data_cx1758_1
_audit_creation_date               2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2017/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_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.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Au Cl4, 0.5(C36 H36 N24 O12), 3.5(H4 O2)'
_chemical_formula_sum              'C18 H32 Au Cl4 N12 O13'
_chemical_formula_weight           963.32
_chemical_melting_point            ?
_chemical_oxdiff_formula           C36H36N24O12HAuCl4
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 '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'
 'Au' 'Au' -2.0133 8.8022
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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             12
_space_group_name_H-M_alt          'C 1 2/m 1'
_space_group_name_Hall             '-C 2y'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x, -y, z'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z'

_cell_length_a                     16.1427(4)
_cell_length_b                     16.3995(4)
_cell_length_c                     12.6960(3)
_cell_angle_alpha                  90
_cell_angle_beta                   93.083(2)
_cell_angle_gamma                  90
_cell_volume                       3356.18(14)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      14098
_cell_measurement_temperature      101(2)
_cell_measurement_theta_max        33.9460
_cell_measurement_theta_min        2.3430
_shelx_estimated_absorpt_T_max     0.465
_shelx_estimated_absorpt_T_min     0.297
_exptl_absorpt_coefficient_mu      4.779
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.309
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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              yellow
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.906
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1900
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 1 0.0313
 0 0 -1 0.1581
 1 -1 0 0.1700
 -1 1 0 0.1403
 -1 0 0 0.1287
 1 1 0 0.1646
 -1 -1 0 0.1593

_exptl_crystal_recrystallization_method 
 'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max            0.336
_exptl_crystal_size_mid            0.31
_exptl_crystal_size_min            0.189
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
 -0.0016 -0.0005 0.9998 0.0263 0.0479 0.0121
 0.0016 0.0005 -0.9998 -0.0263 -0.0479 -0.0121
 0.9995 -1.0007 0.0001 -0.0428 0.0336 -0.0291
 -0.9995 1.0007 -0.0001 0.0428 -0.0336 0.0291
 -0.9996 0.0002 -0.0004 0.0373 -0.0203 -0.0117
 0.9996 1.0003 0.0007 -0.0318 0.0070 0.0524
 -0.9996 -1.0003 -0.0007 0.0318 -0.0070 -0.0524

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0332
_diffrn_reflns_av_unetI/netI       0.0341
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.862
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              20967
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.862
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           33.762
_diffrn_reflns_theta_min           2.345
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        101(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  0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -2.00  86.00   0.50    1.39    --   13.12  57.00 -60.00  176
  2  ω     44.00  70.00   0.50    1.39    --   13.12-178.00  60.00   52
  3  ω     46.00  73.00   0.50    1.39    --   13.12-178.00   0.00   54
  4  ω     40.00  65.00   0.50    1.39    --   13.12-178.00-180.00   50
  5  ω    -88.00   0.00   0.50    1.39    --  -13.59 -24.00  33.00  176
  6  ω    -18.00  61.00   0.50    1.39    --  -13.59  24.00-161.00  158
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0372916000
_diffrn_orient_matrix_UB_12        0.0054945000
_diffrn_orient_matrix_UB_13        0.0262397000
_diffrn_orient_matrix_UB_21        0.0202723000
_diffrn_orient_matrix_UB_22        -0.0133240000
_diffrn_orient_matrix_UB_23        0.0478996000
_diffrn_orient_matrix_UB_31        0.0116635000
_diffrn_orient_matrix_UB_32        0.0407672000
_diffrn_orient_matrix_UB_33        0.0121261000
_diffrn_oxdiff_digest_frames
;
01b25794aeaf5707eb01131dad073ec9cb006662cbb
;
_diffrn_oxdiff_digest_hkl
;
01dea8ab6674c649b5b5d278133e0a75f1b274
;
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5456
_reflns_number_total               5964
_reflns_odcompleteness_completeness  99.89
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       30.44
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection         'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction          'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max           1.127
_refine_diff_density_min           -1.589
_refine_diff_density_rms           0.120
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.075
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       253
_refine_ls_number_reflns           5964
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0278
_refine_ls_R_factor_gt             0.0244
_refine_ls_restrained_S_all        1.075
_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)+(0.0343P)²+1.1741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0625
_refine_ls_wR_factor_ref           0.0634
_refine_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.

Total solvent accessible volume / cell = 281.8 Ang³ [8.4%]
Total electron count / cell = 63.0
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All H(H,H) groups, All O(H,H) groups
2. Restrained distances
 O6-H6D
 0.85 with sigma of 0.02
 O6-H6C
 0.85 with sigma of 0.02
 O5-H5A = O5-H5B
 0.85 with sigma of 0.02
 O7-H7A
 0.85 with sigma of 0.02
 O7-H7B
 0.85 with sigma of 0.02
3. Others
 Fixed Sof: H5A(0.5)
4.a Free rotating group:
 O8(H8A,H8B)
4.b Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C8(H8)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C6(H6A,H6B), C9(H9A,H9B)
;
_atom_sites_solution_hydrogens     mixed
_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
 Au1 Au 0.44404(2) 1.000000 0.85036(2) 0.01424(4) Uani 1 2 d S T P . .
 Cl1 Cl 0.36112(5) 1.000000 0.98999(6) 0.02202(15) Uani 1 2 d S T P . .
 Cl2 Cl 0.44322(4) 0.86098(4) 0.85163(4) 0.02572(12) Uani 1 1 d . . . . .
 Cl3 Cl 0.52464(7) 1.000000 0.70820(8) 0.0393(2) Uani 1 2 d S T P . .
 O1 O 0.22640(13) 0.500000 0.33430(16) 0.0162(4) Uani 1 2 d S T P . .
 O2 O 0.28488(9) 0.66387(9) 0.46888(11) 0.0139(3) Uani 1 1 d . . . . .
 O3 O 0.38485(10) 0.67130(9) 0.73229(12) 0.0181(3) Uani 1 1 d . . . . .
 O4 O 0.43830(14) 0.500000 0.87034(18) 0.0211(5) Uani 1 2 d S T P . .
 N1 N 0.30263(11) 0.56766(10) 0.21307(13) 0.0136(3) Uani 1 1 d . . . . .
 N2 N 0.33935(10) 0.69187(10) 0.30878(13) 0.0131(3) Uani 1 1 d . . . . .
 N3 N 0.40050(10) 0.74545(10) 0.45369(12) 0.0118(3) Uani 1 1 d . . . . .
 N4 N 0.46746(10) 0.74904(10) 0.62865(13) 0.0123(3) Uani 1 1 d . . . . .
 N5 N 0.52580(10) 0.68838(10) 0.76954(12) 0.0124(3) Uani 1 1 d . . . . .
 N6 N 0.56393(11) 0.56739(10) 0.87086(14) 0.0151(3) Uani 1 1 d . . . . .
 C1 C 0.27314(17) 0.500000 0.2626(2) 0.0128(5) Uani 1 2 d S T P . .
 C2 C 0.34822(13) 0.54771(12) 0.12154(14) 0.0131(4) Uani 1 1 d . . . . .
 H2 H 0.320971 0.569621 0.056745 0.016 Uiso 1 1 calc R . . . .
 C3 C 0.27814(12) 0.64902(12) 0.24225(16) 0.0135(4) Uani 1 1 d . . . . .
 H3A H 0.227018 0.645598 0.278808 0.016 Uiso 1 1 calc R . . . .
 H3B H 0.266782 0.680584 0.178487 0.016 Uiso 1 1 calc R . . . .
 C4 C 0.33639(12) 0.69654(11) 0.41605(15) 0.0111(3) Uani 1 1 d . . . . .
 C5 C 0.40748(12) 0.73795(12) 0.26868(15) 0.0120(3) Uani 1 1 d . . . . .
 H5 H 0.388088 0.778744 0.216609 0.014 Uiso 1 1 calc R . . . .
 C6 C 0.40222(12) 0.78081(12) 0.55792(15) 0.0129(3) Uani 1 1 d . . . . .
 H6A H 0.349238 0.770947 0.588200 0.015 Uiso 1 1 calc R . . . .
 H6B H 0.409143 0.839352 0.551943 0.015 Uiso 1 1 calc R . . . .
 C7 C 0.45217(13) 0.69950(12) 0.71217(15) 0.0131(3) Uani 1 1 d . . . . .
 C8 C 0.55176(12) 0.77818(13) 0.63025(15) 0.0120(3) Uani 1 1 d . . . . .
 H8 H 0.554574 0.837835 0.633352 0.014 Uiso 1 1 calc R . . . .
 C9 C 0.53048(14) 0.64927(13) 0.87154(15) 0.0161(4) Uani 1 1 d . . . . .
 H9A H 0.475263 0.647293 0.898019 0.019 Uiso 1 1 calc R . . . .
 H9B H 0.564786 0.682280 0.919952 0.019 Uiso 1 1 calc R . . . .
 C10 C 0.51401(19) 0.500000 0.8695(2) 0.0150(5) Uani 1 2 d S T P . .
 O5 O 0.17027(19) 0.500000 0.5257(2) 0.0453(8) Uani 1 2 d DS T P . .
 H6C H 0.2287(17) 0.6029(17) 0.7006(16) 0.023(7) Uiso 1 1 d D . . . .
 H5A H 0.194(4) 0.541(3) 0.558(5) 0.034 Uiso 0.5 1 d DR . . . .
 H5B H 0.188(3) 0.500000 0.465(2) 0.034 Uiso 1 2 d DRS T P . .
 O6 O 0.21091(13) 0.61677(12) 0.64165(17) 0.0338(5) Uani 1 1 d D . . . .
 H6D H 0.2485(18) 0.642(2) 0.615(3) 0.056(12) Uiso 1 1 d D . . . .
 O7 O 0.26940(17) 0.5824(2) 0.84100(19) 0.0564(8) Uani 1 1 d D . . . .
 O8 O 0.18944(15) 0.69649(14) 0.95967(15) 0.0448(6) Uani 1 1 d . . . . .
 H8A H 0.154552 0.680772 1.003203 0.067 Uiso 1 1 d G . . . .
 H8B H 0.212710 0.737785 0.988887 0.067 Uiso 1 1 d G . . . .
 H7A H 0.305(3) 0.617(3) 0.825(6) 0.15(3) Uiso 1 1 d D . . . .
 H7B H 0.241(4) 0.618(3) 0.871(5) 0.13(3) 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
 Au1 Cl1 2.2781(8) . ?
 Au1 Cl2 2.2801(6) 6_575 ?
 Au1 Cl2 2.2800(6) . ?
 Au1 Cl3 2.2810(9) . ?
 O1 C1 1.213(4) . ?
 O2 C4 1.220(2) . ?
 O3 C7 1.221(3) . ?
 O4 C10 1.223(4) . ?
 N1 C1 1.373(2) . ?
 N1 C2 1.446(3) . ?
 N1 C3 1.446(3) . ?
 N2 C3 1.447(2) . ?
 N2 C4 1.367(2) . ?
 N2 C5 1.449(3) . ?
 N3 C4 1.375(2) . ?
 N3 C6 1.444(2) . ?
 N3 C8 1.451(2) 2_656 ?
 N4 C6 1.444(2) . ?
 N4 C7 1.369(3) . ?
 N4 C8 1.441(3) . ?
 N5 C5 1.454(3) 2_656 ?
 N5 C7 1.372(3) . ?
 N5 C9 1.443(2) . ?
 N6 C2 1.453(3) 2_656 ?
 N6 C9 1.447(3) . ?
 N6 C10 1.367(2) . ?
 C2 C2 1.565(4) 6_565 ?
 C2 H2 0.9800 . ?
 C3 H3A 0.9700 . ?
 C3 H3B 0.9700 . ?
 C5 H5 0.9800 . ?
 C5 C8 1.557(3) 2_656 ?
 C6 H6A 0.9700 . ?
 C6 H6B 0.9700 . ?
 C8 H8 0.9800 . ?
 C9 H9A 0.9700 . ?
 C9 H9B 0.9700 . ?
 O5 H5A 0.87(2) . ?
 O5 H5A 0.871(19) 6_565 ?
 O5 H5B 0.837(19) . ?
 O6 H6C 0.819(17) . ?
 O6 H6D 0.820(18) . ?
 O7 H7A 0.84(2) . ?
 O7 H7B 0.851(19) . ?
 O8 H8A 0.8500 . ?
 O8 H8B 0.8499 . ?

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
 Cl1 Au1 Cl2 89.464(14) . . ?
 Cl1 Au1 Cl2 89.464(14) . 6_575 ?
 Cl1 Au1 Cl3 178.79(4) . . ?
 Cl2 Au1 Cl2 178.93(3) . 6_575 ?
 Cl2 Au1 Cl3 90.535(14) 6_575 . ?
 Cl2 Au1 Cl3 90.535(14) . . ?
 C1 N1 C2 112.91(17) . . ?
 C1 N1 C3 121.46(18) . . ?
 C3 N1 C2 124.95(17) . . ?
 C3 N2 C5 123.74(16) . . ?
 C4 N2 C3 123.32(17) . . ?
 C4 N2 C5 112.86(16) . . ?
 C4 N3 C6 122.01(16) . . ?
 C4 N3 C8 112.34(15) . 2_656 ?
 C6 N3 C8 122.67(16) . 2_656 ?
 C7 N4 C6 122.68(17) . . ?
 C7 N4 C8 113.29(16) . . ?
 C8 N4 C6 123.06(17) . . ?
 C7 N5 C5 112.62(16) . 2_656 ?
 C7 N5 C9 122.50(17) . . ?
 C9 N5 C5 122.96(16) . 2_656 ?
 C9 N6 C2 124.68(17) . 2_656 ?
 C10 N6 C2 113.19(18) . 2_656 ?
 C10 N6 C9 122.02(19) . . ?
 O1 C1 N1 126.07(12) . . ?
 O1 C1 N1 126.07(12) . 6_565 ?
 N1 C1 N1 107.8(2) 6_565 . ?
 N1 C2 N6 115.69(16) . 2_656 ?
 N1 C2 C2 103.08(10) . 6_565 ?
 N1 C2 H2 111.5 . . ?
 N6 C2 C2 102.84(11) 2_656 6_565 ?
 N6 C2 H2 111.5 2_656 . ?
 C2 C2 H2 111.5 6_565 . ?
 N1 C3 N2 114.23(16) . . ?
 N1 C3 H3A 108.7 . . ?
 N1 C3 H3B 108.7 . . ?
 N2 C3 H3A 108.7 . . ?
 N2 C3 H3B 108.7 . . ?
 H3A C3 H3B 107.6 . . ?
 O2 C4 N2 125.75(18) . . ?
 O2 C4 N3 126.01(18) . . ?
 N2 C4 N3 108.24(16) . . ?
 N2 C5 N5 114.56(16) . 2_656 ?
 N2 C5 H5 111.8 . . ?
 N2 C5 C8 103.10(15) . 2_656 ?
 N5 C5 H5 111.8 2_656 . ?
 N5 C5 C8 102.96(15) 2_656 2_656 ?
 C8 C5 H5 111.8 2_656 . ?
 N3 C6 N4 113.74(16) . . ?
 N3 C6 H6A 108.8 . . ?
 N3 C6 H6B 108.8 . . ?
 N4 C6 H6A 108.8 . . ?
 N4 C6 H6B 108.8 . . ?
 H6A C6 H6B 107.7 . . ?
 O3 C7 N4 125.92(18) . . ?
 O3 C7 N5 126.44(19) . . ?
 N4 C7 N5 107.63(17) . . ?
 N3 C8 C5 103.35(15) 2_656 2_656 ?
 N3 C8 H8 111.9 2_656 . ?
 N4 C8 N3 113.91(16) . 2_656 ?
 N4 C8 C5 103.18(16) . 2_656 ?
 N4 C8 H8 111.9 . . ?
 C5 C8 H8 111.9 2_656 . ?
 N5 C9 N6 114.11(16) . . ?
 N5 C9 H9A 108.7 . . ?
 N5 C9 H9B 108.7 . . ?
 N6 C9 H9A 108.7 . . ?
 N6 C9 H9B 108.7 . . ?
 H9A C9 H9B 107.6 . . ?
 O4 C10 N6 126.05(13) . . ?
 O4 C10 N6 126.05(13) . 6_565 ?
 N6 C10 N6 107.9(3) 6_565 . ?
 H5A O5 H5A 103(9) . 6_565 ?
 H5A O5 H5B 105(5) . . ?
 H5B O5 H5A 105(5) . 6_565 ?
 H6C O6 H6D 107(3) . . ?
 H7A O7 H7B 92(6) . . ?
 H8A O8 H8B 104.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 O6 H6C O7 0.819(17) 1.896(18) 2.713(3) 174(3) . yes
 O5 H5A O6 0.87(2) 1.64(3) 2.482(3) 160(7) . yes
 O5 H5B O1 0.837(19) 1.801(19) 2.639(3) 180(5) . yes
 O6 H6D O2 0.820(18) 2.01(3) 2.668(2) 137(4) . yes
 O8 H8B O8 0.85 1.99 2.782(4) 153.9 7_567 yes
 O7 H7A O3 0.84(2) 2.00(4) 2.790(3) 156(7) . yes
 O7 H7B O8 0.851(19) 1.92(2) 2.765(4) 170(7) . yes

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
 C1 N1 C2 N6 -114.3(2) . . . 2_656 ?
 C1 N1 C2 C2 -2.89(18) . . . 6_565 ?
 C1 N1 C3 N2 101.4(2) . . . . ?
 C2 N1 C1 O1 -172.2(2) . . . . ?
 C2 N1 C1 N1 4.8(3) . . . 6_565 ?
 C2 N1 C3 N2 -88.7(2) . . . . ?
 C2 N6 C9 N5 84.6(2) 2_656 . . . ?
 C2 N6 C10 O4 175.0(2) 2_656 . . . ?
 C2 N6 C10 N6 -2.8(3) 2_656 . . 6_565 ?
 C3 N1 C1 O1 -1.1(4) . . . . ?
 C3 N1 C1 N1 175.84(12) . . . 6_565 ?
 C3 N1 C2 N6 75.0(2) . . . 2_656 ?
 C3 N1 C2 C2 -173.59(15) . . . 6_565 ?
 C3 N2 C4 O2 2.6(3) . . . . ?
 C3 N2 C4 N3 -176.39(17) . . . . ?
 C3 N2 C5 N5 -74.5(2) . . . 2_656 ?
 C3 N2 C5 C8 174.46(17) . . . 2_656 ?
 C4 N2 C3 N1 -98.0(2) . . . . ?
 C4 N2 C5 N5 108.69(19) . . . 2_656 ?
 C4 N2 C5 C8 -2.4(2) . . . 2_656 ?
 C4 N3 C6 N4 112.9(2) . . . . ?
 C5 N2 C3 N1 85.5(2) . . . . ?
 C5 N2 C4 O2 179.44(19) . . . . ?
 C5 N2 C4 N3 0.5(2) . . . . ?
 C5 N5 C7 O3 -173.18(19) 2_656 . . . ?
 C5 N5 C7 N4 6.0(2) 2_656 . . . ?
 C5 N5 C9 N6 -90.8(2) 2_656 . . . ?
 C6 N3 C4 O2 -16.1(3) . . . . ?
 C6 N3 C4 N2 162.85(16) . . . . ?
 C6 N4 C7 O3 6.1(3) . . . . ?
 C6 N4 C7 N5 -173.09(16) . . . . ?
 C6 N4 C8 N3 -79.0(2) . . . 2_656 ?
 C6 N4 C8 C5 169.69(16) . . . 2_656 ?
 C7 N4 C6 N3 -109.6(2) . . . . ?
 C7 N4 C8 N3 111.97(19) . . . 2_656 ?
 C7 N4 C8 C5 0.7(2) . . . 2_656 ?
 C7 N5 C9 N6 106.1(2) . . . . ?
 C8 N3 C4 O2 -177.06(18) 2_656 . . . ?
 C8 N3 C4 N2 1.9(2) 2_656 . . . ?
 C8 N3 C6 N4 -88.1(2) 2_656 . . . ?
 C8 N4 C6 N3 82.4(2) . . . . ?
 C8 N4 C7 O3 175.16(19) . . . . ?
 C8 N4 C7 N5 -4.0(2) . . . . ?
 C9 N5 C7 O3 -8.5(3) . . . . ?
 C9 N5 C7 N4 170.64(17) . . . . ?
 C9 N6 C10 O4 -1.2(4) . . . . ?
 C9 N6 C10 N6 -179.05(12) . . . 6_565 ?
 C10 N6 C9 N5 -99.6(2) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 0.500 140.9 31.5 ?
 2 0.500 0.500 0.500 140.9 31.5 ?

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_date_sample_data_collection  2019-12-27
_olex2_date_sample_submission      2019-12-26
_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MITIGEN holder'
_olex2_submission_original_sample_id  cx1758_1
_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  1.369
_oxdiff_exptl_absorpt_empirical_full_min  0.765
_vrf_PLAT417_cx1758_1
;
PROBLEM: Short Inter D-H..H-D H8B ..H8B . 1.29 Ang.
RESPONSE: Hydrogen atoms are refined in riding models and allowed to freely
rotate to the position of maximum electron density.  This distance
should be considered with care.
;
