# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_kl1321
_database_code_depnum_ccdc_archive 'CCDC 2216260'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 N2, Cl '
_chemical_formula_sum            'C24 H19 Cl N2'
_chemical_formula_weight         370.86

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'
Cl Cl 0.3639 0.7018 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.90415(9)
_cell_length_b                   28.9401(2)
_cell_length_c                   7.98398(8)
_cell_angle_alpha                90
_cell_angle_beta                 111.1157(11)
_cell_angle_gamma                90
_cell_volume                     1919.22(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    3763
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      75.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.825
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            24065
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         77.553
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4073
_reflns_number_gt                3966
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0408P)²+0.7091P] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00137(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4073
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Cl1 Cl 0.22273(4) 0.55982(2) 0.76717(4) 0.03201(10) Uani 1 1 d . . . . .
N17 N 0.66341(12) 0.55533(3) 0.40254(13) 0.0231(2) Uani 1 1 d . . . . .
N9 N 0.76312(11) 0.65088(3) 0.32497(13) 0.0233(2) Uani 1 1 d . . . . .
C10 C 0.82284(13) 0.62355(4) 0.21382(14) 0.0217(2) Uani 1 1 d . . . . .
C8A C 0.85772(15) 0.67332(4) 0.48178(15) 0.0244(2) Uani 1 1 d . . . . .
C11 C 0.85475(13) 0.57658(4) 0.25065(15) 0.0226(2) Uani 1 1 d . . . . .
C16 C 0.83293(14) 0.55329(4) 0.40953(16) 0.0255(2) Uani 1 1 d . . . . .
H16A H 0.865539 0.521205 0.413394 0.031 Uiso 1 1 calc R U . . .
H16B H 0.902611 0.568050 0.519028 0.031 Uiso 1 1 calc R U . . .
C9A C 0.60253(15) 0.66246(4) 0.28689(17) 0.0272(2) Uani 1 1 d . . . . .
C15 C 0.84958(15) 0.64430(4) 0.07012(16) 0.0272(2) Uani 1 1 d . . . . .
H15 H 0.825729 0.675410 0.045143 0.033 Uiso 1 1 calc R U . . .
C22 C 0.62933(16) 0.57615(4) 0.53566(16) 0.0300(3) Uani 1 1 d . . . . .
H22 H 0.711407 0.590082 0.629687 0.036 Uiso 1 1 calc R U . . .
C14 C 0.91198(15) 0.61846(4) -0.03597(16) 0.0294(3) Uani 1 1 d . . . . .
H14 H 0.931681 0.632375 -0.131027 0.035 Uiso 1 1 calc R U . . .
C18 C 0.54686(15) 0.53556(4) 0.26389(17) 0.0303(3) Uani 1 1 d . . . . .
H18 H 0.572444 0.521233 0.173351 0.036 Uiso 1 1 calc R U . . .
C13 C 0.94492(15) 0.57201(5) -0.00052(17) 0.0306(3) Uani 1 1 d . . . . .
H13 H 0.987207 0.554772 -0.071432 0.037 Uiso 1 1 calc R U . . .
C4A C 0.59267(17) 0.69197(4) 0.42311(18) 0.0324(3) Uani 1 1 d . . . . .
C8 C 1.02359(16) 0.67230(4) 0.56755(16) 0.0288(3) Uani 1 1 d . . . . .
H8 H 1.088694 0.654506 0.524294 0.035 Uiso 1 1 calc R U . . .
C4B C 0.75538(17) 0.69941(4) 0.54619(17) 0.0306(3) Uani 1 1 d . . . . .
C1 C 0.46749(15) 0.64714(5) 0.14534(19) 0.0344(3) Uani 1 1 d . . . . .
H1 H 0.476565 0.628286 0.055134 0.041 Uiso 1 1 calc R U . . .
C12 C 0.91494(14) 0.55110(4) 0.14075(17) 0.0285(3) Uani 1 1 d . . . . .
H12 H 0.935284 0.519710 0.162259 0.034 Uiso 1 1 calc R U . . .
C21 C 0.47451(17) 0.57697(5) 0.53365(19) 0.0368(3) Uani 1 1 d . . . . .
H21 H 0.451650 0.590926 0.626663 0.044 Uiso 1 1 calc R U . . .
C19 C 0.38971(16) 0.53640(5) 0.25516(19) 0.0376(3) Uani 1 1 d . . . . .
H19 H 0.308603 0.523287 0.157841 0.045 Uiso 1 1 calc R U . . .
C20 C 0.35351(17) 0.55690(5) 0.3923(2) 0.0384(3) Uani 1 1 d . . . . .
H20 H 0.248086 0.557134 0.389192 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8242(2) 0.72571(4) 0.70176(18) 0.0406(3) Uani 1 1 d . . . . .
H5 H 0.759690 0.743138 0.747114 0.049 Uiso 1 1 calc R U . . .
C7 C 1.08780(19) 0.69911(5) 0.72103(18) 0.0384(3) Uani 1 1 d . . . . .
H7 H 1.198701 0.699648 0.781478 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4397(2) 0.70633(5) 0.4160(2) 0.0475(4) Uani 1 1 d . . . . .
H4 H 0.429212 0.726174 0.502768 0.057 Uiso 1 1 calc R U . . .
C6 C 0.9886(2) 0.72546(5) 0.78685(18) 0.0451(4) Uani 1 1 d . . . . .
H6 H 1.035054 0.743079 0.890073 0.054 Uiso 1 1 calc R U . . .
C2 C 0.31897(17) 0.66139(6) 0.1455(2) 0.0468(4) Uani 1 1 d . . . . .
H2 H 0.225952 0.651259 0.054740 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3056(2) 0.69049(6) 0.2784(3) 0.0543(5) Uani 1 1 d . . . . .
H3 H 0.203909 0.699428 0.274109 0.065 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
N17 C18 1.3424(16) . ?
N17 C22 1.3480(15) . ?
N17 C16 1.4914(14) . ?
N9 C9A 1.3915(15) . ?
N9 C8A 1.3924(15) . ?
N9 C10 1.4269(14) . ?
C10 C15 1.3894(16) . ?
C10 C11 1.3980(16) . ?
C8A C8 1.3865(18) . ?
C8A C4B 1.4151(16) . ?
C11 C12 1.3929(16) . ?
C11 C16 1.5096(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C9A C1 1.3931(19) . ?
C9A C4A 1.4101(18) . ?
C15 C14 1.3873(17) . ?
C15 H15 0.9300 . ?
C22 C21 1.3731(19) . ?
C22 H22 0.9300 . ?
C14 C13 1.3831(19) . ?
C14 H14 0.9300 . ?
C18 C19 1.3759(18) . ?
C18 H18 0.9300 . ?
C13 C12 1.3880(18) . ?
C13 H13 0.9300 . ?
C4A C4 1.4055(19) . ?
C4A C4B 1.444(2) . ?
C8 C7 1.3876(18) . ?
C8 H8 0.9300 . ?
C4B C5 1.3961(19) . ?
C1 C2 1.3858(19) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C21 C20 1.377(2) . ?
C21 H21 0.9300 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C5 C6 1.374(2) . ?
C5 H5 0.9300 . ?
C7 C6 1.405(2) . ?
C7 H7 0.9300 . ?
C4 C3 1.378(3) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C2 C3 1.393(3) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?

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
C18 N17 C22 120.93(11) . . ?
C18 N17 C16 119.03(10) . . ?
C22 N17 C16 120.03(10) . . ?
C9A N9 C8A 108.98(10) . . ?
C9A N9 C10 125.56(10) . . ?
C8A N9 C10 125.27(10) . . ?
C15 C10 C11 120.78(10) . . ?
C15 C10 N9 119.14(10) . . ?
C11 C10 N9 120.08(10) . . ?
C8 C8A N9 128.75(11) . . ?
C8 C8A C4B 122.86(11) . . ?
N9 C8A C4B 108.38(11) . . ?
C12 C11 C10 118.52(10) . . ?
C12 C11 C16 119.22(10) . . ?
C10 C11 C16 122.21(10) . . ?
N17 C16 C11 112.69(9) . . ?
N17 C16 H16A 109.1 . . ?
C11 C16 H16A 109.1 . . ?
N17 C16 H16B 109.1 . . ?
C11 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N9 C9A C1 128.26(12) . . ?
N9 C9A C4A 108.78(11) . . ?
C1 C9A C4A 122.89(12) . . ?
C14 C15 C10 119.77(11) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
N17 C22 C21 120.58(12) . . ?
N17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C13 C14 C15 120.07(11) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N17 C18 C19 120.28(12) . . ?
N17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C13 C12 120.10(11) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C4 C4A C9A 118.47(14) . . ?
C4 C4A C4B 134.70(14) . . ?
C9A C4A C4B 106.81(11) . . ?
C8A C8 C7 116.81(12) . . ?
C8A C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
C5 C4B C8A 118.73(13) . . ?
C5 C4B C4A 134.25(13) . . ?
C8A C4B C4A 107.02(11) . . ?
C2 C1 C9A 116.71(14) . . ?
C2 C1 H1 121.6 . . ?
C9A C1 H1 121.6 . . ?
C13 C12 C11 120.75(11) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C22 C21 C20 119.23(13) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C18 C19 C20 119.39(13) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.57(12) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C6 C5 C4B 119.00(13) . . ?
C6 C5 H5 120.5 . . ?
C4B C5 H5 120.5 . . ?
C8 C7 C6 121.28(14) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C3 C4 C4A 118.87(15) . . ?
C3 C4 H4 120.6 . . ?
C4A C4 H4 120.6 . . ?
C5 C6 C7 121.31(12) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C1 C2 C3 121.63(15) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 121.39(13) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?

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
C9A N9 C10 C15 81.95(14) . . . . ?
C8A N9 C10 C15 -92.53(14) . . . . ?
C9A N9 C10 C11 -98.47(13) . . . . ?
C8A N9 C10 C11 87.04(14) . . . . ?
C9A N9 C8A C8 -179.00(11) . . . . ?
C10 N9 C8A C8 -3.74(18) . . . . ?
C9A N9 C8A C4B 0.58(12) . . . . ?
C10 N9 C8A C4B 175.84(10) . . . . ?
C15 C10 C11 C12 0.40(16) . . . . ?
N9 C10 C11 C12 -179.17(10) . . . . ?
C15 C10 C11 C16 177.71(10) . . . . ?
N9 C10 C11 C16 -1.86(16) . . . . ?
C18 N17 C16 C11 60.72(13) . . . . ?
C22 N17 C16 C11 -120.34(11) . . . . ?
C12 C11 C16 N17 -121.69(11) . . . . ?
C10 C11 C16 N17 61.02(14) . . . . ?
C8A N9 C9A C1 -178.57(12) . . . . ?
C10 N9 C9A C1 6.19(19) . . . . ?
C8A N9 C9A C4A -1.33(13) . . . . ?
C10 N9 C9A C4A -176.58(10) . . . . ?
C11 C10 C15 C14 -1.42(17) . . . . ?
N9 C10 C15 C14 178.15(11) . . . . ?
C18 N17 C22 C21 1.00(18) . . . . ?
C16 N17 C22 C21 -177.92(11) . . . . ?
C10 C15 C14 C13 1.07(18) . . . . ?
C22 N17 C18 C19 0.24(18) . . . . ?
C16 N17 C18 C19 179.16(11) . . . . ?
C15 C14 C13 C12 0.30(19) . . . . ?
N9 C9A C4A C4 -177.07(11) . . . . ?
C1 C9A C4A C4 0.34(18) . . . . ?
N9 C9A C4A C4B 1.54(13) . . . . ?
C1 C9A C4A C4B 178.95(11) . . . . ?
N9 C8A C8 C7 178.37(11) . . . . ?
C4B C8A C8 C7 -1.16(17) . . . . ?
C8 C8A C4B C5 0.72(17) . . . . ?
N9 C8A C4B C5 -178.89(10) . . . . ?
C8 C8A C4B C4A 179.98(10) . . . . ?
N9 C8A C4B C4A 0.37(12) . . . . ?
C4 C4A C4B C5 -3.8(2) . . . . ?
C9A C4A C4B C5 177.93(13) . . . . ?
C4 C4A C4B C8A 177.11(14) . . . . ?
C9A C4A C4B C8A -1.16(13) . . . . ?
N9 C9A C1 C2 175.30(12) . . . . ?
C4A C9A C1 C2 -1.58(18) . . . . ?
C14 C13 C12 C11 -1.33(19) . . . . ?
C10 C11 C12 C13 0.97(17) . . . . ?
C16 C11 C12 C13 -176.41(11) . . . . ?
N17 C22 C21 C20 -1.0(2) . . . . ?
N17 C18 C19 C20 -1.4(2) . . . . ?
C22 C21 C20 C19 -0.1(2) . . . . ?
C18 C19 C20 C21 1.3(2) . . . . ?
C8A C4B C5 C6 0.10(18) . . . . ?
C4A C4B C5 C6 -178.91(13) . . . . ?
C8A C8 C7 C6 0.81(18) . . . . ?
C9A C4A C4 C3 1.03(19) . . . . ?
C4B C4A C4 C3 -177.10(14) . . . . ?
C4B C5 C6 C7 -0.4(2) . . . . ?
C8 C7 C6 C5 0.0(2) . . . . ?
C9A C1 C2 C3 1.5(2) . . . . ?
C4A C4 C3 C2 -1.1(2) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_kl1418
_database_code_depnum_ccdc_archive 'CCDC 2247115'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Lativan Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(Cl), 2(C32 H35 N2)'
_chemical_formula_sum            'C64 H70 Cl2 N4'
_chemical_formula_weight         966.14
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2702(7)
_cell_length_b                   12.6758(9)
_cell_length_c                   41.470(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.17(1)
_cell_angle_gamma                90
_cell_volume                     5398.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      70.0
_cell_measurement_theta_min      0.9
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prism '
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15044
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         81.290
_diffrn_reflns_theta_min         3.646
_diffrn_ambient_temperature      150.0(2)

# start Validation Reply Form
_vrf_PLAT084_kl1418              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Due to the static disorder and the poor quality of the crystals, 
the values of R-factors (R1 and wR2) are relatively high. 
;
# end Validation Reply Form


_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8527
_reflns_number_total             10487
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.1243
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1632P)²+19.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3593
_refine_ls_wR_factor_ref         0.3699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1(0.9) Cl1A(0.1) Cl2(0.9) Cl2A(0.1) C74(0.55) H74A(0.55)
 H74B(0.55) H74C(0.55) C75(0.55) H75A(0.55) H75B(0.55) H75C(0.55) C76(0.55)
 H76A(0.55) H76B(0.55) H76C(0.55) C81(0.45) H81A(0.45) H81B(0.45) H81C(0.45)
 C82(0.45) H82A(0.45) H82B(0.45) H82C(0.45) C83(0.45) H83A(0.45) H83B(0.45)
 H83C(0.45)
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C66(H66A,H66B)
3.b Me refined with riding coordinates:
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C81(H81A,H81B,
 H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C51(H51), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C78(H78A,H78B,H78C), C79(H79A,
 H79B,H79C), C80(H80A,H80B,H80C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cl1 Cl 1.01541(15) 0.35513(16) 0.77089(3) 0.0436(4) Uani 0.9 1 d . . P . .
Cl1A Cl 0.9832(15) -0.3354(16) 0.7282(4) 0.049(4) Uiso 0.1 1 d . . P . .
Cl2 Cl 0.99206(16) -0.27911(15) 0.72681(4) 0.0459(4) Uani 0.9 1 d . . P . .
Cl2A Cl 1.0129(19) 0.302(2) 0.7717(5) 0.063(5) Uiso 0.1 1 d . . P . .
C1 C 0.5850(5) 0.2516(4) 0.59041(12) 0.0383(11) Uani 1 1 d . . . . .
H1 H 0.586625 0.184160 0.600367 0.046 Uiso 1 1 calc R . . . .
C2 C 0.6652(5) 0.2749(5) 0.56418(12) 0.0399(11) Uani 1 1 d . . . . .
H2 H 0.721721 0.221936 0.556069 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6642(5) 0.3757(5) 0.54940(12) 0.0413(12) Uani 1 1 d . . . . .
C4 C 0.5784(5) 0.4511(5) 0.56021(13) 0.0406(12) Uani 1 1 d . . . . .
H4 H 0.575245 0.517973 0.549918 0.049 Uiso 1 1 calc R . . . .
C4A C 0.4951(5) 0.4301(4) 0.58633(12) 0.0383(11) Uani 1 1 d . . . . .
C4B C 0.3939(5) 0.4892(4) 0.60237(12) 0.0375(11) Uani 1 1 d . . . . .
C5 C 0.3350(5) 0.5876(5) 0.59649(15) 0.0458(13) Uani 1 1 d . . . . .
H5 H 0.368516 0.632624 0.580180 0.055 Uiso 1 1 calc R . . . .
C6 C 0.2266(5) 0.6196(4) 0.61472(16) 0.0461(13) Uani 1 1 d . . . . .
C7 C 0.1828(5) 0.5531(5) 0.63948(14) 0.0441(12) Uani 1 1 d . . . . .
H7 H 0.111594 0.575498 0.652327 0.053 Uiso 1 1 calc R . . . .
C8 C 0.2394(5) 0.4560(4) 0.64596(13) 0.0395(11) Uani 1 1 d . . . . .
H8 H 0.207582 0.412261 0.662792 0.047 Uiso 1 1 calc R . . . .
C8A C 0.3442(5) 0.4247(4) 0.62703(12) 0.0386(11) Uani 1 1 d . . . . .
N9 N 0.4151(4) 0.3290(4) 0.62746(10) 0.0387(10) Uani 1 1 d . . . . .
C9A C 0.5029(5) 0.3311(4) 0.60136(11) 0.0351(10) Uani 1 1 d . . . . .
C10 C 0.3849(5) 0.2400(4) 0.64624(12) 0.0355(10) Uani 1 1 d . . . . .
C11 C 0.4281(5) 0.2310(4) 0.67820(12) 0.0381(11) Uani 1 1 d . . . . .
C12 C 0.4002(5) 0.1388(5) 0.69535(13) 0.0444(12) Uani 1 1 d . . . . .
H12 H 0.428289 0.132398 0.717105 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3323(6) 0.0569(5) 0.68116(14) 0.0470(13) Uani 1 1 d . . . . .
H13 H 0.315126 -0.005659 0.693024 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2894(5) 0.0662(5) 0.64965(14) 0.0449(12) Uani 1 1 d . . . . .
H14 H 0.241343 0.010554 0.639923 0.054 Uiso 1 1 calc R . . . .
C15 C 0.3165(5) 0.1566(4) 0.63239(13) 0.0398(11) Uani 1 1 d . . . . .
H15 H 0.287994 0.162075 0.610638 0.048 Uiso 1 1 calc R . . . .
C16 C 0.5123(5) 0.3140(5) 0.69320(13) 0.0409(12) Uani 1 1 d . . . . .
H16A H 0.556667 0.282915 0.712180 0.049 Uiso 1 1 calc R . . . .
H16B H 0.580500 0.333866 0.677505 0.049 Uiso 1 1 calc R . . . .
N17 N 0.4441(4) 0.4120(4) 0.70373(10) 0.0392(10) Uani 1 1 d . . . . .
C18 C 0.3383(5) 0.4029(5) 0.72385(13) 0.0437(12) Uani 1 1 d . . . . .
H18 H 0.311449 0.335590 0.731413 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2715(6) 0.4929(6) 0.73292(14) 0.0530(15) Uani 1 1 d . . . . .
H19 H 0.197017 0.487272 0.746325 0.064 Uiso 1 1 calc R . . . .
C20 C 0.3127(6) 0.5907(6) 0.72259(16) 0.0586(17) Uani 1 1 d . . . . .
H20 H 0.266189 0.652318 0.728696 0.070 Uiso 1 1 calc R . . . .
C21 C 0.4226(6) 0.5988(6) 0.70317(16) 0.0548(15) Uani 1 1 d . . . . .
H21 H 0.454291 0.665823 0.696564 0.066 Uiso 1 1 calc R . . . .
C22 C 0.4844(5) 0.5072(5) 0.69375(14) 0.0451(13) Uani 1 1 d . . . . .
H22 H 0.557489 0.511623 0.679819 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7600(5) 0.4022(6) 0.52200(14) 0.0511(15) Uani 1 1 d . . . . .
C24 C 0.6837(7) 0.4419(7) 0.49231(16) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.624455 0.386411 0.484796 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.744768 0.459930 0.475066 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.633199 0.504586 0.498210 0.103 Uiso 1 1 calc GR . . . .
C25 C 0.8502(7) 0.4922(7) 0.5335(2) 0.074(2) Uani 1 1 d . . . . .
H25A H 0.797291 0.551931 0.540748 0.111 Uiso 1 1 calc GR . . . .
H25B H 0.905844 0.514752 0.515583 0.111 Uiso 1 1 calc GR . . . .
H25C H 0.904662 0.467118 0.551318 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.8456(7) 0.3091(6) 0.51195(16) 0.0626(19) Uani 1 1 d . . . . .
H26A H 0.901849 0.288669 0.530021 0.094 Uiso 1 1 calc GR . . . .
H26B H 0.899459 0.329666 0.493525 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.790192 0.249334 0.505856 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.1511(7) 0.7190(6) 0.6063(2) 0.070(2) Uani 1 1 d . . . . .
C28 C 0.2180(8) 0.7890(6) 0.5812(2) 0.072(2) Uani 1 1 d . . . . .
H28A H 0.303492 0.810853 0.589323 0.109 Uiso 1 1 calc GR . . . .
H28B H 0.164327 0.851516 0.577100 0.109 Uiso 1 1 calc GR . . . .
H28C H 0.228811 0.749248 0.561116 0.109 Uiso 1 1 calc GR . . . .
C29 C 0.1282(10) 0.7848(7) 0.6369(3) 0.102(4) Uani 1 1 d . . . . .
H29A H 0.052577 0.756991 0.648496 0.152 Uiso 1 1 calc GR . . . .
H29B H 0.112072 0.858425 0.630910 0.152 Uiso 1 1 calc GR . . . .
H29C H 0.205326 0.780870 0.650825 0.152 Uiso 1 1 calc GR . . . .
C30 C 0.0192(8) 0.6823(9) 0.5914(4) 0.131(6) Uani 1 1 d . . . . .
H30A H 0.036008 0.639825 0.572105 0.196 Uiso 1 1 calc GR . . . .
H30B H -0.032870 0.744220 0.585470 0.196 Uiso 1 1 calc GR . . . .
H30C H -0.028495 0.639907 0.607185 0.196 Uiso 1 1 calc GR . . . .
C51 C 1.0827(5) 0.2926(4) 0.58833(12) 0.0386(11) Uani 1 1 d . . . . .
H51 H 1.090200 0.361540 0.597112 0.046 Uiso 1 1 calc R . . . .
C52 C 1.1588(5) 0.2613(5) 0.56203(12) 0.0411(12) Uani 1 1 d . . . . .
H52 H 1.218645 0.310520 0.553183 0.049 Uiso 1 1 calc R . . . .
C53 C 1.1504(6) 0.1608(5) 0.54823(12) 0.0466(13) Uani 1 1 d . . . . .
C54 C 1.0608(5) 0.0897(5) 0.56152(13) 0.0423(12) Uani 1 1 d . . . . .
H54 H 1.053090 0.020741 0.552722 0.051 Uiso 1 1 calc R . . . .
C54A C 0.9823(5) 0.1193(4) 0.58773(12) 0.0375(11) Uani 1 1 d . . . . .
C54B C 0.8796(5) 0.0672(4) 0.60645(13) 0.0386(11) Uani 1 1 d . . . . .
C55 C 0.8159(5) -0.0305(5) 0.60459(15) 0.0461(13) Uani 1 1 d . . . . .
H55 H 0.841325 -0.080071 0.588617 0.055 Uiso 1 1 calc R . . . .
C56 C 0.7138(5) -0.0564(5) 0.62623(16) 0.0488(14) Uani 1 1 d . . . . .
C57 C 0.6785(5) 0.0198(5) 0.64949(14) 0.0448(12) Uani 1 1 d . . . . .
H57 H 0.610852 0.003633 0.664249 0.054 Uiso 1 1 calc R . . . .
C58 C 0.7380(5) 0.1157(4) 0.65154(13) 0.0379(11) Uani 1 1 d . . . . .
H58 H 0.710648 0.166272 0.667010 0.045 Uiso 1 1 calc R . . . .
C58A C 0.8414(5) 0.1384(4) 0.63014(12) 0.0353(10) Uani 1 1 d . . . . .
N59 N 0.9141(4) 0.2295(3) 0.62801(10) 0.0352(9) Uani 1 1 d . . . . .
C59A C 0.9974(5) 0.2209(4) 0.60103(12) 0.0365(11) Uani 1 1 d . . . . .
C60 C 0.8902(5) 0.3252(4) 0.64553(12) 0.0356(10) Uani 1 1 d . . . . .
C61 C 0.9367(5) 0.3368(4) 0.67695(12) 0.0370(11) Uani 1 1 d . . . . .
C62 C 0.9128(5) 0.4335(4) 0.69235(12) 0.0407(12) Uani 1 1 d . . . . .
H62 H 0.942996 0.443756 0.713798 0.049 Uiso 1 1 calc R . . . .
C63 C 0.8463(5) 0.5141(5) 0.67700(13) 0.0446(13) Uani 1 1 d . . . . .
H63 H 0.832524 0.579450 0.687683 0.054 Uiso 1 1 calc R . . . .
C64 C 0.8005(5) 0.4991(4) 0.64639(13) 0.0412(12) Uani 1 1 d . . . . .
H64 H 0.753392 0.553750 0.635893 0.049 Uiso 1 1 calc R . . . .
C65 C 0.8226(5) 0.4045(5) 0.63056(12) 0.0399(11) Uani 1 1 d . . . . .
H65 H 0.790737 0.394698 0.609242 0.048 Uiso 1 1 calc R . . . .
C66 C 1.0211(5) 0.2548(4) 0.69307(12) 0.0392(11) Uani 1 1 d . . . . .
H66A H 1.086831 0.229833 0.677414 0.047 Uiso 1 1 calc R . . . .
H66B H 1.068287 0.288234 0.711251 0.047 Uiso 1 1 calc R . . . .
N67 N 0.9472(4) 0.1617(4) 0.70554(10) 0.0392(10) Uani 1 1 d . . . . .
C68 C 0.8455(5) 0.1767(5) 0.72616(13) 0.0447(13) Uani 1 1 d . . . . .
H68 H 0.822738 0.246059 0.732718 0.054 Uiso 1 1 calc R . . . .
C69 C 0.7763(6) 0.0922(6) 0.73741(15) 0.0578(17) Uani 1 1 d . . . . .
H69 H 0.704780 0.103561 0.751464 0.069 Uiso 1 1 calc R . . . .
C70 C 0.8092(6) -0.0090(6) 0.72860(16) 0.0588(17) Uani 1 1 d . . . . .
H70 H 0.760642 -0.067833 0.736109 0.071 Uiso 1 1 calc R . . . .
C71 C 0.9166(6) -0.0228(5) 0.70821(18) 0.0580(17) Uani 1 1 d . . . . .
H71 H 0.944507 -0.091572 0.702266 0.070 Uiso 1 1 calc R . . . .
C72 C 0.9805(5) 0.0644(5) 0.69705(15) 0.0482(14) Uani 1 1 d . . . . .
H72 H 1.051400 0.055035 0.682665 0.058 Uiso 1 1 calc R . . . .
C73 C 1.2400(7) 0.1290(6) 0.51978(15) 0.0578(17) Uani 1 1 d . . . . .
C74 C 1.3338(13) 0.2188(13) 0.5092(3) 0.066(4) Uani 0.55 1 d . . P A 1
H74A H 1.378894 0.247041 0.528219 0.099 Uiso 0.55 1 calc R . P A 1
H74B H 1.397863 0.190741 0.494014 0.099 Uiso 0.55 1 calc R . P A 1
H74C H 1.283725 0.275183 0.498829 0.099 Uiso 0.55 1 calc R . P A 1
C75 C 1.1701(14) 0.0831(12) 0.4937(3) 0.077(3) Uani 0.55 1 d . . P A 1
H75A H 1.230855 0.064515 0.476406 0.116 Uiso 0.55 1 calc R . P A 1
H75B H 1.125241 0.019427 0.501131 0.116 Uiso 0.55 1 calc R . P A 1
H75C H 1.105951 0.133788 0.485481 0.116 Uiso 0.55 1 calc R . P A 1
C76 C 1.3403(15) 0.0428(15) 0.5332(4) 0.086(5) Uani 0.55 1 d . . P A 1
H76A H 1.389717 0.072747 0.551259 0.129 Uiso 0.55 1 calc R . P A 1
H76B H 1.292148 -0.019364 0.540574 0.129 Uiso 0.55 1 calc R . P A 1
H76C H 1.400332 0.022362 0.515982 0.129 Uiso 0.55 1 calc R . P A 1
C77 C 0.6459(6) -0.1649(5) 0.62790(17) 0.0553(15) Uani 1 1 d . . . . .
C78 C 0.6697(8) -0.2245(6) 0.59693(19) 0.0663(19) Uani 1 1 d . . . . .
H78A H 0.635114 -0.183804 0.578716 0.099 Uiso 1 1 calc GR . . . .
H78B H 0.625967 -0.293091 0.597898 0.099 Uiso 1 1 calc GR . . . .
H78C H 0.763467 -0.235097 0.594074 0.099 Uiso 1 1 calc GR . . . .
C79 C 0.7027(8) -0.2293(6) 0.6557(2) 0.070(2) Uani 1 1 d . . . . .
H79A H 0.793920 -0.246246 0.651102 0.105 Uiso 1 1 calc GR . . . .
H79B H 0.653036 -0.294814 0.658174 0.105 Uiso 1 1 calc GR . . . .
H79C H 0.697766 -0.188256 0.675688 0.105 Uiso 1 1 calc GR . . . .
C80 C 0.5055(7) -0.1544(6) 0.63471(17) 0.0611(17) Uani 1 1 d . . . . .
H80A H 0.493529 -0.129550 0.656878 0.092 Uiso 1 1 calc GR . . . .
H80B H 0.463013 -0.223136 0.632081 0.092 Uiso 1 1 calc GR . . . .
H80C H 0.466651 -0.103618 0.619683 0.092 Uiso 1 1 calc GR . . . .
C81 C 1.2192(19) 0.0113(16) 0.5098(5) 0.077(5) Uiso 0.45 1 d . . P A 2
H81A H 1.125793 -0.002912 0.507542 0.116 Uiso 0.45 1 calc R . P A 2
H81B H 1.262616 -0.002065 0.489178 0.116 Uiso 0.45 1 calc R . P A 2
H81C H 1.256083 -0.035056 0.526387 0.116 Uiso 0.45 1 calc R . P A 2
C82 C 1.174(2) 0.1847(18) 0.4886(5) 0.088(6) Uiso 0.45 1 d . . P A 2
H82A H 1.082542 0.162564 0.486825 0.132 Uiso 0.45 1 calc R . P A 2
H82B H 1.177896 0.261521 0.490972 0.132 Uiso 0.45 1 calc R . P A 2
H82C H 1.220676 0.163597 0.469071 0.132 Uiso 0.45 1 calc R . P A 2
C83 C 1.364(2) 0.156(2) 0.5234(7) 0.108(8) Uiso 0.45 1 d . . P A 2
H83A H 1.413421 0.133131 0.504531 0.162 Uiso 0.45 1 calc R . P A 2
H83B H 1.370434 0.232725 0.525692 0.162 Uiso 0.45 1 calc R . P A 2
H83C H 1.399160 0.121935 0.542796 0.162 Uiso 0.45 1 calc R . P A 2


_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
Cl1 Cl2A 0.68(2) . ?
Cl1A Cl2 0.722(19) . ?
C1 C2 1.398(7) . ?
C1 C9A 1.391(7) . ?
C2 C3 1.417(8) . ?
C3 C4 1.376(8) . ?
C3 C23 1.542(7) . ?
C4 C4A 1.408(7) . ?
C4A C4B 1.445(7) . ?
C4A C9A 1.404(7) . ?
C4B C5 1.408(8) . ?
C4B C8A 1.406(7) . ?
C5 C6 1.407(8) . ?
C6 C7 1.403(8) . ?
C6 C27 1.520(8) . ?
C7 C8 1.386(8) . ?
C8 C8A 1.392(7) . ?
C8A N9 1.415(7) . ?
N9 C9A 1.411(6) . ?
N9 C10 1.406(7) . ?
C10 C11 1.401(7) . ?
C10 C15 1.392(8) . ?
C11 C12 1.398(8) . ?
C11 C16 1.497(8) . ?
C12 C13 1.381(9) . ?
C13 C14 1.383(8) . ?
C14 C15 1.380(8) . ?
C16 N17 1.492(7) . ?
N17 C18 1.377(6) . ?
N17 C22 1.341(7) . ?
C18 C19 1.384(8) . ?
C19 C20 1.378(10) . ?
C20 C21 1.393(8) . ?
C21 C22 1.381(9) . ?
C23 C24 1.542(9) . ?
C23 C25 1.543(11) . ?
C23 C26 1.530(9) . ?
C27 C28 1.532(10) . ?
C27 C29 1.536(13) . ?
C27 C30 1.559(13) . ?
C51 C52 1.400(7) . ?
C51 C59A 1.369(7) . ?
C52 C53 1.400(9) . ?
C53 C54 1.402(8) . ?
C53 C73 1.552(7) . ?
C54 C54A 1.406(7) . ?
C54A C54B 1.469(7) . ?
C54A C59A 1.410(8) . ?
C54B C55 1.403(8) . ?
C54B C58A 1.392(7) . ?
C55 C56 1.420(8) . ?
C56 C57 1.414(8) . ?
C56 C77 1.543(9) . ?
C57 C58 1.363(8) . ?
C58 C58A 1.415(7) . ?
C58A N59 1.378(7) . ?
N59 C59A 1.415(6) . ?
N59 C60 1.436(6) . ?
C60 C61 1.394(7) . ?
C60 C65 1.369(8) . ?
C61 C62 1.403(7) . ?
C61 C66 1.509(7) . ?
C62 C63 1.383(8) . ?
C63 C64 1.366(8) . ?
C64 C65 1.385(8) . ?
C66 N67 1.496(7) . ?
N67 C68 1.364(6) . ?
N67 C72 1.328(8) . ?
C68 C69 1.368(9) . ?
C69 C70 1.377(11) . ?
C70 C71 1.403(10) . ?
C71 C72 1.367(8) . ?
C73 C74 1.554(15) . ?
C73 C75 1.422(15) . ?
C73 C76 1.600(17) . ?
C73 C81 1.56(2) . ?
C73 C82 1.62(2) . ?
C73 C83 1.32(3) . ?
C77 C78 1.511(9) . ?
C77 C79 1.528(11) . ?
C77 C80 1.476(9) . ?

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
C9A C1 C2 117.4(5) . . ?
C1 C2 C3 121.6(5) . . ?
C2 C3 C23 120.8(5) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 C23 120.0(5) . . ?
C3 C4 C4A 120.7(5) . . ?
C4 C4A C4B 134.1(5) . . ?
C9A C4A C4 118.4(5) . . ?
C9A C4A C4B 107.4(4) . . ?
C5 C4B C4A 133.5(5) . . ?
C8A C4B C4A 107.3(5) . . ?
C8A C4B C5 119.0(5) . . ?
C6 C5 C4B 120.1(5) . . ?
C5 C6 C27 121.3(6) . . ?
C7 C6 C5 118.4(5) . . ?
C7 C6 C27 120.1(5) . . ?
C8 C7 C6 122.7(5) . . ?
C7 C8 C8A 117.9(5) . . ?
C4B C8A N9 108.6(4) . . ?
C8 C8A C4B 121.8(5) . . ?
C8 C8A N9 129.5(5) . . ?
C9A N9 C8A 107.7(4) . . ?
C10 N9 C8A 125.5(4) . . ?
C10 N9 C9A 125.6(4) . . ?
C1 C9A C4A 122.4(4) . . ?
C1 C9A N9 128.8(5) . . ?
C4A C9A N9 108.8(4) . . ?
C11 C10 N9 121.3(5) . . ?
C15 C10 N9 119.5(5) . . ?
C15 C10 C11 119.1(5) . . ?
C10 C11 C16 121.1(5) . . ?
C12 C11 C10 119.0(5) . . ?
C12 C11 C16 119.7(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 119.8(5) . . ?
C15 C14 C13 119.8(6) . . ?
C14 C15 C10 121.2(5) . . ?
N17 C16 C11 115.9(4) . . ?
C18 N17 C16 118.6(5) . . ?
C22 N17 C16 120.8(4) . . ?
C22 N17 C18 120.5(5) . . ?
N17 C18 C19 119.2(6) . . ?
C20 C19 C18 120.3(5) . . ?
C19 C20 C21 119.7(6) . . ?
C22 C21 C20 118.4(6) . . ?
N17 C22 C21 121.8(5) . . ?
C3 C23 C24 109.6(5) . . ?
C3 C23 C25 108.5(5) . . ?
C24 C23 C25 107.9(6) . . ?
C26 C23 C3 113.6(5) . . ?
C26 C23 C24 109.0(6) . . ?
C26 C23 C25 108.0(6) . . ?
C6 C27 C28 114.0(6) . . ?
C6 C27 C29 109.9(7) . . ?
C6 C27 C30 106.6(7) . . ?
C28 C27 C29 108.5(7) . . ?
C28 C27 C30 107.0(8) . . ?
C29 C27 C30 110.8(8) . . ?
C59A C51 C52 118.1(5) . . ?
C53 C52 C51 122.8(5) . . ?
C52 C53 C54 117.7(5) . . ?
C52 C53 C73 120.8(6) . . ?
C54 C53 C73 121.5(6) . . ?
C53 C54 C54A 120.7(5) . . ?
C54 C54A C54B 134.7(5) . . ?
C54 C54A C59A 118.9(5) . . ?
C59A C54A C54B 106.4(4) . . ?
C55 C54B C54A 134.7(5) . . ?
C58A C54B C54A 106.6(5) . . ?
C58A C54B C55 118.6(5) . . ?
C54B C55 C56 121.0(5) . . ?
C55 C56 C77 124.7(5) . . ?
C57 C56 C55 117.6(5) . . ?
C57 C56 C77 117.5(5) . . ?
C58 C57 C56 122.5(5) . . ?
C57 C58 C58A 118.6(5) . . ?
C54B C58A C58 121.6(5) . . ?
N59 C58A C54B 110.2(4) . . ?
N59 C58A C58 128.2(5) . . ?
C58A N59 C59A 108.4(4) . . ?
C58A N59 C60 125.6(4) . . ?
C59A N59 C60 124.8(4) . . ?
C51 C59A C54A 121.7(5) . . ?
C51 C59A N59 130.0(5) . . ?
C54A C59A N59 108.3(4) . . ?
C61 C60 N59 120.2(5) . . ?
C65 C60 N59 118.6(5) . . ?
C65 C60 C61 121.2(5) . . ?
C60 C61 C62 117.2(5) . . ?
C60 C61 C66 122.4(5) . . ?
C62 C61 C66 120.1(5) . . ?
C63 C62 C61 121.5(5) . . ?
C64 C63 C62 119.5(5) . . ?
C63 C64 C65 120.3(5) . . ?
C60 C65 C64 120.2(5) . . ?
N67 C66 C61 113.9(4) . . ?
C68 N67 C66 119.8(5) . . ?
C72 N67 C66 120.6(4) . . ?
C72 N67 C68 119.6(5) . . ?
N67 C68 C69 120.3(6) . . ?
C68 C69 C70 120.7(6) . . ?
C69 C70 C71 118.1(6) . . ?
C72 C71 C70 118.8(7) . . ?
N67 C72 C71 122.5(6) . . ?
C53 C73 C74 113.1(7) . . ?
C53 C73 C76 107.2(7) . . ?
C53 C73 C81 111.6(9) . . ?
C53 C73 C82 104.2(9) . . ?
C74 C73 C76 101.5(10) . . ?
C75 C73 C53 112.7(7) . . ?
C75 C73 C74 113.4(9) . . ?
C75 C73 C76 108.0(10) . . ?
C81 C73 C82 98.5(12) . . ?
C83 C73 C53 114.7(13) . . ?
C83 C73 C81 114.0(15) . . ?
C83 C73 C82 112.3(16) . . ?
C78 C77 C56 109.4(6) . . ?
C78 C77 C79 108.2(6) . . ?
C79 C77 C56 109.8(6) . . ?
C80 C77 C56 111.8(5) . . ?
C80 C77 C78 111.6(6) . . ?
C80 C77 C79 106.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_KL1421A
_database_code_depnum_ccdc_archive 'CCDC 2247114'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Lativan Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-01-26
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         '2(C26 H23 N2), 2(C H3 O3 S)'
_chemical_formula_sum            'C54 H52 N4 O6 S2'
_chemical_formula_weight         917.17
_chemical_oxdiff_formula         'C108 H104 N8 O12 S4'
_chemical_oxdiff_usercomment     'from Kaspars'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   13.3101(3)
_cell_length_b                   13.4723(5)
_cell_length_c                   13.9252(3)
_cell_angle_alpha                101.733(3)
_cell_angle_beta                 102.111(2)
_cell_angle_gamma                100.527(3)
_cell_volume                     2323.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18255
_cell_measurement_temperature    150.0(4)
_cell_measurement_theta_max      79.8150
_cell_measurement_theta_min      3.3410
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.98071
_exptl_absorpt_correction_T_min  0.74473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3110
_exptl_crystal_F_000             968
_exptl_crystal_description       'Prism '
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12221
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         81.47
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9656
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  25.00   0.50    0.37    --  -47.63  85.00 -54.00  166
  2  ω    -13.00  72.00   0.50    0.37    --   47.63 -85.00-174.00  170
  3  ω    -93.00 -68.00   0.50    1.60    --  -91.75  85.00 -54.00   50
  4  ω   -129.00-103.00   0.50    1.60    --  -91.75 -85.00-174.00   52
  5  ω     79.00 130.00   0.50    1.60    --  113.25 -85.00-174.00  102
  6  ω    101.00 157.00   0.50    1.60    --  113.25  85.00 -54.00  112
  7  ω   -119.00 -89.00   0.50    0.37    --  -47.63 -77.00 -60.00   60
  8  ω   -114.00 -88.00   0.50    0.37    --  -47.63 -77.00  60.00   52
  9  ω   -116.00 -88.00   0.50    0.37    --  -47.63-125.00 -90.00   56
 10  ω   -119.00 -88.00   0.50    0.37    --  -47.63 -77.00-120.00   62
 11  ω    -25.00   5.00   0.50    0.37    --   47.63 -19.00-120.00   60
 12  ω    -23.00  42.00   0.50    0.37    --   47.63 -38.00  90.00  130
 13  ω     37.00  95.00   0.50    0.37    --   47.63-125.00 150.00  116
 14  ω    -24.00  38.00   0.50    0.37    --   47.63 -19.00 120.00  124
 15  ω      9.00  39.00   0.50    0.37    --   47.63 -19.00-120.00   60
 16  ω    -55.00 -30.00   0.50    1.60    --  -91.75  45.00 -60.00   50
 17  ω    -43.00 -17.00   0.50    1.60    --  -91.75  30.00  90.00   52
 18  ω    -44.00 -18.00   0.50    1.60    --  -91.75  30.00 120.00   52
 19  ω     43.00 106.00   0.50    1.60    --  113.25-102.00  60.61  126
 20  ω     77.00 131.00   0.50    1.60    --  113.25-152.00-119.93  108
 21  ω     45.00  89.00   0.50    1.60    --  113.25 -77.00 120.00   88
 22  ω    101.00 166.00   0.50    1.60    --  113.25  30.00  30.00  130
 23  ω     70.00 103.00   0.50    1.60    --  113.25 -94.00 120.00   66
 24  ω     42.00 104.00   0.50    1.60    --  113.25-125.00  60.00  124
 25  ω     42.00  68.00   0.50    1.60    --  113.25 -61.00 -30.00   52
 26  ω     66.00 125.00   0.50    1.60    --  113.25-143.00 -52.49  118
 27  ω     43.00  68.00   0.50    1.60    --  113.25 -61.00 120.00   50
 28  ω     47.00 108.00   0.50    1.60    --  113.25-106.00 -19.29  122
 29  ω     43.00 105.00   0.50    1.60    --  113.25 -94.00  90.00  124
 30  ω    103.00 155.00   0.50    1.60    --  113.25  30.00 -60.00  104
 31  ω    102.00 177.00   0.50    1.60    --  113.25  45.00 -60.00  150
 32  ω    114.00 141.00   0.50    1.60    --  113.25  30.00 120.00   54
 33  ω    101.00 176.00   0.50    1.60    --  113.25  45.00-180.00  150
 34  ω     46.00  77.00   0.50    1.60    --  113.25 -77.00 -60.00   62
 35  ω    153.00 178.00   0.50    1.60    --  113.25  77.00  30.00   50
 36  ω     77.00 106.00   0.50    1.60    --  113.25 -94.00  60.00   58
 37  ω    100.00 133.00   0.50    1.60    --  113.25  15.00 120.00   66
 38  ω    153.00 178.00   0.50    1.60    --  113.25  15.00-120.00   50
 39  ω     94.00 127.00   0.50    1.60    --  113.25  77.00  30.00   66
 40  ω    109.00 175.00   0.50    1.60    --  113.25  45.00 120.00  132
 41  ω     53.00 104.00   0.50    1.60    --  113.25 -94.00 -90.00  102
 42  ω    132.00 168.00   0.50    1.60    --  113.25 125.00 120.00   72
 43  ω    148.00 176.00   0.50    1.60    --  113.25  15.00 -90.00   56
 44  ω     55.00  98.00   0.50    1.60    --  113.25 -94.00 -60.00   86
 45  ω     60.00 105.00   0.50    1.60    --  113.25-103.00-152.54   90
 46  ω    118.00 148.00   0.50    1.60    --  113.25  30.00-180.00   60
 47  ω    100.00 135.00   0.50    1.60    --  113.25  15.00 -90.00   70
 48  ω     65.00  96.00   0.50    1.60    --  113.25-125.00-180.00   62
 49  ω    101.00 161.00   0.50    1.60    --  113.25 125.00-180.00  120
 50  ω     75.00 103.00   0.50    1.60    --  113.25 -94.00 -30.00   56
 51  ω     42.00  71.00   0.50    1.60    --  113.25 -77.00-150.00   58
 52  ω     45.00  74.00   0.50    1.60    --  113.25 -77.00  90.00   58
 53  ω     60.00 106.00   0.50    1.60    --  113.25 -94.00   0.00   92
 54  ω     74.00 100.00   0.50    1.60    --  113.25 -94.00  30.00   52
 55  ω     42.00 109.00   0.50    1.60    --  113.25-125.00-120.00  134
 56  ω     71.00  96.00   0.50    1.60    --  113.25-125.00 150.00   50
 57  ω     42.00  67.00   0.50    1.60    --  113.25 -61.00-150.00   50
 58  ω    102.00 175.00   0.50    1.60    --  113.25  45.00   0.00  146
 59  ω     60.00 118.00   0.50    1.60    --  113.25 -88.00-133.11  116
 60  ω    105.00 132.00   0.50    1.60    --  113.25  15.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0334952000
_diffrn_orient_matrix_UB_12      -0.1194334000
_diffrn_orient_matrix_UB_13      -0.0415004000
_diffrn_orient_matrix_UB_21      -0.0757319000
_diffrn_orient_matrix_UB_22      0.0125149000
_diffrn_orient_matrix_UB_23      -0.0945454000
_diffrn_orient_matrix_UB_31      0.0893235000
_diffrn_orient_matrix_UB_32      0.0044008000
_diffrn_orient_matrix_UB_33      -0.0548236000
_diffrn_oxdiff_digest_frames     
;
01c0235166c490b9bdefaf65328e5fa971000371d22
;
_diffrn_oxdiff_digest_hkl        
;
015762b69faf85bf42be4b8fe4a0fc6a16d3c6
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                8331
_reflns_number_total             9918
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)

# start Validation Reply Form
_vrf_PLAT097_KL1421A             
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.90 eA-3 
RESPONSE: The crystal quality was not good. 
;
# end Validation Reply Form

_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.9035
_refine_diff_density_min         -0.6762
_refine_diff_density_rms         0.1551
_refine_ls_d_res_high            0.7795
_refine_ls_d_res_low             13.1779
_refine_ls_goodness_of_fit_ref   1.1020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    90
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9918
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.1020
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1155P)²+8.7604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.2908
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C66(H66a,H66b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C51(H51), C52(H52),
  C54(H54), C55(H55), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
2.c Idealised Me refined as rotating group:
 C23(H23a,H23b,H23c), C24(H24a,H24b,H24c), C1A(H1Aa,H1Ab,H1Ac), C73(H73a,H73b,
 H73c), C74(H74a,H74b,H74c), C2A(H2Aa,H2Ab,H2Ac)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
C1 C 0.2446(4) 0.4134(4) 0.8540(3) 0.0346(9) Uani 1.000000 .
H1 H 0.3126(4) 0.3992(4) 0.8599(3) 0.0415(11) Uiso 1.000000 R
C2 C 0.2324(4) 0.5131(4) 0.8865(3) 0.0377(10) Uani 1.000000 .
H2 H 0.2938(4) 0.5685(4) 0.9150(3) 0.0452(12) Uiso 1.000000 R
C3 C 0.1330(4) 0.5359(4) 0.8792(4) 0.0381(10) Uani 1.000000 .
C4 C 0.0427(4) 0.4560(4) 0.8407(4) 0.0384(10) Uani 1.000000 .
H4 H -0.0249(4) 0.4705(4) 0.8382(4) 0.0460(12) Uiso 1.000000 R
C4A C 0.0512(4) 0.3541(3) 0.8057(3) 0.0321(9) Uani 1.000000 .
C4B C -0.0239(4) 0.2554(3) 0.7577(3) 0.0328(9) Uani 1.000000 .
C5 C -0.1348(4) 0.2246(4) 0.7330(4) 0.0392(10) Uani 1.000000 .
H5 H -0.1750(4) 0.2745(4) 0.7475(4) 0.0470(12) Uiso 1.000000 R
C6 C -0.1850(4) 0.1210(4) 0.6874(4) 0.0415(11) Uani 1.000000 .
C7 C -0.1248(4) 0.0486(4) 0.6656(4) 0.0437(11) Uani 1.000000 .
H7 H -0.1601(4) -0.0222(4) 0.6340(4) 0.0525(13) Uiso 1.000000 R
C8 C -0.0155(4) 0.0762(4) 0.6883(3) 0.0381(10) Uani 1.000000 .
H8 H 0.0243(4) 0.0261(4) 0.6723(3) 0.0458(12) Uiso 1.000000 R
C8A C 0.0337(4) 0.1801(4) 0.7356(3) 0.0331(9) Uani 1.000000 .
N9 N 0.1415(3) 0.2289(3) 0.7689(3) 0.0335(8) Uani 1.000000 .
C9A C 0.1527(4) 0.3345(4) 0.8120(3) 0.0323(9) Uani 1.000000 .
C10 C 0.2285(3) 0.1827(3) 0.7586(3) 0.0311(9) Uani 1.000000 .
C11 C 0.2629(3) 0.1745(3) 0.6700(3) 0.0285(8) Uani 1.000000 .
C12 C 0.3485(4) 0.1298(3) 0.6627(3) 0.0329(9) Uani 1.000000 .
H12 H 0.3720(4) 0.1221(3) 0.6023(3) 0.0395(11) Uiso 1.000000 R
C13 C 0.3996(4) 0.0964(3) 0.7439(4) 0.0366(10) Uani 1.000000 .
H13 H 0.4576(4) 0.0656(3) 0.7384(4) 0.0439(11) Uiso 1.000000 R
C14 C 0.3668(4) 0.1075(4) 0.8316(4) 0.0420(11) Uani 1.000000 .
H14 H 0.4031(4) 0.0861(4) 0.8872(4) 0.0504(13) Uiso 1.000000 R
C15 C 0.2809(4) 0.1499(4) 0.8390(4) 0.0415(11) Uani 1.000000 .
H15 H 0.2577(4) 0.1567(4) 0.8996(4) 0.0499(13) Uiso 1.000000 R
C16 C 0.2101(4) 0.2131(3) 0.5829(3) 0.0308(9) Uani 1.000000 .
H16a H 0.2337(4) 0.1856(3) 0.5221(3) 0.0370(10) Uiso 1.000000 R
H16b H 0.1326(4) 0.1860(3) 0.5672(3) 0.0370(10) Uiso 1.000000 R
N17 N 0.2350(3) 0.3306(3) 0.6063(2) 0.0291(7) Uani 1.000000 .
C18 C 0.3375(4) 0.3821(4) 0.6260(3) 0.0340(9) Uani 1.000000 .
H18 H 0.3916(4) 0.3447(4) 0.6280(3) 0.0408(11) Uiso 1.000000 R
C19 C 0.3624(4) 0.4881(4) 0.6430(4) 0.0395(10) Uani 1.000000 .
H19 H 0.4339(4) 0.5248(4) 0.6564(4) 0.0474(12) Uiso 1.000000 R
C20 C 0.2823(4) 0.5427(4) 0.6408(4) 0.0431(11) Uani 1.000000 .
H20 H 0.2991(4) 0.6166(4) 0.6531(4) 0.0517(14) Uiso 1.000000 R
C21 C 0.1801(4) 0.4887(4) 0.6209(3) 0.0407(11) Uani 1.000000 .
H21 H 0.1249(4) 0.5248(4) 0.6187(3) 0.0488(13) Uiso 1.000000 R
C22 C 0.1568(4) 0.3810(4) 0.6039(3) 0.0338(9) Uani 1.000000 .
H22 H 0.0857(4) 0.3431(4) 0.5906(3) 0.0405(11) Uiso 1.000000 R
C23 C 0.1259(5) 0.6479(4) 0.9142(5) 0.0522(13) Uani 1.000000 .
H23a H 0.1876(19) 0.6856(10) 0.970(2) 0.078(2) Uiso 1.000000 GR
H23b H 0.124(4) 0.6813(11) 0.8578(11) 0.078(2) Uiso 1.000000 GR
H23c H 0.0613(19) 0.6492(4) 0.937(3) 0.078(2) Uiso 1.000000 GR
C24 C -0.3044(5) 0.0862(5) 0.6617(6) 0.0612(16) Uani 1.000000 .
H24a H -0.3255(5) 0.059(4) 0.7163(19) 0.092(2) Uiso 1.000000 GR
H24b H -0.3353(5) 0.1458(10) 0.654(4) 0.092(2) Uiso 1.000000 GR
H24c H -0.3296(6) 0.032(3) 0.598(2) 0.092(2) Uiso 1.000000 GR
C1A C -0.1838(5) 0.1168(5) 0.4036(7) 0.0688(19) Uani 1.000000 .
H1Aa H -0.184(3) 0.0656(14) 0.343(2) 0.103(3) Uiso 1.000000 GR
H1Ab H -0.161(3) 0.091(2) 0.464(2) 0.103(3) Uiso 1.000000 GR
H1Ac H -0.2553(9) 0.1277(10) 0.399(4) 0.103(3) Uiso 1.000000 GR
S1A S -0.09498(8) 0.23702(8) 0.41442(8) 0.0338(3) Uani 1.000000 .
O1A O 0.0055(3) 0.2089(3) 0.4186(3) 0.0419(8) Uani 1.000000 .
O2A O -0.0947(4) 0.3083(4) 0.5063(3) 0.0640(12) Uani 1.000000 .
O3A O -0.1328(3) 0.2707(3) 0.3238(3) 0.0548(10) Uani 1.000000 .
C51 C 0.6681(4) 0.8863(4) 0.8914(3) 0.0367(10) Uani 1.000000 .
H51 H 0.7271(4) 0.9411(4) 0.8975(3) 0.0441(12) Uiso 1.000000 R
C52 C 0.5673(4) 0.9036(4) 0.8836(4) 0.0420(11) Uani 1.000000 .
H52 H 0.5581(4) 0.9720(4) 0.8848(4) 0.0504(13) Uiso 1.000000 R
C53 C 0.4780(4) 0.8236(4) 0.8738(4) 0.0444(11) Uani 1.000000 .
C54 C 0.4911(4) 0.7236(4) 0.8700(4) 0.0405(10) Uani 1.000000 .
H54 H 0.4314(4) 0.6686(4) 0.8614(4) 0.0486(13) Uiso 1.000000 R
C54A C 0.5912(4) 0.7024(4) 0.8786(3) 0.0351(9) Uani 1.000000 .
C54B C 0.6303(4) 0.6094(4) 0.8785(3) 0.0355(9) Uani 1.000000 .
C55 C 0.5826(4) 0.5048(4) 0.8653(4) 0.0415(11) Uani 1.000000 .
H55 H 0.5085(4) 0.4842(4) 0.8570(4) 0.0498(13) Uiso 1.000000 R
C56 C 0.6424(4) 0.4305(4) 0.8641(4) 0.0430(11) Uani 1.000000 .
C57 C 0.7525(4) 0.4643(4) 0.8795(3) 0.0405(11) Uani 1.000000 .
H57 H 0.7940(4) 0.4139(4) 0.8792(3) 0.0486(13) Uiso 1.000000 R
C58 C 0.8024(4) 0.5668(4) 0.8948(3) 0.0361(9) Uani 1.000000 .
H58 H 0.8769(4) 0.5877(4) 0.9064(3) 0.0433(11) Uiso 1.000000 R
C58A C 0.7400(4) 0.6393(4) 0.8927(3) 0.0328(9) Uani 1.000000 .
N59 N 0.7697(3) 0.7458(3) 0.8993(3) 0.0321(8) Uani 1.000000 .
C59A C 0.6792(3) 0.7849(4) 0.8899(3) 0.0317(9) Uani 1.000000 .
C60 C 0.8761(3) 0.8013(3) 0.9121(3) 0.0280(8) Uani 1.000000 .
C61 C 0.9104(3) 0.8180(3) 0.8280(3) 0.0282(8) Uani 1.000000 .
C62 C 1.0153(4) 0.8697(3) 0.8427(3) 0.0328(9) Uani 1.000000 .
H62 H 1.0401(4) 0.8822(3) 0.7861(3) 0.0393(11) Uiso 1.000000 R
C63 C 1.0838(4) 0.9031(4) 0.9385(4) 0.0365(10) Uani 1.000000 .
H63 H 1.1550(4) 0.9385(4) 0.9474(4) 0.0438(11) Uiso 1.000000 R
C64 C 1.0484(4) 0.8850(4) 1.0220(3) 0.0368(10) Uani 1.000000 .
H64 H 1.0955(4) 0.9073(4) 1.0879(3) 0.0441(12) Uiso 1.000000 R
C65 C 0.9449(4) 0.8345(4) 1.0086(3) 0.0351(9) Uani 1.000000 .
H65 H 0.9204(4) 0.8222(4) 1.0654(3) 0.0422(11) Uiso 1.000000 R
C66 C 0.8377(3) 0.7806(3) 0.7225(3) 0.0306(8) Uani 1.000000 .
H66a H 0.7720(3) 0.8051(3) 0.7222(3) 0.0367(10) Uiso 1.000000 R
H66b H 0.8723(3) 0.8111(3) 0.6753(3) 0.0367(10) Uiso 1.000000 R
N67 N 0.8105(3) 0.6643(3) 0.6863(2) 0.0289(7) Uani 1.000000 .
C68 C 0.8891(3) 0.6142(3) 0.6783(3) 0.0314(9) Uani 1.000000 .
H68 H 0.9606(3) 0.6528(3) 0.6984(3) 0.0377(10) Uiso 1.000000 R
C69 C 0.8658(4) 0.5079(4) 0.6413(3) 0.0382(10) Uani 1.000000 .
H69 H 0.9205(4) 0.4727(4) 0.6342(3) 0.0458(12) Uiso 1.000000 R
C70 C 0.7611(4) 0.4526(4) 0.6145(3) 0.0404(11) Uani 1.000000 .
H70 H 0.7438(4) 0.3787(4) 0.5908(3) 0.0485(13) Uiso 1.000000 R
C71 C 0.6827(4) 0.5049(4) 0.6222(3) 0.0413(11) Uani 1.000000 .
H71 H 0.6108(4) 0.4675(4) 0.6022(3) 0.0496(13) Uiso 1.000000 R
C72 C 0.7088(4) 0.6122(4) 0.6592(3) 0.0336(9) Uani 1.000000 .
H72 H 0.6550(4) 0.6487(4) 0.6655(3) 0.0403(11) Uiso 1.000000 R
C73 C 0.3699(5) 0.8455(5) 0.8661(5) 0.0594(15) Uani 1.000000 .
H73a H 0.3376(17) 0.845(4) 0.7958(9) 0.089(2) Uiso 1.000000 GR
H73b H 0.3253(13) 0.792(2) 0.887(4) 0.089(2) Uiso 1.000000 GR
H73c H 0.3764(6) 0.9142(18) 0.910(3) 0.089(2) Uiso 1.000000 GR
C74 C 0.5918(6) 0.3175(4) 0.8468(5) 0.0596(16) Uani 1.000000 .
H74a H 0.525(2) 0.3107(4) 0.866(4) 0.089(2) Uiso 1.000000 GR
H74b H 0.579(4) 0.2824(9) 0.7749(8) 0.089(2) Uiso 1.000000 GR
H74c H 0.6390(18) 0.2854(10) 0.888(3) 0.089(2) Uiso 1.000000 GR
C2A C 0.4602(6) 0.8476(6) 0.5938(6) 0.075(2) Uani 1.000000 .
H2Aa H 0.489(4) 0.866(4) 0.6676(7) 0.112(3) Uiso 1.000000 GR
H2Ab H 0.474(4) 0.9099(19) 0.568(4) 0.112(3) Uiso 1.000000 GR
H2Ac H 0.3837(8) 0.8187(18) 0.577(4) 0.112(3) Uiso 1.000000 GR
S2A S 0.52088(8) 0.75425(8) 0.53768(8) 0.0317(3) Uani 1.000000 .
O4A O 0.6330(2) 0.8016(3) 0.5668(2) 0.0381(7) Uani 1.000000 .
O5A O 0.4752(3) 0.7318(3) 0.4296(3) 0.0449(8) Uani 1.000000 .
O6A O 0.4954(3) 0.6650(3) 0.5789(3) 0.0550(10) Uani 1.000000 .


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
C1 C2 1.378(7) . ?
C1 C9A 1.393(7) . ?
C2 C3 1.399(7) . ?
C3 C4 1.383(7) . ?
C3 C23 1.515(7) . ?
C4 C4A 1.393(6) . ?
C4A C4B 1.446(6) . ?
C4A C9A 1.411(6) . ?
C4B C5 1.404(7) . ?
C4B C8A 1.404(6) . ?
C5 C6 1.385(7) . ?
C6 C7 1.399(7) . ?
C6 C24 1.514(8) . ?
C7 C8 1.384(7) . ?
C8 C8A 1.389(7) . ?
C8A N9 1.399(6) . ?
N9 C9A 1.394(6) . ?
N9 C10 1.431(5) . ?
C10 C11 1.393(6) . ?
C10 C15 1.386(6) . ?
C11 C12 1.396(6) . ?
C11 C16 1.506(6) . ?
C12 C13 1.392(6) . ?
C13 C14 1.370(7) . ?
C14 C15 1.382(7) . ?
C16 N17 1.508(5) . ?
N17 C18 1.356(6) . ?
N17 C22 1.341(6) . ?
C18 C19 1.364(7) . ?
C19 C20 1.400(8) . ?
C20 C21 1.362(8) . ?
C21 C22 1.387(7) . ?
C1A S1A 1.780(6) . ?
S1A O1A 1.448(3) . ?
S1A O2A 1.433(4) . ?
S1A O3A 1.450(4) . ?
C51 C52 1.389(7) . ?
C51 C59A 1.397(7) . ?
C52 C53 1.414(7) . ?
C53 C54 1.381(8) . ?
C53 C73 1.507(8) . ?
C54 C54A 1.400(7) . ?
C54A C54B 1.441(7) . ?
C54A C59A 1.416(6) . ?
C54B C55 1.393(6) . ?
C54B C58A 1.402(6) . ?
C55 C56 1.388(8) . ?
C56 C57 1.410(8) . ?
C56 C74 1.495(7) . ?
C57 C58 1.370(7) . ?
C58 C58A 1.393(7) . ?
C58A N59 1.396(6) . ?
N59 C59A 1.392(6) . ?
N59 C60 1.432(5) . ?
C60 C61 1.387(6) . ?
C60 C65 1.391(6) . ?
C61 C62 1.394(6) . ?
C61 C66 1.507(5) . ?
C62 C63 1.381(6) . ?
C63 C64 1.391(7) . ?
C64 C65 1.376(7) . ?
C66 N67 1.495(5) . ?
N67 C68 1.356(6) . ?
N67 C72 1.341(6) . ?
C68 C69 1.372(6) . ?
C69 C70 1.387(7) . ?
C70 C71 1.371(8) . ?
C71 C72 1.384(7) . ?
C2A S2A 1.756(6) . ?
S2A O4A 1.446(3) . ?
S2A O5A 1.446(3) . ?
S2A O6A 1.450(4) . ?

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
C9A C1 C2 117.0(4) . . ?
C3 C2 C1 122.5(4) . . ?
C4 C3 C2 119.7(4) . . ?
C23 C3 C2 119.4(5) . . ?
C23 C3 C4 120.9(5) . . ?
C4A C4 C3 119.7(5) . . ?
C4B C4A C4 134.4(4) . . ?
C9A C4A C4 119.0(4) . . ?
C9A C4A C4B 106.6(4) . . ?
C5 C4B C4A 133.4(4) . . ?
C8A C4B C4A 107.5(4) . . ?
C8A C4B C5 119.1(4) . . ?
C6 C5 C4B 119.6(4) . . ?
C7 C6 C5 119.6(5) . . ?
C24 C6 C5 120.3(5) . . ?
C24 C6 C7 120.1(5) . . ?
C8 C7 C6 122.4(5) . . ?
C8A C8 C7 117.3(4) . . ?
C8 C8A C4B 122.1(4) . . ?
N9 C8A C4B 108.3(4) . . ?
N9 C8A C8 129.6(4) . . ?
C9A N9 C8A 108.8(4) . . ?
C10 N9 C8A 127.4(4) . . ?
C10 N9 C9A 123.7(4) . . ?
C4A C9A C1 122.0(4) . . ?
N9 C9A C1 129.2(4) . . ?
N9 C9A C4A 108.7(4) . . ?
C11 C10 N9 120.3(4) . . ?
C15 C10 N9 119.4(4) . . ?
C15 C10 C11 120.3(4) . . ?
C12 C11 C10 118.9(4) . . ?
C16 C11 C10 121.5(4) . . ?
C16 C11 C12 119.6(4) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.5(4) . . ?
C15 C14 C13 120.0(4) . . ?
C14 C15 C10 120.2(4) . . ?
N17 C16 C11 112.1(3) . . ?
C18 N17 C16 117.9(4) . . ?
C22 N17 C16 120.2(4) . . ?
C22 N17 C18 121.8(4) . . ?
C19 C18 N17 119.5(4) . . ?
C20 C19 C18 119.9(5) . . ?
C21 C20 C19 119.2(5) . . ?
C22 C21 C20 119.8(5) . . ?
C21 C22 N17 119.8(4) . . ?
O1A S1A C1A 103.4(3) . . ?
O2A S1A C1A 107.7(3) . . ?
O2A S1A O1A 112.4(2) . . ?
O3A S1A C1A 106.5(3) . . ?
O3A S1A O1A 112.6(2) . . ?
O3A S1A O2A 113.5(3) . . ?
C59A C51 C52 117.2(4) . . ?
C53 C52 C51 122.8(5) . . ?
C54 C53 C52 118.6(5) . . ?
C73 C53 C52 121.3(5) . . ?
C73 C53 C54 120.1(5) . . ?
C54A C54 C53 120.8(5) . . ?
C54B C54A C54 134.0(4) . . ?
C59A C54A C54 119.0(4) . . ?
C59A C54A C54B 107.0(4) . . ?
C55 C54B C54A 134.1(5) . . ?
C58A C54B C54A 106.7(4) . . ?
C58A C54B C55 119.2(5) . . ?
C56 C55 C54B 120.6(5) . . ?
C57 C56 C55 118.1(4) . . ?
C74 C56 C55 121.2(5) . . ?
C74 C56 C57 120.7(5) . . ?
C58 C57 C56 122.8(5) . . ?
C58A C58 C57 117.8(5) . . ?
C58 C58A C54B 121.4(4) . . ?
N59 C58A C54B 109.4(4) . . ?
N59 C58A C58 129.1(4) . . ?
C59A N59 C58A 108.2(4) . . ?
C60 N59 C58A 123.9(4) . . ?
C60 N59 C59A 127.8(4) . . ?
C54A C59A C51 121.6(4) . . ?
N59 C59A C51 129.7(4) . . ?
N59 C59A C54A 108.6(4) . . ?
C61 C60 N59 119.8(4) . . ?
C65 C60 N59 119.4(4) . . ?
C65 C60 C61 120.8(4) . . ?
C62 C61 C60 118.4(4) . . ?
C66 C61 C60 121.6(4) . . ?
C66 C61 C62 120.0(4) . . ?
C63 C62 C61 120.9(4) . . ?
C64 C63 C62 120.0(4) . . ?
C65 C64 C63 119.6(4) . . ?
C64 C65 C60 120.2(4) . . ?
N67 C66 C61 111.8(3) . . ?
C68 N67 C66 119.1(4) . . ?
C72 N67 C66 119.4(4) . . ?
C72 N67 C68 121.4(4) . . ?
C69 C68 N67 120.2(4) . . ?
C70 C69 C68 119.1(5) . . ?
C71 C70 C69 119.8(5) . . ?
C72 C71 C70 119.7(5) . . ?
C71 C72 N67 119.7(4) . . ?
O4A S2A C2A 106.4(3) . . ?
O5A S2A C2A 105.8(3) . . ?
O5A S2A O4A 112.9(2) . . ?
O6A S2A C2A 105.8(4) . . ?
O6A S2A O4A 112.4(2) . . ?
O6A S2A O5A 112.8(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_C1418
_database_code_depnum_ccdc_archive 'CCDC 2247116'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Lativan Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2023-03-08 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2023-02-13
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C32 H35 N2, Cl O4'
_chemical_formula_sum            'C32 H35 Cl N2 O4'
_chemical_formula_weight         547.10
_chemical_oxdiff_formula         'C100 H80 N8 O16'
_chemical_oxdiff_usercomment     'from Kaspars'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   12.1430(4)
_cell_length_b                   11.0905(4)
_cell_length_c                   42.6477(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5743.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6625
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.8860
_cell_measurement_theta_min      4.1520
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.98016
_exptl_absorpt_correction_T_min  0.76883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2653
_exptl_crystal_F_000             2320
_exptl_crystal_description       Plate
_exptl_crystal_colour            'Colourless '
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30498
_diffrn_reflns_theta_full        75.0
_diffrn_reflns_theta_max         81.09
_diffrn_reflns_theta_min         4.15
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9760
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  15.00   0.50    5.00    --  -47.38  85.00 112.00  172
  2  ω   -106.00 -80.00   0.50   18.00    --  -91.75 -71.00-126.00   52
  3  ω   -160.00-134.00   0.50   18.00    --  -91.75 -71.00-126.00   52
  4  ω    103.00 129.00   0.50   18.00    --  113.25  85.00 112.00   52
  5  ω     44.00  69.00   0.50   18.00    --  113.25 -67.00 102.00   50
  6  ω   -113.00 -87.00   0.50    5.00    --  -47.38-125.00 -90.00   52
  7  ω   -119.00 -90.00   0.50    5.00    --  -47.38-125.00-180.00   58
  8  ω   -119.00 -88.00   0.50    5.00    --  -47.38 -77.00  60.00   62
  9  ω   -112.00 -86.00   0.50    5.00    --  -47.38-125.00 150.00   52
 10  ω    -44.00 -19.00   0.50   18.00    --  -91.75  30.00 -30.00   50
 11  ω     53.00  90.00   0.50   18.00    --  113.25 -77.00 -90.00   74
 12  ω     42.00  67.00   0.50   18.00    --  113.25 -61.00-180.00   50
 13  ω     42.00  67.00   0.50   18.00    --  113.25 -61.00-120.00   50
 14  ω     49.00  82.00   0.50   18.00    --  113.25 -77.00   0.00   66
 15  ω     43.00  83.00   0.50   18.00    --  113.25 -77.00  60.00   80
 16  ω     42.00  68.00   0.50   18.00    --  113.25 -61.00  30.00   52
 17  ω    104.00 172.00   0.50   18.00    --  113.25 125.00  90.00  136
 18  ω     43.00  90.00   0.50   18.00    --  113.25 -77.00  30.00   94
 19  ω     99.00 157.00   0.50   18.00    --  113.25  61.00-180.00  116
 20  ω     44.00  75.00   0.50   18.00    --  113.25 -71.00-126.00   62
 21  ω     42.00  68.00   0.50   18.00    --  113.25 -61.00  60.00   52
 22  ω    143.00 176.00   0.50   18.00    --  113.25  67.00-123.00   66
 23  ω     42.00  91.00   0.50   18.00    --  113.25 -77.00-180.00   98
 24  ω    116.00 142.00   0.50   18.00    --  113.25  67.00-123.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503790000
_diffrn_orient_matrix_UB_12      0.0749105000
_diffrn_orient_matrix_UB_13      0.0268195000
_diffrn_orient_matrix_UB_21      -0.0884241000
_diffrn_orient_matrix_UB_22      0.0977906000
_diffrn_orient_matrix_UB_23      -0.0050429000
_diffrn_orient_matrix_UB_31      -0.0758750000
_diffrn_orient_matrix_UB_32      -0.0640606000
_diffrn_orient_matrix_UB_33      0.0236608000
_diffrn_oxdiff_digest_frames     
;
01ff285e26729bc185dda130c671a76daf000260794
;
_diffrn_oxdiff_digest_hkl        
;
01cab5632f2d81a2ea501390289abc317608f8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              54
_reflns_limit_l_min              0
_reflns_number_gt                4865
_reflns_number_total             6185
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.5533
_refine_diff_density_min         -0.4535
_refine_diff_density_rms         0.0818
_refine_ls_d_res_high            0.7803
_refine_ls_d_res_low             10.6619
_refine_ls_goodness_of_fit_ref   1.0600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0664
_refine_ls_restrained_S_all      1.0600
_refine_ls_shift/su_max          0.0028
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+5.4081P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1670
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c), C28(H28a,H28b,
 H28c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
C1 C 0.2136(2) 0.5873(2) 0.58609(6) 0.0351(5) Uani 1.000000 .
H1 H 0.1423(2) 0.5920(2) 0.59517(6) 0.0421(7) Uiso 1.000000 R
C2 C 0.2440(2) 0.6625(2) 0.56175(6) 0.0357(5) Uani 1.000000 .
H2 H 0.1917(2) 0.7191(2) 0.55415(6) 0.0428(7) Uiso 1.000000 R
C3 C 0.3489(2) 0.6589(2) 0.54772(6) 0.0332(5) Uani 1.000000 .
C4 C 0.4236(2) 0.5729(2) 0.55856(5) 0.0321(5) Uani 1.000000 .
H4 H 0.4944(2) 0.5674(2) 0.54921(5) 0.0385(6) Uiso 1.000000 R
C4A C 0.3958(2) 0.4949(2) 0.58292(5) 0.0302(5) Uani 1.000000 .
C4B C 0.4519(2) 0.3966(2) 0.59888(5) 0.0282(5) Uani 1.000000 .
C5 C 0.5526(2) 0.3378(2) 0.59437(5) 0.0305(5) Uani 1.000000 .
H5 H 0.6015(2) 0.3653(2) 0.57853(5) 0.0366(6) Uiso 1.000000 R
C6 C 0.58176(19) 0.2396(2) 0.61282(5) 0.0293(5) Uani 1.000000 .
C7 C 0.5096(2) 0.2059(2) 0.63737(6) 0.0321(5) Uani 1.000000 .
H7 H 0.5307(2) 0.1420(2) 0.65096(6) 0.0385(6) Uiso 1.000000 R
C8 C 0.4097(2) 0.2623(2) 0.64231(6) 0.0312(5) Uani 1.000000 .
H8 H 0.3626(2) 0.2377(2) 0.65891(6) 0.0374(6) Uiso 1.000000 R
C8A C 0.37978(19) 0.3558(2) 0.62241(5) 0.0293(5) Uani 1.000000 .
N9 N 0.28275(17) 0.42181(19) 0.62131(5) 0.0313(4) Uani 1.000000 .
C9A C 0.2906(2) 0.5047(2) 0.59683(5) 0.0303(5) Uani 1.000000 .
C10 C 0.18524(19) 0.3985(2) 0.63926(6) 0.0304(5) Uani 1.000000 .
C11 C 0.1711(2) 0.4551(2) 0.66838(6) 0.0327(5) Uani 1.000000 .
C12 C 0.0749(2) 0.4338(3) 0.68505(6) 0.0415(6) Uani 1.000000 .
H12 H 0.0646(2) 0.4717(3) 0.70481(6) 0.0498(8) Uiso 1.000000 R
C13 C -0.0061(2) 0.3584(3) 0.67349(7) 0.0453(7) Uani 1.000000 .
H13 H -0.0715(2) 0.3444(3) 0.68519(7) 0.0544(8) Uiso 1.000000 R
C14 C 0.0092(2) 0.3038(3) 0.64464(7) 0.0428(7) Uani 1.000000 .
H14 H -0.0465(2) 0.2525(3) 0.63644(7) 0.0514(8) Uiso 1.000000 R
C15 C 0.1048(2) 0.3228(3) 0.62752(6) 0.0368(6) Uani 1.000000 .
H15 H 0.1149(2) 0.2841(3) 0.60787(6) 0.0442(7) Uiso 1.000000 R
C16 C 0.2558(2) 0.5422(2) 0.68041(6) 0.0373(6) Uani 1.000000 .
H16a H 0.2759(2) 0.5985(2) 0.66333(6) 0.0448(7) Uiso 1.000000 R
H16b H 0.2231(2) 0.5902(2) 0.69761(6) 0.0448(7) Uiso 1.000000 R
N17 N 0.35742(18) 0.48279(19) 0.69211(5) 0.0332(5) Uani 1.000000 .
C18 C 0.3513(2) 0.3966(2) 0.71426(6) 0.0391(6) Uani 1.000000 .
H18 H 0.2814(2) 0.3708(2) 0.72173(6) 0.0469(7) Uiso 1.000000 R
C19 C 0.4459(3) 0.3455(3) 0.72615(7) 0.0461(7) Uani 1.000000 .
H19 H 0.4418(3) 0.2843(3) 0.74168(7) 0.0554(8) Uiso 1.000000 R
C20 C 0.5468(3) 0.3844(3) 0.71523(8) 0.0487(7) Uani 1.000000 .
H20 H 0.6128(3) 0.3511(3) 0.72348(8) 0.0584(9) Uiso 1.000000 R
C21 C 0.5516(3) 0.4715(3) 0.69240(8) 0.0509(8) Uani 1.000000 .
H21 H 0.6206(3) 0.4981(3) 0.68450(8) 0.0610(9) Uiso 1.000000 R
C22 C 0.4557(2) 0.5193(3) 0.68123(7) 0.0425(6) Uani 1.000000 .
H22 H 0.4586(2) 0.5797(3) 0.66544(7) 0.0509(8) Uiso 1.000000 R
C23 C 0.3823(2) 0.7464(3) 0.52140(6) 0.0391(6) Uani 1.000000 .
C24 C 0.2878(3) 0.8286(3) 0.51104(8) 0.0590(9) Uani 1.000000 .
H24a H 0.2260(9) 0.7792(3) 0.5037(6) 0.0886(14) Uiso 1.000000 GR
H24b H 0.2640(15) 0.8783(17) 0.52879(19) 0.0886(14) Uiso 1.000000 GR
H24c H 0.3130(7) 0.8808(17) 0.4940(4) 0.0886(14) Uiso 1.000000 GR
C25 C 0.4242(3) 0.6759(3) 0.49328(7) 0.0582(9) Uani 1.000000 .
H25a H 0.4889(14) 0.629(2) 0.49941(18) 0.0874(14) Uiso 1.000000 GR
H25b H 0.3663(8) 0.6216(18) 0.4858(4) 0.0874(14) Uiso 1.000000 GR
H25c H 0.445(2) 0.7321(3) 0.4765(3) 0.0874(14) Uiso 1.000000 GR
C26 C 0.4760(3) 0.8286(3) 0.53335(8) 0.0606(9) Uani 1.000000 .
H26a H 0.4501(8) 0.8749(18) 0.5515(4) 0.0908(14) Uiso 1.000000 GR
H26b H 0.5391(9) 0.7790(4) 0.5395(6) 0.0908(14) Uiso 1.000000 GR
H26c H 0.4981(16) 0.8841(17) 0.5166(2) 0.0908(14) Uiso 1.000000 GR
C27 C 0.6819(2) 0.1612(2) 0.60512(6) 0.0339(5) Uani 1.000000 .
C28 C 0.6423(3) 0.0588(3) 0.58357(8) 0.0508(8) Uani 1.000000 .
H28a H 0.5893(16) 0.0083(14) 0.5949(2) 0.0763(11) Uiso 1.000000 GR
H28b H 0.6069(19) 0.0933(3) 0.5650(3) 0.0763(11) Uiso 1.000000 GR
H28c H 0.7054(4) 0.0096(14) 0.5771(5) 0.0763(11) Uiso 1.000000 GR
C29 C 0.7710(2) 0.2322(3) 0.58769(7) 0.0438(7) Uani 1.000000 .
H29a H 0.7422(6) 0.2589(17) 0.5674(2) 0.0657(10) Uiso 1.000000 GR
H29b H 0.7924(13) 0.3025(11) 0.6002(3) 0.0657(10) Uiso 1.000000 GR
H29c H 0.8354(7) 0.1805(7) 0.5843(5) 0.0657(10) Uiso 1.000000 GR
C30 C 0.7343(3) 0.1062(3) 0.63446(7) 0.0530(8) Uani 1.000000 .
H30a H 0.753(2) 0.1705(4) 0.6493(3) 0.0795(13) Uiso 1.000000 GR
H30b H 0.6823(8) 0.0500(18) 0.6442(3) 0.0795(13) Uiso 1.000000 GR
H30c H 0.8015(12) 0.063(2) 0.62861(11) 0.0795(13) Uiso 1.000000 GR
Cl1A Cl 0.77146(6) 0.63151(6) 0.733831(15) 0.04400(19) Uani 1.000000 .
O1A O 0.8352(4) 0.5547(3) 0.71552(7) 0.1135(15) Uani 1.000000 .
O2A O 0.7225(2) 0.7205(2) 0.71434(6) 0.0596(6) Uani 1.000000 .
O3A O 0.8344(2) 0.6884(2) 0.75805(5) 0.0575(6) Uani 1.000000 .
O4A O 0.6861(3) 0.5634(3) 0.74885(6) 0.0858(10) Uani 1.000000 .


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
C1 C2 1.382(4) . ?
C1 C9A 1.386(4) . ?
C2 C3 1.409(4) . ?
C3 C4 1.395(4) . ?
C3 C23 1.538(4) . ?
C4 C4A 1.393(3) . ?
C4A C4B 1.456(3) . ?
C4A C9A 1.413(3) . ?
C4B C5 1.399(3) . ?
C4B C8A 1.407(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.416(3) . ?
C6 C27 1.532(3) . ?
C7 C8 1.381(4) . ?
C8 C8A 1.389(3) . ?
C8A N9 1.388(3) . ?
N9 C9A 1.394(3) . ?
N9 C10 1.433(3) . ?
C10 C11 1.403(4) . ?
C10 C15 1.381(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.501(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.388(4) . ?
C16 N17 1.485(3) . ?
N17 C18 1.346(3) . ?
N17 C22 1.344(4) . ?
C18 C19 1.377(4) . ?
C19 C20 1.380(5) . ?
C20 C21 1.373(4) . ?
C21 C22 1.365(4) . ?
C23 C24 1.530(4) . ?
C23 C25 1.520(4) . ?
C23 C26 1.545(5) . ?
C27 C28 1.538(4) . ?
C27 C29 1.530(4) . ?
C27 C30 1.530(4) . ?
Cl1A O1A 1.391(3) . ?
Cl1A O2A 1.421(2) . ?
Cl1A O3A 1.431(2) . ?
Cl1A O4A 1.434(3) . ?

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
C9A C1 C2 117.9(2) . . ?
C3 C2 C1 122.9(2) . . ?
C4 C3 C2 117.8(2) . . ?
C23 C3 C2 122.0(2) . . ?
C23 C3 C4 120.2(2) . . ?
C4A C4 C3 121.0(2) . . ?
C4B C4A C4 134.5(2) . . ?
C9A C4A C4 119.0(2) . . ?
C9A C4A C4B 106.5(2) . . ?
C5 C4B C4A 134.0(2) . . ?
C8A C4B C4A 106.4(2) . . ?
C8A C4B C5 119.5(2) . . ?
C6 C5 C4B 120.7(2) . . ?
C7 C6 C5 117.9(2) . . ?
C27 C6 C5 121.8(2) . . ?
C27 C6 C7 120.0(2) . . ?
C8 C7 C6 122.4(2) . . ?
C8A C8 C7 118.4(2) . . ?
C8 C8A C4B 120.8(2) . . ?
N9 C8A C4B 109.6(2) . . ?
N9 C8A C8 129.6(2) . . ?
C9A N9 C8A 108.39(19) . . ?
C10 N9 C8A 126.0(2) . . ?
C10 N9 C9A 125.1(2) . . ?
C4A C9A C1 121.4(2) . . ?
N9 C9A C1 129.6(2) . . ?
N9 C9A C4A 109.0(2) . . ?
C11 C10 N9 119.6(2) . . ?
C15 C10 N9 120.0(2) . . ?
C15 C10 C11 120.4(2) . . ?
C12 C11 C10 118.7(2) . . ?
C16 C11 C10 120.4(2) . . ?
C16 C11 C12 120.8(2) . . ?
C13 C12 C11 121.3(3) . . ?
C14 C13 C12 119.1(3) . . ?
C15 C14 C13 120.9(3) . . ?
C14 C15 C10 119.6(3) . . ?
N17 C16 C11 113.5(2) . . ?
C18 N17 C16 120.3(2) . . ?
C22 N17 C16 119.2(2) . . ?
C22 N17 C18 120.4(2) . . ?
C19 C18 N17 120.3(3) . . ?
C20 C19 C18 119.2(3) . . ?
C21 C20 C19 119.8(3) . . ?
C22 C21 C20 119.0(3) . . ?
C21 C22 N17 121.3(3) . . ?
C24 C23 C3 112.9(2) . . ?
C25 C23 C3 109.8(2) . . ?
C25 C23 C24 109.2(2) . . ?
C26 C23 C3 109.0(2) . . ?
C26 C23 C24 107.2(3) . . ?
C26 C23 C25 108.5(3) . . ?
C28 C27 C6 107.4(2) . . ?
C29 C27 C6 111.9(2) . . ?
C29 C27 C28 108.1(2) . . ?
C30 C27 C6 112.4(2) . . ?
C30 C27 C28 108.9(2) . . ?
C30 C27 C29 108.0(2) . . ?
O2A Cl1A O1A 109.29(17) . . ?
O3A Cl1A O1A 112.2(2) . . ?
O3A Cl1A O2A 109.83(14) . . ?
O4A Cl1A O1A 109.3(2) . . ?
O4A Cl1A O2A 108.94(18) . . ?
O4A Cl1A O3A 107.23(14) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.448
_oxdiff_exptl_absorpt_empirical_full_min 0.605
####################################################################### 
# 
# 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_KL1291
_database_code_depnum_ccdc_archive 'CCDC 2216261'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2022-10-29 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-09
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         'C H3 O3 S, C24 H19 N2'
_chemical_formula_sum            'C25 H22 N2 O3 S'
_chemical_formula_weight         430.53
_chemical_oxdiff_formula         'C200 H176 N16 O24 S8'
_chemical_oxdiff_usercomment     'from Kaspars'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.9750(1)
_cell_length_b                   19.7881(1)
_cell_length_c                   14.8102(1)
_cell_angle_alpha                90
_cell_angle_beta                 108.774(1)
_cell_angle_gamma                90
_cell_volume                     4155.16(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    45534
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      77.0270
_cell_measurement_theta_min      3.8280
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.98381
_exptl_absorpt_correction_T_min  0.69552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.3763
_exptl_crystal_F_000             1808
_exptl_crystal_colour            Colourless
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            63395
_diffrn_reflns_theta_full        77.3112
_diffrn_reflns_theta_max         77.31
_diffrn_reflns_theta_min         3.84
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9916
_diffrn_measured_fraction_theta_max 0.9916
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 100.00   0.50    7.26    --   49.66-133.00 134.00   90
  2  ω     98.00 123.00   0.50    7.26    --  105.75-133.00 134.00   50
  3  ω    103.00 128.00   0.50    7.26    --  105.75 -81.00 154.70   50
  4  ω     84.00 116.00   0.50    7.26    --  105.75-125.00 150.00   64
  5  ω    101.00 129.00   0.50    7.26    --  105.75-142.00  44.04   56
  6  ω    101.00 126.00   0.50    7.26    --  105.75-137.00 -42.00   50
  7  ω     83.00 108.00   0.50    7.26    --  105.75 -94.00 -30.00   50
  8  ω     81.00 106.00   0.50    7.26    --  105.75 -94.00   0.00   50
  9  ω     72.00 105.00   0.50    7.26    --  105.75 -94.00  30.00   66
 10  ω     74.00 100.00   0.50    7.26    --  105.75 -83.00  35.13   52
 11  ω     44.00  70.00   0.50    7.26    --  105.75-133.00 134.00   52
 12  ω     57.00  83.00   0.50    7.26    --  105.75 -81.00 154.70   52
 13  ω     41.00  92.00   0.50    7.26    --  105.75-142.00  44.04  102
 14  ω     51.00  97.00   0.50    7.26    --  105.75 -77.00 -30.00   92
 15  ω     58.00 106.00   0.50    7.26    --  105.75 -94.00 -60.00   96
 16  ω     80.00 114.00   0.50    7.26    --  105.75-125.00-120.00   68
 17  ω     72.00 107.00   0.50    7.26    --  105.75 -78.00-155.82   70
 18  ω     66.00  92.00   0.50    7.26    --  105.75-125.00 -90.00   52
 19  ω     75.00 102.00   0.50    7.26    --  105.75 -94.00-120.00   54
 20  ω     60.00 130.00   0.50    7.26    --  105.75-143.00-150.73  140
 21  ω     48.00  74.00   0.50    7.26    --  105.75 -77.00-120.00   52
 22  ω     44.00  69.00   0.50    7.26    --  105.75 -61.00 -60.00   50
 23  ω     44.00  70.00   0.50    7.26    --  105.75 -94.00   0.00   52
 24  ω     35.00  67.00   0.50    7.26    --  105.75 -61.00  30.00   64
 25  ω     37.00  62.00   0.50    7.26    --  105.75 -94.00 -30.00   50
 26  ω     34.00  61.00   0.50    7.26    --  105.75-125.00 -90.00   54
 27  ω     53.00  79.00   0.50    7.26    --  105.75-125.00-120.00   52
 28  ω     38.00  67.00   0.50    7.26    --  105.75 -94.00-120.00   58
 29  ω     35.00  68.00   0.50    7.26    --  105.75 -61.00 -90.00   66
 30  ω     36.00  63.00   0.50    7.26    --  105.75-125.00 -60.00   54
 31  ω     37.00  70.00   0.50    7.26    --  105.75 -61.00 120.00   66
 32  ω    100.00 155.00   0.50    7.26    --  105.75  15.00  60.00  110
 33  ω    131.00 169.00   0.50    7.26    --  105.75  77.00  60.00   76
 34  ω    126.00 151.00   0.50    7.26    --  105.75 125.00 120.00   50
 35  ω     96.00 121.00   0.50    7.26    --  105.75 125.00 120.00   50
 36  ω     92.00 155.00   0.50    7.26    --  105.75 125.00 150.00  126
 37  ω     88.00 123.00   0.50    7.26    --  105.75  77.00  60.00   70
 38  ω    111.00 177.00   0.50    7.26    --  105.75  30.00  90.00  132
 39  ω    134.00 160.00   0.50    7.26    --  105.75  15.00 150.00   52
 40  ω    102.00 127.00   0.50    7.26    --  105.75  30.00 150.00   50
 41  ω     98.00 147.00   0.50    7.26    --  105.75  15.00   0.00   98
 42  ω    139.00 178.00   0.50    7.26    --  105.75  77.00 -60.00   78
 43  ω    143.00 168.00   0.50    7.26    --  105.75 125.00 -60.00   50
 44  ω    153.00 178.00   0.50    7.26    --  105.75 125.00 -30.00   50
 45  ω    129.00 165.00   0.50    7.26    --  105.75 125.00-120.00   72
 46  ω    145.00 171.00   0.50    7.26    --  105.75 133.00-156.00   52
 47  ω     94.00 119.00   0.50    7.26    --  105.75 125.00 -30.00   50
 48  ω    107.00 132.00   0.50    7.26    --  105.75 137.00  20.00   50
 49  ω     90.00 117.00   0.50    7.26    --  105.75  77.00 -60.00   54
 50  ω     94.00 141.00   0.50    7.26    --  105.75  61.00 -90.00   94
 51  ω     47.00  74.00   0.50    7.26    --  105.75-125.00 150.00   54
 52  ω    -96.00 -26.00   0.50    7.26    --  -49.35 133.00-156.00  140
 53  ω   -120.00 -67.00   0.50    7.26    --  -49.35-137.00 -42.00  106
 54  ω   -118.00 -93.00   0.50    7.26    --  -84.25-137.00 -42.00   50
 55  ω   -119.00 -93.00   0.50    7.26    --  -49.35 -77.00 -60.00   52
 56  ω   -119.00 -88.00   0.50    7.26    --  -49.35 -77.00   0.00   62
 57  ω   -116.00 -90.00   0.50    7.26    --  -49.35 -77.00 -30.00   52
 58  ω   -120.00 -92.00   0.50    7.26    --  -49.35 -77.00  30.00   56
 59  ω   -120.00 -88.00   0.50    7.26    --  -49.35 -77.00  60.00   64
 60  ω   -113.00 -88.00   0.50    7.26    --  -49.35 -77.00 120.00   50
 61  ω   -117.00 -92.00   0.50    7.26    --  -49.35-133.00 134.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0173844000
_diffrn_orient_matrix_UB_12      -0.0764396000
_diffrn_orient_matrix_UB_13      0.0049528000
_diffrn_orient_matrix_UB_21      -0.0942098000
_diffrn_orient_matrix_UB_22      0.0147194000
_diffrn_orient_matrix_UB_23      0.0173148000
_diffrn_orient_matrix_UB_31      -0.0512757000
_diffrn_orient_matrix_UB_32      -0.0011314000
_diffrn_orient_matrix_UB_33      -0.1083705000
_diffrn_oxdiff_digest_frames     
;
01268347e928d0f40ff0136486efe0a82600026104f
;
_diffrn_oxdiff_digest_hkl        
;
0196d62e7c3db29be683e90a6d0b79cf9c7504
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8290
_reflns_number_total             8742
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.3780
_refine_diff_density_min         -0.4821
_refine_diff_density_rms         0.0529
_refine_ls_d_res_high            0.7902
_refine_ls_d_res_low             11.5252
_refine_ls_goodness_of_fit_ref   1.0487
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.0487
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+1.6543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1019
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C66(H66a,H66b)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C4(H4), C8(H8), C72(H72), C5(H5), C1(H1), C65(H65),
 C12(H12), C55(H55), C58(H58), C21(H21), C22(H22), C13(H13), C14(H14), C20(H20),
  C19(H19), C6(H6), C2(H2), C51(H51), C7(H7), C54(H54), C3(H3), C68(H68),
 C64(H64), C56(H56), C71(H71), C62(H62), C63(H63), C57(H57), C52(H52), C69(H69),
  C53(H53), C70(H70)
2.c Idealised Me refined as rotating group:
 C2A(H2Aa,H2Ab,H2Ac), C1A(H1Aa,H1Ab,H1Ac)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S2A S 0.305416(10) 0.403652(9) 0.764721(10) 0.02767(9) Uani 1.000000 .
S1A S 0.188194(10) 0.117298(9) 0.612702(10) 0.02712(8) Uani 1.000000 .
N59 N 0.608894(11) 0.290044(11) 0.714870(11) 0.0246(2) Uani 1.000000 .
N9 N -0.081443(11) 0.219656(11) 0.800187(11) 0.0230(2) Uani 1.000000 .
N17 N 0.126739(11) 0.212813(11) 0.857700(11) 0.0243(2) Uani 1.000000 .
O4A O 0.210658(11) 0.428544(11) 0.717581(11) 0.0434(3) Uani 1.000000 .
O1A O 0.239774(11) 0.119133(11) 0.544860(11) 0.0458(3) Uani 1.000000 .
O5A O 0.307402(11) 0.330839(11) 0.776371(11) 0.0485(3) Uani 1.000000 .
N67 N 0.409698(11) 0.288906(11) 0.558924(11) 0.0279(2) Uani 1.000000 .
O6A O 0.373432(11) 0.427419(11) 0.721435(11) 0.0491(3) Uani 1.000000 .
O3A O 0.162777(11) 0.183994(11) 0.634837(11) 0.0517(3) Uani 1.000000 .
O2A O 0.232463(11) 0.077263(11) 0.697133(11) 0.0523(3) Uani 1.000000 .
C9A C -0.074531(11) 0.178891(11) 0.878962(11) 0.0231(2) Uani 1.000000 .
C8A C -0.108816(11) 0.179581(11) 0.718639(11) 0.0236(2) Uani 1.000000 .
C10 C -0.061959(11) 0.290490(11) 0.802853(11) 0.0225(2) Uani 1.000000 .
C4B C -0.117418(11) 0.112111(11) 0.745249(11) 0.0240(2) Uani 1.000000 .
C4A C -0.095944(11) 0.111540(11) 0.847509(11) 0.0244(2) Uani 1.000000 .
C11 C 0.024163(11) 0.313742(11) 0.796527(11) 0.0238(2) Uani 1.000000 .
C54B C 0.630635(11) 0.398144(11) 0.771039(11) 0.0256(3) Uani 1.000000 .
C15 C -0.130209(11) 0.335915(11) 0.810156(11) 0.0268(3) Uani 1.000000 .
H15 H -0.186676(11) 0.319906(11) 0.815516(11) 0.0321(3) Uiso 1.000000 R
C58A C 0.604819(11) 0.332270(11) 0.788859(11) 0.0246(2) Uani 1.000000 .
C18 C 0.124811(11) 0.147674(11) 0.830802(11) 0.0279(3) Uani 1.000000 .
H18 H 0.105596(11) 0.136722(11) 0.766320(11) 0.0334(3) Uiso 1.000000 R
C59A C 0.638886(11) 0.327898(11) 0.650733(11) 0.0254(2) Uani 1.000000 .
C54A C 0.651242(11) 0.395592(11) 0.682128(11) 0.0263(3) Uani 1.000000 .
C60 C 0.587329(11) 0.219563(11) 0.708628(11) 0.0249(2) Uani 1.000000 .
C4 C -0.093273(11) 0.060846(11) 0.913982(11) 0.0301(3) Uani 1.000000 .
H4 H -0.107976(11) 0.016366(11) 0.894602(11) 0.0361(3) Uiso 1.000000 R
C8 C -0.130907(11) 0.199056(11) 0.623725(11) 0.0292(3) Uani 1.000000 .
H8 H -0.126192(11) 0.243877(11) 0.606916(11) 0.0351(3) Uiso 1.000000 R
C72 C 0.427255(11) 0.355646(11) 0.568143(11) 0.0290(3) Uani 1.000000 .
H72 H 0.443172(11) 0.375644(11) 0.628068(11) 0.0348(3) Uiso 1.000000 R
C5 C -0.146891(11) 0.062526(11) 0.674518(11) 0.0292(3) Uani 1.000000 .
H5 H -0.152373(11) 0.017676(11) 0.690752(11) 0.0350(3) Uiso 1.000000 R
C16 C 0.098360(11) 0.266728(11) 0.783282(11) 0.0270(3) Uani 1.000000 .
H16a H 0.153616(11) 0.292911(11) 0.784906(11) 0.0325(3) Uiso 1.000000 R
H16b H 0.074338(11) 0.245666(11) 0.720978(11) 0.0325(3) Uiso 1.000000 R
C1 C -0.049743(11) 0.196665(11) 0.974470(11) 0.0281(3) Uani 1.000000 .
H1 H -0.035469(11) 0.241066(11) 0.994510(11) 0.0337(3) Uiso 1.000000 R
C65 C 0.660003(11) 0.172935(11) 0.740442(11) 0.0295(3) Uani 1.000000 .
H65 H 0.722255(11) 0.187682(11) 0.762502(11) 0.0353(3) Uiso 1.000000 R
C12 C 0.038735(11) 0.383247(11) 0.795479(11) 0.0289(3) Uani 1.000000 .
H12 H 0.095352(11) 0.399595(11) 0.790921(11) 0.0347(3) Uiso 1.000000 R
C55 C 0.632939(11) 0.449336(11) 0.837162(11) 0.0321(3) Uani 1.000000 .
H55 H 0.650507(11) 0.493128(11) 0.827493(11) 0.0385(3) Uiso 1.000000 R
C58 C 0.580234(11) 0.315905(11) 0.869058(11) 0.0302(3) Uani 1.000000 .
H58 H 0.562820(11) 0.272211(11) 0.879420(11) 0.0362(3) Uiso 1.000000 R
C21 C 0.181652(11) 0.180969(11) 1.020313(11) 0.0322(3) Uani 1.000000 .
H21 H 0.200580(11) 0.192938(11) 1.084430(11) 0.0386(3) Uiso 1.000000 R
C22 C 0.155803(11) 0.230007(11) 0.950953(11) 0.0291(3) Uani 1.000000 .
H22 H 0.158341(11) 0.275305(11) 0.968340(11) 0.0350(3) Uiso 1.000000 R
C66 C 0.412276(11) 0.247899(11) 0.644026(11) 0.0317(3) Uani 1.000000 .
H66a H 0.417175(11) 0.278086(11) 0.697010(11) 0.0381(3) Uiso 1.000000 R
H66b H 0.353409(11) 0.223270(11) 0.630426(11) 0.0381(3) Uiso 1.000000 R
C13 C -0.030250(11) 0.428407(11) 0.801158(11) 0.0317(3) Uani 1.000000 .
H13 H -0.019836(11) 0.474646(11) 0.799357(11) 0.0381(3) Uiso 1.000000 R
C14 C -0.114440(11) 0.405073(11) 0.809484(11) 0.0309(3) Uani 1.000000 .
H14 H -0.160001(11) 0.435418(11) 0.814579(11) 0.0370(3) Uiso 1.000000 R
C20 C 0.179322(11) 0.113521(11) 0.994054(11) 0.0336(3) Uani 1.000000 .
H20 H 0.196455(11) 0.079799(11) 1.040177(11) 0.0404(4) Uiso 1.000000 R
C19 C 0.151080(11) 0.097251(11) 0.898092(11) 0.0328(3) Uani 1.000000 .
H19 H 0.149872(11) 0.052353(11) 0.879173(11) 0.0394(3) Uiso 1.000000 R
C61 C 0.493128(11) 0.198245(11) 0.673259(11) 0.0283(3) Uani 1.000000 .
C6 C -0.167682(11) 0.081297(11) 0.580284(11) 0.0346(3) Uani 1.000000 .
H6 H -0.186890(11) 0.048668(11) 0.532748(11) 0.0415(4) Uiso 1.000000 R
C2 C -0.047248(11) 0.145084(11) 1.038690(11) 0.0342(3) Uani 1.000000 .
H2 H -0.031093(11) 0.155307(11) 1.103255(11) 0.0410(4) Uiso 1.000000 R
C51 C 0.655251(11) 0.306775(11) 0.567849(11) 0.0328(3) Uani 1.000000 .
H51 H 0.648123(11) 0.261792(11) 0.548669(11) 0.0394(3) Uiso 1.000000 R
C7 C -0.160264(11) 0.148835(11) 0.555190(11) 0.0354(3) Uani 1.000000 .
H7 H -0.175372(11) 0.160255(11) 0.491103(11) 0.0425(4) Uiso 1.000000 R
C54 C 0.679856(11) 0.443581(11) 0.627834(11) 0.0342(3) Uani 1.000000 .
H54 H 0.689023(11) 0.488393(11) 0.647587(11) 0.0410(4) Uiso 1.000000 R
C3 C -0.068261(11) 0.078366(11) 1.009233(11) 0.0351(3) Uani 1.000000 .
H3 H -0.065400(11) 0.045096(11) 1.054431(11) 0.0421(4) Uiso 1.000000 R
C68 C 0.385367(11) 0.259386(11) 0.471861(11) 0.0393(3) Uani 1.000000 .
H68 H 0.373700(11) 0.213158(11) 0.466251(11) 0.0471(4) Uiso 1.000000 R
C64 C 0.640045(11) 0.104335(11) 0.739432(11) 0.0336(3) Uani 1.000000 .
H64 H 0.688704(11) 0.073227(11) 0.762021(11) 0.0403(4) Uiso 1.000000 R
C56 C 0.608593(11) 0.433400(11) 0.916923(11) 0.0368(3) Uani 1.000000 .
H56 H 0.609330(11) 0.467085(11) 0.960947(11) 0.0441(4) Uiso 1.000000 R
C71 C 0.421829(11) 0.394617(11) 0.489428(11) 0.0377(3) Uani 1.000000 .
H71 H 0.435409(11) 0.440553(11) 0.496513(11) 0.0452(4) Uiso 1.000000 R
C62 C 0.474330(11) 0.129175(11) 0.671008(11) 0.0350(3) Uani 1.000000 .
H62 H 0.412379(11) 0.114031(11) 0.646808(11) 0.0420(4) Uiso 1.000000 R
C2A C 0.340043(11) 0.437560(11) 0.881304(11) 0.0325(3) Uani 1.000000 .
H2Aa H 0.338362(11) 0.486012(11) 0.877900(11) 0.0487(4) Uiso 1.000000 GR
H2Ab H 0.297627(11) 0.422137(11) 0.913633(11) 0.0487(4) Uiso 1.000000 GR
H2Ac H 0.402948(11) 0.422949(11) 0.915702(11) 0.0487(4) Uiso 1.000000 GR
C63 C 0.547379(11) 0.082449(11) 0.704644(11) 0.0366(3) Uani 1.000000 .
H63 H 0.533797(11) 0.036543(11) 0.703692(11) 0.0439(4) Uiso 1.000000 R
C57 C 0.582869(11) 0.367742(11) 0.932913(11) 0.0357(3) Uani 1.000000 .
H57 H 0.567175(11) 0.358588(11) 0.987537(11) 0.0429(4) Uiso 1.000000 R
C52 C 0.682639(11) 0.355670(11) 0.515086(11) 0.0417(3) Uani 1.000000 .
H52 H 0.693548(11) 0.343327(11) 0.458952(11) 0.0501(4) Uiso 1.000000 R
C69 C 0.377755(11) 0.296879(11) 0.391978(11) 0.0475(4) Uani 1.000000 .
H69 H 0.360195(11) 0.276303(11) 0.332368(11) 0.0570(5) Uiso 1.000000 R
C53 C 0.694247(11) 0.423392(11) 0.544601(11) 0.0427(3) Uani 1.000000 .
H53 H 0.711956(11) 0.455183(11) 0.507335(11) 0.0512(4) Uiso 1.000000 R
C70 C 0.396319(11) 0.365538(11) 0.400384(11) 0.0456(4) Uani 1.000000 .
H70 H 0.391624(11) 0.391552(11) 0.346752(11) 0.0547(4) Uiso 1.000000 R
C1A C 0.080272(11) 0.076870(11) 0.554471(11) 0.0519(4) Uani 1.000000 .
H1Aa H 0.047588(11) 0.101033(11) 0.497141(11) 0.0779(6) Uiso 1.000000 GR
H1Ab H 0.092062(11) 0.031399(11) 0.538733(11) 0.0779(6) Uiso 1.000000 GR
H1Ac H 0.042309(11) 0.076130(11) 0.595781(11) 0.0779(6) Uiso 1.000000 GR


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
S2A O4A 1.4512(2) . ?
S2A O5A 1.4503(3) . ?
S2A O6A 1.4457(2) . ?
S2A C2A 1.7675(2) . ?
S1A O1A 1.4515(2) . ?
S1A O3A 1.4403(3) . ?
S1A O2A 1.4481(2) . ?
S1A C1A 1.7603(2) . ?
N59 C58A 1.3949(3) . ?
N59 C59A 1.3927(3) . ?
N59 C60 1.4278(3) . ?
N9 C9A 1.3946(3) . ?
N9 C8A 1.3917(2) . ?
N9 C10 1.4297(3) . ?
N17 C18 1.3467(3) . ?
N17 C16 1.4940(3) . ?
N17 C22 1.3512(2) . ?
N67 C72 1.3449(3) . ?
N67 C66 1.4890(3) . ?
N67 C68 1.3543(2) . ?
C9A C4A 1.4142(3) . ?
C9A C1 1.3872(2) . ?
C8A C4B 1.4096(3) . ?
C8A C8 1.3909(2) . ?
C10 C11 1.4005(2) . ?
C10 C15 1.3912(3) . ?
C4B C4A 1.4435(2) . ?
C4B C5 1.3990(3) . ?
C4A C4 1.3971(3) . ?
C11 C16 1.5096(3) . ?
C11 C12 1.3934(3) . ?
C54B C58A 1.4085(3) . ?
C54B C54A 1.4468(2) . ?
C54B C55 1.4016(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.3893(3) . ?
C58A C58 1.3902(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.3752(3) . ?
C59A C54A 1.4105(3) . ?
C59A C51 1.3911(3) . ?
C54A C54 1.3977(3) . ?
C60 C65 1.3884(3) . ?
C60 C61 1.4024(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.3822(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.3870(3) . ?
C72 H72 0.9300 . ?
C72 C71 1.3782(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.3795(2) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C1 H1 0.9300 . ?
C1 C2 1.3874(3) . ?
C65 H65 0.9300 . ?
C65 C64 1.3890(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.3888(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.3802(3) . ?
C58 H58 0.9300 . ?
C58 C57 1.3871(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.3750(3) . ?
C21 C20 1.3875(3) . ?
C22 H22 0.9300 . ?
C66 H66a 0.9700 . ?
C66 H66b 0.9700 . ?
C66 C61 1.5104(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.3849(3) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.3840(2) . ?
C19 H19 0.9300 . ?
C61 C62 1.3937(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.4011(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.3943(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.3861(3) . ?
C7 H7 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.3772(3) . ?
C3 H3 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.3698(3) . ?
C64 H64 0.9300 . ?
C64 C63 1.3851(2) . ?
C56 H56 0.9300 . ?
C56 C57 1.3969(3) . ?
C71 H71 0.9300 . ?
C71 C70 1.3755(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.3961(3) . ?
C2A H2Aa 0.9600 . ?
C2A H2Ab 0.9600 . ?
C2A H2Ac 0.9600 . ?
C63 H63 0.9300 . ?
C57 H57 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.4029(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.3843(3) . ?
C53 H53 0.9300 . ?
C70 H70 0.9300 . ?
C1A H1Aa 0.9600 . ?
C1A H1Ab 0.9600 . ?
C1A H1Ac 0.9600 . ?

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
O5A S2A O4A 111.955(14) . . ?
O6A S2A O4A 113.306(14) . . ?
O6A S2A O5A 112.678(15) . . ?
C2A S2A O4A 105.971(13) . . ?
C2A S2A O5A 105.819(12) . . ?
C2A S2A O6A 106.418(12) . . ?
O3A S1A O1A 111.907(16) . . ?
O2A S1A O1A 114.436(14) . . ?
O2A S1A O3A 112.695(14) . . ?
C1A S1A O1A 106.344(12) . . ?
C1A S1A O3A 105.055(12) . . ?
C1A S1A O2A 105.510(14) . . ?
C59A N59 C58A 108.594(18) . . ?
C60 N59 C58A 124.736(17) . . ?
C60 N59 C59A 126.659(17) . . ?
C8A N9 C9A 108.556(18) . . ?
C10 N9 C9A 125.765(15) . . ?
C10 N9 C8A 125.669(16) . . ?
C16 N17 C18 119.430(14) . . ?
C22 N17 C18 120.834(17) . . ?
C22 N17 C16 119.722(18) . . ?
C66 N67 C72 119.883(15) . . ?
C68 N67 C72 120.271(17) . . ?
C68 N67 C66 119.775(18) . . ?
C4A C9A N9 108.762(15) . . ?
C1 C9A N9 129.039(19) . . ?
C1 C9A C4A 122.190(17) . . ?
C4B C8A N9 108.963(15) . . ?
C8 C8A N9 128.828(19) . . ?
C8 C8A C4B 122.110(17) . . ?
C11 C10 N9 120.290(17) . . ?
C15 C10 N9 119.151(16) . . ?
C15 C10 C11 120.550(19) . . ?
C4A C4B C8A 106.929(16) . . ?
C5 C4B C8A 119.348(15) . . ?
C5 C4B C4A 133.643(19) . . ?
C4B C4A C9A 106.772(16) . . ?
C4 C4A C9A 119.508(15) . . ?
C4 C4A C4B 133.720(19) . . ?
C16 C11 C10 122.572(18) . . ?
C12 C11 C10 118.417(17) . . ?
C12 C11 C16 118.842(16) . . ?
C54A C54B C58A 106.860(17) . . ?
C55 C54B C58A 118.977(16) . . ?
C55 C54B C54A 134.155(19) . . ?
H15 C15 C10 119.832(11) . . ?
C14 C15 C10 120.336(17) . . ?
C14 C15 H15 119.832(10) . . ?
C54B C58A N59 108.853(16) . . ?
C58 C58A N59 128.479(19) . . ?
C58 C58A C54B 122.669(18) . . ?
H18 C18 N17 119.794(9) . . ?
C19 C18 N17 120.411(15) . . ?
C19 C18 H18 119.794(11) . . ?
C54A C59A N59 108.835(16) . . ?
C51 C59A N59 128.850(19) . . ?
C51 C59A C54A 122.314(18) . . ?
C59A C54A C54B 106.821(17) . . ?
C54 C54A C54B 133.991(19) . . ?
C54 C54A C59A 119.181(16) . . ?
C65 C60 N59 119.400(15) . . ?
C61 C60 N59 119.826(16) . . ?
C61 C60 C65 120.746(19) . . ?
H4 C4 C4A 120.787(10) . . ?
C3 C4 C4A 118.425(18) . . ?
C3 C4 H4 120.787(12) . . ?
H8 C8 C8A 121.392(12) . . ?
C7 C8 C8A 117.215(19) . . ?
C7 C8 H8 121.392(11) . . ?
H72 C72 N67 119.761(10) . . ?
C71 C72 N67 120.478(16) . . ?
C71 C72 H72 119.761(11) . . ?
H5 C5 C4B 120.566(11) . . ?
C6 C5 C4B 118.867(19) . . ?
C6 C5 H5 120.566(12) . . ?
C11 C16 N17 113.001(15) . . ?
H16a C16 N17 108.983(9) . . ?
H16a C16 C11 108.983(10) . . ?
H16b C16 N17 108.983(10) . . ?
H16b C16 C11 108.983(8) . . ?
H16b C16 H16a 107.8 . . ?
H1 C1 C9A 121.570(12) . . ?
C2 C1 C9A 116.860(18) . . ?
C2 C1 H1 121.570(10) . . ?
H65 C65 C60 119.888(11) . . ?
C64 C65 C60 120.223(15) . . ?
C64 C65 H65 119.888(9) . . ?
H12 C12 C11 119.594(10) . . ?
C13 C12 C11 120.813(17) . . ?
C13 C12 H12 119.594(11) . . ?
H55 C55 C54B 120.691(11) . . ?
C56 C55 C54B 118.617(19) . . ?
C56 C55 H55 120.691(12) . . ?
H58 C58 C58A 121.531(12) . . ?
C57 C58 C58A 116.937(19) . . ?
C57 C58 H58 121.531(11) . . ?
C22 C21 H21 120.204(11) . . ?
C20 C21 H21 120.204(9) . . ?
C20 C21 C22 119.592(15) . . ?
C21 C22 N17 120.432(19) . . ?
H22 C22 N17 119.784(12) . . ?
H22 C22 C21 119.784(11) . . ?
H66a C66 N67 108.891(11) . . ?
H66b C66 N67 108.891(8) . . ?
H66b C66 H66a 107.7 . . ?
C61 C66 N67 113.400(15) . . ?
C61 C66 H66a 108.891(9) . . ?
C61 C66 H66b 108.891(10) . . ?
H13 C13 C12 119.766(11) . . ?
C14 C13 C12 120.468(19) . . ?
C14 C13 H13 119.766(12) . . ?
C13 C14 C15 119.391(18) . . ?
H14 C14 C15 120.304(10) . . ?
H14 C14 C13 120.304(12) . . ?
H20 C20 C21 120.546(9) . . ?
C19 C20 C21 118.908(17) . . ?
C19 C20 H20 120.546(12) . . ?
C20 C19 C18 119.801(19) . . ?
H19 C19 C18 120.100(11) . . ?
H19 C19 C20 120.100(12) . . ?
C66 C61 C60 121.908(18) . . ?
C62 C61 C60 118.365(16) . . ?
C62 C61 C66 119.603(14) . . ?
H6 C6 C5 119.541(12) . . ?
C7 C6 C5 120.919(17) . . ?
C7 C6 H6 119.541(9) . . ?
H2 C2 C1 119.047(10) . . ?
C3 C2 C1 121.906(15) . . ?
C3 C2 H2 119.047(9) . . ?
H51 C51 C59A 121.440(12) . . ?
C52 C51 C59A 117.120(19) . . ?
C52 C51 H51 121.440(11) . . ?
C6 C7 C8 121.522(15) . . ?
H7 C7 C8 119.239(11) . . ?
H7 C7 C6 119.239(9) . . ?
H54 C54 C54A 120.556(11) . . ?
C53 C54 C54A 118.888(19) . . ?
C53 C54 H54 120.556(12) . . ?
C2 C3 C4 121.104(17) . . ?
H3 C3 C4 119.448(12) . . ?
H3 C3 C2 119.448(9) . . ?
H68 C68 N67 119.641(12) . . ?
C69 C68 N67 120.718(19) . . ?
C69 C68 H68 119.641(11) . . ?
H64 C64 C65 120.135(9) . . ?
C63 C64 C65 119.730(16) . . ?
C63 C64 H64 120.135(12) . . ?
H56 C56 C55 119.306(12) . . ?
C57 C56 C55 121.388(18) . . ?
C57 C56 H56 119.306(10) . . ?
H71 C71 C72 120.016(11) . . ?
C70 C71 C72 119.968(19) . . ?
C70 C71 H71 120.016(12) . . ?
H62 C62 C61 119.603(9) . . ?
C63 C62 C61 120.793(15) . . ?
C63 C62 H62 119.603(11) . . ?
H2Aa C2A S2A 109.5 . . ?
H2Ab C2A S2A 109.5 . . ?
H2Ab C2A H2Aa 109.5 . . ?
H2Ac C2A S2A 109.5 . . ?
H2Ac C2A H2Aa 109.5 . . ?
H2Ac C2A H2Ab 109.5 . . ?
C62 C63 C64 120.121(19) . . ?
H63 C63 C64 119.940(12) . . ?
H63 C63 C62 119.940(11) . . ?
C56 C57 C58 121.406(17) . . ?
H57 C57 C58 119.297(11) . . ?
H57 C57 C56 119.297(10) . . ?
H52 C52 C51 119.315(11) . . ?
C53 C52 C51 121.370(17) . . ?
C53 C52 H52 119.315(10) . . ?
H69 C69 C68 120.152(11) . . ?
C70 C69 C68 119.697(16) . . ?
C70 C69 H69 120.152(9) . . ?
C52 C53 C54 121.105(18) . . ?
H53 C53 C54 119.448(12) . . ?
H53 C53 C52 119.448(10) . . ?
C69 C70 C71 118.853(17) . . ?
H70 C70 C71 120.573(12) . . ?
H70 C70 C69 120.573(9) . . ?
H1Aa C1A S1A 109.5 . . ?
H1Ab C1A S1A 109.5 . . ?
H1Ab C1A H1Aa 109.5 . . ?
H1Ac C1A S1A 109.5 . . ?
H1Ac C1A H1Aa 109.5 . . ?
H1Ac C1A H1Ab 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.490
_oxdiff_exptl_absorpt_empirical_full_min 0.388
