.94(17) . . . . ?
 N7A N6A C7 C12 7.8(2) . . . . ?
 O8A N6A N7A N8A 0.5(3) . . . . ?
 O8A N6A C7 N5A 70.0(4) . . . . ?
 O8A N6A C7 C8 -45.7(2) . . . . ?
 O8A N6A C7 C12 -171.88(17) . . . . ?
 N6B N7B N8B O9B -95.9(9) . . . . ?
 N6B N7B N8B O10B 90.2(3) . . . . ?
 N6B C7 C8 C9 -65.36(18) . . . . ?
 N6B C7 C12 C11 78.63(15) . . . . ?
 N7B N6B C7 N5B 88.5(8) . . . . ?
 N7B N6B C7 C8 -29.3(3) . . . . ?
 N7B N6B C7 C12 -154.47(19) . . . . ?
 O8B N6B N7B N8B 1.3(4) . . . . ?
 O8B N6B C7 N5B -89.8(8) . . . . ?
 O8B N6B C7 C8 152.4(2) . . . . ?
 O8B N6B C7 C12 27.3(3) . . . . ?
 C1 N2A N3A N4A -178.88(11) . . . . ?
 C1 N2B N3B N4B 179.3(3) . . . . ?
 C1 C2 C3 C4 -55.10(14) . . . . ?
 C2 C1 C6 C5 -53.45(13) . . . . ?
 C2 C3 C4 C5 57.18(13) . . . . ?
 C3 C4 C5 C6 -56.57(13) . . . . ?
 C4 C5 C6 C1 54.25(13) . . . . ?
 C6 C1 C2 C3 53.69(14) . . . . ?
 C7 N6A N7A N8A -179.11(15) . . . . ?
 C7 N6B N7B N8B -176.84(18) . . . . ?
 C7 C8 C9 C10 -55.67(15) . . . . ?
 C8 C7 C12 C11 -51.96(15) . . . . ?
 C8 C9 C10 C11 58.05(14) . . . . ?
 C9 C10 C11 C12 -56.55(14) . . . . ?
 C10 C11 C12 C7 53.07(15) . . . . ?
 C12 C7 C8 C9 53.07(14) . . . . ?

_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  1.183
_oxdiff_exptl_absorpt_empirical_full_min  0.819
