data_exp_1456
_audit_creation_date               2020-10-12
_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. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C44 H60 N2 O2'
_chemical_formula_sum              'C44 H60 N2 O2'
_chemical_formula_weight           648.94
_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' 0.0181 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                     10.2479(3)
_cell_length_b                     12.4899(4)
_cell_length_c                     21.9716(7)
_cell_angle_alpha                  74.823(3)
_cell_angle_beta                   79.678(3)
_cell_angle_gamma                  73.455(3)
_cell_volume                       2585.11(15)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8032
_cell_measurement_temperature      293.36(12)
_cell_measurement_theta_max        73.1840
_cell_measurement_theta_min        4.1790
_shelx_estimated_absorpt_T_max     0.934
_shelx_estimated_absorpt_T_min     0.868
_exptl_absorpt_coefficient_mu      0.383
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.48933
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      0.834
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               708
_exptl_crystal_size_max            0.38
_exptl_crystal_size_mid            0.26
_exptl_crystal_size_min            0.18
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0356
_diffrn_reflns_av_unetI/netI       0.0379
_diffrn_reflns_Laue_measured_fraction_full  0.965
_diffrn_reflns_Laue_measured_fraction_max  0.965
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         14
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              25519
_diffrn_reflns_point_group_measured_fraction_full  0.965
_diffrn_reflns_point_group_measured_fraction_max  0.965
_diffrn_reflns_theta_full          67.079
_diffrn_reflns_theta_max           67.079
_diffrn_reflns_theta_min           4.530
_diffrn_ambient_environment        air
_diffrn_ambient_temperature        293.36(12)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.965
_diffrn_measured_fraction_theta_max  0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -86.00 -34.00   1.00    2.00    --    0.00 -19.00 120.00   52
  2  ω    -83.00 -58.00   1.00    2.00    --    0.00 -38.00  30.00   25
  3  ω    -40.00  14.00   1.00    2.00    --    0.00 -38.00  30.00   54
  4  ω    -15.00  23.00   1.00    2.00    --    0.00 -19.00 120.00   38
  5  ω    -89.00 -41.00   1.00    2.00    --    0.00 -38.00-120.00   48
  6  ω    -18.00  12.00   1.00    2.00    --    0.00 -38.00-120.00   30
  7  ω    -17.00  31.00   1.00    2.00    --    0.00  38.00  60.00   48
  8  ω     68.00 185.00   1.00    2.00    --   95.80  15.00 -60.00  117
  9  ω     83.00 109.00   1.00    2.00    --   95.80 -82.00 -60.00   26
 10  ω      6.00 120.00   1.00    2.00    --   95.80 -61.00   0.00  114
 11  ω     58.00 120.00   1.00    2.00    --   95.80 -61.00-150.00   62
 12  ω      8.00  43.00   1.00    2.00    --   95.80 -61.00-150.00   35
 13  ω     38.00 114.00   1.00    2.00    --   95.80 -45.00  90.00   76
 14  ω     26.00 105.00   1.00    2.00    --   95.80 -82.00 150.00   79
 15  ω    118.00 165.00   1.00    2.00    --   95.80  45.00   0.00   47
 16  ω     76.00 109.00   1.00    2.00    --   95.80 -30.00 -60.00   33
 17  ω      8.00  40.00   1.00    2.00    --   95.80 -30.00 -60.00   32
 18  ω      6.00 127.00   1.00    2.00    --   95.80 -82.00   0.00  121
 19  ω     76.00 119.00   1.00    2.00    --   95.80 -82.00-120.00   43
 20  ω     80.00 127.00   1.00    2.00    --   95.80 -82.00 120.00   47
 21  ω     76.00 101.00   1.00    2.00    --   95.80  45.00   0.00   25
 22  ω      6.00 102.00   1.00    2.00    --   95.80 -82.00-150.00   96
 23  ω     93.00 119.00   1.00    2.00    --   95.80  30.00 -60.00   26
 24  ω     76.00 101.00   1.00    2.00    --   95.80 -82.00  90.00   25
 25  ω      6.00 115.00   1.00    2.00    --   95.80 -15.00  30.00  109
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1128067000
_diffrn_orient_matrix_UB_12        0.0456637000
_diffrn_orient_matrix_UB_13        0.0501601000
_diffrn_orient_matrix_UB_21        -0.0241446000
_diffrn_orient_matrix_UB_22        0.1209965000
_diffrn_orient_matrix_UB_23        -0.0434728000
_diffrn_orient_matrix_UB_31        -0.1077194000
_diffrn_orient_matrix_UB_32        -0.0264868000
_diffrn_orient_matrix_UB_33        -0.0306676000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6011
_reflns_number_total               8913
_reflns_odcompleteness_completeness  99.68
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection         'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction          'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max           0.465
_refine_diff_density_min           -0.405
_refine_diff_density_rms           0.044
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       489
_refine_ls_number_reflns           8913
_refine_ls_number_restraints       102
_refine_ls_R_factor_all            0.0949
_refine_ls_R_factor_gt             0.0755
_refine_ls_restrained_S_all        1.130
_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)+(0.1674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2340
_refine_ls_wR_factor_ref           0.2531
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C27-C30
 1.52 with sigma of 0.01
 C27-C28
 1.52 with sigma of 0.01
 C27-C29
 1.52 with sigma of 0.01
 C37-C38
 1.52 with sigma of 0.01
 C37-C40
 1.52 with sigma of 0.01
 C37-C39
 1.52 with sigma of 0.01
 C27-C28 = C27-C29 = C27-C30
 1.52 with sigma of 0.01
 C27-C28' = C27-C29' = C27-C30'
 1.52 with sigma of 0.01
 C28-C29 \\sim C29-C30 \\sim C30-C28
 with sigma of 0.02
 C28'-C29' \\sim C29'-C30' \\sim C30'-C28'
 with sigma of 0.02
 C28-C28' \\sim C29-C29' \\sim C30-C30'
 with sigma of 0.02
3. Rigid bond restraints
 C27, C28'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C29'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C30
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30', C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27, C28
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C37 \\sim C38: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C37 \\sim C39: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C37 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C27 \\sim C29: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C27 \\sim C28': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C27 \\sim C29': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C27 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C27 \\sim C30': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C28 \\sim C29 \\sim C30 \\sim C28' \\sim C29' \\sim C30': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C28'(0.5) H28D(0.5)
 H28E(0.5) H28F(0.5) C29'(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30'(0.5)
 H30D(0.5) H30E(0.5) H30F(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C9(H9), C11(H11), C18(H18), C22(H22), C31(H31), C33(H33)
6.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28'(H28D,H28E,H28F),
 C29'(H29D,H29E,H29F), C30'(H30D,H30E,H30F), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1(H1A), O2(H2B)
;
_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
 C1 C 0.4551(2) 0.11028(18) 0.63210(9) 0.0518(5) Uani 1 1 d . . . . .
 C2 C 0.3713(3) 0.21982(19) 0.63140(9) 0.0623(6) Uani 1 1 d . . . . .
 H2 H 0.349975 0.269431 0.592807 0.075 Uiso 1 1 calc R . . . .
 C3 C 0.3188(3) 0.25635(19) 0.68750(10) 0.0619(6) Uani 1 1 d . . . . .
 C4 C 0.3495(2) 0.18235(18) 0.74553(9) 0.0543(5) Uani 1 1 d . . . . .
 C5 C 0.4317(2) 0.07075(19) 0.74665(9) 0.0565(5) Uani 1 1 d . . . . .
 C6 C 0.4830(2) 0.03725(19) 0.69005(10) 0.0586(5) Uani 1 1 d . . . . .
 H6 H 0.537808 -0.036545 0.691011 0.070 Uiso 1 1 calc R . . . .
 C7 C 0.2926(2) 0.22124(18) 0.80650(9) 0.0545(5) Uani 1 1 d . . . . .
 C8 C 0.3649(2) 0.2733(2) 0.83336(10) 0.0604(6) Uani 1 1 d . . . . .
 C9 C 0.3092(2) 0.3127(2) 0.88839(10) 0.0583(5) Uani 1 1 d . . . . .
 H9 H 0.359042 0.345993 0.906194 0.070 Uiso 1 1 calc R . . . .
 C10 C 0.1789(2) 0.30265(18) 0.91705(9) 0.0530(5) Uani 1 1 d . . . . .
 C11 C 0.1092(2) 0.2495(2) 0.89119(10) 0.0619(6) Uani 1 1 d . . . . .
 H11 H 0.023179 0.241088 0.910607 0.074 Uiso 1 1 calc R . . . .
 C12 C 0.1641(2) 0.2078(2) 0.83661(10) 0.0602(6) Uani 1 1 d . . . . .
 C13 C 0.2236(4) 0.3746(2) 0.68433(13) 0.0982(11) Uani 1 1 d . . . . .
 H13A H 0.214840 0.413150 0.640756 0.147 Uiso 1 1 calc GR . . . .
 H13B H 0.260310 0.417655 0.704282 0.147 Uiso 1 1 calc GR . . . .
 H13C H 0.135174 0.367884 0.705947 0.147 Uiso 1 1 calc GR . . . .
 C14 C 0.4669(4) -0.0121(3) 0.80796(11) 0.0876(9) Uani 1 1 d . . . . .
 H14A H 0.532770 0.009731 0.825112 0.131 Uiso 1 1 calc GR . . . .
 H14B H 0.504911 -0.087800 0.800464 0.131 Uiso 1 1 calc GR . . . .
 H14C H 0.385621 -0.011277 0.837558 0.131 Uiso 1 1 calc GR . . . .
 C15 C 0.0844(3) 0.1496(3) 0.81127(15) 0.0911(9) Uani 1 1 d . . . . .
 H15A H 0.071029 0.187679 0.767998 0.137 Uiso 1 1 calc GR . . . .
 H15B H -0.003074 0.152397 0.836276 0.137 Uiso 1 1 calc GR . . . .
 H15C H 0.133741 0.071118 0.813198 0.137 Uiso 1 1 calc GR . . . .
 C16 C 0.5052(3) 0.2888(3) 0.80295(15) 0.0934(10) Uani 1 1 d . . . . .
 H16A H 0.557979 0.220541 0.789327 0.140 Uiso 1 1 calc GR . . . .
 H16B H 0.551289 0.303091 0.833278 0.140 Uiso 1 1 calc GR . . . .
 H16C H 0.495295 0.352540 0.767007 0.140 Uiso 1 1 calc GR . . . .
 C17 C 0.2877(2) 0.1994(2) 0.44665(10) 0.0601(6) Uani 1 1 d . . . . .
 C18 C 0.3866(2) 0.2332(2) 0.39799(10) 0.0598(6) Uani 1 1 d . . . . .
 H18 H 0.359135 0.268982 0.357920 0.072 Uiso 1 1 calc R . . . .
 C19 C 0.5228(2) 0.2166(2) 0.40592(10) 0.0576(5) Uani 1 1 d . . . . .
 C20 C 0.5595(2) 0.1648(2) 0.46723(10) 0.0550(5) Uani 1 1 d . . . . .
 C21 C 0.4645(2) 0.12948(19) 0.51620(9) 0.0552(5) Uani 1 1 d . . . . .
 C22 C 0.3313(2) 0.1467(2) 0.50566(9) 0.0592(6) Uani 1 1 d . . . . .
 H22 H 0.268990 0.122269 0.539029 0.071 Uiso 1 1 calc R . . . .
 C23 C 0.6287(3) 0.2537(3) 0.35075(11) 0.0757(7) Uani 1 1 d . . . . .
 C24 C 0.6899(4) 0.3409(3) 0.36651(17) 0.1003(10) Uani 1 1 d . . . . .
 H24A H 0.617427 0.404644 0.375863 0.150 Uiso 1 1 calc GR . . . .
 H24B H 0.750816 0.367525 0.330816 0.150 Uiso 1 1 calc GR . . . .
 H24C H 0.739645 0.305018 0.402700 0.150 Uiso 1 1 calc GR . . . .
 C25 C 0.7433(3) 0.1482(3) 0.33995(15) 0.0991(10) Uani 1 1 d . . . . .
 H25A H 0.788931 0.114223 0.377495 0.149 Uiso 1 1 calc GR . . . .
 H25B H 0.807910 0.170887 0.304923 0.149 Uiso 1 1 calc GR . . . .
 H25C H 0.704593 0.093486 0.330681 0.149 Uiso 1 1 calc GR . . . .
 C26 C 0.5646(4) 0.3096(4) 0.28915(13) 0.1106(13) Uani 1 1 d . . . . .
 H26A H 0.532959 0.254523 0.276187 0.166 Uiso 1 1 calc GR . . . .
 H26B H 0.631663 0.336419 0.256787 0.166 Uiso 1 1 calc GR . . . .
 H26C H 0.488688 0.373051 0.295583 0.166 Uiso 1 1 calc GR . . . .
 C27 C 0.1383(3) 0.2215(3) 0.43334(12) 0.0821(7) Uani 1 1 d D U . . .
 C28 C 0.0453(11) 0.1825(9) 0.4914(4) 0.118(4) Uani 0.5 1 d D U P A 1
 H28A H 0.080040 0.102118 0.508333 0.177 Uiso 0.5 1 calc GR . P A 1
 H28B H -0.045124 0.196081 0.479948 0.177 Uiso 0.5 1 calc GR . P A 1
 H28C H 0.041726 0.224474 0.522768 0.177 Uiso 0.5 1 calc GR . P A 1
 C29 C 0.1431(7) 0.1490(6) 0.3855(3) 0.0823(10) Uani 0.5 1 d D U P A 1
 H29A H 0.205625 0.168515 0.348831 0.123 Uiso 0.5 1 calc GR . P A 1
 H29B H 0.053282 0.164319 0.373057 0.123 Uiso 0.5 1 calc GR . P A 1
 H29C H 0.173309 0.069189 0.404999 0.123 Uiso 0.5 1 calc GR . P A 1
 C30 C 0.0840(10) 0.3444(6) 0.3995(4) 0.106(3) Uani 0.5 1 d D U P A 1
 H30A H 0.098610 0.394845 0.422441 0.159 Uiso 0.5 1 calc GR . P A 1
 H30B H -0.012234 0.358707 0.397015 0.159 Uiso 0.5 1 calc GR . P A 1
 H30C H 0.131267 0.357734 0.357378 0.159 Uiso 0.5 1 calc GR . P A 1
 C28' C 0.0713(10) 0.1360(9) 0.4801(6) 0.137(5) Uani 0.5 1 d D U P A 2
 H28D H 0.107067 0.062182 0.469904 0.205 Uiso 0.5 1 calc GR . P A 2
 H28E H -0.025852 0.159837 0.478206 0.205 Uiso 0.5 1 calc GR . P A 2
 H28F H 0.089941 0.131421 0.522151 0.205 Uiso 0.5 1 calc GR . P A 2
 C29' C 0.1263(12) 0.2131(13) 0.3666(3) 0.166(4) Uani 0.5 1 d D U P A 2
 H29D H 0.172678 0.264318 0.335959 0.249 Uiso 0.5 1 calc GR . P A 2
 H29E H 0.031387 0.233693 0.360030 0.249 Uiso 0.5 1 calc GR . P A 2
 H29F H 0.167312 0.135978 0.361847 0.249 Uiso 0.5 1 calc GR . P A 2
 C30' C 0.0694(13) 0.3408(8) 0.4411(8) 0.182(5) Uani 0.5 1 d D U P A 2
 H30D H 0.022119 0.338220 0.483095 0.273 Uiso 0.5 1 calc GR . P A 2
 H30E H 0.004955 0.377055 0.410493 0.273 Uiso 0.5 1 calc GR . P A 2
 H30F H 0.136901 0.383698 0.434550 0.273 Uiso 0.5 1 calc GR . P A 2
 C31 C 0.2019(2) 0.5117(2) 0.96269(9) 0.0578(5) Uani 1 1 d . . . . .
 H31 H 0.203602 0.528491 0.918785 0.069 Uiso 1 1 calc R . . . .
 C32 C 0.2413(2) 0.5834(2) 0.99097(10) 0.0586(5) Uani 1 1 d . . . . .
 C33 C 0.2304(2) 0.5573(2) 1.05730(10) 0.0619(6) Uani 1 1 d . . . . .
 H33 H 0.254047 0.605384 1.077034 0.074 Uiso 1 1 calc R . . . .
 C34 C 0.1861(2) 0.4630(2) 1.09559(9) 0.0578(5) Uani 1 1 d . . . . .
 C35 C 0.1544(2) 0.39133(19) 1.06478(9) 0.0547(5) Uani 1 1 d . . . . .
 C36 C 0.1605(2) 0.41674(19) 0.99829(9) 0.0529(5) Uani 1 1 d . . . . .
 C37 C 0.2936(3) 0.6878(3) 0.95186(14) 0.0909(7) Uani 1 1 d D U . . .
 C38 C 0.1931(4) 0.7977(3) 0.96330(18) 0.1062(9) Uani 1 1 d D U . . .
 H38A H 0.104557 0.800415 0.953397 0.159 Uiso 1 1 calc GR . . . .
 H38B H 0.224072 0.862134 0.936743 0.159 Uiso 1 1 calc GR . . . .
 H38C H 0.186978 0.800341 1.007028 0.159 Uiso 1 1 calc GR . . . .
 C39 C 0.4317(4) 0.6823(3) 0.96930(18) 0.1076(9) Uani 1 1 d D U . . .
 H39A H 0.424065 0.681353 1.013612 0.161 Uiso 1 1 calc GR . . . .
 H39B H 0.462429 0.748083 0.944638 0.161 Uiso 1 1 calc GR . . . .
 H39C H 0.496346 0.613872 0.960734 0.161 Uiso 1 1 calc GR . . . .
 C40 C 0.3036(4) 0.6956(3) 0.87986(16) 0.1123(9) Uani 1 1 d D U . . .
 H40A H 0.356942 0.623945 0.870370 0.168 Uiso 1 1 calc GR . . . .
 H40B H 0.346818 0.755510 0.856858 0.168 Uiso 1 1 calc GR . . . .
 H40C H 0.213343 0.712213 0.867640 0.168 Uiso 1 1 calc GR . . . .
 C41 C 0.1750(3) 0.4378(2) 1.16857(10) 0.0712(7) Uani 1 1 d . . . . .
 C42 C 0.2145(4) 0.5292(4) 1.19172(13) 0.1071(11) Uani 1 1 d . . . . .
 H42A H 0.306734 0.531985 1.174559 0.161 Uiso 1 1 calc GR . . . .
 H42B H 0.207925 0.510023 1.237234 0.161 Uiso 1 1 calc GR . . . .
 H42C H 0.153340 0.602636 1.177820 0.161 Uiso 1 1 calc GR . . . .
 C43 C 0.2716(3) 0.3196(3) 1.19272(13) 0.0970(10) Uani 1 1 d . . . . .
 H43A H 0.243844 0.261384 1.180860 0.146 Uiso 1 1 calc GR . . . .
 H43B H 0.267241 0.304159 1.238103 0.146 Uiso 1 1 calc GR . . . .
 H43C H 0.363849 0.319826 1.174211 0.146 Uiso 1 1 calc GR . . . .
 C44 C 0.0265(3) 0.4361(3) 1.19632(11) 0.0804(8) Uani 1 1 d . . . . .
 H44A H -0.033788 0.508767 1.180178 0.121 Uiso 1 1 calc GR . . . .
 H44B H 0.019021 0.422043 1.241751 0.121 Uiso 1 1 calc GR . . . .
 H44C H 0.001746 0.376571 1.184338 0.121 Uiso 1 1 calc GR . . . .
 N1 N 0.5152(2) 0.07322(19) 0.57605(8) 0.0652(5) Uani 1 1 d . . . . .
 N2 N 0.1174(2) 0.34014(18) 0.97288(8) 0.0614(5) Uani 1 1 d . . . . .
 O1 O 0.69230(17) 0.14550(18) 0.47944(8) 0.0770(5) Uani 1 1 d . . . . .
 H1A H 0.701755 0.105658 0.515304 0.115 Uiso 1 1 calc GR . . . .
 O2 O 0.1135(2) 0.29638(15) 1.09878(7) 0.0775(5) Uani 1 1 d . . . . .
 H2B H 0.109041 0.257797 1.074592 0.116 Uiso 1 1 calc GR . . . .
 H2A H 0.027(5) 0.364(4) 0.970(2) 0.150(16) Uiso 1 1 d . . . . .
 H1 H 0.548(3) -0.014(3) 0.5836(14) 0.090(9) 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
 C1 C2 1.391(3) . ?
 C1 C6 1.382(3) . ?
 C1 N1 1.405(2) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.390(3) . ?
 C3 C4 1.393(3) . ?
 C3 C13 1.512(4) . ?
 C4 C5 1.405(3) . ?
 C4 C7 1.507(3) . ?
 C5 C6 1.382(3) . ?
 C5 C14 1.499(3) . ?
 C6 H6 0.9300 . ?
 C7 C8 1.397(3) . ?
 C7 C12 1.398(3) . ?
 C8 C9 1.391(3) . ?
 C8 C16 1.516(3) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.395(3) . ?
 C10 C11 1.373(3) . ?
 C10 N2 1.406(2) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.394(3) . ?
 C12 C15 1.490(4) . ?
 C13 H13A 0.9600 . ?
 C13 H13B 0.9600 . ?
 C13 H13C 0.9600 . ?
 C14 H14A 0.9600 . ?
 C14 H14B 0.9600 . ?
 C14 H14C 0.9600 . ?
 C15 H15A 0.9600 . ?
 C15 H15B 0.9600 . ?
 C15 H15C 0.9600 . ?
 C16 H16A 0.9600 . ?
 C16 H16B 0.9600 . ?
 C16 H16C 0.9600 . ?
 C17 C18 1.402(3) . ?
 C17 C22 1.381(3) . ?
 C17 C27 1.544(3) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.388(3) . ?
 C19 C20 1.400(3) . ?
 C19 C23 1.544(3) . ?
 C20 C21 1.386(3) . ?
 C20 O1 1.375(3) . ?
 C21 C22 1.372(3) . ?
 C21 N1 1.430(3) . ?
 C22 H22 0.9300 . ?
 C23 C24 1.537(4) . ?
 C23 C25 1.534(5) . ?
 C23 C26 1.521(4) . ?
 C24 H24A 0.9600 . ?
 C24 H24B 0.9600 . ?
 C24 H24C 0.9600 . ?
 C25 H25A 0.9600 . ?
 C25 H25B 0.9600 . ?
 C25 H25C 0.9600 . ?
 C26 H26A 0.9600 . ?
 C26 H26B 0.9600 . ?
 C26 H26C 0.9600 . ?
 C27 C28 1.508(6) . ?
 C27 C29 1.542(5) . ?
 C27 C30 1.511(6) . ?
 C27 C28' 1.502(7) . ?
 C27 C29' 1.526(7) . ?
 C27 C30' 1.496(8) . ?
 C28 H28A 0.9600 . ?
 C28 H28B 0.9600 . ?
 C28 H28C 0.9600 . ?
 C29 H29A 0.9600 . ?
 C29 H29B 0.9600 . ?
 C29 H29C 0.9600 . ?
 C30 H30A 0.9600 . ?
 C30 H30B 0.9600 . ?
 C30 H30C 0.9600 . ?
 C28' H28D 0.9600 . ?
 C28' H28E 0.9600 . ?
 C28' H28F 0.9600 . ?
 C29' H29D 0.9600 . ?
 C29' H29E 0.9600 . ?
 C29' H29F 0.9600 . ?
 C30' H30D 0.9600 . ?
 C30' H30E 0.9600 . ?
 C30' H30F 0.9600 . ?
 C31 H31 0.9300 . ?
 C31 C32 1.394(3) . ?
 C31 C36 1.371(3) . ?
 C32 C33 1.399(3) . ?
 C32 C37 1.540(4) . ?
 C33 H33 0.9300 . ?
 C33 C34 1.396(3) . ?
 C34 C35 1.388(3) . ?
 C34 C41 1.541(3) . ?
 C35 C36 1.405(3) . ?
 C35 O2 1.359(3) . ?
 C36 N2 1.425(3) . ?
 C37 C38 1.513(4) . ?
 C37 C39 1.510(4) . ?
 C37 C40 1.546(4) . ?
 C38 H38A 0.9600 . ?
 C38 H38B 0.9600 . ?
 C38 H38C 0.9600 . ?
 C39 H39A 0.9600 . ?
 C39 H39B 0.9600 . ?
 C39 H39C 0.9600 . ?
 C40 H40A 0.9600 . ?
 C40 H40B 0.9600 . ?
 C40 H40C 0.9600 . ?
 C41 C42 1.538(4) . ?
 C41 C43 1.545(4) . ?
 C41 C44 1.538(4) . ?
 C42 H42A 0.9600 . ?
 C42 H42B 0.9600 . ?
 C42 H42C 0.9600 . ?
 C43 H43A 0.9600 . ?
 C43 H43B 0.9600 . ?
 C43 H43C 0.9600 . ?
 C44 H44A 0.9600 . ?
 C44 H44B 0.9600 . ?
 C44 H44C 0.9600 . ?
 N1 H1 1.03(3) . ?
 N2 H2A 0.90(5) . ?
 O1 H1A 0.8200 . ?
 O2 H2B 0.8200 . ?

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
 C2 C1 N1 122.22(18) . . ?
 C6 C1 C2 118.45(18) . . ?
 C6 C1 N1 119.30(19) . . ?
 C1 C2 H2 119.5 . . ?
 C3 C2 C1 121.05(19) . . ?
 C3 C2 H2 119.5 . . ?
 C2 C3 C4 119.9(2) . . ?
 C2 C3 C13 119.0(2) . . ?
 C4 C3 C13 121.11(19) . . ?
 C3 C4 C5 119.39(17) . . ?
 C3 C4 C7 120.11(19) . . ?
 C5 C4 C7 120.48(17) . . ?
 C4 C5 C14 121.32(19) . . ?
 C6 C5 C4 119.36(18) . . ?
 C6 C5 C14 119.3(2) . . ?
 C1 C6 C5 121.9(2) . . ?
 C1 C6 H6 119.1 . . ?
 C5 C6 H6 119.1 . . ?
 C8 C7 C4 121.08(19) . . ?
 C12 C7 C4 120.18(18) . . ?
 C12 C7 C8 118.72(18) . . ?
 C7 C8 C16 120.79(18) . . ?
 C9 C8 C7 120.6(2) . . ?
 C9 C8 C16 118.6(2) . . ?
 C8 C9 H9 119.8 . . ?
 C8 C9 C10 120.4(2) . . ?
 C10 C9 H9 119.8 . . ?
 C9 C10 N2 123.10(19) . . ?
 C11 C10 C9 118.74(18) . . ?
 C11 C10 N2 118.11(19) . . ?
 C10 C11 H11 119.1 . . ?
 C10 C11 C12 121.7(2) . . ?
 C12 C11 H11 119.1 . . ?
 C7 C12 C15 121.04(19) . . ?
 C11 C12 C7 119.7(2) . . ?
 C11 C12 C15 119.3(2) . . ?
 C3 C13 H13A 109.5 . . ?
 C3 C13 H13B 109.5 . . ?
 C3 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C5 C14 H14A 109.5 . . ?
 C5 C14 H14B 109.5 . . ?
 C5 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C12 C15 H15A 109.5 . . ?
 C12 C15 H15B 109.5 . . ?
 C12 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C8 C16 H16A 109.5 . . ?
 C8 C16 H16B 109.5 . . ?
 C8 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 C18 C17 C27 120.4(2) . . ?
 C22 C17 C18 116.7(2) . . ?
 C22 C17 C27 122.88(19) . . ?
 C17 C18 H18 118.0 . . ?
 C19 C18 C17 124.1(2) . . ?
 C19 C18 H18 118.0 . . ?
 C18 C19 C20 116.28(19) . . ?
 C18 C19 C23 122.32(19) . . ?
 C20 C19 C23 121.4(2) . . ?
 C21 C20 C19 121.03(19) . . ?
 O1 C20 C19 120.20(19) . . ?
 O1 C20 C21 118.75(19) . . ?
 C20 C21 N1 116.04(19) . . ?
 C22 C21 C20 120.36(19) . . ?
 C22 C21 N1 123.59(19) . . ?
 C17 C22 H22 119.2 . . ?
 C21 C22 C17 121.53(19) . . ?
 C21 C22 H22 119.2 . . ?
 C24 C23 C19 110.0(2) . . ?
 C25 C23 C19 109.4(2) . . ?
 C25 C23 C24 109.7(3) . . ?
 C26 C23 C19 111.9(2) . . ?
 C26 C23 C24 107.8(3) . . ?
 C26 C23 C25 108.0(3) . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C23 C25 H25A 109.5 . . ?
 C23 C25 H25B 109.5 . . ?
 C23 C25 H25C 109.5 . . ?
 H25A C25 H25B 109.5 . . ?
 H25A C25 H25C 109.5 . . ?
 H25B C25 H25C 109.5 . . ?
 C23 C26 H26A 109.5 . . ?
 C23 C26 H26B 109.5 . . ?
 C23 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C28 C27 C17 113.3(5) . . ?
 C28 C27 C29 107.1(6) . . ?
 C28 C27 C30 113.2(5) . . ?
 C29 C27 C17 106.1(3) . . ?
 C30 C27 C17 111.1(4) . . ?
 C30 C27 C29 105.4(4) . . ?
 C28' C27 C17 109.6(5) . . ?
 C28' C27 C29' 108.1(7) . . ?
 C29' C27 C17 113.4(5) . . ?
 C30' C27 C17 105.7(6) . . ?
 C30' C27 C28' 111.0(7) . . ?
 C30' C27 C29' 109.0(7) . . ?
 C27 C28 H28A 109.5 . . ?
 C27 C28 H28B 109.5 . . ?
 C27 C28 H28C 109.5 . . ?
 H28A C28 H28B 109.5 . . ?
 H28A C28 H28C 109.5 . . ?
 H28B C28 H28C 109.5 . . ?
 C27 C29 H29A 109.5 . . ?
 C27 C29 H29B 109.5 . . ?
 C27 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C27 C30 H30A 109.5 . . ?
 C27 C30 H30B 109.5 . . ?
 C27 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C27 C28' H28D 109.5 . . ?
 C27 C28' H28E 109.5 . . ?
 C27 C28' H28F 109.5 . . ?
 H28D C28' H28E 109.5 . . ?
 H28D C28' H28F 109.5 . . ?
 H28E C28' H28F 109.5 . . ?
 C27 C29' H29D 109.5 . . ?
 C27 C29' H29E 109.5 . . ?
 C27 C29' H29F 109.5 . . ?
 H29D C29' H29E 109.5 . . ?
 H29D C29' H29F 109.5 . . ?
 H29E C29' H29F 109.5 . . ?
 C27 C30' H30D 109.5 . . ?
 C27 C30' H30E 109.5 . . ?
 C27 C30' H30F 109.5 . . ?
 H30D C30' H30E 109.5 . . ?
 H30D C30' H30F 109.5 . . ?
 H30E C30' H30F 109.5 . . ?
 C32 C31 H31 119.3 . . ?
 C36 C31 H31 119.3 . . ?
 C36 C31 C32 121.31(19) . . ?
 C31 C32 C33 116.9(2) . . ?
 C31 C32 C37 122.3(2) . . ?
 C33 C32 C37 120.8(2) . . ?
 C32 C33 H33 118.1 . . ?
 C34 C33 C32 123.7(2) . . ?
 C34 C33 H33 118.1 . . ?
 C33 C34 C41 121.9(2) . . ?
 C35 C34 C33 116.83(18) . . ?
 C35 C34 C41 121.2(2) . . ?
 C34 C35 C36 120.9(2) . . ?
 O2 C35 C34 120.27(18) . . ?
 O2 C35 C36 118.78(19) . . ?
 C31 C36 C35 120.14(19) . . ?
 C31 C36 N2 124.52(18) . . ?
 C35 C36 N2 115.31(19) . . ?
 C32 C37 C40 111.3(2) . . ?
 C38 C37 C32 110.3(2) . . ?
 C38 C37 C40 105.5(3) . . ?
 C39 C37 C32 110.6(3) . . ?
 C39 C37 C38 109.3(3) . . ?
 C39 C37 C40 109.7(3) . . ?
 C37 C38 H38A 109.5 . . ?
 C37 C38 H38B 109.5 . . ?
 C37 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C37 C39 H39A 109.5 . . ?
 C37 C39 H39B 109.5 . . ?
 C37 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C37 C40 H40A 109.5 . . ?
 C37 C40 H40B 109.5 . . ?
 C37 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C34 C41 C43 108.9(2) . . ?
 C42 C41 C34 111.8(2) . . ?
 C42 C41 C43 109.0(3) . . ?
 C44 C41 C34 109.34(19) . . ?
 C44 C41 C42 108.2(2) . . ?
 C44 C41 C43 109.5(2) . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C41 C43 H43A 109.5 . . ?
 C41 C43 H43B 109.5 . . ?
 C41 C43 H43C 109.5 . . ?
 H43A C43 H43B 109.5 . . ?
 H43A C43 H43C 109.5 . . ?
 H43B C43 H43C 109.5 . . ?
 C41 C44 H44A 109.5 . . ?
 C41 C44 H44B 109.5 . . ?
 C41 C44 H44C 109.5 . . ?
 H44A C44 H44B 109.5 . . ?
 H44A C44 H44C 109.5 . . ?
 H44B C44 H44C 109.5 . . ?
 C1 N1 C21 122.10(18) . . ?
 C1 N1 H1 112.4(17) . . ?
 C21 N1 H1 115.0(17) . . ?
 C10 N2 C36 125.09(18) . . ?
 C10 N2 H2A 106(3) . . ?
 C36 N2 H2A 110(3) . . ?
 C20 O1 H1A 109.5 . . ?
 C35 O2 H2B 109.5 . . ?

_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 -0.232 -0.617 0.617 861.2 158.6 ?

_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  2.114
_oxdiff_exptl_absorpt_empirical_full_min  0.607
