# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_023rb78_0m
_database_code_depnum_ccdc_archive 'CCDC 2168576'
loop_
_audit_author_name
_audit_author_address
'Merce Font-Bardia'
;University of Barcelona
Spain
;
_audit_update_record             
;
2022-04-25 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'Bosentan / succinic acid Cocrystal'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H29 N5 O6 S, C4 H6 O4'
_chemical_formula_sum            'C31 H35 N5 O10 S'
_chemical_formula_weight         669.70

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   5.9031(14)
_cell_length_b                   14.188(4)
_cell_length_c                   20.665(5)
_cell_angle_alpha                70.166(10)
_cell_angle_beta                 89.202(10)
_cell_angle_gamma                83.142(11)
_cell_volume                     1615.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    3938
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      22.58

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.165
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5283
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30072
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.096
_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_full        25.217
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5813
_reflns_number_gt                3399
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0576P)²+2.7097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5813
_refine_ls_number_parameters     436
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.1829
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.024
_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 0.4720(5) 0.3208(2) 0.09119(14) 0.0420(7) Uani 1 1 d . U . . .
S1 S 0.37294(17) 0.24264(8) 0.14531(6) 0.0347(3) Uani 1 1 d . U . . .
C1 C 0.6287(6) 0.2745(3) 0.2337(2) 0.0295(9) Uani 1 1 d . . . . .
N1 N 0.4599(5) 0.2308(2) 0.21967(17) 0.0366(8) Uani 1 1 d . . . . .
H1N H 0.391710 0.192812 0.253935 0.044 Uiso 1 1 calc R U . . .
O3 O 0.6593(5) 0.1612(2) 0.35023(14) 0.0424(7) Uani 1 1 d . . . . .
C3 C 0.9004(7) 0.2905(3) 0.3129(2) 0.0335(10) Uani 1 1 d . . . . .
N3 N 0.9843(5) 0.3685(2) 0.26440(17) 0.0332(8) Uani 1 1 d . . . . .
O2 O 0.1280(4) 0.2499(2) 0.14401(17) 0.0493(8) Uani 1 1 d . . . . .
C2 C 0.7331(7) 0.2411(3) 0.2994(2) 0.0325(9) Uani 1 1 d . . . . .
N2 N 0.7159(5) 0.3551(2) 0.18622(16) 0.0291(7) Uani 1 1 d . . . . .
O4 O 0.9849(5) 0.2601(2) 0.37717(14) 0.0502(8) Uani 1 1 d . . . . .
C4 C 0.8897(6) 0.3965(3) 0.2031(2) 0.0284(9) Uani 1 1 d . . . . .
N4 N 0.8460(6) 0.5126(2) 0.08875(17) 0.0370(8) Uani 1 1 d . . . . .
O6 O 0.3965(6) 0.0273(3) 0.41179(18) 0.0677(10) Uani 1 1 d . . . . .
C6 C 0.9294(8) 0.5815(3) 0.0352(2) 0.0450(11) Uani 1 1 d . . . . .
H6 H 0.841387 0.609949 -0.005305 0.054 Uiso 1 1 calc R U . . .
O5 O 1.0491(7) 0.3575(3) 0.4773(3) 0.0918(15) Uani 1 1 d . . . . .
H5O H 1.098(8) 0.411(5) 0.464(4) 0.138 Uiso 1 1 calc R U . . .
N5 N 1.1771(5) 0.5041(3) 0.15476(17) 0.0377(8) Uani 1 1 d . . . . .
C5 C 0.9765(6) 0.4773(3) 0.1454(2) 0.0291(9) Uani 1 1 d . . . . .
O7 O 0.7194(9) 0.3854(4) 0.7252(3) 0.128(2) Uani 1 1 d . . . . .
C7 C 1.1392(8) 0.6113(3) 0.0379(2) 0.0481(12) Uani 1 1 d . . . . .
H7 H 1.198752 0.656947 -0.000251 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7093(7) 0.0674(3) 0.3425(2) 0.0375(10) Uani 1 1 d . . . . .
O9 O 0.7254(7) 0.4760(3) 0.5597(2) 0.0877(13) Uani 1 1 d . . . . .
C8 C 1.2577(8) 0.5709(3) 0.0992(3) 0.0491(12) Uani 1 1 d . . . . .
H8 H 1.400496 0.590549 0.102646 0.059 Uiso 1 1 calc R U . . .
O8 O 0.5420(5) 0.5256(2) 0.73185(18) 0.0559(9) Uani 1 1 d . . . . .
H8O H 0.651(9) 0.518(2) 0.760(3) 0.084 Uiso 1 1 calc R U . . .
C10 C 0.8898(8) 0.0436(3) 0.3065(2) 0.0544(13) Uani 1 1 d . . . . .
H10 H 0.983558 0.092160 0.283835 0.065 Uiso 1 1 calc R U . . .
O10 O 0.6972(7) 0.3255(3) 0.5546(2) 0.0800(12) Uani 1 1 d . . . . .
H10O H 0.828(12) 0.341(2) 0.525(3) 0.120 Uiso 1 1 calc R U . . .
C11 C 0.9324(10) -0.0524(4) 0.3037(3) 0.0712(16) Uani 1 1 d . . . . .
H11 H 1.055219 -0.069065 0.279359 0.085 Uiso 1 1 calc R U . . .
C12 C 0.7937(11) -0.1232(4) 0.3369(3) 0.0745(17) Uani 1 1 d . . . . .
H12 H 0.822770 -0.187945 0.334842 0.089 Uiso 1 1 calc R U . . .
C13 C 0.6133(10) -0.1004(4) 0.3731(3) 0.0613(14) Uani 1 1 d . . . . .
H13 H 0.520090 -0.149463 0.395225 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2706(10) -0.0475(5) 0.4569(3) 0.089(2) Uani 1 1 d . . . . .
H15A H 0.189653 -0.077525 0.430438 0.134 Uiso 1 1 calc R U . . .
H15B H 0.163626 -0.016527 0.481287 0.134 Uiso 1 1 calc R U . . .
H15C H 0.373890 -0.098704 0.489174 0.134 Uiso 1 1 calc R U . . .
C14 C 0.5684(8) -0.0048(4) 0.3769(2) 0.0454(11) Uani 1 1 d . . . . .
C16 C 1.1949(8) 0.2948(4) 0.3899(2) 0.0551(13) Uani 1 1 d . . . . .
H16A H 1.198774 0.364532 0.360913 0.066 Uiso 1 1 calc R U . . .
H16B H 1.324978 0.254076 0.379684 0.066 Uiso 1 1 calc R U . . .
C19 C 0.3516(9) 0.0487(4) 0.1567(3) 0.0696(17) Uani 1 1 d . . . . .
H19 H 0.209354 0.056102 0.175516 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4760(6) 0.1270(3) 0.13628(19) 0.0290(9) Uani 1 1 d . . . . .
C17 C 1.2032(9) 0.2858(4) 0.4627(2) 0.0560(13) Uani 1 1 d . . . . .
H17A H 1.170099 0.218884 0.490580 0.067 Uiso 1 1 calc R U . . .
H17B H 1.356328 0.293103 0.475065 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4350(9) -0.0424(4) 0.1496(3) 0.0757(18) Uani 1 1 d . . . . .
H20 H 0.347906 -0.095804 0.165063 0.091 Uiso 1 1 calc R U . . .
C21 C 0.6371(7) -0.0572(3) 0.1212(2) 0.0423(11) Uani 1 1 d . . . . .
C22 C 0.7645(9) 0.0219(4) 0.1039(3) 0.0732(17) Uani 1 1 d . . . . .
H22 H 0.909083 0.013804 0.086603 0.088 Uiso 1 1 calc R U . . .
C23 C 0.6858(8) 0.1128(4) 0.1111(3) 0.0663(16) Uani 1 1 d . . . . .
H23 H 0.777060 0.164857 0.098682 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7245(9) -0.1570(4) 0.1115(3) 0.0798(12) Uani 1 1 d D U . . .
C25 C 0.630(4) -0.2449(12) 0.1681(10) 0.070(3) Uani 0.2 1 d D . P A 1
H25A H 0.466109 -0.231915 0.167869 0.084 Uiso 0.2 1 calc R U P A 1
H25B H 0.672548 -0.306815 0.159324 0.084 Uiso 0.2 1 calc R U P A 1
H25C H 0.691014 -0.250625 0.212217 0.084 Uiso 0.2 1 calc R U P A 1
C26 C 0.9796(17) -0.1798(16) 0.1133(14) 0.070(3) Uani 0.2 1 d D U P A 1
H26A H 1.020676 -0.243486 0.106896 0.084 Uiso 0.2 1 calc R U P A 1
H26B H 1.041753 -0.127595 0.077202 0.084 Uiso 0.2 1 calc R U P A 1
H26C H 1.039761 -0.182784 0.156993 0.084 Uiso 0.2 1 calc R U P A 1
C27 C 0.620(4) -0.1595(17) 0.0451(8) 0.070(3) Uani 0.2 1 d D U P A 1
H27A H 0.456735 -0.144690 0.045435 0.084 Uiso 0.2 1 calc R U P A 1
H27B H 0.678282 -0.109985 0.006431 0.084 Uiso 0.2 1 calc R U P A 1
H27C H 0.658018 -0.225298 0.041749 0.084 Uiso 0.2 1 calc R U P A 1
C25' C 0.8766(13) -0.2201(5) 0.1720(4) 0.0871(12) Uani 0.8 1 d D U P A 2
H25D H 0.991450 -0.181422 0.178604 0.105 Uiso 0.8 1 calc R U P A 2
H25E H 0.787320 -0.240172 0.212499 0.105 Uiso 0.8 1 calc R U P A 2
H25F H 0.948413 -0.279034 0.163558 0.105 Uiso 0.8 1 calc R U P A 2
C26' C 0.8796(13) -0.1355(5) 0.0483(4) 0.0871(12) Uani 0.8 1 d D U P A 2
H26D H 0.921638 -0.196733 0.038556 0.105 Uiso 0.8 1 calc R U P A 2
H26E H 1.014608 -0.110495 0.057936 0.105 Uiso 0.8 1 calc R U P A 2
H26F H 0.798517 -0.085999 0.009122 0.105 Uiso 0.8 1 calc R U P A 2
C27' C 0.5378(11) -0.2082(6) 0.0955(5) 0.0871(12) Uani 0.8 1 d D U P A 2
H27D H 0.602209 -0.261909 0.079951 0.105 Uiso 0.8 1 calc R U P A 2
H27E H 0.438301 -0.160349 0.060071 0.105 Uiso 0.8 1 calc R U P A 2
H27F H 0.452635 -0.235382 0.136129 0.105 Uiso 0.8 1 calc R U P A 2
C28 C 0.6327(9) 0.4009(4) 0.5760(3) 0.0613(14) Uani 1 1 d . . . . .
C29 C 0.4308(9) 0.3837(4) 0.6206(3) 0.0631(15) Uani 1 1 d . . . . .
H29A H 0.456911 0.316836 0.655051 0.076 Uiso 1 1 calc R U . . .
H29B H 0.298224 0.385845 0.592690 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3806(8) 0.4602(4) 0.6563(3) 0.0578(13) Uani 1 1 d . . . . .
H30A H 0.366179 0.527526 0.622253 0.069 Uiso 1 1 calc R U . . .
H30B H 0.236181 0.450827 0.679129 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5644(9) 0.4509(4) 0.7082(2) 0.0515(12) Uani 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
O1 S1 1.455(3) . ?
S1 O2 1.437(3) . ?
S1 N1 1.575(3) . ?
S1 C18 1.750(4) . ?
C1 N1 1.317(5) . ?
C1 N2 1.379(5) . ?
C1 C2 1.402(5) . ?
O3 C2 1.370(5) . ?
O3 C9 1.390(5) . ?
C3 O4 1.332(5) . ?
C3 N3 1.356(5) . ?
C3 C2 1.361(5) . ?
N3 C4 1.303(5) . ?
N2 C4 1.346(4) . ?
O4 C16 1.446(5) . ?
C4 C5 1.481(5) . ?
N4 C5 1.324(5) . ?
N4 C6 1.337(5) . ?
O6 C14 1.360(5) . ?
O6 C15 1.430(6) . ?
C6 C7 1.364(6) . ?
O5 C17 1.391(6) . ?
N5 C5 1.322(5) . ?
N5 C8 1.340(5) . ?
O7 C31 1.187(6) . ?
C7 C8 1.364(6) . ?
C9 C10 1.367(6) . ?
C9 C14 1.392(6) . ?
O9 C28 1.200(6) . ?
O8 C31 1.303(5) . ?
C10 C11 1.376(7) . ?
O10 C28 1.305(6) . ?
C11 C12 1.364(7) . ?
C12 C13 1.362(7) . ?
C13 C14 1.379(7) . ?
C16 C17 1.466(6) . ?
C19 C18 1.349(6) . ?
C19 C20 1.382(6) . ?
C18 C23 1.356(6) . ?
C20 C21 1.348(6) . ?
C21 C22 1.369(6) . ?
C21 C24 1.525(6) . ?
C22 C23 1.374(7) . ?
C24 C27' 1.488(6) . ?
C24 C25' 1.500(7) . ?
C24 C26 1.501(9) . ?
C24 C27 1.526(9) . ?
C24 C25 1.548(9) . ?
C24 C26' 1.550(7) . ?
C28 C29 1.489(7) . ?
C29 C30 1.506(6) . ?
C30 C31 1.499(6) . ?

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
O2 S1 O1 115.86(19) . . ?
O2 S1 N1 109.13(18) . . ?
O1 S1 N1 113.15(17) . . ?
O2 S1 C18 107.14(17) . . ?
O1 S1 C18 107.08(18) . . ?
N1 S1 C18 103.55(18) . . ?
N1 C1 N2 123.6(4) . . ?
N1 C1 C2 121.5(4) . . ?
N2 C1 C2 114.9(3) . . ?
C1 N1 S1 125.4(3) . . ?
C2 O3 C9 116.0(3) . . ?
O4 C3 N3 118.9(3) . . ?
O4 C3 C2 117.9(4) . . ?
N3 C3 C2 123.2(4) . . ?
C4 N3 C3 115.9(3) . . ?
C3 C2 O3 120.6(4) . . ?
C3 C2 C1 119.9(4) . . ?
O3 C2 C1 119.5(3) . . ?
C4 N2 C1 121.2(3) . . ?
C3 O4 C16 118.8(3) . . ?
N3 C4 N2 124.7(4) . . ?
N3 C4 C5 120.3(3) . . ?
N2 C4 C5 115.0(3) . . ?
C5 N4 C6 116.0(4) . . ?
C14 O6 C15 117.4(4) . . ?
N4 C6 C7 122.1(4) . . ?
C5 N5 C8 115.2(4) . . ?
N5 C5 N4 126.9(4) . . ?
N5 C5 C4 117.4(3) . . ?
N4 C5 C4 115.6(3) . . ?
C8 C7 C6 116.8(4) . . ?
C10 C9 O3 123.6(4) . . ?
C10 C9 C14 120.7(4) . . ?
O3 C9 C14 115.7(4) . . ?
N5 C8 C7 122.8(4) . . ?
C9 C10 C11 119.8(4) . . ?
C12 C11 C10 119.7(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 120.2(5) . . ?
O6 C14 C13 126.1(4) . . ?
O6 C14 C9 115.3(4) . . ?
C13 C14 C9 118.6(5) . . ?
O4 C16 C17 107.7(4) . . ?
C18 C19 C20 120.1(4) . . ?
C19 C18 C23 118.5(4) . . ?
C19 C18 S1 120.6(3) . . ?
C23 C18 S1 120.9(3) . . ?
O5 C17 C16 112.7(4) . . ?
C21 C20 C19 122.8(4) . . ?
C20 C21 C22 115.8(4) . . ?
C20 C21 C24 122.5(4) . . ?
C22 C21 C24 121.7(4) . . ?
C21 C22 C23 122.2(4) . . ?
C18 C23 C22 120.4(4) . . ?
C27' C24 C25' 115.0(5) . . ?
C27' C24 C21 112.7(4) . . ?
C25' C24 C21 108.9(5) . . ?
C26 C24 C21 114.6(9) . . ?
C26 C24 C27 111.3(11) . . ?
C21 C24 C27 109.1(9) . . ?
C26 C24 C25 108.1(10) . . ?
C21 C24 C25 109.7(9) . . ?
C27 C24 C25 103.5(10) . . ?
C27' C24 C26' 105.4(5) . . ?
C25' C24 C26' 105.6(5) . . ?
C21 C24 C26' 108.8(5) . . ?
O9 C28 O10 122.8(5) . . ?
O9 C28 C29 124.6(5) . . ?
O10 C28 C29 112.6(4) . . ?
C28 C29 C30 113.3(4) . . ?
C31 C30 C29 111.9(4) . . ?
O7 C31 O8 122.2(5) . . ?
O7 C31 C30 125.1(5) . . ?
O8 C31 C30 112.6(4) . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.061



