data_sa3316
_audit_creation_date              2017-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5289)
;
_shelx_SHELXL_version_number      '2014/7'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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. C71, 3-8.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety
'C48 H20 Cl4 N12 O12, 4(C3 H7 N O), 2(C2 H3 N)'
_chemical_formula_sum             'C64 H54 Cl4 N18 O16'
_chemical_formula_weight          1473.05
_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' 0.0033 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'
 '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       '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                    12.036(5)
_cell_length_b                    12.274(6)
_cell_length_c                    13.289(5)
_cell_angle_alpha                 82.49(3)
_cell_angle_beta                  67.68(3)
_cell_angle_gamma                 67.96(2)
_cell_volume                      1683.3(13)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     5313
_cell_measurement_temperature     173.1500
_cell_measurement_theta_max       31.2119
_cell_measurement_theta_min       1.6567
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.259
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_correction_T_min   0.4909
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details    'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             Colorless
_exptl_crystal_density_diffrn     1.453
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              760
_exptl_crystal_size_max           0.34
_exptl_crystal_size_mid           0.19
_exptl_crystal_size_min           0.03
_exptl_special_details
;
 ?
;
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   ?
_diffrn_reflns_av_unetI/netI      0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_number             6040
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.199
_diffrn_reflns_theta_max          25.199
_diffrn_reflns_theta_min          1.790
_diffrn_ambient_temperature       173.1500
_diffrn_detector_area_resol_mean  28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type   'Saturn724+ CCD' 
_diffrn_measurement_method        'ω scans at fixed χ = 45°'    
_diffrn_number_total              7622
_diffrn_orient_matrix_type        d*Trek
_diffrn_orient_matrix_UB_11       0.0410
_diffrn_orient_matrix_UB_12       -0.0862
_diffrn_orient_matrix_UB_13       -0.0108
_diffrn_orient_matrix_UB_21       -0.0070
_diffrn_orient_matrix_UB_22       0.0208
_diffrn_orient_matrix_UB_23       0.0851
_diffrn_orient_matrix_UB_31       -0.0811
_diffrn_orient_matrix_UB_32       -0.0054
_diffrn_orient_matrix_UB_33       -0.0042
_diffrn_radiation_detector        CCD
_diffrn_radiation_monochromator   'graphite'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'Sealed Tube'
_diffrn_source_current            30.0000
_diffrn_source_power              1.5000
_diffrn_source_voltage            50.0000
_diffrn_special_details
;
 ?
;
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 4853
_reflns_number_total              6040
_reflns_special_details
;
 _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        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection        'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction         'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
'SHELXT (Sheldrick, 2015)'
;
_refine_diff_density_max          0.740
_refine_diff_density_min          -0.435
_refine_diff_density_rms          0.105
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.774
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      465
_refine_ls_number_reflns          6040
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1525
_refine_ls_R_factor_gt            0.1334
_refine_ls_restrained_S_all       1.774
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.3218
_refine_ls_wR_factor_ref          0.3341
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.849(4) 0.151(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Riding coordinates:
 C31(H31A,H31B,H31C)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C9(H9), C14(H14), C16(H16), C17(H17), C18(H18), C21(H21),
 C23(H23), C24(H24), C30(H30), C27(H27)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C)
;
_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
 Cl1 Cl 0.65914(19) 0.58471(17) 0.43360(16) 0.0739(6) Uani 1 1 d . . . . .
 Cl2 Cl -0.30258(15) 0.98287(16) 0.19316(16) 0.0649(5) Uani 1 1 d . . . . .
 O1 O 0.0387(4) 1.0853(4) 0.2103(4) 0.0523(11) Uani 1 1 d . . . . .
 O2 O 0.4399(4) 0.9374(3) 0.2742(4) 0.0537(11) Uani 1 1 d . . . . .
 O3 O 0.4734(4) 0.5815(3) 0.1690(3) 0.0487(10) Uani 1 1 d . . . . .
 O4 O 0.1452(4) 0.7573(4) 0.0132(4) 0.0523(11) Uani 1 1 d . . . . .
 O5 O 0.5674(4) 0.7162(4) -0.3002(4) 0.0647(13) Uani 1 1 d . . . . .
 O6 O 0.7109(4) 0.5935(4) -0.2271(3) 0.0539(11) Uani 1 1 d . . . . .
 N1 N 0.5427(5) 0.7713(5) 0.3448(4) 0.0527(13) Uani 1 1 d . . . . .
 N2 N 0.5529(5) 0.5861(4) 0.2960(4) 0.0509(13) Uani 1 1 d . . . . .
 N3 N 0.4555(4) 0.7634(4) 0.2131(4) 0.0429(11) Uani 1 1 d . . . . .
 N4 N -0.0606(4) 0.8697(4) 0.0906(4) 0.0477(12) Uani 1 1 d . . . . .
 N5 N -0.1167(4) 1.0370(4) 0.1965(4) 0.0474(12) Uani 1 1 d . . . . .
 N6 N 0.1063(4) 0.9205(4) 0.1049(4) 0.0457(12) Uani 1 1 d . . . . .
 C1 C 0.4801(5) 0.8190(5) 0.2759(5) 0.0453(14) Uani 1 1 d . . . . .
 C2 C 0.5763(6) 0.6553(6) 0.3461(5) 0.0524(15) Uani 1 1 d . . . . .
 C3 C 0.4945(5) 0.6476(5) 0.2277(5) 0.0440(13) Uani 1 1 d . . . . .
 C4 C 0.4358(5) 0.6337(5) 0.0815(5) 0.0421(13) Uani 1 1 d . . . . .
 C5 C 0.5319(5) 0.6289(5) -0.0196(5) 0.0426(13) Uani 1 1 d . . . . .
 H5 H 0.6181 0.5982 -0.0272 0.051 Uiso 1 1 calc R . . . .
 C6 C 0.4950(5) 0.6718(5) -0.1104(5) 0.0434(13) Uani 1 1 d . . . . .
 C7 C 0.3649(5) 0.7178(5) -0.0979(5) 0.0435(13) Uani 1 1 d . . . . .
 H7 H 0.3394 0.7470 -0.1569 0.052 Uiso 1 1 calc R . . . .
 C8 C 0.2766(5) 0.7183(5) 0.0039(5) 0.0454(14) Uani 1 1 d . . . . .
 C9 C 0.3085(5) 0.6779(5) 0.0949(5) 0.0454(14) Uani 1 1 d . . . . .
 H9 H 0.2453 0.6806 0.1630 0.054 Uiso 1 1 calc R . . . .
 C10 C 0.0605(5) 0.8533(5) 0.0736(5) 0.0412(13) Uani 1 1 d . . . . .
 C11 C -0.1429(5) 0.9613(5) 0.1555(5) 0.0470(14) Uani 1 1 d . . . . .
 C12 C 0.0109(6) 1.0109(5) 0.1683(5) 0.0456(14) Uani 1 1 d . . . . .
 C13 C 0.1701(5) 1.0729(5) 0.1786(5) 0.0490(15) Uani 1 1 d . . . . .
 C14 C 0.2411(5) 1.0015(5) 0.2389(5) 0.0444(14) Uani 1 1 d . . . . .
 H14 H 0.2072 0.9563 0.2954 0.053 Uiso 1 1 calc R . . . .
 C15 C 0.3645(5) 1.0001(5) 0.2116(5) 0.0446(14) Uani 1 1 d . . . . .
 C16 C 0.4155(5) 1.0670(5) 0.1288(6) 0.0524(16) Uani 1 1 d . . . . .
 H16 H 0.4987 1.0646 0.1121 0.063 Uiso 1 1 calc R . . . .
 C17 C 0.3407(6) 1.1384(5) 0.0701(6) 0.0554(16) Uani 1 1 d . . . . .
 H17 H 0.3735 1.1853 0.0150 0.066 Uiso 1 1 calc R . . . .
 C18 C 0.2171(6) 1.1397(5) 0.0939(6) 0.0510(15) Uani 1 1 d . . . . .
 H18 H 0.1678 1.1846 0.0534 0.061 Uiso 1 1 calc R . . . .
 C19 C 0.5907(5) 0.6648(5) -0.2214(5) 0.0477(14) Uani 1 1 d . . . . .
 C20 C 0.8128(6) 0.5790(6) -0.3284(5) 0.0502(15) Uani 1 1 d . . . . .
 C21 C 0.8545(5) 0.4825(6) -0.3900(5) 0.0491(15) Uani 1 1 d . . . . .
 H21 H 0.8101 0.4306 -0.3700 0.059 Uiso 1 1 calc R . . . .
 C22 C 0.9657(6) 0.4607(5) -0.4846(5) 0.0502(15) Uani 1 1 d . . . . .
 C23 C 1.0155(6) 0.3595(6) -0.5528(5) 0.0543(16) Uani 1 1 d . . . . .
 H23 H 0.9734 0.3059 -0.5353 0.065 Uiso 1 1 calc R . . . .
 C24 C 1.1249(6) 0.3407(6) -0.6437(6) 0.0581(17) Uani 1 1 d . . . . .
 H24 H 1.1573 0.2739 -0.6867 0.070 Uiso 1 1 calc R . . . .
 O39 O 1.0084(7) 0.7626(6) 0.2927(6) 0.100(2) Uani 1 1 d . . . . .
 N8 N 0.8277(7) 0.8670(6) 0.4260(6) 0.082(2) Uani 1 1 d . . . . .
 C28 C 0.8945(12) 0.9306(9) 0.4538(9) 0.114(4) Uani 1 1 d . . . . .
 H28A H 0.8563 1.0133 0.4434 0.171 Uiso 1 1 calc GR . . . .
 H28B H 0.9835 0.9033 0.4078 0.171 Uiso 1 1 calc GR . . . .
 H28C H 0.8872 0.9168 0.5285 0.171 Uiso 1 1 calc GR . . . .
 C29 C 0.6910(9) 0.8945(9) 0.4875(8) 0.097(3) Uani 1 1 d . . . . .
 H29A H 0.6773 0.8819 0.5635 0.145 Uiso 1 1 calc GR . . . .
 H29B H 0.6609 0.8445 0.4631 0.145 Uiso 1 1 calc GR . . . .
 H29C H 0.6448 0.9751 0.4766 0.145 Uiso 1 1 calc GR . . . .
 C30 C 0.8923(9) 0.7889(8) 0.3489(7) 0.084(2) Uani 1 1 d . . . . .
 H30 H 0.8482 0.7488 0.3341 0.101 Uiso 1 1 calc R . . . .
 O38 O 0.7535(5) 0.6309(5) 0.0673(5) 0.0848(17) Uani 1 1 d . . . . .
 N7 N 0.8987(6) 0.5267(5) 0.1429(5) 0.0693(17) Uani 1 1 d . . . . .
 C25 C 0.9934(9) 0.5301(10) 0.1806(9) 0.105(3) Uani 1 1 d . . . . .
 H25A H 0.9867 0.4884 0.2477 0.158 Uiso 1 1 calc GR . . . .
 H25B H 0.9801 0.6103 0.1923 0.158 Uiso 1 1 calc GR . . . .
 H25C H 1.0773 0.4939 0.1273 0.158 Uiso 1 1 calc GR . . . .
 C26 C 0.8794(10) 0.4185(8) 0.1482(10) 0.114(4) Uani 1 1 d . . . . .
 H26A H 0.9280 0.3785 0.0791 0.171 Uiso 1 1 calc GR . . . .
 H26B H 0.7898 0.4335 0.1659 0.171 Uiso 1 1 calc GR . . . .
 H26C H 0.9073 0.3703 0.2032 0.171 Uiso 1 1 calc GR . . . .
 C27 C 0.8330(8) 0.6223(7) 0.1035(7) 0.077(2) Uani 1 1 d . . . . .
 H27 H 0.8505 0.6898 0.1040 0.092 Uiso 1 1 calc R . . . .
 N9 N 0.2427(7) 0.7567(8) 0.4634(6) 0.094(2) Uani 1 1 d . . . . .
 C31 C 0.3295(8) 0.7311(8) 0.6172(7) 0.083(2) Uani 1 1 d . . . . .
 H31A H 0.4160 0.7303 0.5866 0.124 Uiso 1 1 d R . . . .
 H31B H 0.3285 0.6589 0.6547 0.124 Uiso 1 1 d R . . . .
 H31C H 0.2768 0.7960 0.6674 0.124 Uiso 1 1 d R . . . .
 C32 C 0.2807(7) 0.7430(8) 0.5324(7) 0.073(2) Uani 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
 Cl1 C2 1.751(6) . ?
 Cl2 C11 1.713(6) . ?
 O1 C12 1.327(7) . ?
 O1 C13 1.425(7) . ?
 O2 C1 1.349(7) . ?
 O2 C15 1.411(7) . ?
 O3 C3 1.342(7) . ?
 O3 C4 1.398(7) . ?
 O4 C8 1.430(7) . ?
 O4 C10 1.341(7) . ?
 O5 C19 1.221(7) . ?
 O6 C19 1.361(7) . ?
 O6 C20 1.412(7) . ?
 N1 C1 1.342(7) . ?
 N1 C2 1.325(8) . ?
 N2 C2 1.310(8) . ?
 N2 C3 1.340(7) . ?
 N3 C1 1.318(7) . ?
 N3 C3 1.333(7) . ?
 N4 C10 1.325(7) . ?
 N4 C11 1.325(8) . ?
 N5 C11 1.321(8) . ?
 N5 C12 1.352(7) . ?
 N6 C10 1.327(7) . ?
 N6 C12 1.347(8) . ?
 C4 C5 1.391(8) . ?
 C4 C9 1.368(8) . ?
 C5 C6 1.412(8) . ?
 C6 C7 1.401(8) . ?
 C6 C19 1.476(8) . ?
 C7 C8 1.365(8) . ?
 C8 C9 1.381(8) . ?
 C13 C14 1.384(8) . ?
 C13 C18 1.373(9) . ?
 C14 C15 1.382(8) . ?
 C15 C16 1.375(8) . ?
 C16 C17 1.396(8) . ?
 C17 C18 1.392(9) . ?
 C20 C21 1.349(9) . ?
 C20 C24 1.385(9) 2_764 ?
 C21 C22 1.409(8) . ?
 C22 C22 1.421(12) 2_764 ?
 C22 C23 1.430(9) . ?
 C23 C24 1.372(9) . ?
 C24 C20 1.385(9) 2_764 ?
 O39 C30 1.243(10) . ?
 N8 C28 1.471(12) . ?
 N8 C29 1.457(11) . ?
 N8 C30 1.290(11) . ?
 O38 C27 1.192(9) . ?
 N7 C25 1.424(10) . ?
 N7 C26 1.421(11) . ?
 N7 C27 1.316(9) . ?
 N9 C32 1.140(10) . ?
 C31 C32 1.425(12) . ?

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
 C12 O1 C13 118.4(5) . . ?
 C1 O2 C15 119.7(4) . . ?
 C3 O3 C4 118.1(4) . . ?
 C10 O4 C8 119.1(4) . . ?
 C19 O6 C20 118.4(5) . . ?
 C2 N1 C1 111.0(5) . . ?
 C2 N2 C3 110.5(5) . . ?
 C1 N3 C3 112.5(5) . . ?
 C10 N4 C11 112.4(5) . . ?
 C11 N5 C12 112.6(5) . . ?
 C10 N6 C12 111.4(5) . . ?
 N1 C1 O2 113.4(5) . . ?
 N3 C1 O2 119.2(5) . . ?
 N3 C1 N1 127.4(6) . . ?
 N1 C2 Cl1 114.5(5) . . ?
 N2 C2 Cl1 115.1(5) . . ?
 N2 C2 N1 130.3(6) . . ?
 N2 C3 O3 114.0(5) . . ?
 N3 C3 O3 118.0(5) . . ?
 N3 C3 N2 127.9(6) . . ?
 C5 C4 O3 117.8(5) . . ?
 C9 C4 O3 119.9(5) . . ?
 C9 C4 C5 122.1(5) . . ?
 C4 C5 C6 118.2(5) . . ?
 C5 C6 C19 121.8(5) . . ?
 C7 C6 C5 120.3(5) . . ?
 C7 C6 C19 117.8(5) . . ?
 C8 C7 C6 117.8(5) . . ?
 C7 C8 O4 116.7(5) . . ?
 C7 C8 C9 123.7(5) . . ?
 C9 C8 O4 119.5(5) . . ?
 C4 C9 C8 117.8(5) . . ?
 N4 C10 O4 113.4(5) . . ?
 N4 C10 N6 128.7(6) . . ?
 N6 C10 O4 117.8(5) . . ?
 N4 C11 Cl2 116.5(4) . . ?
 N5 C11 Cl2 115.8(5) . . ?
 N5 C11 N4 127.8(5) . . ?
 O1 C12 N5 113.3(5) . . ?
 O1 C12 N6 119.9(5) . . ?
 N6 C12 N5 126.9(6) . . ?
 C14 C13 O1 119.0(6) . . ?
 C18 C13 O1 117.7(5) . . ?
 C18 C13 C14 123.2(5) . . ?
 C15 C14 C13 117.2(6) . . ?
 C14 C15 O2 121.0(5) . . ?
 C16 C15 O2 116.7(5) . . ?
 C16 C15 C14 122.0(5) . . ?
 C15 C16 C17 119.2(5) . . ?
 C18 C17 C16 120.2(6) . . ?
 C13 C18 C17 118.2(6) . . ?
 O5 C19 O6 122.8(6) . . ?
 O5 C19 C6 125.2(5) . . ?
 O6 C19 C6 112.0(5) . . ?
 C21 C20 O6 119.5(6) . . ?
 C21 C20 C24 121.9(6) . 2_764 ?
 C24 C20 O6 118.3(6) 2_764 . ?
 C20 C21 C22 119.7(6) . . ?
 C21 C22 C22 120.5(7) . 2_764 ?
 C21 C22 C23 122.4(6) . . ?
 C22 C22 C23 117.1(7) 2_764 . ?
 C24 C23 C22 120.6(6) . . ?
 C23 C24 C20 120.2(7) . 2_764 ?
 C29 N8 C28 118.3(8) . . ?
 C30 N8 C28 118.9(9) . . ?
 C30 N8 C29 122.7(9) . . ?
 O39 C30 N8 125.8(10) . . ?
 C26 N7 C25 118.2(8) . . ?
 C27 N7 C25 119.7(8) . . ?
 C27 N7 C26 122.1(8) . . ?
 O38 C27 N7 126.5(9) . . ?
 N9 C32 C31 177.2(10) . . ?

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 C13 C14 C15 -174.3(5) . . . . ?
 O1 C13 C18 C17 172.9(5) . . . . ?
 O2 C15 C16 C17 -174.7(5) . . . . ?
 O3 C4 C5 C6 174.4(5) . . . . ?
 O3 C4 C9 C8 -173.9(5) . . . . ?
 O4 C8 C9 C4 175.5(5) . . . . ?
 O6 C20 C21 C22 -172.4(5) . . . . ?
 C1 O2 C15 C14 67.2(7) . . . . ?
 C1 O2 C15 C16 -118.2(6) . . . . ?
 C1 N1 C2 Cl1 179.9(4) . . . . ?
 C1 N1 C2 N2 -3.3(10) . . . . ?
 C1 N3 C3 O3 179.3(5) . . . . ?
 C1 N3 C3 N2 0.0(8) . . . . ?
 C2 N1 C1 O2 177.9(5) . . . . ?
 C2 N1 C1 N3 -2.0(9) . . . . ?
 C2 N2 C3 O3 176.6(5) . . . . ?
 C2 N2 C3 N3 -4.0(9) . . . . ?
 C3 O3 C4 C5 89.3(6) . . . . ?
 C3 O3 C4 C9 -96.5(6) . . . . ?
 C3 N2 C2 Cl1 -177.3(4) . . . . ?
 C3 N2 C2 N1 5.9(10) . . . . ?
 C3 N3 C1 O2 -176.5(5) . . . . ?
 C3 N3 C1 N1 3.4(8) . . . . ?
 C4 O3 C3 N2 -168.0(5) . . . . ?
 C4 O3 C3 N3 12.6(7) . . . . ?
 C4 C5 C6 C7 0.0(8) . . . . ?
 C4 C5 C6 C19 -176.9(5) . . . . ?
 C5 C4 C9 C8 0.1(8) . . . . ?
 C5 C6 C7 C8 -0.6(8) . . . . ?
 C5 C6 C19 O5 -167.4(6) . . . . ?
 C5 C6 C19 O6 12.3(8) . . . . ?
 C6 C7 C8 O4 -175.4(5) . . . . ?
 C6 C7 C8 C9 1.1(9) . . . . ?
 C7 C6 C19 O5 15.6(9) . . . . ?
 C7 C6 C19 O6 -164.7(5) . . . . ?
 C7 C8 C9 C4 -0.8(9) . . . . ?
 C8 O4 C10 N4 -169.6(5) . . . . ?
 C8 O4 C10 N6 12.7(8) . . . . ?
 C9 C4 C5 C6 0.3(8) . . . . ?
 C10 O4 C8 C7 -117.7(6) . . . . ?
 C10 O4 C8 C9 65.6(7) . . . . ?
 C10 N4 C11 Cl2 -174.2(4) . . . . ?
 C10 N4 C11 N5 4.5(9) . . . . ?
 C10 N6 C12 O1 177.8(5) . . . . ?
 C10 N6 C12 N5 -2.1(8) . . . . ?
 C11 N4 C10 O4 176.4(5) . . . . ?
 C11 N4 C10 N6 -6.2(9) . . . . ?
 C11 N5 C12 O1 -179.1(5) . . . . ?
 C11 N5 C12 N6 0.9(9) . . . . ?
 C12 O1 C13 C14 -90.3(7) . . . . ?
 C12 O1 C13 C18 94.4(7) . . . . ?
 C12 N5 C11 Cl2 176.5(4) . . . . ?
 C12 N5 C11 N4 -2.2(9) . . . . ?
 C12 N6 C10 O4 -177.6(5) . . . . ?
 C12 N6 C10 N4 5.1(9) . . . . ?
 C13 O1 C12 N5 -174.6(5) . . . . ?
 C13 O1 C12 N6 5.5(8) . . . . ?
 C13 C14 C15 O2 174.8(5) . . . . ?
 C13 C14 C15 C16 0.5(9) . . . . ?
 C14 C13 C18 C17 -2.2(9) . . . . ?
 C14 C15 C16 C17 -0.1(9) . . . . ?
 C15 O2 C1 N1 -175.4(5) . . . . ?
 C15 O2 C1 N3 4.6(8) . . . . ?
 C15 C16 C17 C18 -1.4(9) . . . . ?
 C16 C17 C18 C13 2.5(9) . . . . ?
 C18 C13 C14 C15 0.8(9) . . . . ?
 C19 O6 C20 C21 -99.4(7) . . . . ?
 C19 O6 C20 C24 87.0(7) . . . 2_764 ?
 C19 C6 C7 C8 176.4(5) . . . . ?
 C20 O6 C19 O5 0.2(9) . . . . ?
 C20 O6 C19 C6 -179.5(5) . . . . ?
 C20 C21 C22 C22 0.2(11) . . . 2_764 ?
 C20 C21 C22 C23 179.4(6) . . . . ?
 C21 C22 C23 C24 -179.3(6) . . . . ?
 C22 C22 C23 C24 -0.1(10) 2_764 . . . ?
 C22 C23 C24 C20 -1.1(10) . . . 2_764 ?
 C24 C20 C21 C22 1.0(9) 2_764 . . . ?
 C28 N8 C30 O39 -1.4(13) . . . . ?
 C29 N8 C30 O39 179.1(8) . . . . ?
 C25 N7 C27 O38 178.3(9) . . . . ?
 C26 N7 C27 O38 -1.0(14) . . . . ?

_audit_update_record
;
????
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.849(4)
 2 0.151(4)

