Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation.
Shields, C. E.; Fellowes, T.; Slater, A. G.; Cooper, A. I.; Andrews, K. G.; Szczypiński, F T; Chemical communications (Cambridge, England) 60 (2024) 6023–6026; doi:10.1039/d4cc01407c

data_7132991
_publ_section_title
;
 Exploration of the polymorphic solid-state landscape of an amide-linked
 organic cage using computation and automation.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6023
_journal_page_last               6026
_journal_paper_doi               10.1039/d4cc01407c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C126 H110 N6 O10, 4.23(C2 H6 O S), 9[C2H6SO]'
_chemical_formula_sum            'C152.46 H189.38 N6 O23.23 S13.23'
_chemical_formula_weight         2901.85
_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   geom
_audit_creation_date             2024-03-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-27 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                73.564(4)
_cell_angle_beta                 72.242(4)
_cell_angle_gamma                68.045(4)
_cell_formula_units_Z            4
_cell_length_a                   21.1953(10)
_cell_length_b                   26.1285(12)
_cell_length_c                   31.3285(14)
_cell_measurement_reflns_used    16349
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      22.1630
_cell_measurement_theta_min      2.0310
_cell_volume                     15042.0(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 41.122a 64-bit (release 06-12-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -75.00  31.00   0.50   60.00    --   -3.30 -68.00-150.00  212
  2  \w    -85.00  66.00   0.50   60.00    --    4.10 -28.00  85.16  302
  3  \w    -84.00  66.00   0.50   60.00    --    4.10 -28.00 -45.85  300
  4  \w    -11.00  86.00   0.50   60.00    --    4.10 -23.00 179.85  194
  5  \w    -32.00   3.00   0.50   60.00    --    4.10  68.00  90.00   70
  6  \w      5.00  68.00   0.50   60.00    --    4.10  68.00  90.00  126
  7  \w    -46.00 -14.00   0.50   60.00    --    4.10 -23.00 179.85   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            177974
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.816
_diffrn_reflns_theta_max         20.816
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             6175
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2907
_refine_ls_number_reflns         31480
_refine_ls_number_restraints     3008
_refine_ls_restrained_S_all      1.952
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1777
_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/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4696
_refine_ls_wR_factor_ref         0.4857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24537
_reflns_number_total             31480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc01407c3.cif
_cod_data_source_block           ka1_dmso_mecn
_cod_depositor_comments
'Adding full bibliography for 7132990--7132997.cif.'
_cod_database_code               7132991
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.911
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C108_1-C100_1
 1.5 with sigma of 0.001
 S1_3-C3_3 = S1_3-C4_3
 S1_4-C3_4 = S1_4-C4_4
 S1_5-C3_5 = S1_5-C4_5
 S1_6-C3_6 = S1_6-C4_6
 S1_7-C3_7 = S1_7-C4_7
 S1_8-C3_8 = S1_8-C4_8
 S1_9-C3_9 = S1_9-C4_9
 S1_10-C3_10 = S1_10-C4_10
 C3_11-C4_11
 1.83 with sigma of 0.02
 S1_3-O2_3
 S1_4-O2_4
 S1_5-O2_5
 S1_6-O2_6
 S1_7-O2_7
 S1_8-O2_8
 S1_9-O2_9
 S1_10-O2_10
 1.54 with sigma of 0.02
 S1A_11-C3_11 = S1B_11-C3_11 = S1B_11-C4_11 = S1A_11-C4_11
 1.83 with sigma of 0.02
 S1B_11-O2_11 = S1A_11-O2_11
 1.54 with sigma of 0.02
 O2_3-C3_3
 O2_4-C3_4
 O2_5-C3_5
 O2_6-C3_6
 O2_7-C3_7
 O2_8-C3_8
 O2_9-C3_9
 O2_10-C3_10
 O2_11-C3_11
 2.45 with sigma of 0.04
 O2_3-C4_3
 O2_4-C4_4
 O2_5-C4_5
 O2_6-C4_6
 O2_7-C4_7
 O2_8-C4_8
 O2_9-C4_9
 O2_10-C4_10
 O2_11-C4_11
 2.45 with sigma of 0.04
 C4_3-C3_3
 C4_4-C3_4
 C4_5-C3_5
 C4_6-C3_6
 C4_7-C3_7
 C4_8-C3_8
 C4_9-C3_9
 C4_10-C3_10
 C4_11-C3_11
 2.69 with sigma of 0.04
 C3_11-C4_11
 2.69 with sigma of 0.04
 C4_11-O2_11
 2.45 with sigma of 0.04
 O2_11-C3_11
 2.45 with sigma of 0.04
 C113_1-C108_1 \\sim C117_1-C108_1
 with sigma of 0.02
 C113_1-C112_1 \\sim C117_1-C116_1
 with sigma of 0.02
 C112_1-C113_1 \\sim C116_1-C117_1 \\sim C108_1-C113_1 \\sim C108_1-C117_1
\\sim C112_1-C111_1
 \\sim C116_1-C111_1 \\sim C115_1-C111_1 \\sim C110_1-C111_1 \\sim
C110_1-C109_1 \\sim C115_1-
 C114_1 \\sim C108_1-C114_1 \\sim C108_1-C109_1
 with sigma of 0.02
 C108_1-C109_1 \\sim C108_1-C114_1
 with sigma of 0.02
 C109_1-C110_1 \\sim C114_1-C115_1
 with sigma of 0.02
 C108_1-C110_1 \\sim C108_1-C115_1
 with sigma of 0.04
 C108_1-C112_1 \\sim C108_1-C116_1
 with sigma of 0.04
 C63_1-C62_1 \\sim C63_1-C61_1 \\sim C63_1-C58_1 \\sim C62_1-C61_1 \\sim
C62_1-C58_1 \\sim C61_1-
 C58_1
 with sigma of 0.04
 C60_1-C63_1 \\sim C60_1-C62_1 \\sim C60_1-C61_1 \\sim C60_1-C58_1
 with sigma of 0.02
 C14_1-C18_1 \\sim C14_1-C17_1 \\sim C14_1-C19_1 \\sim C18_1-C17_1 \\sim
C18_1-C19_1 \\sim C17_1-
 C19_1
 with sigma of 0.04
 C16_1-C14_1 \\sim C16_1-C18_1 \\sim C16_1-C17_1 \\sim C16_1-C19_1
 with sigma of 0.02
 C30_1-C34_1 \\sim C30_1-C35_1 \\sim C30_1-C33_1 \\sim C34_1-C35_1 \\sim
C34_1-C33_1 \\sim C35_1-
 C33_1
 with sigma of 0.04
 C32_1-C30_1 \\sim C32_1-C34_1 \\sim C32_1-C35_1 \\sim C32_1-C33_1
 with sigma of 0.02
 C127_1-C126_1 \\sim C127_1-C125_1 \\sim C127_1-C122_1 \\sim C126_1-C125_1
\\sim C126_1-C122_1
 \\sim C125_1-C122_1
 with sigma of 0.04
 C124_1-C127_1 \\sim C124_1-C126_1 \\sim C124_1-C125_1 \\sim C124_1-C122_1
 with sigma of 0.02
 C102_1-C106_1 \\sim C102_1-C105_1 \\sim C102_1-C107_1 \\sim C106_1-C105_1
\\sim C106_1-C107_1
 \\sim C105_1-C107_1
 with sigma of 0.04
 C104_1-C102_1 \\sim C104_1-C106_1 \\sim C104_1-C105_1 \\sim C104_1-C107_1
 with sigma of 0.02
 C74_1-C79_1 \\sim C74_1-C78_1 \\sim C74_1-C77_1 \\sim C79_1-C78_1 \\sim
C79_1-C77_1 \\sim C78_1-
 C77_1
 with sigma of 0.04
 C76_1-C74_1 \\sim C76_1-C79_1 \\sim C76_1-C78_1 \\sim C76_1-C77_1
 with sigma of 0.02
 C74_2-C78_2 \\sim C74_2-C77_2 \\sim C74_2-C79_2 \\sim C77_2-C79_2
 with sigma of 0.04
 C76_2-C74_2 \\sim C76_2-C77_2 \\sim C76_2-C79_2
 with sigma of 0.02
 C58_2-C61_2 \\sim C58_2-C63_2 \\sim C58_2-C62_2 \\sim C61_2-C63_2 \\sim
C61_2-C62_2 \\sim C63_2-
 C62_2
 with sigma of 0.04
 C60_2-C58_2 \\sim C60_2-C61_2 \\sim C60_2-C63_2 \\sim C60_2-C62_2
 with sigma of 0.02
 C19_2-C18_2 \\sim C19_2-C17_2 \\sim C19_2-C14_2 \\sim C18_2-C17_2 \\sim
C18_2-C14_2 \\sim C17_2-
 C14_2
 with sigma of 0.04
 C16_2-C19_2 \\sim C16_2-C18_2 \\sim C16_2-C17_2 \\sim C16_2-C14_2
 with sigma of 0.02
 C30_2-C33_2 \\sim C30_2-C34_2 \\sim C30_2-C35_2 \\sim C33_2-C34_2 \\sim
C33_2-C35_2 \\sim C34_2-
 C35_2
 with sigma of 0.04
 C32_2-C30_2 \\sim C32_2-C33_2 \\sim C32_2-C34_2 \\sim C32_2-C35_2
 with sigma of 0.02
 C118_2-C122_2 \\sim C118_2-C121_2 \\sim C118_2-C123_2 \\sim C122_2-C121_2
\\sim C122_2-C123_2
 \\sim C121_2-C123_2
 with sigma of 0.04
 C120_2-C118_2 \\sim C120_2-C122_2 \\sim C120_2-C121_2 \\sim C120_2-C123_2
 with sigma of 0.02
 C107_2-C105_2 \\sim C107_2-C106_2 \\sim C107_2-C102_2 \\sim C105_2-C106_2
\\sim C105_2-C102_2
 \\sim C106_2-C102_2
 with sigma of 0.04
 C104_2-C107_2 \\sim C104_2-C105_2 \\sim C104_2-C106_2 \\sim C104_2-C102_2
 with sigma of 0.02
 S1A_11-O2_11 \\sim S1B_11-O2_11
 with sigma of 0.02
 S1A_11-C3_11 \\sim S1B_11-C3_11
 with sigma of 0.02
 S1A_11-C4_11 \\sim S1B_11-C4_11
 with sigma of 0.02
3. Restrained planarity
 C114_1, C115_1, C116_1, C117_1, C108_1, C111_1
 with sigma of 0.1
 C100_1, C113_1, C112_1, C110_1, C109_1
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 C94_1, C137_1, H137_1, C50_1, C6_1, C45_1, C49_1, C1_1, C5_1, C89_1, C93_1,
 C46_1, C138_1, C48_1, H49_1, C2_1, H5_1, C4_1, C90_1, H93_1, C92_1, C47_1,
 H46_1, C139_1, H48_1, H2_1, C3_1, H4_1, H90_1, C91_1, H92_1, N51_1, O141_1,
 O140_1, N7_1, N95_1, C52_1, H51_1, H7_1, C8_1, H95_1, C96_1, O53_1, C54_1,
 O9_1, C10_1, C98_1, O97_1, C59_1, C55_1, C11_1, C15_1, C99_1, C103_1, H59_1,
 C58_1, H55_1, C56_1, H11_1, C12_1, H15_1, C14_1, H99_1, C100_1, H103_1, C102_1,
  C57_1, C60_1, C64_1, C20_1, C13_1, C16_1, C101_1, C108_1, C104_1, H57_1,
 C63_1, C62_1, C61_1, C69_1, C65_1, C25_1, C21_1, H13_1, C18_1, C17_1, C19_1,
 H101_1, C113_1, C109_1, C117_1, C114_1, C106_1, C105_1, C107_1, H63A_1, H63B_1,
  H63C_1, H62A_1, H62B_1, H62C_1, H61A_1, H61B_1, H61C_1, H69_1, C68_1, H65_1,
 C66_1, H25_1, C24_1, H21_1, C22_1, H18A_1, H18B_1, H18C_1, H17A_1, H17B_1,
 H17C_1, H19A_1, H19B_1, H19C_1, H113_1, C112_1, H109_1, C110_1, H117_1, C116_1,
  H114_1, C115_1, H10A_1, H10B_1, H10C_1, H10D_1, H10E_1, H10F_1, H10G_1,
 H10H_1, H10I_1, H68_1, C67_1, H66_1, H24_1, C23_1, H22_1, H112_1, C111_1,
 H110_1, H116_1, H115_1, C70_1, C26_1, C118_1, C75_1, C71_1, C31_1, C27_1,
 C119_1, C123_1, H75_1, C74_1, H71_1, C72_1, H31_1, C30_1, H27_1, C28_1, H119_1,
  C120_1, H123_1, C122_1, C73_1, C76_1, C80_1, C32_1, C29_1, C36_1, C128_1,
 C121_1, C124_1, H73_1, C79_1, C78_1, C77_1, N82_1, O81_1, C34_1, C35_1, C33_1,
 H29_1, N38_1, O37_1, N130_1, O129_1, H121_1, C127_1, C126_1, C125_1, H79A_1,
 H79B_1, H79C_1, H78A_1, H78B_1, H78C_1, H77A_1, H77B_1, H77C_1, H82_1, C83_1,
 H34A_1, H34B_1, H34C_1, H35A_1, H35B_1, H35C_1, H33A_1, H33B_1, H33C_1, C39_1,
 H38_1, C131_1, H130_1, H12A_1, H12B_1, H12C_1, H12D_1, H12E_1, H12F_1, H12G_1,
 H12H_1, H12I_1, C84_1, C88_1, C40_1, C44_1, C132_1, C136_1, H84_1, C85_1,
 H88_1, C87_1, C41_1, H40_1, C43_1, H44_1, C133_1, H132_1, C135_1, H136_1,
 C86_1, C145_1, H87_1, C42_1, H43_1, C134_1, H135_1, C146_1, C144_1, H146_1,
 O143_1, O142_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22_2, C79_2, H79A_2, H79B_2, H79C_2, C76_2, C74_2, C78_2, C77_2, C75_2,
 C73_2, H78A_2, H78B_2, H78C_2, H77A_2, H77B_2, H77C_2, C70_2, H75_2, C72_2,
 H73_2, C67_2, C71_2, C80_2, C66_2, C68_2, H71_2, O81_2, N82_2, C65_2, H66_2,
 C69_2, H68_2, H82_2, C83_2, C64_2, H65_2, H69_2, C84_2, C88_2, C56_2, H84_2,
 C85_2, H88_2, C87_2, C55_2, C57_2, C141_2, C86_2, H87_2, C54_2, H55_2, C58_2,
 H57_2, C41_2, C129_2, C138_2, C142_2, C52_2, C59_2, C60_2, C40_2, C42_2,
 C130_2, C128_2, O139_2, O150_2, O140_2, H142_2, O53_2, N51_2, H59_2, C61_2,
 C63_2, C62_2, H40_2, C39_2, C43_2, C131_2, H128_2, C127_2, H51_2, C47_2,
 H61A_2, H61B_2, H61C_2, H63A_2, H63B_2, H63C_2, H62A_2, H62B_2, H62C_2, N38_2,
 C44_2, H43_2, H131_2, C132_2, N126_2, C46_2, C48_2, H38_2, C36_2, H44_2,
 H132_2, H126_2, C124_2, H46_2, C45_2, H48_2, C49_2, C28_2, O37_2, O125_2,
 C116_2, C50_2, C134_2, H49_2, C27_2, C29_2, C115_2, C117_2, C133_2, C1_2,
 C89_2, C135_2, C26_2, H27_2, C30_2, H29_2, C114_2, H115_2, C118_2, H117_2,
 H133_2, C6_2, C94_2, C2_2, C90_2, O136_2, O137_2, C23_2, C31_2, C32_2, C111_2,
 C119_2, C120_2, C5_2, C93_2, H2_2, C3_2, H90_2, C91_2, C24_2, H31_2, C33_2,
 C34_2, C35_2, C110_2, C112_2, H119_2, C121_2, C122_2, C123_2, H5_2, C4_2,
 H93_2, C92_2, N7_2, N95_2, C25_2, H24_2, C21_2, H22_2, H33A_2, H33B_2, H33C_2,
 H34A_2, H34B_2, H34C_2, H35A_2, H35B_2, H35C_2, C109_2, H110_2, C113_2, H112_2,
  H12A_2, H12B_2, H12C_2, H12D_2, H12E_2, H12F_2, H12G_2, H12H_2, H12I_2, H4_2,
 H92_2, H7_2, C8_2, H95_2, C96_2, C20_2, H25_2, H21_2, C108_2, H109_2, H113_2,
 O9_2, C10_2, C98_2, O97_2, O314_2, C12_2, C100_2, C15_2, C11_2, C99_2, C103_2,
 C13_2, C101_2, H15_2, C14_2, H11_2, H99_2, H103_2, C102_2, H13_2, H101_2,
 C16_2, C104_2, C19_2, C18_2, C17_2, C107_2, C105_2, C106_2, H19A_2, H19B_2,
 H19C_2, H18A_2, H18B_2, H18C_2, H17A_2, H17B_2, H17C_2, H10A_2, H10B_2, H10C_2,
  H10D_2, H10E_2, H10F_2, H10G_2, H10H_2, H10I_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1_3, H4B_9, S1B_11, O2_3, S1A_11, C4_3, C3_8, H4A_3, C4_10, H4B_3, H3BF_11,
 H4C_3, C4_8, C3_3, S1_9, H3A_3, H3B_9, H3B_3, C3_10, H3C_3, H3AB_11, S1_4,
 H4AC_11, O2_4, S1_8, C4_4, H4B_8, H4A_4, H3B_8, H4B_4, C4_9, H4C_4, C3_9, C3_4,
  S1_10, H3A_4, H4B_10, H3B_4, H3B_10, H3C_4, C3_11, S1_5, H3BD_11, O2_5,
 H4AA_11, C4_5, H4BE_11, H4A_5, H3C_7, H4B_5, O2_8, H4C_5, H4A_8, C3_5, H4C_8,
 H3A_5, H3A_8, H3B_5, H3C_8, H3C_5, O2_9, S1_6, H4A_9, O2_6, H4C_9, C4_6, H3A_9,
  H4A_6, H3C_9, H4B_6, O2_10, H4C_6, H4A_10, C3_6, H4C_10, H3A_6, H3A_10, H3B_6,
  H3C_10, H3C_6, O2_11, S1_7, H3AA_11, O2_7, H3AC_11, C4_7, H3BE_11, H4A_7,
 C4_11, H4B_7, H4AB_11, H4C_7, H4BD_11, C3_7, H4BF_11, H3A_7, H3B_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C117)=Sof(H117)=Sof(C114)=Sof(H114)=Sof(C116)=Sof(H116)=Sof(C115)=
 Sof(H115)=1-FVAR(1)
 Sof(C113)=Sof(H113)=Sof(C109)=Sof(H109)=Sof(C112)=Sof(H112)=Sof(C110)=
 Sof(H110)=Sof(S1)=Sof(O2)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C3)=Sof(H3A)=
 Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(H3BD)=Sof(H3BE)=Sof(H3BF)=Sof(H4BD)=Sof(H4BE)=Sof(H4BF)=Sof(S1B)=1-FVAR(2)
 Sof(S1A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(2)
 Sof(O314)=1-FVAR(3)
 Sof(O97)=FVAR(3)
 Fixed Sof: O139(0.667) O150(0.667) O140(0.667)
6.a Ternary CH refined with riding coordinates:
 C137(H137), C146(H146), C133(H133), C142(H142)
6.b Me refined with riding coordinates:
 C63(H63A,H63B,H63C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C79(H79A,H79B,
 H79C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C106(H10A,H10B,H10C), C105(H10D,H10E,H10F),
 C107(H10G,H10H,H10I), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C33(H33A,H33B,
 H33C), C127(H12A,H12B,H12C), C126(H12D,H12E,H12F), C125(H12G,H12H,H12I),
 C79(H79A,H79B,H79C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C62(H62A,H62B,
 H62C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C), C19(H19A,H19B,H19C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C107(H10A,H10B,H10C), C105(H10D,H10E,H10F),
 C106(H10G,H10H,H10I), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C121(H12A,H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I),
 C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,
 H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,
 H3C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C3(H3AA,H3AB,H3AC), C3(H3BD,H3BE,H3BF),
  C4(H4AA,H4AB,H4AC), C4(H4BD,H4BE,H4BF)
6.c Aromatic/amide H refined with riding coordinates:
 N51(H51), C59(H59), C55(H55), C46(H46), C48(H48), C49(H49), C57(H57),
 C69(H69), C65(H65), C68(H68), C66(H66), C2(H2), C90(H90), C5(H5), C93(H93),
 C4(H4), N7(H7), C92(H92), N95(H95), C75(H75), C71(H71), C73(H73), C11(H11),
 C15(H15), C99(H99), C103(H103), N82(H82), C13(H13), C101(H101), C84(H84),
 C88(H88), C25(H25), C21(H21), C113(H113), C109(H109), C117(H117), C114(H114),
 C87(H87), C24(H24), C22(H22), C112(H112), C110(H110), C116(H116), C115(H115),
 C40(H40), C132(H132), C31(H31), C27(H27), C119(H119), C123(H123), C43(H43),
 C135(H135), C44(H44), C136(H136), N38(H38), N130(H130), C29(H29), C121(H121),
 N51(H51), C59(H59), C55(H55), C46(H46), C48(H48), C49(H49), C57(H57), C65(H65),
  C69(H69), C66(H66), C68(H68), C2(H2), C90(H90), C5(H5), C93(H93), C4(H4),
 C92(H92), N7(H7), N95(H95), C71(H71), C75(H75), C73(H73), C15(H15), C11(H11),
 C99(H99), C103(H103), N82(H82), C13(H13), C101(H101), C84(H84), C88(H88),
 C25(H25), C21(H21), C109(H109), C113(H113), C87(H87), C24(H24), C22(H22),
 C110(H110), C112(H112), C40(H40), C128(H128), C31(H31), C27(H27), C119(H119),
 C115(H115), C43(H43), C131(H131), N38(H38), C44(H44), C132(H132), N126(H126),
 C29(H29), C117(H117)
;
_shelx_res_checksum              87756
_shelx_hkl_checksum              88900
_shelx_fab_checksum              26481
_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
;