data_hs1_100k_0m_a
_audit_creation_date               2018-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'Cl, C25 H27 N6 O3, 3(C2 H6 O)'
_chemical_formula_sum              'C31 H45 Cl N6 O6'
_chemical_formula_weight           633.19
_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                     10.6172(14)
_cell_length_b                     12.2394(16)
_cell_length_c                     12.8906(17)
_cell_angle_alpha                  97.354(4)
_cell_angle_beta                   90.322(5)
_cell_angle_gamma                  94.404(4)
_cell_volume                       1656.2(4)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      2964
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        27.41
_cell_measurement_theta_min        2.46
_shelx_estimated_absorpt_T_max     0.968
_shelx_estimated_absorpt_T_min     0.922
_exptl_absorpt_coefficient_mu      0.166
_exptl_absorpt_correction_T_max    0.7455
_exptl_absorpt_correction_T_min    0.6952
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0419 before and 0.0353 after correction.
The Ratio of minimum to maximum transmission is 0.9325.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'colourless'
_exptl_crystal_density_diffrn      1.272
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'needle'
_exptl_crystal_F_000               678
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.2
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0249
_diffrn_reflns_av_unetI/netI       0.0511
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.995
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         14
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              11735
_diffrn_reflns_point_group_measured_fraction_full  0.995
_diffrn_reflns_point_group_measured_fraction_max  0.995
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           25.348
_diffrn_reflns_theta_min           1.593
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.995
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4221
_reflns_number_total               6031
_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         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max           1.137
_refine_diff_density_min           -0.438
_refine_diff_density_rms           0.063
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       414
_refine_ls_number_reflns           6031
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0930
_refine_ls_R_factor_gt             0.0592
_refine_ls_restrained_S_all        1.023
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0701P)²+1.9473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1435
_refine_ls_wR_factor_ref           0.1623
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C015(H01A,H01B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C17(H17), C11(H11), C19(H19), C1(H1), C12(H12), C20(H20),
 C14(H14), C21(H21), C3(H3A), C13(H13), C22(H22), C6(H6), C5(H5A), C4(H4)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C8(H8A,H8B,
 H8C), C28(H28A,H28B,H28C), C018(H01C,H01D,H01E)
2.d Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O006(H006), O5(H5B)
;
_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 0.65900(7) 0.35926(6) 0.27279(6) 0.0289(2) Uani 1 1 d . . . . .
 O2 O 1.13835(19) 0.21521(16) 0.57093(16) 0.0253(5) Uani 1 1 d . . . . .
 O3 O 0.3674(2) 0.54636(16) 0.22432(16) 0.0272(5) Uani 1 1 d . . . . .
 O4 O 0.5578(2) 0.80997(17) 0.67682(17) 0.0295(5) Uani 1 1 d . . . . .
 H4A H 0.498236 0.765272 0.690809 0.044 Uiso 1 1 calc GR . . . .
 O1 O 0.7549(2) 0.92106(17) 0.94319(17) 0.0307(5) Uani 1 1 d . . . . .
 O006 O 0.9252(2) 0.49788(17) 0.26902(17) 0.0275(5) Uani 1 1 d . . . . .
 H006 H 0.864024 0.452274 0.277313 0.041 Uiso 1 1 calc GR . . . .
 N2 N 0.7506(2) 0.65403(18) 0.64033(18) 0.0181(5) Uani 1 1 d . . . . .
 H2 H 0.693730 0.700744 0.631229 0.022 Uiso 1 1 calc R . . . .
 N3 N 0.8540(2) 0.49831(18) 0.58530(19) 0.0173(5) Uani 1 1 d . . . . .
 N6 N 0.5979(2) 0.61863(18) 0.47553(18) 0.0171(5) Uani 1 1 d . . . . .
 N5 N 0.6878(2) 0.54426(19) 0.48643(19) 0.0173(5) Uani 1 1 d . . . . .
 N4 N 0.8639(2) 0.40687(17) 0.51085(17) 0.0172(5) Uani 1 1 d . . . . .
 N1 N 0.8293(2) 0.66924(18) 0.72722(17) 0.0182(5) Uani 1 1 d . . . . .
 O5 O 0.3763(2) 0.7207(2) 0.9681(2) 0.0503(7) Uani 1 1 d . . . . .
 H5B H 0.355947 0.695460 0.906096 0.075 Uiso 1 1 calc GR . . . .
 C25 C 0.7642(2) 0.5656(2) 0.5708(2) 0.0153(6) Uani 1 1 d . . . . .
 C2 C 0.8862(3) 0.7791(2) 0.8896(2) 0.0191(6) Uani 1 1 d . . . . .
 C10 C 0.9702(3) 0.2436(2) 0.4604(2) 0.0179(6) Uani 1 1 d . . . . .
 C9 C 0.9491(3) 0.3436(2) 0.5315(2) 0.0183(6) Uani 1 1 d . . . . .
 H9 H 0.999003 0.361759 0.593606 0.022 Uiso 1 1 calc R . . . .
 C17 C 0.5254(3) 0.5950(2) 0.3946(2) 0.0179(6) Uani 1 1 d . . . . .
 H17 H 0.534782 0.529814 0.347576 0.021 Uiso 1 1 calc R . . . .
 C18 C 0.4281(3) 0.6688(2) 0.3748(2) 0.0183(6) Uani 1 1 d . . . . .
 C15 C 1.0682(3) 0.1789(2) 0.4820(2) 0.0201(6) Uani 1 1 d . . . . .
 C11 C 0.8952(3) 0.2111(2) 0.3715(2) 0.0213(6) Uani 1 1 d . . . . .
 H11 H 0.827982 0.253989 0.356614 0.026 Uiso 1 1 calc R . . . .
 C19 C 0.4099(3) 0.7649(2) 0.4420(2) 0.0222(7) Uani 1 1 d . . . . .
 H19 H 0.461381 0.782801 0.503228 0.027 Uiso 1 1 calc R . . . .
 C7 C 0.8553(3) 0.8647(2) 0.9662(2) 0.0231(7) Uani 1 1 d . . . . .
 C23 C 0.3487(3) 0.6431(2) 0.2857(2) 0.0213(6) Uani 1 1 d . . . . .
 C1 C 0.8103(3) 0.7542(2) 0.7935(2) 0.0194(6) Uani 1 1 d . . . . .
 H1 H 0.746561 0.801058 0.779759 0.023 Uiso 1 1 calc R . . . .
 C12 C 0.9171(3) 0.1172(2) 0.3045(2) 0.0246(7) Uani 1 1 d . . . . .
 H12 H 0.865395 0.095805 0.243853 0.030 Uiso 1 1 calc R . . . .
 C20 C 0.3194(3) 0.8343(2) 0.4218(2) 0.0250(7) Uani 1 1 d . . . . .
 H20 H 0.308642 0.899293 0.468686 0.030 Uiso 1 1 calc R . . . .
 C14 C 1.0907(3) 0.0842(2) 0.4149(2) 0.0253(7) Uani 1 1 d . . . . .
 H14 H 1.157225 0.040506 0.429401 0.030 Uiso 1 1 calc R . . . .
 C21 C 0.2440(3) 0.8086(2) 0.3324(2) 0.0280(7) Uani 1 1 d . . . . .
 H21 H 0.182131 0.856880 0.317719 0.034 Uiso 1 1 calc R . . . .
 C3 C 0.9900(3) 0.7211(2) 0.9071(2) 0.0270(7) Uani 1 1 d . . . . .
 H3A H 1.013099 0.664311 0.855042 0.032 Uiso 1 1 calc R . . . .
 C13 C 1.0144(3) 0.0546(3) 0.3262(3) 0.0294(7) Uani 1 1 d . . . . .
 H13 H 1.029488 -0.009706 0.279809 0.035 Uiso 1 1 calc R . . . .
 C22 C 0.2580(3) 0.7135(2) 0.2645(2) 0.0260(7) Uani 1 1 d . . . . .
 H22 H 0.205879 0.696311 0.203543 0.031 Uiso 1 1 calc R . . . .
 C6 C 0.9245(3) 0.8874(3) 1.0594(2) 0.0320(8) Uani 1 1 d . . . . .
 H6 H 0.901906 0.943650 1.112229 0.038 Uiso 1 1 calc R . . . .
 C16 C 1.2426(3) 0.1536(2) 0.5933(3) 0.0295(7) Uani 1 1 d . . . . .
 H16A H 1.211220 0.078151 0.602835 0.044 Uiso 1 1 calc GR . . . .
 H16B H 1.286231 0.189292 0.657348 0.044 Uiso 1 1 calc GR . . . .
 H16C H 1.301462 0.151144 0.534908 0.044 Uiso 1 1 calc GR . . . .
 C5 C 1.0271(3) 0.8270(3) 1.0742(3) 0.0371(9) Uani 1 1 d . . . . .
 H5A H 1.075140 0.842916 1.137480 0.044 Uiso 1 1 calc R . . . .
 C4 C 1.0605(3) 0.7444(3) 0.9989(3) 0.0347(8) Uani 1 1 d . . . . .
 H4 H 1.131224 0.703955 1.009856 0.042 Uiso 1 1 calc R . . . .
 C27 C 0.5441(3) 0.9164(3) 0.7352(3) 0.0351(8) Uani 1 1 d . . . . .
 H27A H 0.626373 0.960798 0.738693 0.042 Uiso 1 1 calc R . . . .
 H27B H 0.519338 0.906785 0.807595 0.042 Uiso 1 1 calc R . . . .
 C24 C 0.2888(3) 0.5181(3) 0.1326(2) 0.0315(8) Uani 1 1 d . . . . .
 H24A H 0.200106 0.510979 0.153023 0.047 Uiso 1 1 calc GR . . . .
 H24B H 0.311601 0.447749 0.095061 0.047 Uiso 1 1 calc GR . . . .
 H24C H 0.301107 0.576156 0.087091 0.047 Uiso 1 1 calc GR . . . .
 C26 C 0.4468(3) 0.9775(3) 0.6866(3) 0.0356(8) Uani 1 1 d . . . . .
 H26A H 0.469200 0.984581 0.614009 0.053 Uiso 1 1 calc GR . . . .
 H26B H 0.443657 1.051202 0.726045 0.053 Uiso 1 1 calc GR . . . .
 H26C H 0.363868 0.936625 0.688063 0.053 Uiso 1 1 calc GR . . . .
 C8 C 0.7176(4) 1.0081(3) 1.0194(3) 0.0430(10) Uani 1 1 d . . . . .
 H8A H 0.689849 0.977289 1.082753 0.065 Uiso 1 1 calc GR . . . .
 H8B H 0.648090 1.043912 0.990874 0.065 Uiso 1 1 calc GR . . . .
 H8C H 0.789571 1.062690 1.036745 0.065 Uiso 1 1 calc GR . . . .
 C015 C 0.8824(4) 0.5844(3) 0.2162(3) 0.0542(11) Uani 1 1 d . . . . .
 H01A H 0.949837 0.645422 0.220771 0.065 Uiso 1 1 calc R . . . .
 H01B H 0.807974 0.613395 0.253050 0.065 Uiso 1 1 calc R . . . .
 C29 C 0.5048(4) 0.7285(5) 0.9791(3) 0.0640(13) Uani 1 1 d . . . . .
 H29A H 0.539618 0.791908 0.944810 0.077 Uiso 1 1 calc R . . . .
 H29B H 0.536965 0.660920 0.941280 0.077 Uiso 1 1 calc R . . . .
 C28 C 0.5527(4) 0.7421(4) 1.0850(3) 0.0663(14) Uani 1 1 d . . . . .
 H28A H 0.511012 0.801263 1.126639 0.100 Uiso 1 1 calc GR . . . .
 H28B H 0.644031 0.761511 1.085447 0.100 Uiso 1 1 calc GR . . . .
 H28C H 0.535735 0.672954 1.114990 0.100 Uiso 1 1 calc GR . . . .
 C018 C 0.8487(5) 0.5511(4) 0.1079(3) 0.0638(13) Uani 1 1 d . . . . .
 H01C H 0.780692 0.491737 0.102492 0.096 Uiso 1 1 calc GR . . . .
 H01D H 0.922558 0.524514 0.070106 0.096 Uiso 1 1 calc GR . . . .
 H01E H 0.820031 0.614341 0.077348 0.096 Uiso 1 1 calc GR . . . .
 H3 H 0.905(3) 0.511(2) 0.637(2) 0.018(8) Uiso 1 1 d . . . . .
 H5 H 0.696(3) 0.489(3) 0.444(3) 0.033(10) 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
 O2 C15 1.369(3) . ?
 O2 C16 1.434(3) . ?
 O3 C23 1.366(3) . ?
 O3 C24 1.432(3) . ?
 O4 H4A 0.8400 . ?
 O4 C27 1.437(3) . ?
 O1 C7 1.365(4) . ?
 O1 C8 1.435(4) . ?
 O006 H006 0.8400 . ?
 O006 C015 1.430(4) . ?
 N2 H2 0.8800 . ?
 N2 N1 1.379(3) . ?
 N2 C25 1.332(3) . ?
 N3 N4 1.389(3) . ?
 N3 C25 1.334(3) . ?
 N3 H3 0.84(3) . ?
 N6 N5 1.387(3) . ?
 N6 C17 1.282(3) . ?
 N5 C25 1.339(3) . ?
 N5 H5 0.83(3) . ?
 N4 C9 1.284(4) . ?
 N1 C1 1.288(3) . ?
 O5 H5B 0.8400 . ?
 O5 C29 1.366(5) . ?
 C2 C7 1.405(4) . ?
 C2 C1 1.459(4) . ?
 C2 C3 1.389(4) . ?
 C10 C9 1.464(4) . ?
 C10 C15 1.403(4) . ?
 C10 C11 1.390(4) . ?
 C9 H9 0.9500 . ?
 C17 H17 0.9500 . ?
 C17 C18 1.466(4) . ?
 C18 C19 1.395(4) . ?
 C18 C23 1.408(4) . ?
 C15 C14 1.391(4) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.382(4) . ?
 C19 H19 0.9500 . ?
 C19 C20 1.376(4) . ?
 C7 C6 1.390(4) . ?
 C23 C22 1.388(4) . ?
 C1 H1 0.9500 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.381(4) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.388(4) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.390(4) . ?
 C21 H21 0.9500 . ?
 C21 C22 1.383(4) . ?
 C3 H3A 0.9500 . ?
 C3 C4 1.383(4) . ?
 C13 H13 0.9500 . ?
 C22 H22 0.9500 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.388(5) . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C5 H5A 0.9500 . ?
 C5 C4 1.378(4) . ?
 C4 H4 0.9500 . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 C26 1.500(4) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C015 H01A 0.9900 . ?
 C015 H01B 0.9900 . ?
 C015 C018 1.439(6) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C28 1.439(5) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C018 H01C 0.9800 . ?
 C018 H01D 0.9800 . ?
 C018 H01E 0.9800 . ?

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
 C15 O2 C16 117.6(2) . . ?
 C23 O3 C24 117.1(2) . . ?
 C27 O4 H4A 109.5 . . ?
 C7 O1 C8 118.4(2) . . ?
 C015 O006 H006 109.5 . . ?
 N1 N2 H2 121.4 . . ?
 C25 N2 H2 121.4 . . ?
 C25 N2 N1 117.2(2) . . ?
 N4 N3 H3 120(2) . . ?
 C25 N3 N4 117.7(2) . . ?
 C25 N3 H3 122(2) . . ?
 C17 N6 N5 115.3(2) . . ?
 N6 N5 H5 123(2) . . ?
 C25 N5 N6 117.0(2) . . ?
 C25 N5 H5 120(2) . . ?
 C9 N4 N3 114.5(2) . . ?
 C1 N1 N2 114.8(2) . . ?
 C29 O5 H5B 109.5 . . ?
 N2 C25 N3 119.9(2) . . ?
 N2 C25 N5 120.0(2) . . ?
 N3 C25 N5 120.1(2) . . ?
 C7 C2 C1 119.6(3) . . ?
 C3 C2 C7 118.6(3) . . ?
 C3 C2 C1 121.7(3) . . ?
 C15 C10 C9 119.6(3) . . ?
 C11 C10 C9 121.4(3) . . ?
 C11 C10 C15 119.0(2) . . ?
 N4 C9 C10 120.7(3) . . ?
 N4 C9 H9 119.6 . . ?
 C10 C9 H9 119.6 . . ?
 N6 C17 H17 120.1 . . ?
 N6 C17 C18 119.8(2) . . ?
 C18 C17 H17 120.1 . . ?
 C19 C18 C17 122.2(3) . . ?
 C19 C18 C23 117.9(3) . . ?
 C23 C18 C17 119.9(2) . . ?
 O2 C15 C10 116.0(2) . . ?
 O2 C15 C14 123.5(3) . . ?
 C14 C15 C10 120.5(3) . . ?
 C10 C11 H11 119.6 . . ?
 C12 C11 C10 120.8(3) . . ?
 C12 C11 H11 119.6 . . ?
 C18 C19 H19 119.1 . . ?
 C20 C19 C18 121.7(3) . . ?
 C20 C19 H19 119.1 . . ?
 O1 C7 C2 116.0(2) . . ?
 O1 C7 C6 123.6(3) . . ?
 C6 C7 C2 120.3(3) . . ?
 O3 C23 C18 115.7(2) . . ?
 O3 C23 C22 123.7(3) . . ?
 C22 C23 C18 120.6(3) . . ?
 N1 C1 C2 120.4(3) . . ?
 N1 C1 H1 119.8 . . ?
 C2 C1 H1 119.8 . . ?
 C11 C12 H12 120.1 . . ?
 C13 C12 C11 119.7(3) . . ?
 C13 C12 H12 120.1 . . ?
 C19 C20 H20 120.3 . . ?
 C19 C20 C21 119.4(3) . . ?
 C21 C20 H20 120.3 . . ?
 C15 C14 H14 120.5 . . ?
 C13 C14 C15 119.0(3) . . ?
 C13 C14 H14 120.5 . . ?
 C20 C21 H21 119.7 . . ?
 C22 C21 C20 120.6(3) . . ?
 C22 C21 H21 119.7 . . ?
 C2 C3 H3A 119.3 . . ?
 C4 C3 C2 121.3(3) . . ?
 C4 C3 H3A 119.3 . . ?
 C12 C13 C14 121.0(3) . . ?
 C12 C13 H13 119.5 . . ?
 C14 C13 H13 119.5 . . ?
 C23 C22 H22 120.2 . . ?
 C21 C22 C23 119.7(3) . . ?
 C21 C22 H22 120.2 . . ?
 C7 C6 H6 120.4 . . ?
 C5 C6 C7 119.2(3) . . ?
 C5 C6 H6 120.4 . . ?
 O2 C16 H16A 109.5 . . ?
 O2 C16 H16B 109.5 . . ?
 O2 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C6 C5 H5A 119.4 . . ?
 C4 C5 C6 121.2(3) . . ?
 C4 C5 H5A 119.4 . . ?
 C3 C4 H4 120.4 . . ?
 C5 C4 C3 119.2(3) . . ?
 C5 C4 H4 120.4 . . ?
 O4 C27 H27A 109.3 . . ?
 O4 C27 H27B 109.3 . . ?
 O4 C27 C26 111.8(3) . . ?
 H27A C27 H27B 107.9 . . ?
 C26 C27 H27A 109.3 . . ?
 C26 C27 H27B 109.3 . . ?
 O3 C24 H24A 109.5 . . ?
 O3 C24 H24B 109.5 . . ?
 O3 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C27 C26 H26A 109.5 . . ?
 C27 C26 H26B 109.5 . . ?
 C27 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 O1 C8 H8A 109.5 . . ?
 O1 C8 H8B 109.5 . . ?
 O1 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 O006 C015 H01A 108.7 . . ?
 O006 C015 H01B 108.7 . . ?
 O006 C015 C018 114.2(4) . . ?
 H01A C015 H01B 107.6 . . ?
 C018 C015 H01A 108.7 . . ?
 C018 C015 H01B 108.7 . . ?
 O5 C29 H29A 108.4 . . ?
 O5 C29 H29B 108.4 . . ?
 O5 C29 C28 115.7(4) . . ?
 H29A C29 H29B 107.4 . . ?
 C28 C29 H29A 108.4 . . ?
 C28 C29 H29B 108.4 . . ?
 C29 C28 H28A 109.5 . . ?
 C29 C28 H28B 109.5 . . ?
 C29 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C015 C018 H01C 109.5 . . ?
 C015 C018 H01D 109.5 . . ?
 C015 C018 H01E 109.5 . . ?
 H01C C018 H01D 109.5 . . ?
 H01C C018 H01E 109.5 . . ?
 H01D C018 H01E 109.5 . . ?


_olex2_submission_special_instructions  'No special instructions were received'
