Impact of flexible succinate connectors on the formation of tetrasulfonylcalix[4]arene based nano-sized polynuclear cages: structural diversity and induced chirality study
Kniazeva, Mariia V.; Ovsyannikov, Alexander S.; Samigullina, Aida I.; Islamov, Daut R.; Gubaidullin, Aidar T.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Solovieva, Svetlana E.; Antipin, Igor S.; Ferlay, Sylvie; CrystEngComm 24 (2022) 628–638; doi:10.1039/D1CE01482J

data_7244098
_publ_section_title
;
 Impact of flexible succinate connectors on the formation of
 tetrasulfonylcalix[4]arene based nano-sized polynuclear cages: structural
 diversity and induced chirality study
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              628
_journal_page_last               638
_journal_paper_doi               10.1039/D1CE01482J
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C96 H104 Co8 O42 S8, C12 H30 Co N4 O6, 2(O), 4(C3 H7 N O)'
_chemical_formula_sum            'C120 H162 Co9 N8 O54 S8'
_chemical_formula_weight         3367.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2911s6
_audit_creation_date             2020-01-22
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2021-10-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.99439(4)
_cell_length_b                   22.99439(4)
_cell_length_c                   13.59342(5)
_cell_measurement_reflns_used    157601
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1090
_cell_measurement_theta_min      2.0510
_cell_volume                     7187.41(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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     33.00  59.00   0.50    4.00    --   56.00  77.00  79.47   52
  2  \w     79.00 117.00   0.50    4.00    --   52.00  82.00  43.64   76
  3  \w     97.00 128.00   0.50    4.00    --   56.00  77.00  79.47   62
  4  \w     91.00 117.00   0.50   12.00    --  105.86 104.00 130.00   52
  5  \w     35.00  61.00   0.50    4.00    --   60.00  83.00 127.21   52
  6  \w     36.00  62.00   0.50    4.00    --   60.00  81.00 159.84   52
  7  \w     18.00  43.00   0.50    4.00    --   48.00  92.00 165.04   50
  8  \w      5.00  30.00   0.50    4.00    --   36.00  94.00  78.09   50
  9  \w     19.00  45.00   0.50    4.00    --   48.00  90.00  99.34   52
 10  \w     35.00  60.00   0.50    4.00    --   60.00  83.00  93.92   50
 11  \w     40.00  73.00   0.50    4.00    --   64.00  80.00  39.95   66
 12  \w     50.00  82.00   0.50    4.00    --   72.00  76.00 -21.70   64
 13  \w     93.00 136.00   0.50    4.00    --   64.00  79.00 -63.69   86
 14  \w    105.00 131.00   0.50    4.00    --   68.00  78.00 -41.01   52
 15  \w     49.00  75.00   0.50    4.00    --   72.00  77.00-121.19   52
 16  \w     35.00  60.00   0.50    4.00    --   60.00  83.00-176.85   50
 17  \w     35.00  60.00   0.50    4.00    --   60.00  82.00-129.59   50
 18  \w     35.00  96.00   0.50    4.00    --   60.00  82.00-102.06  122
 19  \w     40.00  65.00   0.50    4.00    --   64.00  81.00  -2.37   50
 20  \w     40.00  65.00   0.50    4.00    --   64.00  79.00 -63.69   50
 21  \w     45.00  82.00   0.50    4.00    --   68.00  78.00 -41.01   74
 22  \w     28.00  59.00   0.50    4.00    --   52.00  82.00  43.64   62
 23  \w     16.00  41.00   0.50    4.00    --   44.00  89.00  23.42   50
 24  \w     20.00  46.00   0.50    4.00    --   48.00  88.00 -10.84   52
 25  \w     15.00  41.00   0.50    4.00    --   44.00  90.00 -72.45   52
 26  \w     20.00  45.00   0.50    4.00    --   48.00  88.00-115.65   50
 27  \w    -17.00  17.00   0.50    4.00    --   16.00  98.00-120.18   68
 28  \w    -48.00 -17.00   0.50    4.00    --    4.00 134.00 -78.67   62
 29  \w    -15.00  10.00   0.50    4.00    --   20.00 102.00  26.99   50
 30  \w    -35.00  -9.00   0.50    4.00    --   12.00 124.00  47.49   52
 31  \w    -54.00 -28.00   0.50    4.00    --   12.00 156.00  86.48   52
 32  \w     -6.00  21.00   0.50    4.00    --   28.00 101.00 145.18   54
 33  \w    -62.00 -10.00   0.50    4.00    --  -47.45  57.00  90.00  104
 34  \w    -84.00   7.00   0.50    4.00    --  -47.45 104.00 130.00  182
 35  \w     33.00 110.00   0.50   12.00    --  105.86 -61.00  60.00  154
 36  \w     33.00 107.00   0.50   12.00    --  105.86-104.00  28.00  148
 37  \w     35.00 104.00   0.50   12.00    --  105.86 -94.00  30.00  138
 38  \w     34.00 119.00   0.50   12.00    --  105.86 -77.00 120.00  170
 39  \w     16.00  58.00   0.50    4.00    --   47.45-104.00  28.00   84
 40  \w     33.00 117.00   0.50   12.00    --  105.86-125.00-150.00  168
 41  \w     34.00 129.00   0.50   12.00    --  105.86 -77.00-150.00  190
 42  \w     39.00 122.00   0.50   12.00    --  105.86 -61.00-150.00  166
 43  \w    -72.00 -44.00   0.50    4.00    --  -68.00 -80.00-155.65   56
 44  \w    -87.00 -61.00   0.50   12.00    --  -84.00 -76.00 -85.58   52
 45  \w    -90.00 -49.00   0.50    4.00    --  -72.00 -76.00-123.06   82
 46  \w    -86.00 -61.00   0.50   12.00    --  -84.00 -76.00 -61.71   50
 47  \w    -81.00 -54.00   0.50   12.00    --  -80.00 -83.00 -13.35   54
 48  \w    -77.00 -51.00   0.50    4.00    --  -76.00 -82.00  34.53   52
 49  \w    -79.00 -54.00   0.50   12.00    --  -80.00 -83.00  96.20   50
 50  \w    -74.00 -48.00   0.50    4.00    --  -72.00 -82.00 130.89   52
 51  \w    -76.00 -50.00   0.50    4.00    --  -76.00 -83.00 116.08   52
 52  \w    -88.00 -51.00   0.50    4.00    --  -72.00 -83.00  67.51   74
 53  \w    -82.00 -52.00   0.50    4.00    --  -76.00 -82.00 154.03   60
 54  \w    -90.00 -65.00   0.50   12.00    --  -88.00 -76.00 116.03   50
 55  \w    -96.00 -71.00   0.50   12.00    --  -92.00 -73.00 105.61   50
 56  \w    -99.00 -66.00   0.50   12.00    --  -88.00 -74.00 149.55   66
 57  \w   -107.00 -66.00   0.50   12.00    --  -88.00 -74.00 170.19   82
 58  \w   -124.00 -98.00   0.50   12.00    --  -88.00 -76.00 116.03   52
 59  \w   -140.00 -65.00   0.50   12.00    --  -88.00 -79.00  92.09  150
 60  \w    -91.00 -66.00   0.50   12.00    --  -88.00 -74.00  49.56   50
 61  \w    -89.00 -62.00   0.50   12.00    --  -84.00 -74.00   6.30   54
 62  \w    -91.00 -66.00   0.50   12.00    --  -88.00 -74.00 -43.68   50
 63  \w    -93.00 -67.00   0.50   12.00    --  -88.00 -75.00 -10.18   52
 64  \w    -96.00 -70.00   0.50   12.00    --  -92.00 -74.00 -67.71   52
 65  \w    -94.00 -66.00   0.50   12.00    --  -88.00 -75.00-119.56   56
 66  \w    -91.00 -62.00   0.50   12.00    --  -88.00 -83.00-135.65   58
 67  \w    -99.00 -70.00   0.50   12.00    --  -92.00 -74.00-124.00   58
 68  \w   -110.00 -76.00   0.50   12.00    -- -100.00 -80.00 -65.01   68
 69  \w   -100.00 -67.00   0.50   12.00    --  -88.00 -73.00  23.02   66
 70  \w   -137.00-111.00   0.50   12.00    --  -88.00 -73.00  23.02   52
 71  \w   -129.00 -74.00   0.50   12.00    --  -96.00 -77.00 -12.37  110
 72  \w   -142.00-116.00   0.50   12.00    --  -80.00 -83.00 -13.35   52
 73  \w   -146.00-117.00   0.50   12.00    --  -88.00 -75.00 -10.18   58
 74  \w   -149.00 -81.00   0.50   12.00    -- -105.86-104.00  28.00  136
 75  \w   -150.00 -77.00   0.50   12.00    --  -96.00 -68.00 -60.01  146
 76  \w   -131.00-104.00   0.50    4.00    --  -68.00 -80.00-155.65   54
 77  \w   -127.00 -50.00   0.50    4.00    --  -76.00 -83.00-173.45  154
 78  \w   -140.00-106.00   0.50   12.00    --  -88.00 -83.00-135.65   68
 79  \w   -146.00-111.00   0.50   12.00    --  -88.00 -75.00-119.56   70
 80  \w   -155.00-122.00   0.50   12.00    --  -88.00 -74.00 -43.68   66
 81  \w   -164.00-133.00   0.50   12.00    --  -92.00 -74.00 -67.71   62
 82  \w   -162.00 -73.00   0.50   12.00    --  -96.00 -77.00 -87.71  178
 83  \w   -161.00-109.00   0.50   12.00    --  -88.00 -74.00  49.56  104
 84  \w   -160.00-106.00   0.50   12.00    --  -88.00 -74.00 149.55  108
 85  \w   -145.00-120.00   0.50   12.00    --  -88.00 -74.00 170.19   50
 86  \w   -159.00-128.00   0.50   12.00    --  -88.00 -76.00 116.03   62
 87  \w   -162.00 -70.00   0.50   12.00    --  -92.00 -75.00 136.59  184
 88  \w   -163.00-118.00   0.50   12.00    --  -92.00 -73.00 105.61   90
 89  \w   -160.00 -73.00   0.50   12.00    --  -96.00 -76.00  81.07  174
 90  \w   -168.00 -73.00   0.50   12.00    --  -96.00 -77.00  43.56  190
 91  \w   -165.00 -74.00   0.50   12.00    --  -96.00 -76.00 -99.80  182
 92  \w   -159.00 -73.00   0.50   12.00    --  -92.00 -74.00-149.24  172
 93  \w   -165.00 -69.00   0.50   12.00    --  -92.00 -76.00-167.13  192
 94  \w   -168.00-139.00   0.50   12.00    --  -96.00 -77.00 -12.37   58
 95  \w   -173.00-147.00   0.50   12.00    -- -100.00 -80.00 -65.01   52
 96  \w   -110.00 -84.00   0.50   12.00    -- -105.86 104.00 130.00   52
 97  \w    -72.00 -34.00   0.50   12.00    -- -105.86 125.00 -90.00   76
 98  \w   -112.00 -86.00   0.50   12.00    -- -105.86 125.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0519973000
_diffrn_orient_matrix_UB_12      0.0113100000
_diffrn_orient_matrix_UB_13      0.0688243000
_diffrn_orient_matrix_UB_21      -0.0198982000
_diffrn_orient_matrix_UB_22      0.0634993000
_diffrn_orient_matrix_UB_23      0.0131447000
_diffrn_orient_matrix_UB_31      -0.0372729000
_diffrn_orient_matrix_UB_32      -0.0181174000
_diffrn_orient_matrix_UB_33      0.0890760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            217463
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.870
_diffrn_reflns_theta_min         2.718
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.769
_exptl_absorpt_correction_T_max  0.676
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             3482
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.106
_refine_diff_density_max         2.214
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details
;
 Flack x determined using 3017 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0961P)^2^+7.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.761
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                7338
_reflns_number_total             7477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01482j2.cif
_cod_data_source_block           ant79_corr
_cod_depositor_comments
'Adding full bibliography for 7244095--7244098.cif.'
_cod_original_cell_volume        7187.41(4)
_cod_database_code               7244098
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C120H162Co9N8O54S8
_shelx_estimated_absorpt_t_max   0.424
_shelx_estimated_absorpt_t_min   0.146
_diffrn_oxdiff_digest_frames
;
014fb898b448883331335ca9722394d9d508024a485
;
_diffrn_oxdiff_digest_hkl
;
01886939151b6ccb37bfbbe28a55677c11be7b
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C47-C43 \\sim C43-C46
 with sigma of 0.02
 C46-C43 \\sim C43-C45
 with sigma of 0.02
 C45-C43 \\sim C43-C44
 with sigma of 0.02
 C44-C43 \\sim C43-C48
 with sigma of 0.02
 C48-C43 \\sim C43-C49
 with sigma of 0.02
 C49-C43 \\sim C43-C47
 with sigma of 0.02
 C27-C23 \\sim C23-C29
 with sigma of 0.02
 C28-C23 \\sim C23-C29
 with sigma of 0.02
 C28-C23 \\sim C23-C27
 with sigma of 0.02
 C28-C23 \\sim C22-C24
 with sigma of 0.02
 C24-C22 \\sim C22-C26
 with sigma of 0.02
 C26-C22 \\sim C22-C25
 with sigma of 0.02
 C23-C18 \\sim C19-C22
 with sigma of 0.02
 C19-C17 \\sim C18-C16
 with sigma of 0.02
 C17-C15 \\sim C15-C16
 with sigma of 0.02
 C21-C14 \\sim C14-C20
 with sigma of 0.02
 C21-C19 \\sim C18-C20
 with sigma of 0.02
 O53-Co50 \\sim Co50-O52
 with sigma of 0.02
3. Rigid bond restraints
 N57, C55, C59, C61, O53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O52, C54, N56, C60, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69, O68, N70, C71, C72
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N65, O63, C64, C66, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O68 \\sim C69: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
N65 \\sim O63 \\sim C64 \\sim C66 \\sim C67: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(N70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(O68) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N65) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(O63) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C16) = Uanis(C17)
Uanis(C21) = Uanis(C20)
Uanis(O52) = Uanis(O53)
Uanis(N57) = Uanis(N56)
Uanis(C71) = Uanis(N70)
Uanis(N65) = Uanis(C67)
5. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
 Sof(C21)=Sof(H21)=Sof(C17)=Sof(H17)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C22)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C19)=1-FVAR(2)
 Sof(C18)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C23)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C16)=Sof(H16)=
 Sof(C20)=Sof(H20)=FVAR(2)
 Sof(O53)=Sof(C55)=Sof(H55)=Sof(N57)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=1-FVAR(3)
 Sof(N56)=Sof(O52)=Sof(C54)=Sof(H54)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(3)
 Fixed Sof: H51(0.5) O68(0.5) C69(0.5) H69(0.5) N70(0.5) C71(0.5) H71A(0.5)
 H71B(0.5) H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) O63(0.5) C64(0.5)
 H64(0.5) N65(0.5) C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5) C67(0.5) H67A(0.5)
 H67B(0.5) H67C(0.5)
6.a Free rotating group:
 O68(C69,N70,C71,C72), O63(C64,N65,C66,C67), O53(C55,N57,C61,C59)
6.b Rotating group:
 O51(H51)
6.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
6.d Me refined with riding coordinates:
 C60(H60A,H60B,H60C), C27(H27A,H27B,H27C), C45(H45A,H45B,H45C), C58(H58A,H58B,
 H58C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C61(H61A,
 H61B,H61C), C59(H59A,H59B,H59C)
6.e Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C21(H21), C17(H17), C54(H54), C69(H69), C16(H16),
 C20(H20), C64(H64), C55(H55)
;
_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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.666