Synthetic-biology-based discovery of a fungal macrolide from Macrophomina phaseolina.
Morishita, Yohei; Sonohara, Terutaka; Taniguchi, Tohru; Adachi, Kiyohiro; Fujita, Makoto; Asai, Teigo; Organic & biomolecular chemistry 18 (2020) 2813–2816; doi:10.1039/d0ob00519c

data_7157414
_publ_section_title
;
 Synthetic-biology-based discovery of a fungal macrolide from Macrophomina
 phaseolina.
;
_journal_issue                   15
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2813
_journal_page_last               2816
_journal_paper_doi               10.1039/d0ob00519c
_journal_volume                  18
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H48 Cl12 N24 Zn6, 2.84(C12 H20 O3)'
_chemical_formula_sum            'C106.12 H104.87 Cl12 N24 O8.53 Zn6'
_chemical_formula_weight         2670.54
_chemical_name_systematic        'phaseolide A-CS'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-30
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-05 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.1049(3)
_cell_length_b                   14.43110(10)
_cell_length_c                   31.2664(2)
_cell_measurement_reflns_used    60447
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0310
_cell_measurement_theta_min      2.8600
_cell_volume                     15020.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.22a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_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     32.00 120.00   0.50    0.85    --   47.95  60.00   1.00  176
  2  \w     71.00 120.00   0.50    0.85    --   47.95 125.00  60.00   98
  3  \w     55.00 142.00   0.50    3.08    --   70.50  60.00   1.00  174
  4  \w     71.00 143.00   0.50    3.08    --   70.50 125.00 -90.00  144
  5  \w     57.00 144.00   0.50    3.08    --   70.50  38.00-120.00  174
  6  \w     36.00 121.00   0.50    0.85    --   47.95  38.00 -30.00  170
  7  \w     48.00 143.00   0.50    3.08    --   70.50  77.00-120.00  190
  8  \w     -1.00  87.00   0.50    3.08    --   70.50 -60.00-138.00  176
  9  \w    -24.00  64.00   0.50    0.85    --   47.95 -60.00-138.00  176
 10  \w    -64.00  24.00   0.50    0.85    --  -47.95  60.00   1.00  176
 11  \w    -60.00  25.00   0.50    0.85    --  -47.95  38.00 150.00  170
 12  \w    -93.00 -33.00   0.50    3.08    -- -106.00  38.00   0.00  120
 13  \w    -93.00 -33.00   0.50    3.08    -- -106.00  38.00-150.00  120
 14  \w   -120.00 -32.00   0.50    0.85    --  -47.95 -60.00-138.00  176
 15  \w   -122.00 -34.00   0.50    3.08    -- -106.00  60.00   1.00  176
 16  \w   -117.00 -33.00   0.50    3.08    -- -106.00 125.00   0.00  168
 17  \w   -117.00 -33.00   0.50    3.08    -- -106.00  57.00-150.00  168
 18  \w   -121.00 -36.00   0.50    0.85    --  -47.95 -38.00   0.00  170
 19  \w   -129.00 -33.00   0.50    3.08    -- -106.00  77.00  90.00  192
 20  \w   -120.00 -76.00   0.50    0.85    --  -47.95 -77.00 150.00   88
 21  \w   -177.00 -93.00   0.50    3.08    -- -106.00 -19.00  90.00  168
 22  \w   -177.00 -83.00   0.50    3.08    -- -106.00 -77.00 -90.00  188
 23  \w   -177.00 -90.00   0.50    3.08    -- -106.00 -60.00-138.00  174
 24  \w   -177.00 -91.00   0.50    3.08    -- -106.00 -57.00 -90.00  172
 25  \w   -177.00 -93.00   0.50    3.08    -- -106.00 -19.00  30.00  168
 26  \w   -177.00 -91.00   0.50    3.08    -- -106.00 -57.00-120.00  172
 27  \w   -177.00 -91.00   0.50    3.08    -- -106.00 -57.00 -60.00  172
 28  \w   -177.00 -91.00   0.50    3.08    -- -106.00 -57.00  90.00  172
 29  \w   -177.00 -93.00   0.50    3.08    -- -106.00 -19.00 120.00  168
 30  \w   -177.00 -93.00   0.50    3.08    -- -106.00 -19.00 -30.00  168
 31  \w   -177.00 -93.00   0.50    3.08    -- -106.00 -19.00 -60.00  168
 32  \w   -177.00 -83.00   0.50    3.08    -- -106.00 -99.00 -60.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119773000
_diffrn_orient_matrix_UB_12      -0.0082587000
_diffrn_orient_matrix_UB_13      -0.0445873000
_diffrn_orient_matrix_UB_21      -0.0303466000
_diffrn_orient_matrix_UB_22      -0.0796128000
_diffrn_orient_matrix_UB_23      -0.0129425000
_diffrn_orient_matrix_UB_31      -0.0328346000
_diffrn_orient_matrix_UB_32      0.0706573000
_diffrn_orient_matrix_UB_33      -0.0197788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            142970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.637
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.501
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.22a (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             5447
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 11026 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.054(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2118
_refine_ls_number_reflns         30777
_refine_ls_number_restraints     1198
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0572
_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^)+(0.1291P)^2^+3.7361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1757
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                26482
_reflns_number_total             30777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ob00519c2.cif
_cod_data_source_block           mpml1
_cod_depositor_comments          'Adding full bibliography for 7157414.cif.'
_cod_database_code               7157414
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Zn6Cl12C72H48N24
_shelx_estimated_absorpt_t_max   0.800
_shelx_estimated_absorpt_t_min   0.462
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     58.86
_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. Uiso/Uaniso restraints and constraints
C1G \\sim C2G \\sim C3G \\sim C4G \\sim C5G \\sim C6G \\sim C7G \\sim O8G \\sim
C9G \\sim C10G \\sim C11G \\sim C12G \\sim O13G \\sim O14G \\sim C15G: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1J \\sim C2J \\sim C3J \\sim C4J \\sim C5J \\sim C6J \\sim C7J \\sim O8J \\sim
C9J \\sim C10J \\sim C11J \\sim C12J \\sim O13J \\sim O14J \\sim C15J: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1K \\sim C2K \\sim C3K \\sim C4K \\sim C5K \\sim C6K \\sim C7K \\sim O8K \\sim
C9K \\sim C10K \\sim C11K \\sim C12K \\sim O13K \\sim O14K \\sim C15K: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1L \\sim C2L \\sim C3L \\sim C4L \\sim C5L \\sim C6L \\sim C7L \\sim O8L \\sim
C9L \\sim C10L \\sim C11L \\sim C12L \\sim O13L \\sim O14L \\sim C15L: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1M \\sim C2M \\sim C3M \\sim C4M \\sim C5M \\sim C6M \\sim C7M \\sim O8M \\sim
C9M \\sim C10M \\sim C11M \\sim C12M \\sim O13M \\sim O14M \\sim C15M: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1H \\sim C2H \\sim C3H \\sim C4H \\sim C5H \\sim C6H \\sim C7H \\sim O8H \\sim
C9H \\sim C10H \\sim C11H \\sim C12H \\sim O13H \\sim O14H \\sim C15H: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1I \\sim C2I \\sim C3I \\sim C4I \\sim C5I \\sim C6I \\sim C7I \\sim O8I \\sim
C9I \\sim C10I \\sim C11I \\sim C12I \\sim O13I \\sim O14I \\sim C15I: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
N221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
3. Same fragment restrains
{C1H, C2H, C3H, C4H, C5H, C6H, C7H, O8H, C9H, C10H, C11H, C12H, O13H, O14H,
C15H} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1K, C2K, C3K, C4K, C5K, C6K, C7K, O8K, C9K, C10K, C11K, C12K, O13K, O14K,
C15K}
{C1H, C2H, C3H, C4H, C5H, C6H, C7H, O8H, C9H, C10H, C11H, C12H, O13H, O14H,
C15H} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1J, C2J, C3J, C4J, C5J, C6J, C7J, O8J, C9J, C10J, C11J, C12J, O13J, O14J,
C15J}
{C1H, C2H, C3H, C4H, C5H, C6H, C7H, O8H, C9H, C10H, C11H, C12H, O13H, O14H,
C15H} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1I, C2I, C3I, C4I, C5I, C6I, C7I, O8I, C9I, C10I, C11I, C12I, O13I, O14I,
C15I}
{C1H, C2H, C3H, C4H, C5H, C6H, C7H, O8H, C9H, C10H, C11H, C12H, O13H, O14H,
C15H} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1M, C2M, C3M, C4M, C5M, C6M, C7M, O8M, C9M, C10M, C11M, C12M, O13M, O14M,
C15M}
{C1H, C2H, C3H, C4H, C5H, C6H, C7H, O8H, C9H, C10H, C11H, C12H, O13H, O14H,
C15H} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1L, C2L, C3L, C4L, C5L, C6L, C7L, O8L, C9L, C10L, C11L, C12L, O13L, O14L,
C15L}
4. Others
 Sof(Cl33)=Sof(Cl34)=Sof(Zn2A)=1-FVAR(1)
 Sof(Cl31)=Sof(Zn31)=Sof(Cl32)=FVAR(1)
 Sof(Cl53)=Sof(Cl54)=Sof(Zn4A)=1-FVAR(2)
 Sof(Cl51)=Sof(Zn51)=Sof(Cl52)=FVAR(2)
 Sof(Cl13)=Sof(Cl14)=Sof(Zn0A)=1-FVAR(3)
 Sof(Cl11)=Sof(Zn11)=Sof(Cl12)=FVAR(3)
 Sof(C1M)=Sof(H1M)=Sof(C2M)=Sof(H2MA)=Sof(H2MB)=Sof(C3M)=Sof(H3MA)=Sof(H3MB)=
 Sof(C4M)=Sof(H4MA)=Sof(H4MB)=Sof(C5M)=Sof(H5MA)=Sof(H5MB)=Sof(C6M)=Sof(H6MA)=
 Sof(H6MB)=Sof(C7M)=Sof(O8M)=Sof(C9M)=Sof(H9M)=Sof(C10M)=Sof(H10K)=Sof(H10L)=
 Sof(C11M)=Sof(H11M)=Sof(C12M)=Sof(H12M)=Sof(O13M)=Sof(H13M)=Sof(O14M)=
 Sof(C15M)=Sof(H15P)=Sof(H15Q)=Sof(H15R)=0.5*(1-FVAR(5))
 Sof(C1H)=Sof(H1H)=Sof(C2H)=Sof(H2HA)=Sof(H2HB)=Sof(C3H)=Sof(H3HA)=Sof(H3HB)=
 Sof(C4H)=Sof(H4HA)=Sof(H4HB)=Sof(C5H)=Sof(H5HA)=Sof(H5HB)=Sof(C6H)=Sof(H6HA)=
 Sof(H6HB)=Sof(C7H)=Sof(O8H)=Sof(C9H)=Sof(H9H)=Sof(C10H)=Sof(H10A)=Sof(H10B)=
 Sof(C11H)=Sof(H11H)=Sof(C12H)=Sof(H12H)=Sof(O13H)=Sof(H13H)=Sof(O14H)=
 Sof(C15H)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(4)
 Sof(C1J)=Sof(H1J)=Sof(C2J)=Sof(H2JA)=Sof(H2JB)=Sof(C3J)=Sof(H3JA)=Sof(H3JB)=
 Sof(C4J)=Sof(H4JA)=Sof(H4JB)=Sof(C5J)=Sof(H5JA)=Sof(H5JB)=Sof(C6J)=Sof(H6JA)=
 Sof(H6JB)=Sof(C7J)=Sof(O8J)=Sof(C9J)=Sof(H9J)=Sof(C10J)=Sof(H10G)=Sof(H10H)=
 Sof(C11J)=Sof(H11J)=Sof(C12J)=Sof(H12J)=Sof(O13J)=Sof(H13J)=Sof(O14J)=
 Sof(C15J)=Sof(H15J)=Sof(H15K)=Sof(H15L)=FVAR(5)
 Sof(C1G)=Sof(H1G)=Sof(C2G)=Sof(H2GA)=Sof(H2GB)=Sof(C3G)=Sof(H3GA)=Sof(H3GB)=
 Sof(C4G)=Sof(H4GA)=Sof(H4GB)=Sof(C5G)=Sof(H5GA)=Sof(H5GB)=Sof(C6G)=Sof(H6GA)=
 Sof(H6GB)=Sof(C7G)=Sof(O8G)=Sof(C9G)=Sof(H9G)=Sof(C10G)=Sof(H10C)=Sof(H10D)=
 Sof(C11G)=Sof(H11G)=Sof(C12G)=Sof(H12G)=Sof(O13G)=Sof(H13G)=Sof(O14G)=
 Sof(C15G)=Sof(H15D)=Sof(H15E)=Sof(H15F)=FVAR(6)
 Sof(Cl23)=Sof(Cl24)=Sof(Zn1A)=1-FVAR(7)
 Sof(Zn21)=Sof(Cl21)=Sof(Cl22)=FVAR(7)
 Sof(Cl43)=Sof(Cl44)=Sof(Zn3A)=1-FVAR(8)
 Sof(Zn41)=Sof(Cl41)=Sof(Cl42)=FVAR(8)
 Sof(C1K)=Sof(H1K)=Sof(C2K)=Sof(H2KA)=Sof(H2KB)=Sof(C3K)=Sof(H3KA)=Sof(H3KB)=
 Sof(C4K)=Sof(H4KA)=Sof(H4KB)=Sof(C5K)=Sof(H5KA)=Sof(H5KB)=Sof(C6K)=Sof(H6KA)=
 Sof(H6KB)=Sof(C7K)=Sof(O8K)=Sof(C9K)=Sof(H9K)=Sof(C10K)=Sof(H10E)=Sof(H10F)=
 Sof(C11K)=Sof(H11K)=Sof(C12K)=Sof(H12K)=Sof(O13K)=Sof(H13K)=Sof(O14K)=
 Sof(C15K)=Sof(H15G)=Sof(H15H)=Sof(H15I)=FVAR(9)
 Sof(C1L)=Sof(H1L)=Sof(C2L)=Sof(H2LA)=Sof(H2LB)=Sof(C3L)=Sof(H3LA)=Sof(H3LB)=
 Sof(C4L)=Sof(H4LA)=Sof(H4LB)=Sof(C5L)=Sof(H5LA)=Sof(H5LB)=Sof(C6L)=Sof(H6LA)=
 Sof(H6LB)=Sof(C7L)=Sof(O8L)=Sof(C9L)=Sof(H9L)=Sof(C10L)=Sof(H10M)=Sof(H10N)=
 Sof(C11L)=Sof(H11L)=Sof(C12L)=Sof(H12L)=Sof(O13L)=Sof(H13L)=Sof(O14L)=
 Sof(C15L)=Sof(H15S)=Sof(H15T)=Sof(H15U)=FVAR(10)
 Sof(C1I)=Sof(H1I)=Sof(C2I)=Sof(H2IA)=Sof(H2IB)=Sof(C3I)=Sof(H3IA)=Sof(H3IB)=
 Sof(C4I)=Sof(H4IA)=Sof(H4IB)=Sof(C5I)=Sof(H5IA)=Sof(H5IB)=Sof(C6I)=Sof(H6IA)=
 Sof(H6IB)=Sof(C7I)=Sof(O8I)=Sof(C9I)=Sof(H9I)=Sof(C10I)=Sof(H10I)=Sof(H10J)=
 Sof(C11I)=Sof(H11I)=Sof(C12I)=Sof(H12I)=Sof(O13I)=Sof(H13I)=Sof(O14I)=
 Sof(C15I)=Sof(H15M)=Sof(H15N)=Sof(H15O)=FVAR(11)
5.a Ternary CH refined with riding coordinates:
 C1H(H1H), C9H(H9H), C1G(H1G), C9G(H9G), C1K(H1K), C9K(H9K), C1J(H1J),
 C9J(H9J), C1I(H1I), C9I(H9I), C1M(H1M), C9M(H9M), C1L(H1L), C9L(H9L)
5.b Secondary CH2 refined with riding coordinates:
 C2H(H2HA,H2HB), C3H(H3HA,H3HB), C4H(H4HA,H4HB), C5H(H5HA,H5HB), C6H(H6HA,
 H6HB), C10H(H10A,H10B), C2G(H2GA,H2GB), C3G(H3GA,H3GB), C4G(H4GA,H4GB),
 C5G(H5GA,H5GB), C6G(H6GA,H6GB), C10G(H10C,H10D), C2K(H2KA,H2KB), C3K(H3KA,
 H3KB), C4K(H4KA,H4KB), C5K(H5KA,H5KB), C6K(H6KA,H6KB), C10K(H10E,H10F),
 C2J(H2JA,H2JB), C3J(H3JA,H3JB), C4J(H4JA,H4JB), C5J(H5JA,H5JB), C6J(H6JA,H6JB),
  C10J(H10G,H10H), C2I(H2IA,H2IB), C3I(H3IA,H3IB), C4I(H4IA,H4IB), C5I(H5IA,
 H5IB), C6I(H6IA,H6IB), C10I(H10I,H10J), C2M(H2MA,H2MB), C3M(H3MA,H3MB),
 C4M(H4MA,H4MB), C5M(H5MA,H5MB), C6M(H6MA,H6MB), C10M(H10K,H10L), C2L(H2LA,
 H2LB), C3L(H3LA,H3LB), C4L(H4LA,H4LB), C5L(H5LA,H5LB), C6L(H6LA,H6LB),
 C10L(H10M,H10N)
5.c Me refined with riding coordinates:
 C15H(H15A,H15B,H15C), C15G(H15D,H15E,H15F), C15K(H15G,H15H,H15I), C15J(H15J,
 H15K,H15L), C15I(H15M,H15N,H15O), C15M(H15P,H15Q,H15R), C15L(H15S,H15T,H15U)
5.d Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C106(H106), C112(H112), C113(H113),
 C115(H115), C116(H116), C122(H122), C123(H123), C125(H125), C126(H126),
 C202(H202), C203(H203), C205(H205), C206(H206), C212(H212), C213(H213),
 C215(H215), C216(H216), C222(H222), C223(H223), C225(H225), C226(H226),
 C302(H302), C303(H303), C305(H305), C306(H306), C312(H312), C313(H313),
 C315(H315), C316(H316), C322(H322), C323(H323), C325(H325), C326(H326),
 C402(H402), C403(H403), C405(H405), C406(H406), C412(H412), C413(H413),
 C415(H415), C416(H416), C422(H422), C423(H423), C425(H425), C426(H426),
 C11H(H11H), C12H(H12H), C11G(H11G), C12G(H12G), C11K(H11K), C12K(H12K),
 C11J(H11J), C12J(H12J), C11I(H11I), C12I(H12I), C11M(H11M), C12M(H12M),
 C11L(H11L), C12L(H12L)
5.e Tetrahedral OH refined with riding coordinates:
 O13H(H13H), O13G(H13G), O13K(H13K), O13J(H13J), O13I(H13I), O13M(H13M),
 O13L(H13L)
;
_shelx_res_checksum              32639
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.725