# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_daryfenacyna-hydrat-maunal
_database_code_depnum_ccdc_archive 'CCDC 2406917'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Nowak'
;Centre of Molecular and Macromolecular Studies Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-12-02 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            'Darifenacin hydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 N2 O2, 0.637(H2 O)'
_chemical_formula_sum            'C28 H31.27 N2 O2.64'
_chemical_formula_weight         437.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   6.8046(2)
_cell_length_b                   8.8154(3)
_cell_length_c                   10.4843(4)
_cell_angle_alpha                88.3040(10)
_cell_angle_beta                 88.304(2)
_cell_angle_gamma                69.875(3)
_cell_volume                     590.12(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14458
_cell_measurement_theta_min      4.2140
_cell_measurement_theta_max      74.8010

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             234.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.624
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.692
_oxdiff_exptl_absorpt_empirical_full_max 1.794
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21405
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.220
_diffrn_reflns_theta_max         76.614
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4406
_reflns_number_gt                4237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.951

_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       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2019/3 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'non-stoichiometric occupancy of water molcule'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.0658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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 1883 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.09(12)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4406
_refine_ls_number_parameters     311
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.1692(3) -0.1803(2) 0.9634(2) 0.0399(5) Uani 1 1 d . . . . .
N1 N 0.4454(3) 0.5245(2) 0.61577(16) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.1021(4) 0.0390(3) 0.8245(2) 0.0283(5) Uani 1 1 d . . . . .
O2 O 1.0136(3) 0.4653(2) 0.48887(18) 0.0352(4) Uani 1 1 d . . . . .
N2 N 1.0480(3) 0.7087(3) 0.5034(2) 0.0314(5) Uani 1 1 d . . . . .
H2A H 1.010(6) 0.817(5) 0.479(3) 0.047 Uiso 1 1 d . U . . .
H2B H 1.165(6) 0.656(4) 0.554(3) 0.047 Uiso 1 1 d . U . . .
C7 C 0.2223(4) -0.0488(3) 0.9244(2) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.0360(5) 0.1149(4) 0.4701(3) 0.0448(14) Uani 0.637(11) 1 d . . P . .
H3A H 0.045(11) 0.211(10) 0.473(7) 0.067 Uiso 0.637(11) 1 d . U P . .
H3B H -0.042(11) 0.132(8) 0.399(7) 0.067 Uiso 0.637(11) 1 d . U P . .
C1 C -0.0218(4) -0.1679(3) 0.8988(3) 0.0434(7) Uani 1 1 d . . . . .
H1A H -0.143555 -0.130749 0.958497 0.052 Uiso 1 1 calc R U . . .
H1B H -0.012426 -0.274416 0.866030 0.052 Uiso 1 1 calc R U . . .
C2 C -0.0462(5) -0.0463(4) 0.7888(3) 0.0391(6) Uani 1 1 d . . . . .
H2C H -0.004672 -0.101133 0.706207 0.047 Uiso 1 1 calc R U . . .
H2D H -0.191970 0.029937 0.783986 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1335(4) 0.1768(3) 0.7772(2) 0.0269(5) Uani 1 1 d . . . . .
H3 H 0.052245 0.236780 0.708620 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2858(4) 0.2279(3) 0.8309(2) 0.0268(5) Uani 1 1 d . . . . .
C5 C 0.4073(4) 0.1346(3) 0.9291(2) 0.0301(5) Uani 1 1 d . . . . .
H5 H 0.513484 0.167278 0.963737 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3778(4) -0.0049(3) 0.9777(3) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.460972 -0.067312 1.044672 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3102(4) 0.3845(3) 0.7853(2) 0.0304(5) Uani 1 1 d . . . . .
H9A H 0.370505 0.427588 0.854558 0.037 Uiso 1 1 calc R U . . .
H9B H 0.170123 0.464132 0.767139 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4491(4) 0.3668(3) 0.6663(2) 0.0245(5) Uani 1 1 d . . . . .
H10A H 0.594637 0.299851 0.687192 0.029 Uiso 1 1 calc R U . . .
H10B H 0.400407 0.310799 0.600232 0.029 Uiso 1 1 calc R U . . .
C11 C 0.5483(4) 0.5145(3) 0.4892(2) 0.0225(5) Uani 1 1 d . . . . .
H11A H 0.463241 0.490843 0.422716 0.027 Uiso 1 1 calc R U . . .
H11B H 0.688862 0.429977 0.488817 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5637(3) 0.6829(2) 0.46782(19) 0.0207(4) Uani 1 1 d . . . . .
H12 H 0.432609 0.751678 0.425048 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5565(4) 0.7476(3) 0.6059(2) 0.0260(5) Uani 1 1 d . . . . .
H13A H 0.681663 0.777034 0.621193 0.031 Uiso 1 1 calc R U . . .
H13B H 0.429580 0.843627 0.619657 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5526(4) 0.6073(3) 0.6932(2) 0.0247(5) Uani 1 1 d . . . . .
H14A H 0.696067 0.535339 0.713700 0.030 Uiso 1 1 calc R U . . .
H14B H 0.473642 0.646464 0.773513 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7515(3) 0.6889(3) 0.3816(2) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.7651(3) 0.5937(2) 0.2590(2) 0.0206(4) Uani 1 1 d . . . . .
C24 C 0.5869(4) 0.6255(3) 0.1861(2) 0.0238(5) Uani 1 1 d . . . . .
H24 H 0.456716 0.697577 0.217315 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5957(4) 0.5539(3) 0.0687(2) 0.0310(5) Uani 1 1 d . . . . .
H25 H 0.472131 0.576990 0.020742 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7839(5) 0.4491(3) 0.0215(2) 0.0355(6) Uani 1 1 d . . . . .
H26 H 0.790371 0.400166 -0.058769 0.043 Uiso 1 1 calc R U . . .
C27 C 0.9624(5) 0.4164(3) 0.0922(3) 0.0375(6) Uani 1 1 d . . . . .
H27 H 1.092036 0.344623 0.060197 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9545(4) 0.4875(3) 0.2099(2) 0.0302(5) Uani 1 1 d . . . . .
H28 H 1.078647 0.463817 0.257322 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7227(4) 0.8636(3) 0.3383(2) 0.0243(5) Uani 1 1 d . . . . .
C18 C 0.5506(4) 0.9965(3) 0.3760(2) 0.0278(5) Uani 1 1 d . . . . .
H18 H 0.448788 0.980681 0.433790 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5263(5) 1.1517(3) 0.3299(3) 0.0385(6) Uani 1 1 d . . . . .
H19 H 0.408315 1.240451 0.356619 0.046 Uiso 1 1 calc R U . . .
C20 C 0.6713(6) 1.1776(4) 0.2463(3) 0.0497(8) Uani 1 1 d . . . . .
H20 H 0.654641 1.283666 0.215534 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8425(6) 1.0472(4) 0.2074(3) 0.0511(9) Uani 1 1 d . . . . .
H21 H 0.943522 1.064210 0.149766 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8675(4) 0.8917(3) 0.2520(2) 0.0341(6) Uani 1 1 d . . . . .
H22 H 0.984582 0.803479 0.223437 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9516(3) 0.6105(3) 0.4610(2) 0.0248(5) 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 C7 1.376(3) . ?
O1 C1 1.452(4) . ?
N1 C10 1.465(3) . ?
N1 C14 1.470(3) . ?
N1 C11 1.472(3) . ?
C8 C3 1.379(3) . ?
C8 C7 1.390(4) . ?
C8 C2 1.512(4) . ?
O2 C16 1.231(3) . ?
N2 C16 1.345(3) . ?
N2 H2A 0.93(4) . ?
N2 H2B 0.94(4) . ?
C7 C6 1.382(4) . ?
O3 H3A 0.87(8) . ?
O3 H3B 0.90(8) . ?
C1 C2 1.524(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(4) . ?
C4 C9 1.509(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.522(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.559(3) . ?
C12 C13 1.565(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C23 1.539(3) . ?
C15 C17 1.540(3) . ?
C15 C16 1.552(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.401(3) . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C17 C22 1.397(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.394(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
C7 O1 C1 107.1(2) . . ?
C10 N1 C14 115.25(17) . . ?
C10 N1 C11 112.79(16) . . ?
C14 N1 C11 103.88(16) . . ?
C3 C8 C7 119.9(2) . . ?
C3 C8 C2 132.6(2) . . ?
C7 C8 C2 107.5(2) . . ?
C16 N2 H2A 123(2) . . ?
C16 N2 H2B 114(2) . . ?
H2A N2 H2B 123(3) . . ?
O1 C7 C6 124.6(2) . . ?
O1 C7 C8 113.2(2) . . ?
C6 C7 C8 122.2(2) . . ?
H3A O3 H3B 97(6) . . ?
O1 C1 C2 107.1(2) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C8 C2 C1 102.2(2) . . ?
C8 C2 H2C 111.3 . . ?
C1 C2 H2C 111.3 . . ?
C8 C2 H2D 111.3 . . ?
C1 C2 H2D 111.3 . . ?
H2C C2 H2D 109.2 . . ?
C8 C3 C4 119.7(2) . . ?
C8 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 C9 121.4(2) . . ?
C3 C4 C9 119.7(2) . . ?
C6 C5 C4 122.1(2) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C4 C9 C10 113.35(19) . . ?
C4 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C4 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N1 C10 C9 111.34(18) . . ?
N1 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 C12 103.54(16) . . ?
N1 C11 H11A 111.1 . . ?
C12 C11 H11A 111.1 . . ?
N1 C11 H11B 111.1 . . ?
C12 C11 H11B 111.1 . . ?
H11A C11 H11B 109.0 . . ?
C11 C12 C15 115.25(17) . . ?
C11 C12 C13 103.94(17) . . ?
C15 C12 C13 115.42(16) . . ?
C11 C12 H12 107.2 . . ?
C15 C12 H12 107.2 . . ?
C13 C12 H12 107.2 . . ?
C14 C13 C12 104.44(17) . . ?
C14 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
N1 C14 C13 102.58(17) . . ?
N1 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
N1 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.2 . . ?
C23 C15 C17 106.22(17) . . ?
C23 C15 C16 110.16(17) . . ?
C17 C15 C16 112.55(17) . . ?
C23 C15 C12 110.42(16) . . ?
C17 C15 C12 111.05(17) . . ?
C16 C15 C12 106.49(17) . . ?
C24 C23 C28 117.82(19) . . ?
C24 C23 C15 119.21(18) . . ?
C28 C23 C15 122.64(19) . . ?
C25 C24 C23 121.3(2) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C22 C17 C18 117.8(2) . . ?
C22 C17 C15 119.3(2) . . ?
C18 C17 C15 122.87(19) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.8(3) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
O2 C16 N2 121.4(2) . . ?
O2 C16 C15 121.1(2) . . ?
N2 C16 C15 117.4(2) . . ?

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
C1 O1 C7 C6 170.5(2) . . . . ?
C1 O1 C7 C8 -9.1(3) . . . . ?
C3 C8 C7 O1 178.3(2) . . . . ?
C2 C8 C7 O1 -1.9(3) . . . . ?
C3 C8 C7 C6 -1.4(3) . . . . ?
C2 C8 C7 C6 178.4(2) . . . . ?
C7 O1 C1 C2 16.2(3) . . . . ?
C3 C8 C2 C1 -168.9(3) . . . . ?
C7 C8 C2 C1 11.3(2) . . . . ?
O1 C1 C2 C8 -16.6(3) . . . . ?
C7 C8 C3 C4 -0.4(3) . . . . ?
C2 C8 C3 C4 179.9(2) . . . . ?
C8 C3 C4 C5 2.0(3) . . . . ?
C8 C3 C4 C9 -175.9(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C9 C4 C5 C6 175.9(2) . . . . ?
O1 C7 C6 C5 -178.2(2) . . . . ?
C8 C7 C6 C5 1.4(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C4 C9 C10 97.7(3) . . . . ?
C3 C4 C9 C10 -84.5(3) . . . . ?
C14 N1 C10 C9 70.7(2) . . . . ?
C11 N1 C10 C9 -170.18(18) . . . . ?
C4 C9 C10 N1 172.31(19) . . . . ?
C10 N1 C11 C12 -169.40(17) . . . . ?
C14 N1 C11 C12 -43.9(2) . . . . ?
N1 C11 C12 C15 151.06(17) . . . . ?
N1 C11 C12 C13 23.7(2) . . . . ?
C11 C12 C13 C14 3.7(2) . . . . ?
C15 C12 C13 C14 -123.54(19) . . . . ?
C10 N1 C14 C13 170.06(17) . . . . ?
C11 N1 C14 C13 46.2(2) . . . . ?
C12 C13 C14 N1 -29.8(2) . . . . ?
C11 C12 C15 C23 48.0(2) . . . . ?
C13 C12 C15 C23 169.30(18) . . . . ?
C11 C12 C15 C17 165.58(17) . . . . ?
C13 C12 C15 C17 -73.1(2) . . . . ?
C11 C12 C15 C16 -71.6(2) . . . . ?
C13 C12 C15 C16 49.7(2) . . . . ?
C17 C15 C23 C24 -69.5(2) . . . . ?
C16 C15 C23 C24 168.33(18) . . . . ?
C12 C15 C23 C24 51.0(3) . . . . ?
C17 C15 C23 C28 103.7(2) . . . . ?
C16 C15 C23 C28 -18.4(3) . . . . ?
C12 C15 C23 C28 -135.8(2) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C15 C23 C24 C25 173.9(2) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C15 C23 C28 C27 -173.5(2) . . . . ?
C23 C15 C17 C22 -54.9(3) . . . . ?
C16 C15 C17 C22 65.7(3) . . . . ?
C12 C15 C17 C22 -175.0(2) . . . . ?
C23 C15 C17 C18 121.5(2) . . . . ?
C16 C15 C17 C18 -117.9(2) . . . . ?
C12 C15 C17 C18 1.4(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C15 C17 C18 C19 -177.2(2) . . . . ?
C17 C18 C19 C20 0.0(4) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -0.9(5) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C15 C17 C22 C21 177.7(2) . . . . ?
C23 C15 C16 O2 -52.0(3) . . . . ?
C17 C15 C16 O2 -170.3(2) . . . . ?
C12 C15 C16 O2 67.8(2) . . . . ?
C23 C15 C16 N2 131.3(2) . . . . ?
C17 C15 C16 N2 13.0(3) . . . . ?
C12 C15 C16 N2 -108.9(2) . . . . ?

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_exp_143_cut_Rint
_database_code_depnum_ccdc_archive 'CCDC 2406918'
loop_
_audit_author_name
_audit_author_address
'Przemyslaw Nowak'
;Center of Molecular and Macromolecular Studies Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            'darifenacin solvate with toluene'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 N2 O2, C7 H8'
_chemical_formula_sum            'C35 H38 N2 O2'
_chemical_formula_weight         518.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   12.23630(10)
_cell_length_b                   8.78740(10)
_cell_length_c                   14.0356(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.0220(10)
_cell_angle_gamma                90
_cell_volume                     1388.98(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    99.99(10)
_cell_measurement_reflns_used    27399
_cell_measurement_theta_min      3.4140
_cell_measurement_theta_max      76.4500

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             556
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.612
_oxdiff_exptl_absorpt_empirical_full_max 2.724
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37677
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.421
_diffrn_reflns_theta_max         76.919
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5409
_reflns_number_gt                5106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.797
_reflns_Friedel_fraction_max     0.878
_reflns_Friedel_fraction_full    0.988

_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       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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)+(0.0325P)²+0.7647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     other
_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 2092 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(14)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         5409
_refine_ls_number_parameters     400
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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
C29A C 0.6770(2) 0.6134(3) 0.46635(18) 0.0300(9) Uani 0.759(4) 1 d DG U P A 1
C30A C 0.5636(2) 0.6638(4) 0.45101(19) 0.0327(11) Uani 0.759(4) 1 d G U P A 1
H30A H 0.498152 0.638253 0.389121 0.039 Uiso 0.759(4) 1 calc R U P A 1
C31A C 0.54611(19) 0.7515(4) 0.5262(2) 0.0342(10) Uani 0.759(4) 1 d G U P A 1
H31A H 0.468649 0.785987 0.515735 0.041 Uiso 0.759(4) 1 calc R U P A 1
C32A C 0.6419(3) 0.7889(4) 0.6168(2) 0.0332(10) Uani 0.759(4) 1 d G U P A 1
H32A H 0.629938 0.848887 0.668176 0.040 Uiso 0.759(4) 1 calc R U P A 1
C33A C 0.7553(2) 0.7385(4) 0.63211(18) 0.0310(11) Uani 0.759(4) 1 d G U P A 1
H33A H 0.820732 0.764054 0.694003 0.037 Uiso 0.759(4) 1 calc R U P A 1
C34A C 0.77278(18) 0.6508(4) 0.5569(2) 0.0309(10) Uani 0.759(4) 1 d G U P A 1
H34A H 0.850237 0.616320 0.567390 0.037 Uiso 0.759(4) 1 calc R U P A 1
C35A C 0.6975(5) 0.5244(6) 0.3823(4) 0.0404(13) Uani 0.759(4) 1 d D U P A 1
H35A H 0.753992 0.441876 0.413813 0.061 Uiso 0.759(4) 1 calc R U P A 1
H35B H 0.729672 0.592346 0.344326 0.061 Uiso 0.759(4) 1 calc R U P A 1
H35C H 0.622043 0.481455 0.334510 0.061 Uiso 0.759(4) 1 calc R U P A 1
C29B C 0.6780(8) 0.6703(11) 0.5440(6) 0.032(2) Uani 0.241(4) 1 d DG U P A 2
C30B C 0.7650(6) 0.6041(13) 0.5170(7) 0.041(3) Uani 0.241(4) 1 d G U P A 2
H30B H 0.845154 0.601934 0.565358 0.049 Uiso 0.241(4) 1 calc R U P A 2
C31B C 0.7348(9) 0.5410(13) 0.4191(8) 0.047(4) Uani 0.241(4) 1 d G U P A 2
H31B H 0.794256 0.495712 0.400680 0.056 Uiso 0.241(4) 1 calc R U P A 2
C32B C 0.6175(10) 0.5441(12) 0.3483(6) 0.044(3) Uani 0.241(4) 1 d G U P A 2
H32B H 0.596843 0.500955 0.281466 0.052 Uiso 0.241(4) 1 calc R U P A 2
C33B C 0.5305(7) 0.6103(13) 0.3753(7) 0.041(3) Uani 0.241(4) 1 d G U P A 2
H33B H 0.450327 0.612421 0.326929 0.049 Uiso 0.241(4) 1 calc R U P A 2
C34B C 0.5607(7) 0.6734(13) 0.4731(8) 0.031(3) Uani 0.241(4) 1 d G U P A 2
H34B H 0.501223 0.718645 0.491606 0.038 Uiso 0.241(4) 1 calc R U P A 2
C35B C 0.7129(16) 0.750(2) 0.6454(11) 0.039(4) Uani 0.241(4) 1 d D U P A 2
H35D H 0.643298 0.801077 0.649057 0.059 Uiso 0.241(4) 1 calc R U P A 2
H35E H 0.774031 0.826468 0.651862 0.059 Uiso 0.241(4) 1 calc R U P A 2
H35F H 0.744372 0.676464 0.701868 0.059 Uiso 0.241(4) 1 calc R U P A 2
O1 O -0.02872(17) 0.8994(2) 0.27456(14) 0.0260(4) Uani 1 1 d . . . . .
N1 N 0.43602(18) 0.5315(3) 0.76431(16) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.1438(2) 0.7579(3) 0.3451(2) 0.0214(5) Uani 1 1 d . . . . .
O2 O 0.52054(15) 0.6444(2) 1.07915(14) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.6814(2) 0.7915(3) 1.15681(17) 0.0214(5) Uani 1 1 d . . . . .
H2A H 0.650(3) 0.846(4) 1.192(3) 0.032 Uiso 1 1 d . U . . .
H2B H 0.753(3) 0.825(4) 1.161(2) 0.032 Uiso 1 1 d . U . . .
C2 C 0.1516(3) 0.8334(4) 0.2519(2) 0.0335(7) Uani 1 1 d . . . . .
H2C H 0.156419 0.757264 0.201759 0.040 Uiso 1 1 calc R U . . .
H2D H 0.221238 0.901897 0.271915 0.040 Uiso 1 1 calc R U . . .
C1 C 0.0354(3) 0.9232(4) 0.2073(2) 0.0308(6) Uani 1 1 d . . . . .
H1A H 0.052320 1.032815 0.204087 0.037 Uiso 1 1 calc R U . . .
H1B H -0.013005 0.887475 0.136347 0.037 Uiso 1 1 calc R U . . .
C7 C 0.0393(2) 0.8028(3) 0.35295(19) 0.0194(5) Uani 1 1 d . . . . .
C6 C 0.0068(2) 0.7510(3) 0.4312(2) 0.0223(6) Uani 1 1 d . . . . .
H6 H -0.065899 0.780967 0.435102 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0852(2) 0.6531(3) 0.5038(2) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.064842 0.615912 0.558332 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1923(2) 0.6076(3) 0.4998(2) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.2206(2) 0.6609(3) 0.4183(2) 0.0225(6) Uani 1 1 d . . . . .
H3 H 0.292652 0.630413 0.413230 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2799(3) 0.5134(3) 0.5859(2) 0.0286(6) Uani 1 1 d . . . . .
H9A H 0.331770 0.456267 0.559323 0.034 Uiso 1 1 calc R U . . .
H9B H 0.236509 0.439030 0.611043 0.034 Uiso 1 1 calc R U . . .
C10 C 0.3552(2) 0.6156(3) 0.67466(19) 0.0193(5) Uani 1 1 d . . . . .
H10A H 0.402215 0.684914 0.649796 0.023 Uiso 1 1 calc R U . . .
H10B H 0.302115 0.679005 0.696393 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4927(2) 0.6312(3) 0.8539(2) 0.0257(6) Uani 1 1 d . . . . .
H11A H 0.435185 0.665493 0.883183 0.031 Uiso 1 1 calc R U . . .
H11B H 0.528881 0.721334 0.835449 0.031 Uiso 1 1 calc R U . . .
C12 C 0.5873(2) 0.5274(3) 0.92923(19) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.545252 0.452910 0.956954 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6318(2) 0.4385(4) 0.8563(2) 0.0239(6) Uani 1 1 d . . . . .
H13A H 0.708816 0.479381 0.860250 0.029 Uiso 1 1 calc R U . . .
H13B H 0.641643 0.329167 0.874918 0.029 Uiso 1 1 calc R U . . .
C14 C 0.5367(3) 0.4606(4) 0.7492(2) 0.0331(7) Uani 1 1 d . . . . .
H14A H 0.565778 0.527457 0.707353 0.040 Uiso 1 1 calc R U . . .
H14B H 0.513007 0.361655 0.713312 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6844(2) 0.6066(3) 1.02432(19) 0.0172(5) Uani 1 1 d . . . . .
C23 C 0.7530(2) 0.7225(3) 0.98686(18) 0.0180(5) Uani 1 1 d . . . . .
C28 C 0.7090(2) 0.8700(3) 0.95758(19) 0.0209(6) Uani 1 1 d . . . . .
H28 H 0.639222 0.901407 0.966314 0.025 Uiso 1 1 calc R U . . .
C27 C 0.7659(3) 0.9708(4) 0.9160(2) 0.0268(6) Uani 1 1 d . . . . .
H27 H 0.734425 1.070131 0.896340 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8681(2) 0.9279(4) 0.9030(2) 0.0276(6) Uani 1 1 d . . . . .
H26 H 0.906781 0.997259 0.874570 0.033 Uiso 1 1 calc R U . . .
C25 C 0.9136(2) 0.7827(4) 0.9319(2) 0.0254(6) Uani 1 1 d . . . . .
H25 H 0.983837 0.752543 0.923542 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8563(2) 0.6813(3) 0.97306(19) 0.0205(5) Uani 1 1 d . . . . .
H24 H 0.888022 0.582045 0.992216 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7671(2) 0.4868(3) 1.09797(19) 0.0170(5) Uani 1 1 d . . . . .
C18 C 0.8700(2) 0.5338(3) 1.1813(2) 0.0204(5) Uani 1 1 d . . . . .
H18 H 0.890277 0.638770 1.188605 0.025 Uiso 1 1 calc R U . . .
C19 C 0.9425(2) 0.4313(3) 1.25302(19) 0.0219(6) Uani 1 1 d . . . . .
H19 H 1.011006 0.466351 1.309235 0.026 Uiso 1 1 calc R U . . .
C20 C 0.9155(2) 0.2779(3) 1.2430(2) 0.0222(6) Uani 1 1 d . . . . .
H20 H 0.965191 0.207068 1.291950 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8155(2) 0.2286(3) 1.1609(2) 0.0230(6) Uani 1 1 d . . . . .
H21 H 0.797020 0.123136 1.153061 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7414(2) 0.3319(3) 1.0896(2) 0.0209(5) Uani 1 1 d . . . . .
H22 H 0.672304 0.296126 1.034420 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6203(2) 0.6843(3) 1.08858(18) 0.0180(5) 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
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C29A C35A 1.516(5) . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C29B C35B 1.493(11) . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
O1 C7 1.381(3) . ?
O1 C1 1.460(3) . ?
N1 C10 1.461(3) . ?
N1 C11 1.466(3) . ?
N1 C14 1.468(3) . ?
C8 C3 1.381(4) . ?
C8 C7 1.384(4) . ?
C8 C2 1.502(4) . ?
O2 C16 1.227(3) . ?
N2 C16 1.343(3) . ?
N2 H2A 0.88(4) . ?
N2 H2B 0.90(4) . ?
C2 C1 1.529(4) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C7 C6 1.382(4) . ?
C6 C5 1.391(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.392(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.400(4) . ?
C4 C9 1.511(4) . ?
C3 H3 0.9500 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.546(3) . ?
C12 C15 1.562(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.512(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C23 1.537(4) . ?
C15 C17 1.544(3) . ?
C15 C16 1.564(3) . ?
C23 C24 1.400(3) . ?
C23 C28 1.402(4) . ?
C28 C27 1.388(4) . ?
C28 H28 0.9500 . ?
C27 C26 1.386(4) . ?
C27 H27 0.9500 . ?
C26 C25 1.387(4) . ?
C26 H26 0.9500 . ?
C25 C24 1.391(4) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C17 C22 1.391(4) . ?
C17 C18 1.404(3) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

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
C30A C29A C34A 120.0 . . ?
C30A C29A C35A 120.2(3) . . ?
C34A C29A C35A 119.8(3) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C29A C35A H35A 109.5 . . ?
C29A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C29A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B C35B 119.6(9) . . ?
C34B C29B C35B 120.2(10) . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C29B C35B H35D 109.5 . . ?
C29B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C29B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C7 O1 C1 107.1(2) . . ?
C10 N1 C11 111.7(2) . . ?
C10 N1 C14 114.4(2) . . ?
C11 N1 C14 103.6(2) . . ?
C3 C8 C7 119.9(2) . . ?
C3 C8 C2 131.6(2) . . ?
C7 C8 C2 108.6(2) . . ?
C16 N2 H2A 123(2) . . ?
C16 N2 H2B 122(2) . . ?
H2A N2 H2B 115(3) . . ?
C8 C2 C1 102.7(2) . . ?
C8 C2 H2C 111.2 . . ?
C1 C2 H2C 111.2 . . ?
C8 C2 H2D 111.2 . . ?
C1 C2 H2D 111.2 . . ?
H2C C2 H2D 109.1 . . ?
O1 C1 C2 108.1(2) . . ?
O1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
O1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
O1 C7 C6 124.4(2) . . ?
O1 C7 C8 113.5(2) . . ?
C6 C7 C8 122.1(2) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C5 C4 122.5(2) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C4 C3 118.4(2) . . ?
C5 C4 C9 120.6(2) . . ?
C3 C4 C9 120.8(2) . . ?
C8 C3 C4 120.0(2) . . ?
C8 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C9 C10 110.2(2) . . ?
C4 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C4 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C9 113.3(2) . . ?
N1 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 C12 102.3(2) . . ?
N1 C11 H11A 111.3 . . ?
C12 C11 H11A 111.3 . . ?
N1 C11 H11B 111.3 . . ?
C12 C11 H11B 111.3 . . ?
H11A C11 H11B 109.2 . . ?
C11 C12 C13 102.2(2) . . ?
C11 C12 C15 116.3(2) . . ?
C13 C12 C15 116.3(2) . . ?
C11 C12 H12 107.1 . . ?
C13 C12 H12 107.1 . . ?
C15 C12 H12 107.1 . . ?
C14 C13 C12 105.0(2) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
N1 C14 C13 105.9(2) . . ?
N1 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
N1 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C23 C15 C17 112.24(19) . . ?
C23 C15 C12 109.8(2) . . ?
C17 C15 C12 110.4(2) . . ?
C23 C15 C16 111.8(2) . . ?
C17 C15 C16 104.87(19) . . ?
C12 C15 C16 107.55(19) . . ?
C24 C23 C28 117.5(2) . . ?
C24 C23 C15 121.3(2) . . ?
C28 C23 C15 121.0(2) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C22 C17 C18 117.2(2) . . ?
C22 C17 C15 123.0(2) . . ?
C18 C17 C15 119.7(2) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.3(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 121.1(2) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O2 C16 N2 122.0(2) . . ?
O2 C16 C15 121.0(2) . . ?
N2 C16 C15 116.9(2) . . ?

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
C34A C29A C30A C31A 0.0 . . . . ?
C35A C29A C30A C31A -176.9(3) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
C35A C29A C34A C33A 176.9(3) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
C35B C29B C30B C31B -174.3(12) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
C35B C29B C34B C33B 174.3(12) . . . . ?
C3 C8 C2 C1 179.7(3) . . . . ?
C7 C8 C2 C1 -1.4(3) . . . . ?
C7 O1 C1 C2 -0.7(3) . . . . ?
C8 C2 C1 O1 1.3(3) . . . . ?
C1 O1 C7 C6 -178.7(3) . . . . ?
C1 O1 C7 C8 -0.2(3) . . . . ?
C3 C8 C7 O1 -179.9(2) . . . . ?
C2 C8 C7 O1 1.1(3) . . . . ?
C3 C8 C7 C6 -1.4(4) . . . . ?
C2 C8 C7 C6 179.6(3) . . . . ?
O1 C7 C6 C5 179.6(2) . . . . ?
C8 C7 C6 C5 1.2(4) . . . . ?
C7 C6 C5 C4 0.1(4) . . . . ?
C6 C5 C4 C3 -1.1(4) . . . . ?
C6 C5 C4 C9 174.1(3) . . . . ?
C7 C8 C3 C4 0.3(4) . . . . ?
C2 C8 C3 C4 179.0(3) . . . . ?
C5 C4 C3 C8 0.9(4) . . . . ?
C9 C4 C3 C8 -174.3(2) . . . . ?
C5 C4 C9 C10 -82.9(3) . . . . ?
C3 C4 C9 C10 92.2(3) . . . . ?
C11 N1 C10 C9 -170.7(2) . . . . ?
C14 N1 C10 C9 72.0(3) . . . . ?
C4 C9 C10 N1 175.6(2) . . . . ?
C10 N1 C11 C12 -170.1(2) . . . . ?
C14 N1 C11 C12 -46.4(3) . . . . ?
N1 C11 C12 C13 38.8(3) . . . . ?
N1 C11 C12 C15 166.6(2) . . . . ?
C11 C12 C13 C14 -17.4(3) . . . . ?
C15 C12 C13 C14 -145.1(3) . . . . ?
C10 N1 C14 C13 157.2(2) . . . . ?
C11 N1 C14 C13 35.3(3) . . . . ?
C12 C13 C14 N1 -10.2(3) . . . . ?
C11 C12 C15 C23 -60.6(3) . . . . ?
C13 C12 C15 C23 59.9(3) . . . . ?
C11 C12 C15 C17 175.2(2) . . . . ?
C13 C12 C15 C17 -64.3(3) . . . . ?
C11 C12 C15 C16 61.3(3) . . . . ?
C13 C12 C15 C16 -178.2(2) . . . . ?
C17 C15 C23 C24 31.9(3) . . . . ?
C12 C15 C23 C24 -91.3(3) . . . . ?
C16 C15 C23 C24 149.4(2) . . . . ?
C17 C15 C23 C28 -153.2(2) . . . . ?
C12 C15 C23 C28 83.7(3) . . . . ?
C16 C15 C23 C28 -35.6(3) . . . . ?
C24 C23 C28 C27 0.3(4) . . . . ?
C15 C23 C28 C27 -174.8(2) . . . . ?
C23 C28 C27 C26 -0.3(4) . . . . ?
C28 C27 C26 C25 0.0(4) . . . . ?
C27 C26 C25 C24 0.3(4) . . . . ?
C26 C25 C24 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 0.0(4) . . . . ?
C15 C23 C24 C25 175.2(2) . . . . ?
C23 C15 C17 C22 -134.9(2) . . . . ?
C12 C15 C17 C22 -12.1(3) . . . . ?
C16 C15 C17 C22 103.4(3) . . . . ?
C23 C15 C17 C18 48.8(3) . . . . ?
C12 C15 C17 C18 171.6(2) . . . . ?
C16 C15 C17 C18 -72.9(3) . . . . ?
C22 C17 C18 C19 -0.7(4) . . . . ?
C15 C17 C18 C19 175.8(2) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 -0.9(4) . . . . ?
C18 C17 C22 C21 -0.3(4) . . . . ?
C15 C17 C22 C21 -176.7(2) . . . . ?
C20 C21 C22 C17 1.1(4) . . . . ?
C23 C15 C16 O2 140.6(2) . . . . ?
C17 C15 C16 O2 -97.5(3) . . . . ?
C12 C15 C16 O2 20.0(3) . . . . ?
C23 C15 C16 N2 -42.0(3) . . . . ?
C17 C15 C16 N2 79.9(3) . . . . ?
C12 C15 C16 N2 -162.6(2) . . . . ?

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
