# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DKS29
_database_code_depnum_ccdc_archive 'CCDC 1946291'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Sahu'
;NCIM CSIR NATIONAL CHEMICAL LABORATORY PUNE
India
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Nigericin
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C40H68O11
_chemical_formula_sum            'C40 H66 O11'
_chemical_formula_weight         722.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.4690(8)
_cell_length_b                   8.4950(5)
_cell_length_c                   16.6496(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.033(2)
_cell_angle_gamma                90
_cell_volume                     1993.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            White
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109997
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         30.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11702
_reflns_number_gt                10305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+0.5841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4236 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11702
_refine_ls_number_parameters     473
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.82463(11) 0.6939(2) 0.60460(10) 0.0248(3) Uani 1 1 d . . . . .
H1 H 0.8332 0.6816 0.6558 0.037 Uiso 1 1 calc R U . . .
O2 O 0.85902(10) 0.41970(18) 0.48393(9) 0.0173(3) Uani 1 1 d . . . . .
O3 O 0.62145(11) 0.30138(19) 0.58887(9) 0.0190(3) Uani 1 1 d . . . . .
O4 O 0.64978(10) 0.44761(17) 0.71047(9) 0.0166(3) Uani 1 1 d . . . . .
O5 O 0.51979(11) 0.52476(18) 0.81710(10) 0.0183(3) Uani 1 1 d . . . . .
O6 O 0.31914(11) 0.6284(2) 0.90443(10) 0.0262(4) Uani 1 1 d . . . . .
O7 O 0.98129(11) 0.6520(2) 0.63057(11) 0.0276(4) Uani 1 1 d . . . . .
O8 O 0.06507(10) 0.58429(19) 0.85798(10) 0.0193(3) Uani 1 1 d . . . . .
O9 O -0.01803(11) 0.7904(2) 0.78105(10) 0.0225(3) Uani 1 1 d . . . . .
H9 H -0.0153 0.7478 0.7361 0.034 Uiso 1 1 calc R U . . .
O10 O -0.17900(11) 0.6122(2) 0.75861(11) 0.0240(3) Uani 1 1 d . . . . .
H10 H -0.2217 0.5432 0.7500 0.036 Uiso 1 1 calc R U . . .
O11 O 0.82232(12) 0.2248(2) 0.75403(11) 0.0266(4) Uani 1 1 d . . . . .
C1 C 0.90636(15) 0.6750(3) 0.58220(14) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.89603(15) 0.6882(3) 0.49032(14) 0.0193(4) Uani 1 1 d . . . . .
H2 H 0.9588 0.6639 0.4776 0.023 Uiso 1 1 calc R U . . .
C3 C 0.82414(15) 0.5666(2) 0.44660(13) 0.0169(4) Uani 1 1 d . . . . .
H3 H 0.7615 0.5892 0.4601 0.020 Uiso 1 1 calc R U . . .
C4 C 0.79915(15) 0.2861(3) 0.45571(14) 0.0188(4) Uani 1 1 d . . . . .
H4 H 0.8346 0.1901 0.4803 0.023 Uiso 1 1 calc R U . . .
C5 C 0.70629(16) 0.2896(3) 0.48489(14) 0.0198(4) Uani 1 1 d . . . . .
H5A H 0.6719 0.3874 0.4643 0.024 Uiso 1 1 calc R U . . .
H5B H 0.6666 0.1999 0.4595 0.024 Uiso 1 1 calc R U . . .
C6 C 0.71667(15) 0.2818(3) 0.57764(13) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.7579 0.3697 0.6051 0.022 Uiso 1 1 calc R U . . .
C7 C 0.61083(15) 0.3054(3) 0.67159(13) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.57882(14) 0.5746(3) 0.69442(13) 0.0168(4) Uani 1 1 d . . . . .
C9 C 0.57114(15) 0.6353(3) 0.77883(13) 0.0171(4) Uani 1 1 d . . . . .
H9A H 0.6366 0.6463 0.8141 0.020 Uiso 1 1 calc R U . . .
C10 C 0.47280(15) 0.6063(3) 0.87349(13) 0.0177(4) Uani 1 1 d . . . . .
C11 C 0.36596(15) 0.5813(3) 0.84093(13) 0.0179(4) Uani 1 1 d . . . . .
H11 H 0.3453 0.6568 0.7942 0.021 Uiso 1 1 calc R U . . .
C12 C 0.22821(15) 0.5528(3) 0.89169(14) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.2271 0.4827 0.9397 0.025 Uiso 1 1 calc R U . . .
C13 C 0.14998(14) 0.6755(3) 0.88415(13) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.1551 0.7516 0.8395 0.023 Uiso 1 1 calc R U . . .
C14 C 0.14780(16) 0.7672(3) 0.96282(14) 0.0225(4) Uani 1 1 d . . . . .
H14 H 0.1519 0.6898 1.0087 0.027 Uiso 1 1 calc R U . . .
C15 C 0.05321(17) 0.8555(3) 0.95195(16) 0.0249(5) Uani 1 1 d . . . . .
H15A H 0.0483 0.8999 1.0058 0.030 Uiso 1 1 calc R U . . .
H15B H 0.0528 0.9444 0.9135 0.030 Uiso 1 1 calc R U . . .
C16 C -0.03326(17) 0.7521(3) 0.91916(15) 0.0247(5) Uani 1 1 d . . . . .
H16 H -0.0334 0.6670 0.9606 0.030 Uiso 1 1 calc R U . . .
C17 C -0.12588(19) 0.8441(4) 0.91013(19) 0.0361(6) Uani 1 1 d . . . . .
H17A H -0.1299 0.8876 0.9638 0.054 Uiso 1 1 calc R U . . .
H17B H -0.1798 0.7736 0.8902 0.054 Uiso 1 1 calc R U . . .
H17C H -0.1274 0.9302 0.8707 0.054 Uiso 1 1 calc R U . . .
C18 C 0.81034(16) 0.5620(3) 0.35255(14) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.7774 0.6613 0.3298 0.025 Uiso 1 1 calc R U . . .
C19 C 0.74446(17) 0.4233(3) 0.31932(14) 0.0227(4) Uani 1 1 d . . . . .
H19A H 0.6803 0.4441 0.3286 0.027 Uiso 1 1 calc R U . . .
H19B H 0.7391 0.4127 0.2592 0.027 Uiso 1 1 calc R U . . .
C20 C 0.78303(17) 0.2706(3) 0.36240(14) 0.0214(4) Uani 1 1 d . . . . .
H20A H 0.7375 0.1842 0.3431 0.026 Uiso 1 1 calc R U . . .
H20B H 0.8437 0.2435 0.3477 0.026 Uiso 1 1 calc R U . . .
C21 C 0.50397(15) 0.3204(3) 0.66542(14) 0.0195(4) Uani 1 1 d . . . . .
H21 H 0.4912 0.2995 0.7210 0.023 Uiso 1 1 calc R U . . .
C22 C 0.44192(18) 0.2113(4) 0.60338(17) 0.0315(6) Uani 1 1 d . . . . .
H22A H 0.3754 0.2246 0.6061 0.047 Uiso 1 1 calc R U . . .
H22B H 0.4612 0.1019 0.6163 0.047 Uiso 1 1 calc R U . . .
H22C H 0.4491 0.2371 0.5478 0.047 Uiso 1 1 calc R U . . .
C23 C 0.48812(15) 0.4954(3) 0.64613(14) 0.0204(4) Uani 1 1 d . . . . .
H23A H 0.4319 0.5346 0.6646 0.025 Uiso 1 1 calc R U . . .
H23B H 0.4791 0.5153 0.5863 0.025 Uiso 1 1 calc R U . . .
C24 C 0.51879(16) 0.7901(3) 0.78057(14) 0.0211(4) Uani 1 1 d . . . . .
H24A H 0.4605 0.7952 0.7361 0.025 Uiso 1 1 calc R U . . .
H24B H 0.5597 0.8815 0.7760 0.025 Uiso 1 1 calc R U . . .
C25 C 0.49579(16) 0.7815(3) 0.86529(14) 0.0216(4) Uani 1 1 d . . . . .
H25A H 0.4406 0.8486 0.8680 0.026 Uiso 1 1 calc R U . . .
H25B H 0.5508 0.8142 0.9091 0.026 Uiso 1 1 calc R U . . .
C26 C 0.51147(17) 0.5449(3) 0.96039(14) 0.0243(5) Uani 1 1 d . . . . .
H26A H 0.5009 0.4311 0.9617 0.036 Uiso 1 1 calc R U . . .
H26B H 0.4789 0.5973 0.9986 0.036 Uiso 1 1 calc R U . . .
H26C H 0.5796 0.5667 0.9769 0.036 Uiso 1 1 calc R U . . .
C27 C 0.32351(15) 0.4203(3) 0.81050(14) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.3279 0.4039 0.7520 0.025 Uiso 1 1 calc R U . . .
C28 C 0.36420(18) 0.2777(3) 0.86202(17) 0.0278(5) Uani 1 1 d . . . . .
H28A H 0.3592 0.2936 0.9192 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4310 0.2644 0.8603 0.042 Uiso 1 1 calc R U . . .
H28C H 0.3285 0.1833 0.8397 0.042 Uiso 1 1 calc R U . . .
C29 C 0.21952(16) 0.4515(3) 0.81380(15) 0.0224(4) Uani 1 1 d . . . . .
H29A H 0.1856 0.5089 0.7641 0.027 Uiso 1 1 calc R U . . .
H29B H 0.1857 0.3518 0.8185 0.027 Uiso 1 1 calc R U . . .
C30 C -0.02080(15) 0.6735(3) 0.84005(14) 0.0197(4) Uani 1 1 d . . . . .
C31 C -0.09274(15) 0.5450(3) 0.80438(15) 0.0227(4) Uani 1 1 d . . . . .
H31A H -0.0655 0.4754 0.7680 0.027 Uiso 1 1 calc R U . . .
H31B H -0.1061 0.4801 0.8498 0.027 Uiso 1 1 calc R U . . .
C32 C 0.23053(18) 0.8824(3) 0.98723(17) 0.0298(5) Uani 1 1 d . . . . .
H32A H 0.2904 0.8238 0.9996 0.045 Uiso 1 1 calc R U . . .
H32B H 0.2239 0.9418 1.0361 0.045 Uiso 1 1 calc R U . . .
H32C H 0.2303 0.9554 0.9416 0.045 Uiso 1 1 calc R U . . .
C33 C 0.61389(15) 0.7033(3) 0.64560(15) 0.0210(4) Uani 1 1 d . . . . .
H33A H 0.6694 0.7546 0.6803 0.031 Uiso 1 1 calc R U . . .
H33B H 0.5635 0.7812 0.6278 0.031 Uiso 1 1 calc R U . . .
H33C H 0.6314 0.6573 0.5971 0.031 Uiso 1 1 calc R U . . .
C34 C 0.65697(16) 0.1618(3) 0.72121(14) 0.0204(4) Uani 1 1 d . . . . .
H34 H 0.6150 0.0703 0.7001 0.025 Uiso 1 1 calc R U . . .
C35 C 0.65862(18) 0.1729(3) 0.81308(15) 0.0256(5) Uani 1 1 d . . . . .
H35A H 0.6878 0.0778 0.8411 0.038 Uiso 1 1 calc R U . . .
H35B H 0.5936 0.1827 0.8205 0.038 Uiso 1 1 calc R U . . .
H35C H 0.6955 0.2653 0.8366 0.038 Uiso 1 1 calc R U . . .
C36 C 0.75422(17) 0.1199(3) 0.70691(15) 0.0235(5) Uani 1 1 d . . . . .
H36 H 0.7702 0.0104 0.7274 0.028 Uiso 1 1 calc R U . . .
C37 C 0.7544(2) 0.1250(3) 0.61543(16) 0.0271(5) Uani 1 1 d . . . . .
H37A H 0.8198 0.1091 0.6083 0.033 Uiso 1 1 calc R U . . .
H37B H 0.7145 0.0385 0.5865 0.033 Uiso 1 1 calc R U . . .
C38 C 0.9162(2) 0.1755(4) 0.7585(3) 0.0545(10) Uani 1 1 d . . . . .
H38A H 0.9185 0.0603 0.7569 0.082 Uiso 1 1 calc R U . . .
H38B H 0.9571 0.2133 0.8100 0.082 Uiso 1 1 calc R U . . .
H38C H 0.9385 0.2186 0.7116 0.082 Uiso 1 1 calc R U . . .
C39 C 0.90388(18) 0.5531(3) 0.32490(16) 0.0282(5) Uani 1 1 d . . . . .
H39A H 0.9391 0.6516 0.3390 0.042 Uiso 1 1 calc R U . . .
H39B H 0.8909 0.5370 0.2651 0.042 Uiso 1 1 calc R U . . .
H39C H 0.9417 0.4651 0.3528 0.042 Uiso 1 1 calc R U . . .
C40 C 0.86848(19) 0.8570(3) 0.46182(17) 0.0268(5) Uani 1 1 d . . . . .
H40A H 0.8056 0.8813 0.4712 0.040 Uiso 1 1 calc R U . . .
H40B H 0.8672 0.8667 0.4029 0.040 Uiso 1 1 calc R U . . .
H40C H 0.9151 0.9307 0.4931 0.040 Uiso 1 1 calc R U . . .


_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
O1 C1 1.327(3) . ?
O1 H1 0.8400 . ?
O2 C3 1.434(3) . ?
O2 C4 1.441(3) . ?
O3 C7 1.420(3) . ?
O3 C6 1.441(3) . ?
O4 C7 1.425(3) . ?
O4 C8 1.471(3) . ?
O5 C9 1.433(3) . ?
O5 C10 1.453(3) . ?
O6 C11 1.435(3) . ?
O6 C12 1.436(3) . ?
O7 C1 1.212(3) . ?
O8 C30 1.428(3) . ?
O8 C13 1.435(3) . ?
O9 C30 1.404(3) . ?
O9 H9 0.8400 . ?
O10 C31 1.427(3) . ?
O10 H10 0.8400 . ?
O11 C38 1.408(3) . ?
O11 C36 1.426(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.529(3) . ?
C2 C40 1.534(3) . ?
C2 H2 1.0000 . ?
C3 C18 1.534(3) . ?
C3 H3 1.0000 . ?
C4 C20 1.524(3) . ?
C4 C5 1.528(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C37 1.521(3) . ?
C6 H6 1.0000 . ?
C7 C21 1.532(3) . ?
C7 C34 1.539(3) . ?
C8 C33 1.517(3) . ?
C8 C9 1.525(3) . ?
C8 C23 1.531(3) . ?
C9 C24 1.521(3) . ?
C9 H9A 1.0000 . ?
C10 C26 1.521(3) . ?
C10 C11 1.533(3) . ?
C10 C25 1.537(3) . ?
C11 C27 1.538(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.523(3) . ?
C12 C29 1.538(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.530(3) . ?
C13 H13 1.0000 . ?
C14 C32 1.528(3) . ?
C14 C15 1.535(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.525(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C30 1.523(3) . ?
C16 C17 1.529(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C39 1.527(3) . ?
C18 C19 1.538(3) . ?
C18 H18 1.0000 . ?
C19 C20 1.526(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(3) . ?
C21 C23 1.528(3) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.522(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.524(3) . ?
C27 C29 1.541(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.532(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.521(3) . ?
C34 C35 1.527(3) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.524(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C1 O1 H1 109.5 . . ?
C3 O2 C4 114.67(16) . . ?
C7 O3 C6 116.38(16) . . ?
C7 O4 C8 110.51(15) . . ?
C9 O5 C10 109.88(16) . . ?
C11 O6 C12 109.61(16) . . ?
C30 O8 C13 114.96(17) . . ?
C30 O9 H9 109.5 . . ?
C31 O10 H10 109.5 . . ?
C38 O11 C36 112.4(2) . . ?
O7 C1 O1 123.6(2) . . ?
O7 C1 C2 123.7(2) . . ?
O1 C1 C2 112.67(18) . . ?
C1 C2 C3 109.51(17) . . ?
C1 C2 C40 110.05(19) . . ?
C3 C2 C40 112.50(18) . . ?
C1 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C40 C2 H2 108.2 . . ?
O2 C3 C2 104.27(16) . . ?
O2 C3 C18 111.85(17) . . ?
C2 C3 C18 114.93(18) . . ?
O2 C3 H3 108.5 . . ?
C2 C3 H3 108.5 . . ?
C18 C3 H3 108.5 . . ?
O2 C4 C20 110.05(17) . . ?
O2 C4 C5 112.82(17) . . ?
C20 C4 C5 112.47(18) . . ?
O2 C4 H4 107.0 . . ?
C20 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C6 C5 C4 115.46(18) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
O3 C6 C5 104.40(17) . . ?
O3 C6 C37 108.18(18) . . ?
C5 C6 C37 113.75(19) . . ?
O3 C6 H6 110.1 . . ?
C5 C6 H6 110.1 . . ?
C37 C6 H6 110.1 . . ?
O3 C7 O4 110.05(17) . . ?
O3 C7 C21 105.39(17) . . ?
O4 C7 C21 104.47(17) . . ?
O3 C7 C34 111.88(18) . . ?
O4 C7 C34 110.41(17) . . ?
C21 C7 C34 114.27(18) . . ?
O4 C8 C33 108.77(16) . . ?
O4 C8 C9 105.87(16) . . ?
C33 C8 C9 110.66(18) . . ?
O4 C8 C23 104.71(17) . . ?
C33 C8 C23 112.70(18) . . ?
C9 C8 C23 113.61(17) . . ?
O5 C9 C24 104.34(16) . . ?
O5 C9 C8 109.95(17) . . ?
C24 C9 C8 116.75(18) . . ?
O5 C9 H9A 108.5 . . ?
C24 C9 H9A 108.5 . . ?
C8 C9 H9A 108.5 . . ?
O5 C10 C26 109.01(18) . . ?
O5 C10 C11 106.68(16) . . ?
C26 C10 C11 114.47(18) . . ?
O5 C10 C25 105.19(17) . . ?
C26 C10 C25 112.07(19) . . ?
C11 C10 C25 108.88(18) . . ?
O6 C11 C10 107.86(16) . . ?
O6 C11 C27 105.70(17) . . ?
C10 C11 C27 122.37(18) . . ?
O6 C11 H11 106.7 . . ?
C10 C11 H11 106.7 . . ?
C27 C11 H11 106.7 . . ?
O6 C12 C13 110.19(19) . . ?
O6 C12 C29 105.83(17) . . ?
C13 C12 C29 113.30(18) . . ?
O6 C12 H12 109.1 . . ?
C13 C12 H12 109.1 . . ?
C29 C12 H12 109.1 . . ?
O8 C13 C12 103.00(18) . . ?
O8 C13 C14 110.70(17) . . ?
C12 C13 C14 115.86(18) . . ?
O8 C13 H13 109.0 . . ?
C12 C13 H13 109.0 . . ?
C14 C13 H13 109.0 . . ?
C32 C14 C13 112.8(2) . . ?
C32 C14 C15 110.0(2) . . ?
C13 C14 C15 109.73(18) . . ?
C32 C14 H14 108.0 . . ?
C13 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C16 C15 C14 113.5(2) . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C30 C16 C15 108.33(19) . . ?
C30 C16 C17 114.3(2) . . ?
C15 C16 C17 111.8(2) . . ?
C30 C16 H16 107.4 . . ?
C15 C16 H16 107.4 . . ?
C17 C16 H16 107.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C39 C18 C3 112.89(19) . . ?
C39 C18 C19 111.93(19) . . ?
C3 C18 C19 108.33(18) . . ?
C39 C18 H18 107.8 . . ?
C3 C18 H18 107.8 . . ?
C19 C18 H18 107.8 . . ?
C20 C19 C18 110.54(18) . . ?
C20 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C4 C20 C19 111.21(18) . . ?
C4 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C4 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C23 114.4(2) . . ?
C22 C21 C7 115.29(19) . . ?
C23 C21 C7 101.32(17) . . ?
C22 C21 H21 108.5 . . ?
C23 C21 H21 108.5 . . ?
C7 C21 H21 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 C8 104.28(18) . . ?
C21 C23 H23A 110.9 . . ?
C8 C23 H23A 110.9 . . ?
C21 C23 H23B 110.9 . . ?
C8 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C9 C24 C25 100.95(18) . . ?
C9 C24 H24A 111.6 . . ?
C25 C24 H24A 111.6 . . ?
C9 C24 H24B 111.6 . . ?
C25 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C24 C25 C10 103.04(18) . . ?
C24 C25 H25A 111.2 . . ?
C10 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C10 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C11 116.54(19) . . ?
C28 C27 C29 111.9(2) . . ?
C11 C27 C29 98.96(18) . . ?
C28 C27 H27 109.6 . . ?
C11 C27 H27 109.6 . . ?
C29 C27 H27 109.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C12 C29 C27 103.39(18) . . ?
C12 C29 H29A 111.1 . . ?
C27 C29 H29A 111.1 . . ?
C12 C29 H29B 111.1 . . ?
C27 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
O9 C30 O8 111.15(17) . . ?
O9 C30 C16 108.79(19) . . ?
O8 C30 C16 108.60(17) . . ?
O9 C30 C31 110.90(18) . . ?
O8 C30 C31 100.73(18) . . ?
C16 C30 C31 116.42(19) . . ?
O10 C31 C30 110.98(19) . . ?
O10 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
O10 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C14 C32 H32A 109.5 . . ?
C14 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C14 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C33 H33A 109.5 . . ?
C8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 111.41(19) . . ?
C36 C34 C7 113.97(18) . . ?
C35 C34 C7 113.31(19) . . ?
C36 C34 H34 105.8 . . ?
C35 C34 H34 105.8 . . ?
C7 C34 H34 105.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 C34 108.43(18) . . ?
O11 C36 C37 112.1(2) . . ?
C34 C36 C37 111.1(2) . . ?
O11 C36 H36 108.4 . . ?
C34 C36 H36 108.4 . . ?
C37 C36 H36 108.4 . . ?
C6 C37 C36 110.91(19) . . ?
C6 C37 H37A 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C6 C37 H37B 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
O11 C38 H38A 109.5 . . ?
O11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C18 C39 H39A 109.5 . . ?
C18 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C18 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C2 C40 H40A 109.5 . . ?
C2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 C3 123.5(2) . . . . ?
O1 C1 C2 C3 -57.5(2) . . . . ?
O7 C1 C2 C40 -112.3(3) . . . . ?
O1 C1 C2 C40 66.6(2) . . . . ?
C4 O2 C3 C2 176.56(16) . . . . ?
C4 O2 C3 C18 -58.7(2) . . . . ?
C1 C2 C3 O2 -54.4(2) . . . . ?
C40 C2 C3 O2 -177.12(18) . . . . ?
C1 C2 C3 C18 -177.21(18) . . . . ?
C40 C2 C3 C18 60.1(2) . . . . ?
C3 O2 C4 C20 56.8(2) . . . . ?
C3 O2 C4 C5 -69.8(2) . . . . ?
O2 C4 C5 C6 -63.0(3) . . . . ?
C20 C4 C5 C6 171.81(19) . . . . ?
C7 O3 C6 C5 -177.43(17) . . . . ?
C7 O3 C6 C37 61.1(2) . . . . ?
C4 C5 C6 O3 174.92(18) . . . . ?
C4 C5 C6 C37 -67.4(3) . . . . ?
C6 O3 C7 O4 70.1(2) . . . . ?
C6 O3 C7 C21 -177.83(17) . . . . ?
C6 O3 C7 C34 -53.1(2) . . . . ?
C8 O4 C7 O3 86.4(2) . . . . ?
C8 O4 C7 C21 -26.3(2) . . . . ?
C8 O4 C7 C34 -149.58(17) . . . . ?
C7 O4 C8 C33 -116.87(19) . . . . ?
C7 O4 C8 C9 124.18(17) . . . . ?
C7 O4 C8 C23 3.8(2) . . . . ?
C10 O5 C9 C24 -26.4(2) . . . . ?
C10 O5 C9 C8 -152.33(16) . . . . ?
O4 C8 C9 O5 -74.36(19) . . . . ?
C33 C8 C9 O5 167.95(17) . . . . ?
C23 C8 C9 O5 40.0(2) . . . . ?
O4 C8 C9 C24 167.08(17) . . . . ?
C33 C8 C9 C24 49.4(2) . . . . ?
C23 C8 C9 C24 -78.6(2) . . . . ?
C9 O5 C10 C26 -118.23(19) . . . . ?
C9 O5 C10 C11 117.68(18) . . . . ?
C9 O5 C10 C25 2.1(2) . . . . ?
C12 O6 C11 C10 -157.47(18) . . . . ?
C12 O6 C11 C27 -25.0(2) . . . . ?
O5 C10 C11 O6 166.92(17) . . . . ?
C26 C10 C11 O6 46.3(3) . . . . ?
C25 C10 C11 O6 -80.0(2) . . . . ?
O5 C10 C11 C27 44.2(3) . . . . ?
C26 C10 C11 C27 -76.5(3) . . . . ?
C25 C10 C11 C27 157.22(19) . . . . ?
C11 O6 C12 C13 -122.85(19) . . . . ?
C11 O6 C12 C29 0.0(2) . . . . ?
C30 O8 C13 C12 -175.63(17) . . . . ?
C30 O8 C13 C14 59.9(2) . . . . ?
O6 C12 C13 O8 170.51(17) . . . . ?
C29 C12 C13 O8 52.2(2) . . . . ?
O6 C12 C13 C14 -68.5(2) . . . . ?
C29 C12 C13 C14 173.2(2) . . . . ?
O8 C13 C14 C32 -172.64(19) . . . . ?
C12 C13 C14 C32 70.6(3) . . . . ?
O8 C13 C14 C15 -49.6(2) . . . . ?
C12 C13 C14 C15 -166.3(2) . . . . ?
C32 C14 C15 C16 174.2(2) . . . . ?
C13 C14 C15 C16 49.5(3) . . . . ?
C14 C15 C16 C30 -53.8(3) . . . . ?
C14 C15 C16 C17 179.4(2) . . . . ?
O2 C3 C18 C39 -69.0(2) . . . . ?
C2 C3 C18 C39 49.6(3) . . . . ?
O2 C3 C18 C19 55.5(2) . . . . ?
C2 C3 C18 C19 174.15(18) . . . . ?
C39 C18 C19 C20 70.8(2) . . . . ?
C3 C18 C19 C20 -54.4(2) . . . . ?
O2 C4 C20 C19 -54.3(2) . . . . ?
C5 C4 C20 C19 72.4(2) . . . . ?
C18 C19 C20 C4 55.1(2) . . . . ?
O3 C7 C21 C22 45.6(3) . . . . ?
O4 C7 C21 C22 161.6(2) . . . . ?
C34 C7 C21 C22 -77.7(3) . . . . ?
O3 C7 C21 C23 -78.5(2) . . . . ?
O4 C7 C21 C23 37.5(2) . . . . ?
C34 C7 C21 C23 158.26(18) . . . . ?
C22 C21 C23 C8 -159.52(19) . . . . ?
C7 C21 C23 C8 -34.8(2) . . . . ?
O4 C8 C23 C21 20.2(2) . . . . ?
C33 C8 C23 C21 138.24(19) . . . . ?
C9 C8 C23 C21 -94.9(2) . . . . ?
O5 C9 C24 C25 39.5(2) . . . . ?
C8 C9 C24 C25 161.03(18) . . . . ?
C9 C24 C25 C10 -37.5(2) . . . . ?
O5 C10 C25 C24 22.8(2) . . . . ?
C26 C10 C25 C24 141.11(19) . . . . ?
C11 C10 C25 C24 -91.2(2) . . . . ?
O6 C11 C27 C28 -81.5(2) . . . . ?
C10 C11 C27 C28 42.3(3) . . . . ?
O6 C11 C27 C29 38.6(2) . . . . ?
C10 C11 C27 C29 162.34(19) . . . . ?
O6 C12 C29 C27 24.7(2) . . . . ?
C13 C12 C29 C27 145.55(19) . . . . ?
C28 C27 C29 C12 85.9(2) . . . . ?
C11 C27 C29 C12 -37.5(2) . . . . ?
C13 O8 C30 O9 55.5(2) . . . . ?
C13 O8 C30 C16 -64.2(2) . . . . ?
C13 O8 C30 C31 173.01(17) . . . . ?
C15 C16 C30 O9 -62.9(2) . . . . ?
C17 C16 C30 O9 62.4(3) . . . . ?
C15 C16 C30 O8 58.2(2) . . . . ?
C17 C16 C30 O8 -176.5(2) . . . . ?
C15 C16 C30 C31 170.90(19) . . . . ?
C17 C16 C30 C31 -63.8(3) . . . . ?
O9 C30 C31 O10 -44.2(3) . . . . ?
O8 C30 C31 O10 -161.96(18) . . . . ?
C16 C30 C31 O10 80.9(2) . . . . ?
O3 C7 C34 C36 43.5(2) . . . . ?
O4 C7 C34 C36 -79.4(2) . . . . ?
C21 C7 C34 C36 163.16(19) . . . . ?
O3 C7 C34 C35 172.30(18) . . . . ?
O4 C7 C34 C35 49.4(2) . . . . ?
C21 C7 C34 C35 -68.0(2) . . . . ?
C38 O11 C36 C34 167.6(2) . . . . ?
C38 O11 C36 C37 -69.4(3) . . . . ?
C35 C34 C36 O11 -50.8(2) . . . . ?
C7 C34 C36 O11 78.9(2) . . . . ?
C35 C34 C36 C37 -174.38(19) . . . . ?
C7 C34 C36 C37 -44.6(3) . . . . ?
O3 C6 C37 C36 -59.2(2) . . . . ?
C5 C6 C37 C36 -174.68(19) . . . . ?
O11 C36 C37 C6 -68.7(3) . . . . ?
C34 C36 C37 C6 52.8(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C38 H38A O9 0.98 2.47 3.404(4) 159.5 1_645
C33 H33A O10 0.98 2.59 3.252(3) 125.4 1_655
C21 H21 O5 1.00 2.47 3.030(3) 115.1 .
C20 H20B O7 0.99 2.60 3.532(3) 157.9 2_746
O10 H10 O4 0.84 2.00 2.800(2) 158.9 1_455
O9 H9 O7 0.84 1.93 2.765(2) 175.9 1_455
O1 H1 O10 0.84 1.86 2.668(2) 162.3 1_655
O1 H1 O10 0.84 1.86 2.668(2) 162.3 1_655
C20 H20B O7 0.99 2.60 3.532(3) 157.9 2_746
C21 H21 O5 1.00 2.47 3.030(3) 115.1 .
C33 H33A O10 0.98 2.59 3.252(3) 125.4 1_655
C38 H38A O9 0.98 2.47 3.404(4) 159.5 1_645
O1 H1 O10 0.84 1.86 2.668(2) 162.3 1_655
O9 H9 O7 0.84 1.93 2.765(2) 175.9 1_455
O10 H10 O4 0.84 2.00 2.800(2) 158.9 1_455
C20 H20B O7 0.99 2.60 3.532(3) 157.9 2_746
C21 H21 O5 1.00 2.47 3.030(3) 115.1 .
C33 H33A O10 0.98 2.59 3.252(3) 125.4 1_655
C38 H38A O9 0.98 2.47 3.404(4) 159.5 1_645

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM:METHANOL'
_chemical_compound_source        'Streptomyces sp. DASNCL29'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_DASNCC29
_database_code_depnum_ccdc_archive 'CCDC 1946293'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Sahu'
;NCIM CSIR NATIONAL CHEMICAL LABORATORY PUNE
India
;
_audit_update_record             
;
2019-08-09 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        NIGERICIN
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C40H68O11
_chemical_formula_sum            'C40 H68 O11'
_chemical_formula_weight         737.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.0282(3)
_cell_length_b                   14.4640(4)
_cell_length_c                   24.0974(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4192.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89823
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10077
_reflns_number_gt                9777
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+0.5108P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4237 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10077
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O004 O 0.47451(14) 0.63050(11) 0.22133(6) 0.0292(3) Uani 1 1 d . . . . .
O1 O 0.70574(14) 0.64942(14) 0.29209(7) 0.0365(4) Uani 1 1 d . . . . .
O2 O 0.57597(12) 0.67111(10) 0.41592(6) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.23214(12) 0.64527(10) 0.36781(6) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.24570(12) 0.60075(10) 0.27463(6) 0.0233(3) Uani 1 1 d . . . . .
O5 O 0.30963(12) 0.46225(10) 0.19374(6) 0.0239(3) Uani 1 1 d . . . . .
O6 O 0.40341(12) 0.58304(10) 0.11546(6) 0.0254(3) Uani 1 1 d . . . . .
O7 O 0.56026(13) 0.55571(12) 0.30540(6) 0.0303(3) Uani 1 1 d . . . . .
H7 H 0.5331 0.5849 0.2785 0.045 Uiso 1 1 calc R U . . .
O8 O 0.86177(17) 0.58509(16) 0.21140(9) 0.0456(4) Uani 1 1 d . . . . .
H8 H 0.8311 0.6084 0.2394 0.068 Uiso 1 1 calc R U . . .
O9 O 0.70396(13) 0.71758(10) 0.18082(6) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.6753 0.6936 0.2092 0.037 Uiso 1 1 calc R U . . .
O10 O 0.63449(12) 0.61015(9) 0.11694(6) 0.0243(3) Uani 1 1 d . . . . .
O11 O 0.35856(16) 0.77737(11) 0.26137(7) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.65399(17) 0.59449(15) 0.32043(9) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.69442(17) 0.56111(16) 0.37641(9) 0.0285(4) Uani 1 1 d . . . . .
H2 H 0.7605 0.5990 0.3872 0.034 Uiso 1 1 calc R U . . .
C3 C 0.60439(17) 0.57515(15) 0.42020(8) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.5380 0.5371 0.4101 0.029 Uiso 1 1 calc R U . . .
C4 C 0.48699(18) 0.70074(15) 0.45126(9) 0.0272(4) Uani 1 1 d . . . . .
H4 H 0.4831 0.7696 0.4484 0.033 Uiso 1 1 calc R U . . .
C5 C 0.37396(16) 0.66322(15) 0.43284(8) 0.0245(4) Uani 1 1 d . . . . .
H5A H 0.3748 0.5951 0.4370 0.029 Uiso 1 1 calc R U . . .
H5B H 0.3164 0.6877 0.4583 0.029 Uiso 1 1 calc R U . . .
C6 C 0.33994(16) 0.68620(13) 0.37354(8) 0.0229(4) Uani 1 1 d . . . . .
H6 H 0.3929 0.6568 0.3468 0.028 Uiso 1 1 calc R U . . .
C7 C 0.18301(17) 0.65121(15) 0.31399(9) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.22174(16) 0.50249(14) 0.28100(9) 0.0244(4) Uani 1 1 d . . . . .
C9 C 0.20638(17) 0.45947(16) 0.22365(9) 0.0290(4) Uani 1 1 d . . . . .
H9A H 0.1854 0.3931 0.2289 0.035 Uiso 1 1 calc R U . . .
C10 C 0.28386(17) 0.45286(13) 0.13534(8) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.38750(17) 0.48611(13) 0.10529(8) 0.0226(4) Uani 1 1 d . . . . .
H11 H 0.4524 0.4528 0.1218 0.027 Uiso 1 1 calc R U . . .
C12 C 0.46319(18) 0.62460(14) 0.06957(9) 0.0258(4) Uani 1 1 d . . . . .
H12 H 0.4127 0.6691 0.0503 0.031 Uiso 1 1 calc R U . . .
C13 C 0.56375(18) 0.67698(13) 0.09089(8) 0.0240(4) Uani 1 1 d . . . . .
H13 H 0.5386 0.7224 0.1195 0.029 Uiso 1 1 calc R U . . .
C14 C 0.62541(19) 0.72944(15) 0.04477(9) 0.0292(4) Uani 1 1 d . . . . .
H14 H 0.6404 0.6856 0.0136 0.035 Uiso 1 1 calc R U . . .
C15 C 0.73685(19) 0.76514(15) 0.06693(8) 0.0279(4) Uani 1 1 d . . . . .
H15A H 0.7814 0.7887 0.0354 0.033 Uiso 1 1 calc R U . . .
H15B H 0.7226 0.8176 0.0923 0.033 Uiso 1 1 calc R U . . .
C16 C 0.80466(18) 0.69194(15) 0.09778(8) 0.0265(4) Uani 1 1 d . . . . .
H16 H 0.8251 0.6425 0.0706 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9125(2) 0.73322(18) 0.12078(10) 0.0359(5) Uani 1 1 d . . . . .
H17A H 0.9534 0.7638 0.0908 0.054 Uiso 1 1 calc R U . . .
H17B H 0.9585 0.6838 0.1365 0.054 Uiso 1 1 calc R U . . .
H17C H 0.8948 0.7784 0.1498 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7517(2) 0.5957(2) 0.49538(11) 0.0436(6) Uani 1 1 d . . . . .
H18A H 0.8112 0.5710 0.4719 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7684 0.5824 0.5344 0.065 Uiso 1 1 calc R U . . .
H18C H 0.7463 0.6627 0.4901 0.065 Uiso 1 1 calc R U . . .
C19 C 0.6407(2) 0.55030(18) 0.47944(9) 0.0336(5) Uani 1 1 d . . . . .
H19 H 0.6506 0.4817 0.4814 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7310(2) 0.4603(2) 0.37206(12) 0.0436(6) Uani 1 1 d . . . . .
H20A H 0.6661 0.4212 0.3648 0.065 Uiso 1 1 calc R U . . .
H20B H 0.7660 0.4412 0.4070 0.065 Uiso 1 1 calc R U . . .
H20C H 0.7845 0.4537 0.3416 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1204(2) 0.5038(2) 0.18534(11) 0.0442(6) Uani 1 1 d . . . . .
H21A H 0.0529 0.4648 0.1828 0.053 Uiso 1 1 calc R U . . .
H21B H 0.0990 0.5658 0.1991 0.053 Uiso 1 1 calc R U . . .
C22 C 0.17770(18) 0.51087(15) 0.12917(10) 0.0292(4) Uani 1 1 d . . . . .
H22A H 0.1960 0.5760 0.1204 0.035 Uiso 1 1 calc R U . . .
H22B H 0.1297 0.4858 0.0994 0.035 Uiso 1 1 calc R U . . .
C23 C 0.39588(19) 0.47573(14) 0.04188(8) 0.0264(4) Uani 1 1 d . . . . .
H23 H 0.4203 0.4117 0.0321 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2910(2) 0.50089(17) 0.00969(10) 0.0342(5) Uani 1 1 d . . . . .
H24A H 0.2685 0.5641 0.0191 0.051 Uiso 1 1 calc R U . . .
H24B H 0.2311 0.4579 0.0195 0.051 Uiso 1 1 calc R U . . .
H24C H 0.3059 0.4968 -0.0302 0.051 Uiso 1 1 calc R U . . .
C25 C 0.4891(2) 0.54448(16) 0.02994(9) 0.0307(4) Uani 1 1 d . . . . .
H25A H 0.4873 0.5652 -0.0092 0.037 Uiso 1 1 calc R U . . .
H25B H 0.5628 0.5172 0.0380 0.037 Uiso 1 1 calc R U . . .
C26 C 0.73116(17) 0.64817(13) 0.14264(8) 0.0227(4) Uani 1 1 d . . . . .
C27 C 0.7816(2) 0.56381(15) 0.17204(10) 0.0323(5) Uani 1 1 d . . . . .
H27A H 0.7210 0.5289 0.1904 0.039 Uiso 1 1 calc R U . . .
H27B H 0.8152 0.5228 0.1438 0.039 Uiso 1 1 calc R U . . .
C28 C 0.5560(3) 0.80985(19) 0.02251(12) 0.0437(6) Uani 1 1 d . . . . .
H28A H 0.4891 0.7857 0.0044 0.065 Uiso 1 1 calc R U . . .
H28B H 0.5999 0.8451 -0.0044 0.065 Uiso 1 1 calc R U . . .
H28C H 0.5344 0.8503 0.0533 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2638(3) 0.35024(15) 0.12204(10) 0.0379(5) Uani 1 1 d . . . . .
H29A H 0.3312 0.3147 0.1304 0.057 Uiso 1 1 calc R U . . .
H29B H 0.2455 0.3435 0.0826 0.057 Uiso 1 1 calc R U . . .
H29C H 0.2020 0.3271 0.1446 0.057 Uiso 1 1 calc R U . . .
C30 C 0.11204(18) 0.49799(18) 0.31457(10) 0.0334(5) Uani 1 1 d . . . . .
H30A H 0.0562 0.4594 0.2952 0.040 Uiso 1 1 calc R U . . .
H30B H 0.1252 0.4719 0.3520 0.040 Uiso 1 1 calc R U . . .
C31 C 0.07277(18) 0.59816(19) 0.31854(10) 0.0352(5) Uani 1 1 d . . . . .
H31 H 0.0267 0.6125 0.2851 0.042 Uiso 1 1 calc R U . . .
C32 C 0.0039(2) 0.6186(2) 0.37034(13) 0.0493(7) Uani 1 1 d . . . . .
H32A H -0.0606 0.5772 0.3714 0.074 Uiso 1 1 calc R U . . .
H32B H -0.0215 0.6829 0.3694 0.074 Uiso 1 1 calc R U . . .
H32C H 0.0496 0.6086 0.4035 0.074 Uiso 1 1 calc R U . . .
C33 C 0.31690(17) 0.45573(13) 0.31131(8) 0.0240(4) Uani 1 1 d . . . . .
H33A H 0.3861 0.4651 0.2906 0.036 Uiso 1 1 calc R U . . .
H33B H 0.3017 0.3894 0.3145 0.036 Uiso 1 1 calc R U . . .
H33C H 0.3244 0.4825 0.3485 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1741(2) 0.75261(17) 0.29601(11) 0.0369(5) Uani 1 1 d . . . . .
H34 H 0.1193 0.7819 0.3218 0.044 Uiso 1 1 calc R U . . .
C35 C 0.2826(2) 0.80529(15) 0.30390(10) 0.0367(5) Uani 1 1 d . . . . .
H35 H 0.2673 0.8729 0.2995 0.044 Uiso 1 1 calc R U . . .
C36 C 0.3307(3) 0.78893(15) 0.36154(10) 0.0370(5) Uani 1 1 d . . . . .
H36A H 0.4052 0.8177 0.3640 0.044 Uiso 1 1 calc R U . . .
H36B H 0.2823 0.8184 0.3897 0.044 Uiso 1 1 calc R U . . .
C37 C 0.4522(3) 0.83666(18) 0.25522(13) 0.0486(7) Uani 1 1 d . . . . .
H37A H 0.4269 0.9009 0.2522 0.073 Uiso 1 1 calc R U . . .
H37B H 0.4933 0.8196 0.2216 0.073 Uiso 1 1 calc R U . . .
H37C H 0.5009 0.8303 0.2876 0.073 Uiso 1 1 calc R U . . .
C38 C 0.1266(3) 0.7653(2) 0.23747(13) 0.0517(7) Uani 1 1 d . . . . .
H38A H 0.1269 0.8311 0.2278 0.078 Uiso 1 1 calc R U . . .
H38B H 0.0501 0.7419 0.2364 0.078 Uiso 1 1 calc R U . . .
H38C H 0.1723 0.7310 0.2108 0.078 Uiso 1 1 calc R U . . .
C39 C 0.5137(2) 0.67758(19) 0.51203(9) 0.0376(5) Uani 1 1 d . . . . .
H39A H 0.5754 0.7175 0.5250 0.045 Uiso 1 1 calc R U . . .
H39B H 0.4478 0.6908 0.5353 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5464(2) 0.5770(2) 0.51897(9) 0.0389(5) Uani 1 1 d . . . . .
H40A H 0.4810 0.5373 0.5116 0.047 Uiso 1 1 calc R U . . .
H40B H 0.5703 0.5661 0.5577 0.047 Uiso 1 1 calc R U . . .
H2O H 0.415(4) 0.655(3) 0.2360(17) 0.062(11) Uiso 1 1 d . . . . .
H1O H 0.450(4) 0.599(3) 0.1881(19) 0.075(12) 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
O004 H2O 0.87(4) . ?
O004 H1O 0.97(5) . ?
O1 C1 1.219(3) . ?
O2 C3 1.433(3) . ?
O2 C4 1.433(2) . ?
O3 C7 1.428(2) . ?
O3 C6 1.432(2) . ?
O4 C7 1.414(2) . ?
O4 C8 1.458(2) . ?
O5 C9 1.437(3) . ?
O5 C10 1.447(2) . ?
O6 C11 1.436(2) . ?
O6 C12 1.450(3) . ?
O7 C1 1.310(2) . ?
O7 H7 0.8400 . ?
O8 C27 1.387(3) . ?
O8 H8 0.8400 . ?
O9 C26 1.401(2) . ?
O9 H9 0.8400 . ?
O10 C26 1.428(2) . ?
O10 C13 1.433(2) . ?
O11 C37 1.423(3) . ?
O11 C35 1.431(3) . ?
C1 C2 1.513(3) . ?
C2 C3 1.526(3) . ?
C2 C20 1.527(3) . ?
C2 H2 1.0000 . ?
C3 C19 1.536(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.530(3) . ?
C4 C39 1.536(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C36 1.518(3) . ?
C6 H6 1.0000 . ?
C7 C34 1.533(3) . ?
C7 C31 1.536(3) . ?
C8 C33 1.517(3) . ?
C8 C9 1.527(3) . ?
C8 C30 1.549(3) . ?
C9 C21 1.527(3) . ?
C9 H9A 1.0000 . ?
C10 C11 1.520(3) . ?
C10 C29 1.538(3) . ?
C10 C22 1.535(3) . ?
C11 C23 1.539(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.517(3) . ?
C12 C25 1.534(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.536(3) . ?
C13 H13 1.0000 . ?
C14 C28 1.529(3) . ?
C14 C15 1.532(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.532(3) . ?
C16 C26 1.533(3) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.536(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C40 1.531(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.522(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(3) . ?
C23 C25 1.526(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.536(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.527(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.527(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.524(4) . ?
C34 C38 1.533(4) . ?
C34 H34 1.0000 . ?
C35 C36 1.523(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.516(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
H2O O004 H1O 106(4) . . ?
C3 O2 C4 115.15(15) . . ?
C7 O3 C6 115.94(16) . . ?
C7 O4 C8 109.09(16) . . ?
C9 O5 C10 107.47(15) . . ?
C11 O6 C12 109.92(15) . . ?
C1 O7 H7 109.5 . . ?
C27 O8 H8 109.5 . . ?
C26 O9 H9 109.5 . . ?
C26 O10 C13 114.45(14) . . ?
C37 O11 C35 114.2(2) . . ?
O1 C1 O7 124.3(2) . . ?
O1 C1 C2 122.92(19) . . ?
O7 C1 C2 112.72(19) . . ?
C1 C2 C3 110.25(17) . . ?
C1 C2 C20 109.65(19) . . ?
C3 C2 C20 112.3(2) . . ?
C1 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C20 C2 H2 108.2 . . ?
O2 C3 C2 104.38(16) . . ?
O2 C3 C19 111.20(17) . . ?
C2 C3 C19 114.19(18) . . ?
O2 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
C19 C3 H3 109.0 . . ?
O2 C4 C5 112.66(15) . . ?
O2 C4 C39 110.17(19) . . ?
C5 C4 C39 112.65(18) . . ?
O2 C4 H4 107.0 . . ?
C5 C4 H4 107.0 . . ?
C39 C4 H4 107.0 . . ?
C6 C5 C4 115.69(16) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
O3 C6 C36 108.67(18) . . ?
O3 C6 C5 104.09(15) . . ?
C36 C6 C5 114.32(17) . . ?
O3 C6 H6 109.9 . . ?
C36 C6 H6 109.9 . . ?
C5 C6 H6 109.9 . . ?
O4 C7 O3 110.93(16) . . ?
O4 C7 C34 109.98(18) . . ?
O3 C7 C34 110.08(18) . . ?
O4 C7 C31 104.50(17) . . ?
O3 C7 C31 105.21(18) . . ?
C34 C7 C31 115.95(19) . . ?
O4 C8 C33 109.63(15) . . ?
O4 C8 C9 109.02(17) . . ?
C33 C8 C9 110.20(17) . . ?
O4 C8 C30 105.33(17) . . ?
C33 C8 C30 111.87(18) . . ?
C9 C8 C30 110.64(16) . . ?
O5 C9 C8 109.77(16) . . ?
O5 C9 C21 105.67(19) . . ?
C8 C9 C21 117.26(19) . . ?
O5 C9 H9A 107.9 . . ?
C8 C9 H9A 107.9 . . ?
C21 C9 H9A 107.9 . . ?
O5 C10 C11 104.95(15) . . ?
O5 C10 C29 109.07(17) . . ?
C11 C10 C29 109.56(17) . . ?
O5 C10 C22 102.76(16) . . ?
C11 C10 C22 117.60(17) . . ?
C29 C10 C22 112.15(19) . . ?
O6 C11 C10 109.68(15) . . ?
O6 C11 C23 104.84(16) . . ?
C10 C11 C23 119.74(17) . . ?
O6 C11 H11 107.3 . . ?
C10 C11 H11 107.3 . . ?
C23 C11 H11 107.3 . . ?
O6 C12 C13 110.15(16) . . ?
O6 C12 C25 105.22(16) . . ?
C13 C12 C25 115.23(18) . . ?
O6 C12 H12 108.7 . . ?
C13 C12 H12 108.7 . . ?
C25 C12 H12 108.7 . . ?
O10 C13 C12 106.56(15) . . ?
O10 C13 C14 111.31(17) . . ?
C12 C13 C14 112.75(17) . . ?
O10 C13 H13 108.7 . . ?
C12 C13 H13 108.7 . . ?
C14 C13 H13 108.7 . . ?
C28 C14 C15 110.10(19) . . ?
C28 C14 C13 111.5(2) . . ?
C15 C14 C13 109.67(17) . . ?
C28 C14 H14 108.5 . . ?
C15 C14 H14 108.5 . . ?
C13 C14 H14 108.5 . . ?
C16 C15 C14 113.74(18) . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 110.96(18) . . ?
C15 C16 C26 108.72(17) . . ?
C17 C16 C26 113.21(17) . . ?
C15 C16 H16 107.9 . . ?
C17 C16 H16 107.9 . . ?
C26 C16 H16 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 C19 C18 112.4(2) . . ?
C40 C19 C3 107.95(19) . . ?
C18 C19 C3 112.3(2) . . ?
C40 C19 H19 108.0 . . ?
C18 C19 H19 108.0 . . ?
C3 C19 H19 108.0 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C9 105.04(19) . . ?
C22 C21 H21A 110.7 . . ?
C9 C21 H21A 110.7 . . ?
C22 C21 H21B 110.7 . . ?
C9 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C21 C22 C10 104.69(18) . . ?
C21 C22 H22A 110.8 . . ?
C10 C22 H22A 110.8 . . ?
C21 C22 H22B 110.8 . . ?
C10 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 C25 110.88(18) . . ?
C24 C23 C11 115.31(18) . . ?
C25 C23 C11 99.89(16) . . ?
C24 C23 H23 110.1 . . ?
C25 C23 H23 110.1 . . ?
C11 C23 H23 110.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C12 103.05(17) . . ?
C23 C25 H25A 111.2 . . ?
C12 C25 H25A 111.2 . . ?
C23 C25 H25B 111.2 . . ?
C12 C25 H25B 111.2 . . ?
H25A C25 H25B 109.1 . . ?
O9 C26 O10 111.77(16) . . ?
O9 C26 C16 107.57(16) . . ?
O10 C26 C16 108.83(16) . . ?
O9 C26 C27 111.01(16) . . ?
O10 C26 C27 102.46(16) . . ?
C16 C26 C27 115.19(17) . . ?
O8 C27 C26 114.44(19) . . ?
O8 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
O8 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C14 C28 H28A 109.5 . . ?
C14 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C14 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C8 104.85(18) . . ?
C31 C30 H30A 110.8 . . ?
C8 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C8 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C30 C31 C32 113.7(2) . . ?
C30 C31 C7 101.69(17) . . ?
C32 C31 C7 115.5(2) . . ?
C30 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C7 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C33 H33A 109.5 . . ?
C8 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C8 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C7 112.52(19) . . ?
C35 C34 C38 112.0(2) . . ?
C7 C34 C38 113.6(2) . . ?
C35 C34 H34 106.0 . . ?
C7 C34 H34 106.0 . . ?
C38 C34 H34 106.0 . . ?
O11 C35 C34 108.45(19) . . ?
O11 C35 C36 111.5(2) . . ?
C34 C35 C36 111.2(2) . . ?
O11 C35 H35 108.5 . . ?
C34 C35 H35 108.5 . . ?
C36 C35 H35 108.5 . . ?
C6 C36 C35 110.70(18) . . ?
C6 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C6 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O11 C37 H37A 109.5 . . ?
O11 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O11 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C4 111.62(18) . . ?
C40 C39 H39A 109.3 . . ?
C4 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C4 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C19 111.4(2) . . ?
C39 C40 H40A 109.3 . . ?
C19 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C19 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 127.1(2) . . . . ?
O7 C1 C2 C3 -55.0(2) . . . . ?
O1 C1 C2 C20 -108.8(3) . . . . ?
O7 C1 C2 C20 69.1(2) . . . . ?
C4 O2 C3 C2 176.52(16) . . . . ?
C4 O2 C3 C19 -59.9(2) . . . . ?
C1 C2 C3 O2 -53.9(2) . . . . ?
C20 C2 C3 O2 -176.45(18) . . . . ?
C1 C2 C3 C19 -175.50(18) . . . . ?
C20 C2 C3 C19 61.9(2) . . . . ?
C3 O2 C4 C5 -70.8(2) . . . . ?
C3 O2 C4 C39 55.9(2) . . . . ?
O2 C4 C5 C6 -56.5(2) . . . . ?
C39 C4 C5 C6 178.07(18) . . . . ?
C7 O3 C6 C36 61.8(2) . . . . ?
C7 O3 C6 C5 -175.96(16) . . . . ?
C4 C5 C6 O3 -178.79(16) . . . . ?
C4 C5 C6 C36 -60.4(2) . . . . ?
C8 O4 C7 O3 77.6(2) . . . . ?
C8 O4 C7 C34 -160.37(18) . . . . ?
C8 O4 C7 C31 -35.3(2) . . . . ?
C6 O3 C7 O4 64.5(2) . . . . ?
C6 O3 C7 C34 -57.4(2) . . . . ?
C6 O3 C7 C31 176.98(16) . . . . ?
C7 O4 C8 C33 -102.97(18) . . . . ?
C7 O4 C8 C9 136.31(17) . . . . ?
C7 O4 C8 C30 17.6(2) . . . . ?
C10 O5 C9 C8 -159.84(16) . . . . ?
C10 O5 C9 C21 -32.5(2) . . . . ?
O4 C8 C9 O5 66.0(2) . . . . ?
C33 C8 C9 O5 -54.3(2) . . . . ?
C30 C8 C9 O5 -178.57(18) . . . . ?
O4 C8 C9 C21 -54.5(3) . . . . ?
C33 C8 C9 C21 -174.9(2) . . . . ?
C30 C8 C9 C21 60.9(3) . . . . ?
C9 O5 C10 C11 162.65(16) . . . . ?
C9 O5 C10 C29 -80.0(2) . . . . ?
C9 O5 C10 C22 39.13(19) . . . . ?
C12 O6 C11 C10 -152.73(16) . . . . ?
C12 O6 C11 C23 -23.0(2) . . . . ?
O5 C10 C11 O6 -65.79(18) . . . . ?
C29 C10 C11 O6 177.22(17) . . . . ?
C22 C10 C11 O6 47.6(2) . . . . ?
O5 C10 C11 C23 173.04(16) . . . . ?
C29 C10 C11 C23 56.1(2) . . . . ?
C22 C10 C11 C23 -73.5(2) . . . . ?
C11 O6 C12 C13 -127.26(17) . . . . ?
C11 O6 C12 C25 -2.5(2) . . . . ?
C26 O10 C13 C12 -176.39(15) . . . . ?
C26 O10 C13 C14 60.3(2) . . . . ?
O6 C12 C13 O10 62.35(19) . . . . ?
C25 C12 C13 O10 -56.5(2) . . . . ?
O6 C12 C13 C14 -175.25(17) . . . . ?
C25 C12 C13 C14 65.9(2) . . . . ?
O10 C13 C14 C28 -171.90(18) . . . . ?
C12 C13 C14 C28 68.4(2) . . . . ?
O10 C13 C14 C15 -49.7(2) . . . . ?
C12 C13 C14 C15 -169.41(17) . . . . ?
C28 C14 C15 C16 171.5(2) . . . . ?
C13 C14 C15 C16 48.5(2) . . . . ?
C14 C15 C16 C17 -177.70(18) . . . . ?
C14 C15 C16 C26 -52.6(2) . . . . ?
O2 C3 C19 C40 56.7(2) . . . . ?
C2 C3 C19 C40 174.45(19) . . . . ?
O2 C3 C19 C18 -67.8(2) . . . . ?
C2 C3 C19 C18 50.0(3) . . . . ?
O5 C9 C21 C22 12.0(3) . . . . ?
C8 C9 C21 C22 134.7(2) . . . . ?
C9 C21 C22 C10 11.1(3) . . . . ?
O5 C10 C22 C21 -30.0(2) . . . . ?
C11 C10 C22 C21 -144.60(19) . . . . ?
C29 C10 C22 C21 87.0(2) . . . . ?
O6 C11 C23 C24 -80.4(2) . . . . ?
C10 C11 C23 C24 43.1(3) . . . . ?
O6 C11 C23 C25 38.44(19) . . . . ?
C10 C11 C23 C25 161.99(17) . . . . ?
C24 C23 C25 C12 82.9(2) . . . . ?
C11 C23 C25 C12 -39.1(2) . . . . ?
O6 C12 C25 C23 27.0(2) . . . . ?
C13 C12 C25 C23 148.49(18) . . . . ?
C13 O10 C26 O9 54.7(2) . . . . ?
C13 O10 C26 C16 -63.92(19) . . . . ?
C13 O10 C26 C27 173.67(16) . . . . ?
C15 C16 C26 O9 -63.8(2) . . . . ?
C17 C16 C26 O9 60.0(2) . . . . ?
C15 C16 C26 O10 57.5(2) . . . . ?
C17 C16 C26 O10 -178.74(17) . . . . ?
C15 C16 C26 C27 171.81(17) . . . . ?
C17 C16 C26 C27 -64.4(2) . . . . ?
O9 C26 C27 O8 -45.6(3) . . . . ?
O10 C26 C27 O8 -165.10(18) . . . . ?
C16 C26 C27 O8 76.9(2) . . . . ?
O4 C8 C30 C31 7.2(2) . . . . ?
C33 C8 C30 C31 126.28(19) . . . . ?
C9 C8 C30 C31 -110.4(2) . . . . ?
C8 C30 C31 C32 -151.52(19) . . . . ?
C8 C30 C31 C7 -26.7(2) . . . . ?
O4 C7 C31 C30 38.0(2) . . . . ?
O3 C7 C31 C30 -78.9(2) . . . . ?
C34 C7 C31 C30 159.2(2) . . . . ?
O4 C7 C31 C32 161.6(2) . . . . ?
O3 C7 C31 C32 44.7(3) . . . . ?
C34 C7 C31 C32 -77.2(3) . . . . ?
O4 C7 C34 C35 -73.5(2) . . . . ?
O3 C7 C34 C35 49.0(2) . . . . ?
C31 C7 C34 C35 168.22(19) . . . . ?
O4 C7 C34 C38 55.0(3) . . . . ?
O3 C7 C34 C38 177.6(2) . . . . ?
C31 C7 C34 C38 -63.2(3) . . . . ?
C37 O11 C35 C34 165.2(2) . . . . ?
C37 O11 C35 C36 -72.0(2) . . . . ?
C7 C34 C35 O11 74.5(2) . . . . ?
C38 C34 C35 O11 -54.9(2) . . . . ?
C7 C34 C35 C36 -48.4(3) . . . . ?
C38 C34 C35 C36 -177.9(2) . . . . ?
O3 C6 C36 C35 -57.1(3) . . . . ?
C5 C6 C36 C35 -172.91(19) . . . . ?
O11 C35 C36 C6 -68.7(3) . . . . ?
C34 C35 C36 C6 52.5(3) . . . . ?
O2 C4 C39 C40 -51.6(2) . . . . ?
C5 C4 C39 C40 75.1(2) . . . . ?
C4 C39 C40 C19 53.3(3) . . . . ?
C18 C19 C40 C39 69.8(3) . . . . ?
C3 C19 C40 C39 -54.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O004 H1O O6 0.97(5) 1.85(5) 2.777(2) 159(4) .
O004 H1O O5 0.97(5) 2.61(5) 3.209(2) 121(3) .
O004 H2O O11 0.87(4) 2.00(4) 2.718(2) 139(4) .
O004 H2O O4 0.87(4) 2.37(4) 3.067(2) 137(4) .
C37 H37A O7 0.98 2.64 3.492(3) 145.6 3_655
C33 H33C O3 0.98 2.64 3.226(2) 118.3 .
C33 H33B O9 0.98 2.49 3.459(2) 170.6 3_645
C33 H33A O7 0.98 2.50 3.268(2) 135.3 .
C29 H29A O2 0.98 2.61 3.356(3) 133.1 3_645
O9 H9 O1 0.84 2.13 2.857(2) 144.7 .
O9 H9 O004 0.84 2.60 3.187(2) 128.2 .
O8 H8 O1 0.84 2.06 2.858(3) 158.9 .
O7 H7 O004 0.84 1.68 2.518(2) 173.0 .
O004 H1O O6 0.97(5) 1.85(5) 2.777(2) 159(4) .
O004 H2O O11 0.87(4) 2.00(4) 2.718(2) 139(4) .
O004 H2O O4 0.87(4) 2.37(4) 3.067(2) 137(4) .
C37 H37A O7 0.98 2.64 3.492(3) 145.6 3_655
C33 H33C O3 0.98 2.64 3.226(2) 118.3 .
C33 H33B O9 0.98 2.49 3.459(2) 170.6 3_645
C33 H33A O7 0.98 2.50 3.268(2) 135.3 .
C29 H29A O2 0.98 2.61 3.356(3) 133.1 3_645
O9 H9 O1 0.84 2.13 2.857(2) 144.7 .
O9 H9 O004 0.84 2.60 3.187(2) 128.2 .
O8 H8 O1 0.84 2.06 2.858(3) 158.9 .
O7 H7 O004 0.84 1.68 2.518(2) 173.0 .
C37 H37A O7 0.98 2.64 3.492(3) 145.6 3_655
C33 H33C O3 0.98 2.64 3.226(2) 118.3 .
C33 H33B O9 0.98 2.49 3.459(2) 170.6 3_645
C33 H33A O7 0.98 2.50 3.268(2) 135.3 .
C29 H29A O2 0.98 2.61 3.356(3) 133.1 3_645
O9 H9 O1 0.84 2.13 2.857(2) 144.7 .
O9 H9 O004 0.84 2.60 3.187(2) 128.2 .
O8 H8 O1 0.84 2.06 2.858(3) 158.9 .
O7 H7 O004 0.84 1.68 2.518(2) 173.0 .
C37 H37A O7 0.98 2.64 3.492(3) 145.6 3_655
C33 H33C O3 0.98 2.64 3.226(2) 118.3 .
C33 H33B O9 0.98 2.49 3.459(2) 170.6 3_645
C33 H33A O7 0.98 2.50 3.268(2) 135.3 .
C29 H29A O2 0.98 2.61 3.356(3) 133.1 3_645
O7 H7 O004 0.84 1.68 2.518(2) 173.0 .
O8 H8 O1 0.84 2.06 2.858(3) 158.9 .
O9 H9 O004 0.84 2.60 3.187(2) 128.2 .
O9 H9 O1 0.84 2.13 2.857(2) 144.7 .
C29 H29A O2 0.98 2.61 3.356(3) 133.1 3_645
C33 H33A O7 0.98 2.50 3.268(2) 135.3 .
C33 H33B O9 0.98 2.49 3.459(2) 170.6 3_645
C33 H33C O3 0.98 2.64 3.226(2) 118.3 .
C37 H37A O7 0.98 2.64 3.492(3) 145.6 3_655
O004 H2O O4 0.87(4) 2.37(4) 3.067(2) 137(4) .
O004 H2O O11 0.87(4) 2.00(4) 2.718(2) 139(4) .
O004 H1O O6 0.97(5) 1.85(5) 2.777(2) 159(4) .

_refine_diff_density_max         1.174
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: HEXANE'
_chemical_compound_source        'Streptomyces sp DASNCL29'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
