(15)N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical Calculations, and UV/vis-Spectrophotometric Titrations as Complementary Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine Superbases.
Schwamm, Ryan J.; Vianello, Robert; Maršavelski, Aleksandra; García, M Ángeles; Claramunt, Rosa M.; Alkorta, Ibon; Saame, Jaan; Leito, Ivo; Fitchett, Christopher M.; Edwards, Alison J.; Coles, Martyn P.; The Journal of organic chemistry 81 (2016) 7612–7625; doi:10.1021/acs.joc.6b01330

data_4037037
_publ_section_title
;
 (15)N NMR Spectroscopy, X-ray and Neutron Diffraction, Quantum-Chemical
 Calculations, and UV/vis-Spectrophotometric Titrations as Complementary
 Techniques for the Analysis of Pyridine-Supported Bicyclic Guanidine
 Superbases.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7612
_journal_page_last               7625
_journal_paper_doi               10.1021/acs.joc.6b01330
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C19 H29 N7, 2(C24 H20 B)'
_chemical_formula_sum            'C67 H69 B2 N7'
_chemical_formula_weight         2981.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.18 svn.r2945 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                82.288(2)
_cell_angle_beta                 74.892(2)
_cell_angle_gamma                88.820(2)
_cell_formula_units_Z            6
_cell_length_a                   14.8866(4)
_cell_length_b                   21.6382(5)
_cell_length_c                   26.3236(7)
_cell_measurement_reflns_used    19383
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.3140
_cell_measurement_theta_min      2.8670
_cell_volume                     8111.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega  -49.00   32.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000 -120.0000 81

  2 omega -116.00   -5.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -19.0000   60.0000 111

  3 omega  -43.00   12.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   37.0000   60.0000 55

  4 omega   12.00   58.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3755   77.0000   90.0000 46

  5 omega    2.00   81.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3755  -99.0000  -30.0000 79

  6 omega   44.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       42.3755 -125.0000  -90.0000 43

  7 omega   93.00  172.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   60.0000 79

  8 omega   82.00  122.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 40

  9 omega   43.00   85.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 42

 10 omega   62.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  150.0000 29

 11 omega  104.00  131.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -60.0000 27

 12 omega   38.00  109.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 71

 13 omega   91.00  122.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 31

 14 omega   41.00  122.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 81

 15 omega   49.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   90.0000 42

 16 omega   37.00   98.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 61

 17 omega   48.00   88.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 40

 18 omega   98.00  157.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   90.0000 59

 19 omega   43.00   72.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 29

 20 omega   42.00   69.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 27

 21 omega   72.00  122.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 50

 22 omega   64.00   98.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 34

 23 omega   77.00  137.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   30.0000 60

 24 omega  134.00  178.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -60.0000 44

 25 omega   73.00  100.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   30.0000 27

 26 omega   73.00   98.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 25

 27 omega   53.00   80.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -60.0000 27

 28 omega   42.00   84.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 42

 29 omega   74.00  152.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -120.0000 78

 30 omega   44.00   69.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   30.0000 25

 31 omega   38.00   80.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 42

 32 omega   43.00   91.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 48

 33 omega   31.00   83.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   90.0000 52

 34 omega  109.00  136.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -60.0000 27

 35 omega   81.00  136.00   1.0000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000   30.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0552364000
_diffrn_orient_matrix_UB_12      -0.0609219000
_diffrn_orient_matrix_UB_13      -0.0042300000
_diffrn_orient_matrix_UB_21      -0.0558421000
_diffrn_orient_matrix_UB_22      -0.0262222000
_diffrn_orient_matrix_UB_23      0.0564983000
_diffrn_orient_matrix_UB_31      -0.0729605000
_diffrn_orient_matrix_UB_32      -0.0276406000
_diffrn_orient_matrix_UB_33      -0.0230519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            86100
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.999
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3180
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2097
_refine_ls_number_reflns         33670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0646
_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/[\s^2^(Fo^2^)+(0.0783P)^2^+3.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24620
_reflns_number_total             33670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01330_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2025-10-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C201 H207 B6 N21'
_cod_original_formula_weight         2981.72
_cod_original_formula_moiety         '3(C19 H29 N7), 6(C24 H20 B)'
_cod_original_formula_units_Z            2
_cod_database_code               4037037
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         C8H22N4
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Others
 Fixed Uiso: HB(0.041) HC(0.041) H1BA(0.049) H2BA(0.049) H1AA(0.051)
 H2AA(0.051) H5AA(0.049) H6AA(0.049) H7BA(0.059) H8BA(0.059) H3BA(0.056)
 H4BA(0.056) HP(0.04) HQ(0.04) H5BA(0.047) H6BA(0.047) HT(0.049) HU(0.049)
 H9AA(0.047) H0BA(0.047) H9BA(0.053) H0CA(0.053) H7AA(0.049) H8AA(0.049)
 HK(0.038) HJ(0.039) H(0.035) H7CA(0.037) H8CA(0.037) H9CA(0.041) H0DA(0.041)
 H1DA(0.044) H2DA(0.044) H3DA(0.041) H4DA(0.041) H5DA(0.045) H6DA(0.045)
 H7DA(0.043) H8DA(0.043) H9DA(0.039) H0EA(0.039) H1EA(0.044) H2EA(0.044)
 H3EA(0.048) H4EA(0.048) H1(0.051) H2(0.051) H3(0.051) H4(0.051) H5(0.049)
 H6(0.049) H7(0.039) H8(0.039) H9(0.047) H10(0.047) H11(0.047) H12(0.047)
 H5EA(0.035) H6EA(0.037) H7EA(0.035) HH(0.034) HI(0.034) HZ(0.038) H0AA(0.038)
 HL(0.04) HM(0.04) HR(0.041) HS(0.041) HV(0.046) HW(0.046) HN(0.047) HO(0.047)
 HD(0.035) HE(0.035) HX(0.039) HY(0.039) H3AA(0.047) H4AA(0.047) H13(0.059)
 H14(0.059) H15(0.059) H16(0.059) H17(0.045) H18(0.045) H19(0.044) H1A(0.044)
 H1B(0.046) H1C(0.046) H1D(0.046) H1E(0.046) HG(0.035) HF(0.036) HA(0.035)
 H8EA(0.036) H9EA(0.041) H0FA(0.043) H1FA(0.043) H2FA(0.038) H3FA(0.038)
 H4FA(0.046) H5FA(0.051) H6FA(0.057) H7FA(0.047) H8FA(0.039) H9FA(0.042)
 H0GA(0.043) H1GA(0.043) H2GA(0.039) H3GA(0.038) H4GA(0.042) H5GA(0.04)
 H6GA(0.038) H7GA(0.035) H8GA(0.038) H9GA(0.042) H0HA(0.042) H1HA(0.043)
 H2HA(0.038) H3HA(0.041) H4HA(0.046) H5HA(0.047) H6HA(0.042) H7HA(0.036)
 H8HA(0.037) H9HA(0.043) H0IA(0.041) H1IA(0.04) H2IA(0.034) H3IA(0.036)
 H4IA(0.038) H5IA(0.042) H6IA(0.043) H7IA(0.037) H8IA(0.036) H9IA(0.041)
 H0JA(0.044) H1JA(0.046) H2JA(0.04) H3JA(0.037) H4JA(0.042) H5JA(0.045)
 H6JA(0.043) H7JA(0.038) H8JA(0.036) H9JA(0.039) H0KA(0.045) H1KA(0.05)
 H2KA(0.044) H3KA(0.04) H4KA(0.043) H5KA(0.042) H6KA(0.041) H7KA(0.036)
 H180(0.041) H181(0.046) H182(0.044) H183(0.043) H184(0.038) H186(0.035)
 H187(0.037) H188(0.04) H189(0.041) H190(0.038) H192(0.04) H193(0.044)
 H194(0.046) H195(0.049) H196(0.043) H198(0.04) H199(0.045) H200(0.044)
 H201(0.041) H202(0.036) H8KA(0.037) H9KA(0.041) H0LA(0.042) H1LA(0.04)
 H2LA(0.036) H3LA(0.043) H4LA(0.05) H5LA(0.047) H6LA(0.041) H7LA(0.034)
 H8LA(0.036) H9LA(0.04) H0MA(0.042) H1MA(0.041) H2MA(0.035) H3MA(0.037)
 H4MA(0.04) H5MA(0.039) H6MA(0.037) H7MA(0.033) H8MA(0.035) H9MA(0.04)
 H0NA(0.044) H1NA(0.044) H2NA(0.038) H3NA(0.034) H4NA(0.037) H5NA(0.039)
 H6NA(0.04) H7NA(0.036) H8NA(0.033) H9NA(0.038) H0OA(0.048) H1OA(0.055)
 H2OA(0.046) H3OA(0.036) H4OA(0.041) H5OA(0.044) H6OA(0.042) H7OA(0.038)
 Fixed X: HB(-0.1258) HC(-0.1037) H1BA(0.0087) H2BA(-0.0688) H1AA(-0.0278)
 H2AA(-0.0112) H5AA(-0.1465) H6AA(-0.1012) H7BA(-0.2489) H8BA(-0.2458) H3BA(-
 0.3805) H4BA(-0.3237) HP(-0.6013) HQ(-0.6696) H5BA(-0.5923) H6BA(-0.6957) HT(-
 0.7387) HU(-0.668) H9AA(-0.6149) H0BA(-0.7071) H9BA(-0.6074) H0CA(-0.6347)
 H7AA(-0.4735) H8AA(-0.4639) HK(-0.2196) HJ(-0.3461) H(-0.4915) H7CA(-0.2033)
 H8CA(-0.1355) H9CA(-0.2124) H0DA(-0.2857) H1DA(-0.3375) H2DA(-0.3338) H3DA(-
 0.3354) H4DA(-0.2723) H5DA(-0.2387) H6DA(-0.2219) H7DA(-0.1081) H8DA(-0.0769)
 H9DA(0.328) H0EA(0.258) H1EA(0.2865) H2EA(0.1816) H3EA(0.2288) H4EA(0.3269)
 H1(0.1812) H2(0.2898) H3(0.2911) H4(0.2241) H5(0.2824) H6(0.2162) H7(0.0962)
 H8(0.1602) H9(0.0843) H10(0.1422) H11(0.1883) H12(0.0812) H5EA(-0.063)
 H6EA(0.0837) H7EA(0.2073) HH(0.5856) HI(0.6076) HZ(0.637) H0AA(0.7166)
 HL(0.6755) HM(0.691) HR(0.5526) HS(0.5957) HV(0.45) HW(0.4446) HN(0.3176)
 HO(0.3754) HD(0.1118) HE(0.0466) HX(-0.0034) HY(0.0934) H3AA(-0.0461)
 H4AA(0.002) H13(-0.0107) H14(0.0717) H15(0.0198) H16(0.0192) H17(0.1279)
 H18(0.1737) H19(0.0917) H1A(0.0729) H1B(0.2379) H1C(0.2384) H1D(0.2687)
 H1E(0.1881) HG(0.4967) HF(0.374) HA(0.2264) H8EA(0.2251) H9EA(0.3211)
 H0FA(0.2581) H1FA(0.0983) H2FA(0.0024) H3FA(0.0922) H4FA(0.1431) H5FA(0.1428)
 H6FA(0.0972) H7FA(0.053) H8FA(-0.0799) H9FA(-0.2327) H0GA(-0.324) H1GA(-
 0.2592) H2GA(-0.1071) H3GA(-0.0561) H4GA(-0.03) H5GA(0.1012) H6GA(0.2068)
 H7GA(0.1802) H8GA(0.5942) H9GA(0.707) H0HA(0.7189) H1HA(0.6162) H2HA(0.5013)
 H3HA(0.4533) H4HA(0.4737) H5HA(0.4921) H6HA(0.4942) H7HA(0.4803) H8HA(0.5716)
 H9HA(0.5609) H0IA(0.4173) H1IA(0.2832) H2IA(0.2945) H3IA(0.2748) H4IA(0.1344)
 H5IA(0.1223) H6IA(0.2522) H7IA(0.3916) H8IA(-0.4651) H9IA(-0.4932) H0JA(-
 0.5331) H1JA(-0.5422) H2JA(-0.5123) H3JA(-0.6428) H4JA(-0.7318) H5JA(-0.667)
 H6JA(-0.5126) H7JA(-0.4241) H8JA(-0.3632) H9JA(-0.4023) H0KA(-0.5527) H1KA(-
 0.6626) H2KA(-0.6231) H3KA(-0.3413) H4KA(-0.1863) H5KA(-0.0933) H6KA(-0.1584)
 H7KA(-0.3135) H180(0.4069) H181(0.4211) H182(0.2894) H183(0.1446) H184(0.1311)
 H186(0.4247) H187(0.5635) H188(0.575) H189(0.4455) H190(0.3081) H192(0.1986)
 H193(0.0842) H194(-0.0182) H195(-0.005) H196(0.1083) H198(0.2814) H199(0.2405)
 H200(0.1554) H201(0.1124) H202(0.1578) H8KA(0.0778) H9KA(-0.005) H0LA(0.0653)
 H1LA(0.218) H2LA(0.299) H3LA(0.2289) H4LA(0.1897) H5LA(0.1566) H6LA(0.1642)
 H7LA(0.2095) H8LA(0.1112) H9LA(0.0719) H0MA(0.1648) H1MA(0.2986) H2MA(0.3384)
 H3MA(0.38) H4MA(0.5339) H5MA(0.622) H6MA(0.5534) H7MA(0.3996) H8MA(-0.136)
 H9MA(-0.1806) H0NA(-0.1401) H1NA(-0.0591) H2NA(-0.0198) H3NA(-0.2046) H4NA(-
 0.3198) H5NA(-0.3225) H6NA(-0.2104) H7NA(-0.0965) H8NA(-0.1648) H9NA(-0.149)
 H0OA(-0.0055) H1OA(0.1222) H2OA(0.1058) H3OA(0.0147) H4OA(0.1516) H5OA(0.2751)
 H6OA(0.2593) H7OA(0.1217)
 Fixed Y: HB(0.8611) HC(0.8248) H1BA(0.9027) H2BA(0.9535) H1AA(0.8836)
 H2AA(0.9559) H5AA(1.0078) H6AA(0.9494) H7BA(0.9711) H8BA(0.9033) H3BA(0.9492)
 H4BA(1.0078) HP(0.7873) HQ(0.8422) H5BA(0.8198) H6BA(0.8025) HT(0.9023)
 HU(0.9038) H9AA(1.0189) H0BA(1.0139) H9BA(1.098) H0CA(1.0526) H7AA(1.07)
 H8AA(1.0486) HK(0.7758) HJ(0.7301) H(0.7764) H7CA(0.6661) H8CA(0.7052)
 H9CA(0.7969) H0DA(0.7485) H1DA(0.7951) H2DA(0.7221) H3DA(0.7756) H4DA(0.8356)
 H5DA(0.7909) H6DA(0.7257) H7DA(0.8334) H8DA(0.7722) H9DA(0.677) H0EA(0.6211)
 H1EA(0.629) H2EA(0.6449) H3EA(0.7251) H4EA(0.7292) H1(0.8392) H2(0.8403)
 H3(0.8559) H4(0.8325) H5(0.889) H6(0.9256) H7(0.8551) H8(0.9143) H9(0.8752)
 H10(0.9037) H11(0.9014) H12(0.888) H5EA(0.6173) H6EA(0.5733) H7EA(0.6164)
 HH(0.5359) HI(0.4954) HZ(0.6258) H0AA(0.5763) HL(0.5485) HM(0.6212) HR(0.6665)
 HS(0.6056) HV(0.5588) HW(0.6246) HN(0.6069) HO(0.6671) HD(0.4508) HE(0.507)
 HX(0.4559) HY(0.4715) H3AA(0.5565) H4AA(0.5491) H13(0.6662) H14(0.6617)
 H15(0.6561) H16(0.6838) H17(0.7381) H18(0.6766) H19(0.7497) H1A(0.7196)
 H1B(0.7316) H1C(0.6992) H1D(0.7129) H1E(0.73) HG(0.4501) HF(0.4081) HA(0.4499)
 H8EA(0.9807) H9EA(1.0171) H0FA(1.0488) H1FA(1.049) H2FA(1.0112) H3FA(0.9328)
 H4FA(0.9936) H5FA(1.1014) H6FA(1.1466) H7FA(1.086) H8FA(0.8896) H9FA(0.8958)
 H0GA(0.9777) H1GA(1.0511) H2GA(1.043) H3GA(0.8679) H4GA(0.7651) H5GA(0.7156)
 H6GA(0.7717) H7GA(0.8751) H8GA(0.8766) H9GA(0.8872) H0HA(0.8135) H1HA(0.7291)
 H2HA(0.7199) H3HA(0.9162) H4HA(0.9774) H5HA(0.9319) H6HA(0.8241) H7HA(0.7629)
 H8HA(0.6967) H9HA(0.5981) H0IA(0.5529) H1IA(0.6083) H2IA(0.7078) H3IA(0.8148)
 H4IA(0.8489) H5IA(0.8753) H6IA(0.8698) H7IA(0.8334) H8IA(0.7357) H9IA(0.6711)
 H0JA(0.5666) H1JA(0.5292) H2JA(0.5941) H3JA(0.6794) H4JA(0.6482) H5JA(0.6456)
 H6JA(0.6749) H7JA(0.7072) H8JA(0.8199) H9JA(0.9178) H0KA(0.9536) H1KA(0.8888)
 H2KA(0.7908) H3KA(0.7916) H4KA(0.7872) H5KA(0.7092) H6KA(0.6378) H7KA(0.6434)
 H180(0.9563) H181(1.0603) H182(1.1217) H183(1.077) H184(0.9734) H186(0.8518)
 H187(0.8135) H188(0.7806) H189(0.7863) H190(0.8268) H192(0.9456) H193(0.935)
 H194(0.8501) H195(0.7772) H196(0.7888) H198(0.7537) H199(0.6949) H200(0.7383)
 H201(0.8423) H202(0.9017) H8KA(0.3494) H9KA(0.315) H0LA(0.3132) H1LA(0.3476)
 H2LA(0.3843) H3LA(0.2667) H4LA(0.1988) H5LA(0.2367) H6LA(0.3434) H7LA(0.4104)
 H8LA(0.4759) H9LA(0.5747) H0MA(0.6279) H1MA(0.5814) H2MA(0.4833) H3MA(0.4667)
 H4MA(0.4585) H5MA(0.3759) H6MA(0.3046) H7MA(0.3139) H8MA(0.5643) H9MA(0.4962)
 H0NA(0.3915) H1NA(0.3565) H2NA(0.4242) H3NA(0.4743) H4NA(0.4699) H5NA(0.5437)
 H6NA(0.623) H7NA(0.6271) H8NA(0.6505) H9NA(0.7459) H0OA(0.779) H1OA(0.7148)
 H2OA(0.6192) H3OA(0.5417) H4OA(0.5098) H5OA(0.4778) H6OA(0.4781) H7OA(0.5079)
 Fixed Z: HB(0.0558) HC(0.1069) H1BA(0.0706) H2BA(0.0726) H1AA(0.1622)
 H2AA(0.1458) H5AA(0.2151) H6AA(0.2403) H7BA(0.2951) H8BA(0.2794) H3BA(0.2642)
 H4BA(0.2301) HP(0.1574) HQ(0.15) H5BA(0.2384) H6BA(0.241) HT(0.2335)
 HU(0.2683) H9AA(0.2321) H0BA(0.2145) H9BA(0.1639) H0CA(0.1282) H7AA(0.0997)
 H8AA(0.1576) HK(0.0845) HJ(0.0676) H(0.0877) H7CA(0.4397) H8CA(0.3906)
 H9CA(0.4128) H0DA(0.4074) H1DA(0.4865) H2DA(0.4983) H3DA(0.5826) H4DA(0.5614)
 H5DA(0.6391) H6DA(0.6182) H7DA(0.5754) H8DA(0.6053) H9DA(0.4767) H0EA(0.4839)
 H1EA(0.5661) H2EA(0.5696) H3EA(0.6031) H4EA(0.5622) H1(0.5793) H2(0.5574)
 H3(0.5299) H4(0.5861) H5(0.4775) H6(0.5197) H7(0.5572) H8(0.5384) H9(0.5096)
 H10(0.4525) H11(0.4582) H12(0.4821) H5EA(0.4138) H6EA(0.3924) H7EA(0.4149)
 HH(0.7167) HI(0.7661) HZ(0.7406) H0AA(0.7364) HL(0.8277) HM(0.8162) HR(0.8872)
 HS(0.9101) HV(0.9438) HW(0.9636) HN(0.9274) HO(0.8976) HD(0.8023) HE(0.793)
 HX(0.8814) HY(0.8906) H3AA(0.8763) H4AA(0.9232) H13(0.8807) H14(0.9076)
 H15(0.9109) H16(0.8526) H17(0.876) H18(0.8949) H19(0.8559) H1A(0.8084)
 H1B(0.7893) H1C(0.8464) H1D(0.8203) H1E(0.7928) HG(0.7359) HF(0.7117)
 HA(0.7355) H8EA(0.32) H9EA(0.3654) H0FA(0.4484) H1FA(0.4816) H2FA(0.4364)
 H3FA(0.2333) H4FA(0.152) H5FA(0.1465) H6FA(0.224) H7FA(0.3052) H8FA(0.4237)
 H9FA(0.4701) H0GA(0.4464) H1GA(0.3738) H2GA(0.3263) H3GA(0.3113) H4GA(0.2992)
 H5GA(0.3161) H6GA(0.3439) H7GA(0.3554) H8GA(0.6657) H9GA(0.7096) H0HA(0.7803)
 H1HA(0.8055) H2HA(0.763) H3HA(0.6477) H4HA(0.5672) H5HA(0.4901) H6HA(0.4949)
 H7HA(0.5756) H8HA(0.6538) H9HA(0.6318) H0IA(0.6403) H1IA(0.6716) H2IA(0.6924)
 H3IA(0.6638) H4IA(0.7125) H5IA(0.7968) H6IA(0.8301) H7IA(0.7816) H8IA(0.4431)
 H9IA(0.5225) H0JA(0.5266) H1JA(0.4492) H2JA(0.3701) H3JA(0.3565) H4JA(0.3046)
 H5JA(0.2145) H6JA(0.1779) H7JA(0.2297) H8JA(0.357) H9JA(0.3799) H0KA(0.3873)
 H1KA(0.372) H2KA(0.3495) H3KA(0.2543) H4KA(0.2109) H5KA(0.2394) H6KA(0.3136)
 H7KA(0.3573) H180(-0.0024) H181(0.0053) H182(0.0243) H183(0.035) H184(0.0269)
 H186(0.0262) H187(-0.0202) H188(-0.1023) H189(-0.1362) H190(-0.0901) H192(-
 0.0759) H193(-0.1188) H194(-0.0923) H195(-0.022) H196(0.0216) H198(0.0465)
 H199(0.1287) H200(0.2022) H201(0.1914) H202(0.1094) H8KA(1.0027) H9KA(0.9488)
 H0LA(0.8591) H1LA(0.8245) H2LA(0.8783) H3LA(1.0146) H4LA(1.0924) H5LA(1.1737)
 H6LA(1.1756) H7LA(1.0973) H8LA(0.9749) H9LA(0.9964) H0MA(1.0348) H1MA(1.0506)
 H2MA(1.028) H3MA(0.9083) H4MA(0.8642) H5MA(0.8903) H6MA(0.9637) H7MA(1.0085)
 H8MA(0.7707) H9MA(0.8484) H0NA(0.8494) H1NA(0.7707) H2NA(0.6929) H3NA(0.6822)
 H4NA(0.6387) H5NA(0.5662) H6NA(0.54) H7NA(0.5839) H8NA(0.6905) H9NA(0.7176)
 H0OA(0.7226) H1OA(0.7012) H2OA(0.6743) H3OA(0.5557) H4OA(0.5019) H5OA(0.5369)
 H6OA(0.627) H7OA(0.6811)
;
_olex2_submission_special_instructions 'No special instructions were received'