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

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

data_20241202_b15cr5-nh-aac-ph_1
_database_code_depnum_ccdc_archive 'CCDC 2428279'
loop_
_audit_author_name
_audit_author_address
'Akitaka Ito'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
ito.akitaka@kochi-tech.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 Cl N2 O7'
_chemical_formula_sum            'C24 H25 Cl N2 O7'
_chemical_formula_weight         488.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H25 Cl1 N2 O7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.6695(5)
_cell_length_b                   8.4232(2)
_cell_length_c                   19.7536(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.105(4)
_cell_angle_gamma                90
_cell_volume                     2319.99(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8040
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      30.1010
_cell_measurement_theta_min      2.0880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0337
0 -1 0 0.1448
0 1 0 0.1364
0 0 -1 0.0360
-1 0 1 0.0078
1 0 -1 0.0137

_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.021
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0016 -0.0001 0.9992 -0.0144 -0.0299 0.0642
-0.0014 -1.0002 0.0000 0.0280 0.0694 0.0385
0.0014 1.0002 -0.0000 -0.0280 -0.0694 -0.0385
-0.0014 0.0001 -0.9995 -0.0177 0.0214 -0.0256
-0.9988 -0.0000 0.9999 0.0498 -0.0129 -0.0129
0.9988 0.0000 -0.9999 -0.0498 0.0129 0.0129

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  13.00   0.50   73.91    --   12.72  86.00 -52.00   52
  2  ω    -39.00  42.00   0.50   73.91    --  -13.34  86.00 -52.00  162
  3  ω    -72.00  -4.00   0.50   73.91    --   12.72 -19.00 -30.00  136
  4  ω    -22.00  28.00   0.50   73.91    --  -13.34 -99.00  30.00  100
  5  ω    -10.00  51.00   0.50   73.91    --   12.72 -86.00-171.00  122
  6  ω    -98.00 -57.00   0.50   73.91    --  -13.34-178.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0320928000
_diffrn_orient_matrix_UB_12      -0.0279951000
_diffrn_orient_matrix_UB_13      0.0177791000
_diffrn_orient_matrix_UB_21      -0.0084764000
_diffrn_orient_matrix_UB_22      -0.0694103000
_diffrn_orient_matrix_UB_23      -0.0213903000
_diffrn_orient_matrix_UB_31      0.0385455000
_diffrn_orient_matrix_UB_32      -0.0385409000
_diffrn_orient_matrix_UB_33      0.0255757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3794
_reflns_number_total             4744
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+1.2624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00A,H00B), C00O(H00C,H00D), C00P(H00E,H00F), C00Q(H00G,H00I), C00R(H00J,
 H00N), C00S(H00O,H00P), C00T(H00Q,H00R), C00U(H00S,H00T)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.55273(3) 0.74830(5) 0.51233(2) 0.02326(12) Uani 1 1 d . . . . .
O002 O 0.37984(9) 0.82025(15) 0.77538(6) 0.0239(3) Uani 1 1 d . . . . .
O003 O 0.33870(9) 0.56675(15) 0.97087(6) 0.0243(3) Uani 1 1 d . . . . .
O004 O 0.45558(9) 0.54431(15) 0.77657(6) 0.0245(3) Uani 1 1 d . . . . .
O005 O 0.41413(9) 0.28877(15) 0.85976(6) 0.0273(3) Uani 1 1 d . . . . .
O006 O 0.50535(9) 0.83617(15) 0.35373(6) 0.0249(3) Uani 1 1 d . . . . .
O007 O 0.22825(9) 1.01323(16) 0.38864(6) 0.0271(3) Uani 1 1 d . . . . .
O008 O 0.25165(9) 0.82024(16) 0.85737(6) 0.0267(3) Uani 1 1 d . . . . .
N009 N 0.33119(11) 0.88132(18) 0.52171(7) 0.0221(3) Uani 1 1 d . . . . .
H009 H 0.281220 0.942945 0.517238 0.027 Uiso 1 1 calc R U . . .
N00A N 0.35658(10) 0.93983(18) 0.34975(7) 0.0206(3) Uani 1 1 d . . . . .
C00B C 0.44562(12) 0.8643(2) 0.38275(9) 0.0195(4) Uani 1 1 d . . . . .
C00C C 0.36764(12) 0.8797(2) 0.46716(9) 0.0196(4) Uani 1 1 d . . . . .
C00D C 0.44936(12) 0.8293(2) 0.45600(9) 0.0195(4) Uani 1 1 d . . . . .
C00E C 0.38583(12) 0.7699(2) 0.71146(9) 0.0195(4) Uani 1 1 d . . . . .
C00F C 0.36582(12) 0.7926(2) 0.58625(9) 0.0202(4) Uani 1 1 d . . . . .
C00G C 0.42780(12) 0.6193(2) 0.71220(9) 0.0209(4) Uani 1 1 d . . . . .
C00H C 0.35668(12) 0.8573(2) 0.64900(9) 0.0206(4) Uani 1 1 d . . . . .
H00H H 0.330623 0.960604 0.648804 0.025 Uiso 1 1 calc R U . . .
C00I C 0.30600(13) 0.9539(2) 0.39821(9) 0.0211(4) Uani 1 1 d . . . . .
C00J C 0.32374(13) 0.9854(2) 0.27623(9) 0.0214(4) Uani 1 1 d . . . . .
C00K C 0.40340(13) 0.6421(2) 0.58630(9) 0.0228(4) Uani 1 1 d . . . . .
H00K H 0.406887 0.596747 0.543145 0.027 Uiso 1 1 calc R U . . .
C00L C 0.43611(13) 0.5571(2) 0.64968(9) 0.0229(4) Uani 1 1 d . . . . .
H00L H 0.464379 0.455550 0.649953 0.027 Uiso 1 1 calc R U . . .
C00M C 0.38644(14) 1.0626(2) 0.24743(10) 0.0285(4) Uani 1 1 d . . . . .
H00M H 0.449347 1.088736 0.276661 0.034 Uiso 1 1 calc R U . . .
C00N C 0.49165(14) 0.3856(2) 0.77773(9) 0.0258(4) Uani 1 1 d . . . . .
H00A H 0.553388 0.386388 0.767226 0.031 Uiso 1 1 calc R U . . .
H00B H 0.445446 0.319324 0.741600 0.031 Uiso 1 1 calc R U . . .
C00O C 0.40003(14) 0.3536(2) 0.92197(9) 0.0263(4) Uani 1 1 d . . . . .
H00C H 0.458817 0.337497 0.962792 0.032 Uiso 1 1 calc R U . . .
H00D H 0.346918 0.296433 0.932350 0.032 Uiso 1 1 calc R U . . .
C00P C 0.37669(14) 0.5294(2) 0.91415(9) 0.0241(4) Uani 1 1 d . . . . .
H00E H 0.435158 0.592433 0.918406 0.029 Uiso 1 1 calc R U . . .
H00F H 0.328797 0.551716 0.867346 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.50535(14) 0.3211(2) 0.85097(10) 0.0267(4) Uani 1 1 d . . . . .
H00G H 0.543762 0.222352 0.857882 0.032 Uiso 1 1 calc R U . . .
H00I H 0.540542 0.399275 0.887080 0.032 Uiso 1 1 calc R U . . .
C00R C 0.32745(14) 0.7325(2) 0.98068(10) 0.0280(4) Uani 1 1 d . . . . .
H00J H 0.386291 0.787877 0.979132 0.034 Uiso 1 1 calc R U . . .
H00N H 0.321385 0.749229 1.028705 0.034 Uiso 1 1 calc R U . . .
C00S C 0.30561(14) 0.9553(2) 0.84862(9) 0.0259(4) Uani 1 1 d . . . . .
H00O H 0.369778 0.954160 0.884878 0.031 Uiso 1 1 calc R U . . .
H00P H 0.272309 1.054075 0.854502 0.031 Uiso 1 1 calc R U . . .
C00T C 0.31543(13) 0.9486(2) 0.77512(9) 0.0237(4) Uani 1 1 d . . . . .
H00Q H 0.252231 0.929521 0.739196 0.028 Uiso 1 1 calc R U . . .
H00R H 0.341573 1.049923 0.763665 0.028 Uiso 1 1 calc R U . . .
C00U C 0.24312(14) 0.8070(2) 0.92708(9) 0.0267(4) Uani 1 1 d . . . . .
H00S H 0.185282 0.743433 0.924276 0.032 Uiso 1 1 calc R U . . .
H00T H 0.233383 0.914381 0.943985 0.032 Uiso 1 1 calc R U . . .
C00V C 0.23118(14) 0.9491(2) 0.23452(10) 0.0288(4) Uani 1 1 d . . . . .
H00V H 0.188305 0.896601 0.254539 0.035 Uiso 1 1 calc R U . . .
C00W C 0.35686(15) 1.1014(3) 0.17568(11) 0.0352(5) Uani 1 1 d . . . . .
H00W H 0.399899 1.153073 0.155550 0.042 Uiso 1 1 calc R U . . .
C00X C 0.26521(16) 1.0652(3) 0.13346(10) 0.0358(5) Uani 1 1 d . . . . .
H00X H 0.245330 1.091134 0.084229 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.20210(16) 0.9910(3) 0.16280(10) 0.0353(5) Uani 1 1 d . . . . .
H00Y H 0.138508 0.968465 0.133781 0.042 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
Cl01 C00D 1.7191(17) . ?
O002 C00E 1.360(2) . ?
O002 C00T 1.435(2) . ?
O003 C00P 1.433(2) . ?
O003 C00R 1.426(2) . ?
O004 C00G 1.364(2) . ?
O004 C00N 1.435(2) . ?
O005 C00O 1.417(2) . ?
O005 C00Q 1.428(2) . ?
O006 C00B 1.210(2) . ?
O007 C00I 1.205(2) . ?
O008 C00S 1.427(2) . ?
O008 C00U 1.425(2) . ?
N009 H009 0.8800 . ?
N009 C00C 1.344(2) . ?
N009 C00F 1.428(2) . ?
N00A C00B 1.417(2) . ?
N00A C00I 1.387(2) . ?
N00A C00J 1.433(2) . ?
C00B C00D 1.461(2) . ?
C00C C00D 1.353(2) . ?
C00C C00I 1.516(2) . ?
C00E C00G 1.408(2) . ?
C00E C00H 1.385(2) . ?
C00F C00H 1.398(2) . ?
C00F C00K 1.382(3) . ?
C00G C00L 1.382(2) . ?
C00H H00H 0.9500 . ?
C00J C00M 1.384(3) . ?
C00J C00V 1.386(3) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.392(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00M C00W 1.386(3) . ?
C00N H00A 0.9900 . ?
C00N H00B 0.9900 . ?
C00N C00Q 1.499(2) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C00P 1.517(3) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00Q H00I 0.9900 . ?
C00R H00J 0.9900 . ?
C00R H00N 0.9900 . ?
C00R C00U 1.494(3) . ?
C00S H00O 0.9900 . ?
C00S H00P 0.9900 . ?
C00S C00T 1.504(2) . ?
C00T H00Q 0.9900 . ?
C00T H00R 0.9900 . ?
C00U H00S 0.9900 . ?
C00U H00T 0.9900 . ?
C00V H00V 0.9500 . ?
C00V C00Y 1.392(3) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.378(3) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.384(3) . ?
C00Y H00Y 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00E O002 C00T 117.65(13) . . ?
C00R O003 C00P 114.26(14) . . ?
C00G O004 C00N 116.64(13) . . ?
C00O O005 C00Q 115.26(14) . . ?
C00U O008 C00S 113.47(14) . . ?
C00C N009 H009 116.9 . . ?
C00C N009 C00F 126.21(15) . . ?
C00F N009 H009 116.9 . . ?
C00B N00A C00J 123.94(14) . . ?
C00I N00A C00B 109.60(13) . . ?
C00I N00A C00J 126.38(15) . . ?
O006 C00B N00A 124.73(15) . . ?
O006 C00B C00D 128.31(16) . . ?
N00A C00B C00D 106.96(14) . . ?
N009 C00C C00D 136.69(17) . . ?
N009 C00C C00I 116.19(15) . . ?
C00D C00C C00I 107.11(14) . . ?
C00B C00D Cl01 118.38(13) . . ?
C00C C00D Cl01 131.84(14) . . ?
C00C C00D C00B 109.63(15) . . ?
O002 C00E C00G 115.17(15) . . ?
O002 C00E C00H 124.75(16) . . ?
C00H C00E C00G 120.05(15) . . ?
C00H C00F N009 118.82(16) . . ?
C00K C00F N009 120.78(15) . . ?
C00K C00F C00H 120.32(16) . . ?
O004 C00G C00E 115.48(15) . . ?
O004 C00G C00L 125.02(16) . . ?
C00L C00G C00E 119.49(16) . . ?
C00E C00H C00F 119.64(17) . . ?
C00E C00H H00H 120.2 . . ?
C00F C00H H00H 120.2 . . ?
O007 C00I N00A 127.64(16) . . ?
O007 C00I C00C 125.66(15) . . ?
N00A C00I C00C 106.69(14) . . ?
C00M C00J N00A 119.02(16) . . ?
C00M C00J C00V 120.83(17) . . ?
C00V C00J N00A 120.13(16) . . ?
C00F C00K H00K 120.1 . . ?
C00F C00K C00L 119.90(16) . . ?
C00L C00K H00K 120.1 . . ?
C00G C00L C00K 120.50(17) . . ?
C00G C00L H00L 119.8 . . ?
C00K C00L H00L 119.8 . . ?
C00J C00M H00M 120.2 . . ?
C00J C00M C00W 119.60(18) . . ?
C00W C00M H00M 120.2 . . ?
O004 C00N H00A 110.3 . . ?
O004 C00N H00B 110.3 . . ?
O004 C00N C00Q 106.93(14) . . ?
H00A C00N H00B 108.6 . . ?
C00Q C00N H00A 110.3 . . ?
C00Q C00N H00B 110.3 . . ?
O005 C00O H00C 109.2 . . ?
O005 C00O H00D 109.2 . . ?
O005 C00O C00P 112.14(15) . . ?
H00C C00O H00D 107.9 . . ?
C00P C00O H00C 109.2 . . ?
C00P C00O H00D 109.2 . . ?
O003 C00P C00O 105.38(14) . . ?
O003 C00P H00E 110.7 . . ?
O003 C00P H00F 110.7 . . ?
C00O C00P H00E 110.7 . . ?
C00O C00P H00F 110.7 . . ?
H00E C00P H00F 108.8 . . ?
O005 C00Q C00N 109.68(15) . . ?
O005 C00Q H00G 109.7 . . ?
O005 C00Q H00I 109.7 . . ?
C00N C00Q H00G 109.7 . . ?
C00N C00Q H00I 109.7 . . ?
H00G C00Q H00I 108.2 . . ?
O003 C00R H00J 108.6 . . ?
O003 C00R H00N 108.6 . . ?
O003 C00R C00U 114.85(16) . . ?
H00J C00R H00N 107.5 . . ?
C00U C00R H00J 108.6 . . ?
C00U C00R H00N 108.6 . . ?
O008 C00S H00O 110.1 . . ?
O008 C00S H00P 110.1 . . ?
O008 C00S C00T 108.09(15) . . ?
H00O C00S H00P 108.4 . . ?
C00T C00S H00O 110.1 . . ?
C00T C00S H00P 110.1 . . ?
O002 C00T C00S 106.56(14) . . ?
O002 C00T H00Q 110.4 . . ?
O002 C00T H00R 110.4 . . ?
C00S C00T H00Q 110.4 . . ?
C00S C00T H00R 110.4 . . ?
H00Q C00T H00R 108.6 . . ?
O008 C00U C00R 114.57(15) . . ?
O008 C00U H00S 108.6 . . ?
O008 C00U H00T 108.6 . . ?
C00R C00U H00S 108.6 . . ?
C00R C00U H00T 108.6 . . ?
H00S C00U H00T 107.6 . . ?
C00J C00V H00V 120.6 . . ?
C00J C00V C00Y 118.88(19) . . ?
C00Y C00V H00V 120.6 . . ?
C00M C00W H00W 119.9 . . ?
C00X C00W C00M 120.20(19) . . ?
C00X C00W H00W 119.9 . . ?
C00W C00X H00X 120.0 . . ?
C00W C00X C00Y 120.01(18) . . ?
C00Y C00X H00X 120.0 . . ?
C00V C00Y H00Y 119.8 . . ?
C00X C00Y C00V 120.5(2) . . ?
C00X C00Y H00Y 119.8 . . ?

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
O002 C00E C00G O004 0.7(2) . . . . ?
O002 C00E C00G C00L 179.28(15) . . . . ?
O002 C00E C00H C00F -179.59(16) . . . . ?
O003 C00R C00U O008 -70.3(2) . . . . ?
O004 C00G C00L C00K 178.46(17) . . . . ?
O004 C00N C00Q O005 72.33(19) . . . . ?
O005 C00O C00P O003 164.27(14) . . . . ?
O006 C00B C00D Cl01 4.2(3) . . . . ?
O006 C00B C00D C00C -179.75(18) . . . . ?
O008 C00S C00T O002 -70.76(18) . . . . ?
N009 C00C C00D Cl01 -4.1(3) . . . . ?
N009 C00C C00D C00B -179.5(2) . . . . ?
N009 C00C C00I O007 0.0(3) . . . . ?
N009 C00C C00I N00A 179.91(15) . . . . ?
N009 C00F C00H C00E 177.06(15) . . . . ?
N009 C00F C00K C00L -179.53(16) . . . . ?
N00A C00B C00D Cl01 -175.84(12) . . . . ?
N00A C00B C00D C00C 0.2(2) . . . . ?
N00A C00J C00M C00W 177.30(18) . . . . ?
N00A C00J C00V C00Y -178.22(18) . . . . ?
C00B N00A C00I O007 179.27(18) . . . . ?
C00B N00A C00I C00C -0.63(19) . . . . ?
C00B N00A C00J C00M -45.8(3) . . . . ?
C00B N00A C00J C00V 132.75(19) . . . . ?
C00C N009 C00F C00H 148.38(17) . . . . ?
C00C N009 C00F C00K -34.8(3) . . . . ?
C00D C00C C00I O007 -179.13(18) . . . . ?
C00D C00C C00I N00A 0.78(19) . . . . ?
C00E O002 C00T C00S 167.37(15) . . . . ?
C00E C00G C00L C00K 0.0(3) . . . . ?
C00F N009 C00C C00D -14.5(3) . . . . ?
C00F N009 C00C C00I 166.68(16) . . . . ?
C00F C00K C00L C00G 2.6(3) . . . . ?
C00G O004 C00N C00Q -172.91(15) . . . . ?
C00G C00E C00H C00F 2.4(3) . . . . ?
C00H C00E C00G O004 178.86(15) . . . . ?
C00H C00E C00G C00L -2.5(3) . . . . ?
C00H C00F C00K C00L -2.8(3) . . . . ?
C00I N00A C00B O006 -179.73(17) . . . . ?
C00I N00A C00B C00D 0.28(19) . . . . ?
C00I N00A C00J C00M 137.89(19) . . . . ?
C00I N00A C00J C00V -43.6(3) . . . . ?
C00I C00C C00D Cl01 174.75(14) . . . . ?
C00I C00C C00D C00B -0.6(2) . . . . ?
C00J N00A C00B O006 3.4(3) . . . . ?
C00J N00A C00B C00D -176.61(15) . . . . ?
C00J N00A C00I O007 -3.9(3) . . . . ?
C00J N00A C00I C00C 176.16(16) . . . . ?
C00J C00M C00W C00X 0.8(3) . . . . ?
C00J C00V C00Y C00X 1.1(3) . . . . ?
C00K C00F C00H C00E 0.2(3) . . . . ?
C00M C00J C00V C00Y 0.3(3) . . . . ?
C00M C00W C00X C00Y 0.5(3) . . . . ?
C00N O004 C00G C00E 175.28(15) . . . . ?
C00N O004 C00G C00L -3.2(3) . . . . ?
C00O O005 C00Q C00N -129.46(16) . . . . ?
C00P O003 C00R C00U 76.2(2) . . . . ?
C00Q O005 C00O C00P 78.36(19) . . . . ?
C00R O003 C00P C00O 169.69(15) . . . . ?
C00S O008 C00U C00R -82.2(2) . . . . ?
C00T O002 C00E C00G -163.04(15) . . . . ?
C00T O002 C00E C00H 18.9(2) . . . . ?
C00U O008 C00S C00T 175.83(14) . . . . ?
C00V C00J C00M C00W -1.2(3) . . . . ?
C00W C00X C00Y C00V -1.5(3) . . . . ?

_olex2_date_sample_data_collection 2024-12-02
_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 1.156
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_20241214_b15cr5-nh-aac-ph_k_1
_database_code_depnum_ccdc_archive 'CCDC 2428376'
loop_
_audit_author_name
_audit_author_address
'Akitaka Ito'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_20241214_b15cr5-nh-aac-ph_k_1 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The orientation of the guest water molecules could not be identified.
;
_vrf_PLAT080_20241214_b15cr5-nh-aac-ph_k_1 
;
PROBLEM: Maximum Shift/Error ............................       3.00 Why ?
RESPONSE: The orientation of the guest water molecules could not be identified.
;
# Added during the CSD deposition process: Monday 03 March 2025 10:27 AM
# end Validation Reply Form

_audit_creation_date             2024-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
ito.akitaka@kochi-tech.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H50 Cl2 K N4 O14, Cl, 1.75(C H4 O), H O0.75, 1.65(H2 O)'
_chemical_formula_sum            'C49.75 H61.30 Cl3 K N4 O18.15'
_chemical_formula_weight         1151.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H50 Cl3 K1 N4 O14'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.0536(4)
_cell_length_b                   14.4733(5)
_cell_length_c                   17.4640(5)
_cell_angle_alpha                90.685(2)
_cell_angle_beta                 105.563(2)
_cell_angle_gamma                108.209(3)
_cell_volume                     2772.69(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10178
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      29.9920
_cell_measurement_theta_min      2.0000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0110
0 0 1 0.0068
-2 2 1 0.0836
2 -2 -1 0.1027
0 -2 -1 0.0360
0 2 1 0.0546
1 0 1 0.0703

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 0.0003 -1.0004 0.0242 0.0018 0.0348
0.0002 -0.0003 1.0004 -0.0242 -0.0018 -0.0348
-2.0006 2.0016 1.0010 -0.0469 -0.1253 0.0195
2.0006 -2.0016 -1.0010 0.0469 0.1253 -0.0195
0.0008 -2.0012 -1.0006 -0.0254 0.0819 0.0784
-0.0008 2.0012 1.0006 0.0254 -0.0819 -0.0784
1.0001 -0.0005 1.0002 0.0119 0.0199 -0.0837

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  66.00   0.50  126.02    --  -13.19  46.00-100.00  204
  2  ω     65.00  95.00   0.50  126.02    --   12.56 178.00  60.00   60
  3  ω     46.00  93.00   0.50  126.02    --   12.56 178.00 120.00   94
  4  ω     49.00  92.00   0.50  126.02    --   12.56 178.00  30.00   86
  5  ω     46.00  74.00   0.50  126.02    --   12.56 178.00 -60.00   56
  6  ω     46.00  81.00   0.50  126.02    --   12.56 178.00 150.00   70
  7  ω    -68.00 -25.00   0.50  126.02    --   12.56 -19.00  90.00   86
  8  ω    -21.00  32.00   0.50  126.02    --  -13.19 -99.00  90.00  106
  9  ω    -66.00 -41.00   0.50  126.02    --  -13.19-178.00 -30.00   50
 10  ω    -97.00 -41.00   0.50  126.02    --  -13.19-178.00   0.00  112
 11  ω    -86.00  10.00   0.50  126.02    --  -13.19 -46.00 109.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0361722000
_diffrn_orient_matrix_UB_12      0.0248224000
_diffrn_orient_matrix_UB_13      -0.0242373000
_diffrn_orient_matrix_UB_21      0.0217203000
_diffrn_orient_matrix_UB_22      -0.0399781000
_diffrn_orient_matrix_UB_23      -0.0018380000
_diffrn_orient_matrix_UB_31      -0.0489919000
_diffrn_orient_matrix_UB_32      -0.0218338000
_diffrn_orient_matrix_UB_33      -0.0347332000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8310
_reflns_number_total             11304
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11304
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          2.999
_refine_ls_shift/su_mean         0.104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1062P)²+3.4644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2-H2A \\sim O2A-H2AA
 with sigma of 0.02
 O2-H2B \\sim O2A-H2AB
 with sigma of 0.02
 H2A-H2B \\sim H2AA-H2AB
 with sigma of 0.04
3. Others
 Fixed Sof: O01Y(0.75) H6(0.25) HD(0.75) O01Z(0.75) H5(0.75) O021(0.75)
 H02K(0.75) H02L(0.75) C025(0.75) H02H(0.75) H02I(0.75) H02J(0.75) O2(0.2)
 H2A(0.2) H2B(0.2) O1(0.5) H1A(0.5) H1B(0.5) O2A(0.2) H2AA(0.2) H2AB(0.2)
4.a Free rotating group:
 O01Y(H6,HD), O021(H02K,H02L), O2(H2A,H2B), O1(H1A,H1B), O2A(H2AA,H2AB)
4.b Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C010(H01A,H01B), C01C(H01C,H01D), C01D(H01E,H01F), C01G(H01I,
 H01J), C01H(H01K,H01L), C01M(H01P,H01Q), C01N(H01R,H01S), C01P(H01U,H01V),
 C01Q(H01W,H01X), C01R(H01Y,H), C01S(H01Z,HA), C01T(H01,HB), C01X(H4,HC),
 C020(H02A,H02B), C023(H02C,H02D)
4.c Aromatic/amide H refined with riding coordinates:
 N00K(H00K), N00L(H00L), C00V(H00V), C00X(H00X), C00Z(H00Z), C011(H011),
 C016(H016), C017(H017), C019(H019), C01E(H01G), C01F(H01H), C01J(H01M),
 C01K(H01N), C01L(H01O), C01O(H01T), C01U(H1), C01V(H2), C01W(H3)
4.d Idealised Me refined as rotating group:
 C022(H02E,H02F,H02G), C025(H02H,H02I,H02J)
4.e Idealised tetrahedral OH refined as rotating group:
 O00N(H00N), O01Z(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl02 Cl 0.15953(8) 0.60286(6) 0.60965(5) 0.0294(2) Uani 1 1 d . . . . .
Cl03 Cl 0.64741(8) 0.40779(6) 0.71437(6) 0.0358(2) Uani 1 1 d . . . . .
Cl04 Cl 0.22363(14) 0.71165(11) 0.84693(10) 0.0765(4) Uani 1 1 d . . . . .
O005 O -0.1113(2) 0.07188(16) 0.74549(13) 0.0267(5) Uani 1 1 d . . . . .
O006 O 0.2658(2) 0.79120(17) 0.53228(14) 0.0275(5) Uani 1 1 d . . . . .
O007 O 0.0274(2) 0.17151(17) 0.65106(13) 0.0262(5) Uani 1 1 d . . . . .
O008 O 0.2535(2) 0.20663(17) 0.70602(14) 0.0291(6) Uani 1 1 d . . . . .
O009 O 0.5045(2) 0.61989(17) 0.48482(15) 0.0304(6) Uani 1 1 d . . . . .
O00A O -0.0431(2) 0.30858(17) 0.78451(14) 0.0304(6) Uani 1 1 d . . . . .
O00B O 0.3236(2) 0.13251(18) 0.84608(14) 0.0319(6) Uani 1 1 d . . . . .
O00C O 0.0802(2) 0.00092(17) 0.83413(14) 0.0318(6) Uani 1 1 d . . . . .
O00D O 0.6705(2) 0.76300(18) 0.67745(16) 0.0352(6) Uani 1 1 d . . . . .
O00E O 0.3321(2) 0.35451(18) 0.94496(15) 0.0341(6) Uani 1 1 d . . . . .
O00F O 0.2006(2) 0.42167(18) 0.83685(15) 0.0318(6) Uani 1 1 d . . . . .
O00G O 0.2124(2) 0.18039(18) 0.99129(14) 0.0347(6) Uani 1 1 d . . . . .
O00H O -0.0244(3) 0.2016(2) 0.92444(15) 0.0385(6) Uani 1 1 d . . . . .
O00I O 0.8389(3) 0.53142(19) 0.63443(16) 0.0363(6) Uani 1 1 d . . . . .
N00J N 0.3985(3) 0.72582(19) 0.49529(17) 0.0248(6) Uani 1 1 d . . . . .
N00K N 0.3436(3) 0.48632(19) 0.55514(16) 0.0237(6) Uani 1 1 d . . . . .
H00K H 0.407748 0.475197 0.547508 0.028 Uiso 1 1 calc R U . . .
N00L N 0.5465(3) 0.6006(2) 0.74567(18) 0.0312(7) Uani 1 1 d . . . . .
H00L H 0.519427 0.650456 0.736562 0.037 Uiso 1 1 calc R U . . .
N00M N 0.7782(3) 0.6675(2) 0.64583(18) 0.0302(7) Uani 1 1 d . . . . .
O00N O 0.4503(3) 0.7483(2) 0.7801(2) 0.0532(8) Uani 1 1 d . . . . .
H00N H 0.381847 0.717998 0.786165 0.080 Uiso 1 1 calc R U . . .
C00O C 0.4565(3) 0.8090(2) 0.4589(2) 0.0232(7) Uani 1 1 d . . . . .
C00P C 0.3356(3) 0.5759(2) 0.54381(18) 0.0211(7) Uani 1 1 d . . . . .
C00Q C 0.3042(3) 0.7238(2) 0.52983(19) 0.0239(7) Uani 1 1 d . . . . .
C00R C 0.2577(3) 0.4075(2) 0.57841(19) 0.0212(7) Uani 1 1 d . . . . .
C00S C 0.4251(3) 0.6404(2) 0.50402(19) 0.0231(7) Uani 1 1 d . . . . .
C00T C 0.2691(3) 0.6284(2) 0.55996(19) 0.0226(7) Uani 1 1 d . . . . .
C00U C 0.0964(3) 0.2516(2) 0.62418(19) 0.0233(7) Uani 1 1 d . . . . .
C00V C 0.1339(3) 0.3881(2) 0.54702(19) 0.0242(7) Uani 1 1 d . . . . .
H00V H 0.104222 0.427761 0.509264 0.029 Uiso 1 1 calc R U . . .
C00W C -0.1021(3) 0.1510(2) 0.6277(2) 0.0259(7) Uani 1 1 d . . . . .
H00A H -0.134683 0.144212 0.568800 0.031 Uiso 1 1 calc R U . . .
H00B H -0.123057 0.204088 0.650421 0.031 Uiso 1 1 calc R U . . .
C00X C 0.3029(3) 0.3483(2) 0.63190(19) 0.0222(7) Uani 1 1 d . . . . .
H00X H 0.388311 0.361405 0.652647 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.2225(3) 0.2707(2) 0.65422(19) 0.0236(7) Uani 1 1 d . . . . .
C00Z C 0.0526(3) 0.3107(2) 0.57061(19) 0.0244(7) Uani 1 1 d . . . . .
H00Z H -0.032695 0.298263 0.550155 0.029 Uiso 1 1 calc R U . . .
C010 C -0.1536(3) 0.0563(2) 0.66041(19) 0.0263(7) Uani 1 1 d . . . . .
H01A H -0.243745 0.034546 0.642375 0.032 Uiso 1 1 calc R U . . .
H01B H -0.126571 0.004896 0.640849 0.032 Uiso 1 1 calc R U . . .
C011 C 0.3980(3) 0.8215(3) 0.3816(2) 0.0276(7) Uani 1 1 d . . . . .
H011 H 0.323011 0.774310 0.352414 0.033 Uiso 1 1 calc R U . . .
C012 C 0.7751(3) 0.5693(3) 0.6566(2) 0.0302(8) Uani 1 1 d . . . . .
C013 C 0.6310(3) 0.5956(2) 0.7105(2) 0.0287(8) Uani 1 1 d . . . . .
C014 C 0.6806(3) 0.5280(2) 0.6961(2) 0.0302(8) Uani 1 1 d . . . . .
C015 C 0.6935(3) 0.6871(2) 0.6766(2) 0.0283(8) Uani 1 1 d . . . . .
C016 C 0.4508(4) 0.9042(3) 0.3476(2) 0.0319(8) Uani 1 1 d . . . . .
H016 H 0.411354 0.913956 0.294957 0.038 Uiso 1 1 calc R U . . .
C017 C 0.5657(3) 0.8760(3) 0.5019(2) 0.0307(8) Uani 1 1 d . . . . .
H017 H 0.604747 0.866723 0.554784 0.037 Uiso 1 1 calc R U . . .
C018 C 0.4961(3) 0.5339(2) 0.7960(2) 0.0292(8) Uani 1 1 d . . . . .
C019 C 0.5602(4) 0.9720(3) 0.3900(2) 0.0336(8) Uani 1 1 d . . . . .
H019 H 0.595876 1.028485 0.366651 0.040 Uiso 1 1 calc R U . . .
C01A C 0.8681(4) 0.7390(3) 0.6196(2) 0.0307(8) Uani 1 1 d . . . . .
C01B C 0.3207(3) 0.4508(3) 0.8391(2) 0.0286(8) Uani 1 1 d . . . . .
C01C C 0.3796(3) 0.2193(3) 0.7409(2) 0.0295(8) Uani 1 1 d . . . . .
H01C H 0.419945 0.280441 0.777617 0.035 Uiso 1 1 calc R U . . .
H01D H 0.421488 0.222509 0.698920 0.035 Uiso 1 1 calc R U . . .
C01D C -0.1298(4) -0.0172(3) 0.7824(2) 0.0314(8) Uani 1 1 d . . . . .
H01E H -0.210459 -0.064222 0.753299 0.038 Uiso 1 1 calc R U . . .
H01F H -0.130303 -0.003866 0.838027 0.038 Uiso 1 1 calc R U . . .
C01E C 0.6179(4) 0.9579(3) 0.4665(2) 0.0359(9) Uani 1 1 d . . . . .
H01G H 0.693882 1.004354 0.495170 0.043 Uiso 1 1 calc R U . . .
C01F C 0.9908(4) 0.7515(3) 0.6531(2) 0.0344(8) Uani 1 1 d . . . . .
H01H H 1.015516 0.710838 0.691827 0.041 Uiso 1 1 calc R U . . .
C01G C 0.1172(3) 0.4496(3) 0.7727(2) 0.0331(8) Uani 1 1 d . . . . .
H01I H 0.113861 0.419845 0.720410 0.040 Uiso 1 1 calc R U . . .
H01J H 0.143747 0.521601 0.772491 0.040 Uiso 1 1 calc R U . . .
C01H C -0.0333(4) -0.0625(3) 0.7833(2) 0.0317(8) Uani 1 1 d . . . . .
H01K H -0.054413 -0.127411 0.803499 0.038 Uiso 1 1 calc R U . . .
H01L H -0.027022 -0.071184 0.728459 0.038 Uiso 1 1 calc R U . . .
C01I C 0.3939(3) 0.4123(2) 0.8986(2) 0.0301(8) Uani 1 1 d . . . . .
C01J C 0.5684(3) 0.4960(3) 0.8539(2) 0.0328(8) Uani 1 1 d . . . . .
H01M H 0.652700 0.511475 0.858523 0.039 Uiso 1 1 calc R U . . .
C01K C 0.3721(3) 0.5115(2) 0.7886(2) 0.0293(8) Uani 1 1 d . . . . .
H01N H 0.323227 0.538047 0.748990 0.035 Uiso 1 1 calc R U . . .
C01L C 0.8314(4) 0.7971(3) 0.5616(2) 0.0356(9) Uani 1 1 d . . . . .
H01O H 0.747292 0.786617 0.537346 0.043 Uiso 1 1 calc R U . . .
C01M C 0.2961(4) 0.0412(3) 0.8806(2) 0.0337(8) Uani 1 1 d . . . . .
H01P H 0.290850 0.053352 0.935173 0.040 Uiso 1 1 calc R U . . .
H01Q H 0.363620 0.014508 0.885075 0.040 Uiso 1 1 calc R U . . .
C01N C 0.3835(4) 0.1323(3) 0.7858(2) 0.0370(9) Uani 1 1 d . . . . .
H01R H 0.341682 0.071408 0.748930 0.044 Uiso 1 1 calc R U . . .
H01S H 0.469046 0.135945 0.810529 0.044 Uiso 1 1 calc R U . . .
C01O C 0.5168(3) 0.4350(3) 0.9053(2) 0.0336(8) Uani 1 1 d . . . . .
H01T H 0.566149 0.408944 0.945078 0.040 Uiso 1 1 calc R U . . .
C01P C 0.1798(4) -0.0328(3) 0.8328(2) 0.0361(9) Uani 1 1 d . . . . .
H01U H 0.181708 -0.042432 0.776978 0.043 Uiso 1 1 calc R U . . .
H01V H 0.169214 -0.096198 0.855573 0.043 Uiso 1 1 calc R U . . .
C01Q C 0.3981(4) 0.3082(3) 1.0046(2) 0.0346(9) Uani 1 1 d . . . . .
H01W H 0.469364 0.357680 1.041969 0.042 Uiso 1 1 calc R U . . .
H01X H 0.426990 0.262245 0.979244 0.042 Uiso 1 1 calc R U . . .
C01R C -0.1373(4) 0.2697(3) 0.8210(2) 0.0358(9) Uani 1 1 d . . . . .
H01Y H -0.185323 0.202100 0.796329 0.043 Uiso 1 1 calc R U . . .
H H -0.192660 0.309176 0.810436 0.043 Uiso 1 1 calc R U . . .
C01S C -0.0047(4) 0.4131(3) 0.7876(2) 0.0346(8) Uani 1 1 d . . . . .
H01Z H 0.000257 0.441671 0.840667 0.042 Uiso 1 1 calc R U . . .
HA H -0.064737 0.433306 0.746568 0.042 Uiso 1 1 calc R U . . .
C01T C 0.3095(4) 0.2549(3) 1.0474(2) 0.0387(9) Uani 1 1 d . . . . .
H01 H 0.350253 0.224876 1.092300 0.046 Uiso 1 1 calc R U . . .
HB H 0.276657 0.300673 1.069212 0.046 Uiso 1 1 calc R U . . .
C01U C 1.0762(4) 0.8242(3) 0.6291(3) 0.0414(10) Uani 1 1 d . . . . .
H1 H 1.160312 0.832750 0.651334 0.050 Uiso 1 1 calc R U . . .
C01V C 1.0424(5) 0.8840(3) 0.5742(3) 0.0462(11) Uani 1 1 d . . . . .
H2 H 1.102517 0.934633 0.559364 0.055 Uiso 1 1 calc R U . . .
C01W C 0.9194(5) 0.8701(3) 0.5401(3) 0.0452(11) Uani 1 1 d . . . . .
H3 H 0.895585 0.911202 0.501537 0.054 Uiso 1 1 calc R U . . .
C01X C -0.0898(4) 0.2684(3) 0.9108(2) 0.0428(10) Uani 1 1 d . . . . .
H4 H -0.035830 0.334597 0.935878 0.051 Uiso 1 1 calc R U . . .
HC H -0.158703 0.248200 0.934395 0.051 Uiso 1 1 calc R U . . .
O01Y O -0.0552(5) 0.6609(4) 0.8277(3) 0.0705(14) Uani 0.75 1 d G . P . .
H6 H -0.056985 0.712806 0.852511 0.106 Uiso 0.25 1 d G U P . .
HD H 0.022035 0.668816 0.837309 0.106 Uiso 0.75 1 d G U P . .
O01Z O 0.4217(4) 0.9866(4) 1.0832(3) 0.0637(12) Uani 0.75 1 d . . P . .
H5 H 0.407797 0.936041 1.053160 0.096 Uiso 0.75 1 calc R U P . .
C020 C 0.1089(4) 0.1380(3) 1.0186(3) 0.0476(11) Uani 1 1 d . . . . .
H02A H 0.136582 0.129173 1.075949 0.057 Uiso 1 1 calc R U . . .
H02B H 0.062688 0.072447 0.989094 0.057 Uiso 1 1 calc R U . . .
O021 O 0.4380(5) 0.8592(4) 0.9783(3) 0.0768(16) Uani 0.75 1 d G . P . .
H02K H 0.379676 0.811121 0.947049 0.115 Uiso 0.75 1 d G U P . .
H02L H 0.467434 0.904338 0.949798 0.115 Uiso 0.75 1 d G U P . .
C022 C 0.4433(5) 0.8304(3) 0.7391(3) 0.0529(12) Uani 1 1 d . . . . .
H02E H 0.368649 0.811742 0.694321 0.079 Uiso 1 1 calc R U . . .
H02F H 0.514312 0.854891 0.718788 0.079 Uiso 1 1 calc R U . . .
H02G H 0.442192 0.881684 0.775748 0.079 Uiso 1 1 calc R U . . .
C023 C 0.0256(5) 0.1976(4) 1.0085(2) 0.0547(12) Uani 1 1 d . . . . .
H02C H -0.040866 0.167606 1.032767 0.066 Uiso 1 1 calc R U . . .
H02D H 0.071327 0.264528 1.035486 0.066 Uiso 1 1 calc R U . . .
C025 C 0.3169(5) 0.9859(5) 1.0996(4) 0.0540(17) Uani 0.75 1 d . . P . .
H02H H 0.248253 0.962480 1.051031 0.081 Uiso 0.75 1 calc R U P . .
H02I H 0.324757 1.052271 1.118565 0.081 Uiso 0.75 1 calc R U P . .
H02J H 0.302384 0.942360 1.141046 0.081 Uiso 0.75 1 calc R U P . .
K1 K 0.12576(7) 0.20325(5) 0.82695(4) 0.02611(19) Uani 1 1 d . . . . .
O2 O -0.0882(12) 0.5204(11) 0.9270(9) 0.022(3) Uiso 0.2 1 d DG . P A 1
H2A H -0.131688 0.559064 0.917366 0.033 Uiso 0.2 1 d DG U P A 1
H2B H -0.022565 0.553486 0.964199 0.033 Uiso 0.2 1 d DG U P A 1
O1 O -0.2002(6) 0.4480(5) 1.0288(3) 0.0526(17) Uani 0.5 1 d G . P . .
H1A H -0.153471 0.484442 1.002787 0.079 Uiso 0.5 1 d G U P . .
H1B H -0.163378 0.410962 1.056226 0.079 Uiso 0.5 1 d G U P . .
O2A O -0.044(3) 0.522(2) 0.9647(17) 0.103(8) Uiso 0.2 1 d DG . P B 2
H2AA H 0.001077 0.569173 0.944839 0.12(14) Uiso 0.2 1 d DG . P B 2
H2AB H -0.115688 0.533664 0.957690 0.12(4) Uiso 0.2 1 d DG . P B 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
Cl02 C00T 1.718(3) . ?
Cl03 C014 1.713(3) . ?
O005 C010 1.426(4) . ?
O005 C01D 1.430(4) . ?
O005 K1 2.857(2) . ?
O006 C00Q 1.208(4) . ?
O007 C00U 1.370(4) . ?
O007 C00W 1.433(4) . ?
O007 K1 2.954(2) . ?
O008 C00Y 1.369(4) . ?
O008 C01C 1.428(4) . ?
O008 K1 2.922(3) . ?
O009 C00S 1.210(4) . ?
O00A C01R 1.418(5) . ?
O00A C01S 1.433(4) . ?
O00A K1 2.859(3) . ?
O00B C01M 1.439(4) . ?
O00B C01N 1.428(5) . ?
O00B K1 2.820(3) . ?
O00C C01H 1.431(4) . ?
O00C C01P 1.435(5) . ?
O00C K1 2.817(2) . ?
O00D C015 1.216(4) . ?
O00E C01I 1.364(4) . ?
O00E C01Q 1.439(4) . ?
O00E K1 2.994(3) . ?
O00F C01B 1.365(4) . ?
O00F C01G 1.445(4) . ?
O00F K1 2.993(3) . ?
O00G C01T 1.436(5) . ?
O00G C020 1.418(5) . ?
O00G K1 2.840(2) . ?
O00H C01X 1.414(5) . ?
O00H C023 1.439(5) . ?
O00H K1 2.793(3) . ?
O00I C012 1.208(4) . ?
N00J C00O 1.440(4) . ?
N00J C00Q 1.416(4) . ?
N00J C00S 1.371(4) . ?
N00K H00K 0.8800 . ?
N00K C00P 1.343(4) . ?
N00K C00R 1.428(4) . ?
N00L H00L 0.8800 . ?
N00L C013 1.343(5) . ?
N00L C018 1.420(5) . ?
N00M C012 1.427(4) . ?
N00M C015 1.371(5) . ?
N00M C01A 1.425(5) . ?
O00N H00N 0.8400 . ?
O00N C022 1.408(5) . ?
C00O C011 1.387(5) . ?
C00O C017 1.375(5) . ?
C00P C00S 1.519(4) . ?
C00P C00T 1.340(5) . ?
C00Q C00T 1.461(5) . ?
C00R C00V 1.379(5) . ?
C00R C00X 1.394(4) . ?
C00U C00Y 1.403(5) . ?
C00U C00Z 1.387(5) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.388(5) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00W C010 1.505(5) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.373(5) . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H011 0.9500 . ?
C011 C016 1.390(5) . ?
C012 C014 1.462(6) . ?
C013 C014 1.349(5) . ?
C013 C015 1.518(5) . ?
C016 H016 0.9500 . ?
C016 C019 1.379(5) . ?
C017 H017 0.9500 . ?
C017 C01E 1.394(5) . ?
C018 C01J 1.385(5) . ?
C018 C01K 1.396(5) . ?
C019 H019 0.9500 . ?
C019 C01E 1.380(5) . ?
C01A C01F 1.389(6) . ?
C01A C01L 1.392(5) . ?
C01B C01I 1.413(5) . ?
C01B C01K 1.380(5) . ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
C01C C01N 1.497(5) . ?
C01D H01E 0.9900 . ?
C01D H01F 0.9900 . ?
C01D C01H 1.500(5) . ?
C01E H01G 0.9500 . ?
C01F H01H 0.9500 . ?
C01F C01U 1.381(6) . ?
C01G H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01G C01S 1.493(6) . ?
C01H H01K 0.9900 . ?
C01H H01L 0.9900 . ?
C01I C01O 1.385(5) . ?
C01J H01M 0.9500 . ?
C01J C01O 1.396(5) . ?
C01K H01N 0.9500 . ?
C01L H01O 0.9500 . ?
C01L C01W 1.381(6) . ?
C01M H01P 0.9900 . ?
C01M H01Q 0.9900 . ?
C01M C01P 1.491(6) . ?
C01N H01R 0.9900 . ?
C01N H01S 0.9900 . ?
C01O H01T 0.9500 . ?
C01P H01U 0.9900 . ?
C01P H01V 0.9900 . ?
C01Q H01W 0.9900 . ?
C01Q H01X 0.9900 . ?
C01Q C01T 1.492(6) . ?
C01R H01Y 0.9900 . ?
C01R H 0.9900 . ?
C01R C01X 1.520(6) . ?
C01S H01Z 0.9900 . ?
C01S HA 0.9900 . ?
C01T H01 0.9900 . ?
C01T HB 0.9900 . ?
C01U H1 0.9500 . ?
C01U C01V 1.367(6) . ?
C01V H2 0.9500 . ?
C01V C01W 1.389(7) . ?
C01W H3 0.9500 . ?
C01X H4 0.9900 . ?
C01X HC 0.9900 . ?
O01Y H6 0.8716 . ?
O01Y HD 0.8702 . ?
O01Z H5 0.8400 . ?
O01Z C025 1.366(7) . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C023 1.494(7) . ?
C020 K1 3.530(4) . ?
O021 H02K 0.8697 . ?
O021 H02L 0.8710 . ?
C022 H02E 0.9800 . ?
C022 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C023 H02C 0.9900 . ?
C023 H02D 0.9900 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
O2 H2A 0.8694 . ?
O2 H2B 0.8701 . ?
O1 H1A 0.8705 . ?
O1 H1B 0.8695 . ?
O2A O2A 1.66(6) 2_567 ?
O2A H2AA 0.8691 . ?
O2A H2AB 0.9139 . ?

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
C010 O005 C01D 113.0(3) . . ?
C010 O005 K1 121.43(18) . . ?
C01D O005 K1 108.4(2) . . ?
C00U O007 C00W 117.7(3) . . ?
C00U O007 K1 105.01(18) . . ?
C00W O007 K1 110.39(18) . . ?
C00Y O008 C01C 118.8(3) . . ?
C00Y O008 K1 106.3(2) . . ?
C01C O008 K1 112.0(2) . . ?
C01R O00A C01S 113.1(3) . . ?
C01R O00A K1 108.3(2) . . ?
C01S O00A K1 122.5(2) . . ?
C01M O00B K1 108.7(2) . . ?
C01N O00B C01M 112.9(3) . . ?
C01N O00B K1 123.1(2) . . ?
C01H O00C C01P 111.9(3) . . ?
C01H O00C K1 116.56(19) . . ?
C01P O00C K1 115.5(2) . . ?
C01I O00E C01Q 117.8(3) . . ?
C01I O00E K1 103.95(19) . . ?
C01Q O00E K1 110.2(2) . . ?
C01B O00F C01G 118.0(3) . . ?
C01B O00F K1 104.4(2) . . ?
C01G O00F K1 109.12(19) . . ?
C01T O00G K1 123.3(2) . . ?
C020 O00G C01T 114.0(3) . . ?
C020 O00G K1 107.2(2) . . ?
C01X O00H C023 111.5(3) . . ?
C01X O00H K1 116.5(2) . . ?
C023 O00H K1 116.9(2) . . ?
C00Q N00J C00O 122.5(3) . . ?
C00S N00J C00O 127.3(3) . . ?
C00S N00J C00Q 110.2(3) . . ?
C00P N00K H00K 117.0 . . ?
C00P N00K C00R 126.0(3) . . ?
C00R N00K H00K 117.0 . . ?
C013 N00L H00L 116.6 . . ?
C013 N00L C018 126.8(3) . . ?
C018 N00L H00L 116.6 . . ?
C015 N00M C012 109.4(3) . . ?
C015 N00M C01A 124.6(3) . . ?
C01A N00M C012 125.3(3) . . ?
C022 O00N H00N 109.4 . . ?
C011 C00O N00J 118.8(3) . . ?
C017 C00O N00J 119.8(3) . . ?
C017 C00O C011 121.4(3) . . ?
N00K C00P C00S 115.8(3) . . ?
C00T C00P N00K 137.0(3) . . ?
C00T C00P C00S 107.2(3) . . ?
O006 C00Q N00J 123.6(3) . . ?
O006 C00Q C00T 130.0(3) . . ?
N00J C00Q C00T 106.4(3) . . ?
C00V C00R N00K 121.3(3) . . ?
C00V C00R C00X 120.9(3) . . ?
C00X C00R N00K 117.8(3) . . ?
O009 C00S N00J 127.4(3) . . ?
O009 C00S C00P 126.2(3) . . ?
N00J C00S C00P 106.3(3) . . ?
C00P C00T Cl02 131.4(3) . . ?
C00P C00T C00Q 109.8(3) . . ?
C00Q C00T Cl02 118.8(2) . . ?
O007 C00U C00Y 114.2(3) . . ?
O007 C00U C00Z 126.1(3) . . ?
C00Z C00U C00Y 119.7(3) . . ?
C00R C00V H00V 120.0 . . ?
C00R C00V C00Z 120.0(3) . . ?
C00Z C00V H00V 120.0 . . ?
O007 C00W H00A 110.6 . . ?
O007 C00W H00B 110.6 . . ?
O007 C00W C010 105.7(3) . . ?
H00A C00W H00B 108.7 . . ?
C010 C00W H00A 110.6 . . ?
C010 C00W H00B 110.6 . . ?
C00R C00X H00X 120.4 . . ?
C00Y C00X C00R 119.1(3) . . ?
C00Y C00X H00X 120.4 . . ?
O008 C00Y C00U 113.8(3) . . ?
O008 C00Y C00X 125.6(3) . . ?
C00X C00Y C00U 120.6(3) . . ?
C00U C00Z C00V 119.7(3) . . ?
C00U C00Z H00Z 120.1 . . ?
C00V C00Z H00Z 120.1 . . ?
O005 C010 C00W 108.4(3) . . ?
O005 C010 H01A 110.0 . . ?
O005 C010 H01B 110.0 . . ?
C00W C010 H01A 110.0 . . ?
C00W C010 H01B 110.0 . . ?
H01A C010 H01B 108.4 . . ?
C00O C011 H011 120.5 . . ?
C00O C011 C016 119.0(3) . . ?
C016 C011 H011 120.5 . . ?
O00I C012 N00M 124.0(4) . . ?
O00I C012 C014 129.6(3) . . ?
N00M C012 C014 106.3(3) . . ?
N00L C013 C014 136.8(3) . . ?
N00L C013 C015 117.0(3) . . ?
C014 C013 C015 106.2(3) . . ?
C012 C014 Cl03 118.9(3) . . ?
C013 C014 Cl03 130.7(3) . . ?
C013 C014 C012 110.4(3) . . ?
O00D C015 N00M 127.5(3) . . ?
O00D C015 C013 124.8(3) . . ?
N00M C015 C013 107.7(3) . . ?
C011 C016 H016 119.9 . . ?
C019 C016 C011 120.2(3) . . ?
C019 C016 H016 119.9 . . ?
C00O C017 H017 120.6 . . ?
C00O C017 C01E 118.8(3) . . ?
C01E C017 H017 120.6 . . ?
C01J C018 N00L 121.4(3) . . ?
C01J C018 C01K 120.6(3) . . ?
C01K C018 N00L 117.9(3) . . ?
C016 C019 H019 120.0 . . ?
C016 C019 C01E 120.0(3) . . ?
C01E C019 H019 120.0 . . ?
C01F C01A N00M 119.9(3) . . ?
C01F C01A C01L 120.8(4) . . ?
C01L C01A N00M 119.2(4) . . ?
O00F C01B C01I 114.6(3) . . ?
O00F C01B C01K 125.5(3) . . ?
C01K C01B C01I 120.0(3) . . ?
O008 C01C H01C 110.6 . . ?
O008 C01C H01D 110.5 . . ?
O008 C01C C01N 106.1(3) . . ?
H01C C01C H01D 108.7 . . ?
C01N C01C H01C 110.5 . . ?
C01N C01C H01D 110.5 . . ?
O005 C01D H01E 109.1 . . ?
O005 C01D H01F 109.1 . . ?
O005 C01D C01H 112.6(3) . . ?
H01E C01D H01F 107.8 . . ?
C01H C01D H01E 109.1 . . ?
C01H C01D H01F 109.1 . . ?
C017 C01E H01G 119.7 . . ?
C019 C01E C017 120.5(3) . . ?
C019 C01E H01G 119.7 . . ?
C01A C01F H01H 120.6 . . ?
C01U C01F C01A 118.7(4) . . ?
C01U C01F H01H 120.7 . . ?
O00F C01G H01I 110.4 . . ?
O00F C01G H01J 110.4 . . ?
O00F C01G C01S 106.5(3) . . ?
H01I C01G H01J 108.6 . . ?
C01S C01G H01I 110.5 . . ?
C01S C01G H01J 110.4 . . ?
O00C C01H C01D 108.3(3) . . ?
O00C C01H H01K 110.0 . . ?
O00C C01H H01L 110.0 . . ?
C01D C01H H01K 110.0 . . ?
C01D C01H H01L 110.0 . . ?
H01K C01H H01L 108.4 . . ?
O00E C01I C01B 114.0(3) . . ?
O00E C01I C01O 126.3(3) . . ?
C01O C01I C01B 119.7(3) . . ?
C018 C01J H01M 120.1 . . ?
C018 C01J C01O 119.7(4) . . ?
C01O C01J H01M 120.2 . . ?
C018 C01K H01N 120.1 . . ?
C01B C01K C018 119.8(3) . . ?
C01B C01K H01N 120.1 . . ?
C01A C01L H01O 120.6 . . ?
C01W C01L C01A 118.8(4) . . ?
C01W C01L H01O 120.6 . . ?
O00B C01M H01P 109.0 . . ?
O00B C01M H01Q 109.0 . . ?
O00B C01M C01P 112.9(3) . . ?
H01P C01M H01Q 107.8 . . ?
C01P C01M H01P 109.0 . . ?
C01P C01M H01Q 109.0 . . ?
O00B C01N C01C 107.9(3) . . ?
O00B C01N H01R 110.1 . . ?
O00B C01N H01S 110.1 . . ?
C01C C01N H01R 110.1 . . ?
C01C C01N H01S 110.1 . . ?
H01R C01N H01S 108.4 . . ?
C01I C01O C01J 120.2(3) . . ?
C01I C01O H01T 119.9 . . ?
C01J C01O H01T 119.9 . . ?
O00C C01P C01M 109.0(3) . . ?
O00C C01P H01U 109.9 . . ?
O00C C01P H01V 109.9 . . ?
C01M C01P H01U 109.9 . . ?
C01M C01P H01V 109.9 . . ?
H01U C01P H01V 108.3 . . ?
O00E C01Q H01W 110.7 . . ?
O00E C01Q H01X 110.7 . . ?
O00E C01Q C01T 105.3(3) . . ?
H01W C01Q H01X 108.8 . . ?
C01T C01Q H01W 110.7 . . ?
C01T C01Q H01X 110.6 . . ?
O00A C01R H01Y 109.0 . . ?
O00A C01R H 109.0 . . ?
O00A C01R C01X 113.0(3) . . ?
H01Y C01R H 107.8 . . ?
C01X C01R H01Y 108.9 . . ?
C01X C01R H 109.0 . . ?
O00A C01S C01G 109.3(3) . . ?
O00A C01S H01Z 109.8 . . ?
O00A C01S HA 109.8 . . ?
C01G C01S H01Z 109.8 . . ?
C01G C01S HA 109.8 . . ?
H01Z C01S HA 108.2 . . ?
O00G C01T C01Q 108.0(3) . . ?
O00G C01T H01 110.1 . . ?
O00G C01T HB 110.1 . . ?
C01Q C01T H01 110.1 . . ?
C01Q C01T HB 110.1 . . ?
H01 C01T HB 108.4 . . ?
C01F C01U H1 119.3 . . ?
C01V C01U C01F 121.4(4) . . ?
C01V C01U H1 119.3 . . ?
C01U C01V H2 120.3 . . ?
C01U C01V C01W 119.5(4) . . ?
C01W C01V H2 120.2 . . ?
C01L C01W C01V 120.7(4) . . ?
C01L C01W H3 119.7 . . ?
C01V C01W H3 119.7 . . ?
O00H C01X C01R 108.2(3) . . ?
O00H C01X H4 110.0 . . ?
O00H C01X HC 110.1 . . ?
C01R C01X H4 110.0 . . ?
C01R C01X HC 110.1 . . ?
H4 C01X HC 108.4 . . ?
H6 O01Y HD 104.4 . . ?
C025 O01Z H5 109.4 . . ?
O00G C020 H02A 108.8 . . ?
O00G C020 H02B 108.9 . . ?
O00G C020 C023 113.5(4) . . ?
O00G C020 K1 50.24(17) . . ?
H02A C020 H02B 107.7 . . ?
C023 C020 H02A 108.9 . . ?
C023 C020 H02B 108.9 . . ?
C023 C020 K1 83.6(2) . . ?
K1 C020 H02A 159.1 . . ?
K1 C020 H02B 82.8 . . ?
H02K O021 H02L 109.5 . . ?
O00N C022 H02E 109.5 . . ?
O00N C022 H02F 109.4 . . ?
O00N C022 H02G 109.5 . . ?
H02E C022 H02F 109.5 . . ?
H02E C022 H02G 109.5 . . ?
H02F C022 H02G 109.5 . . ?
O00H C023 C020 108.6(4) . . ?
O00H C023 H02C 110.0 . . ?
O00H C023 H02D 110.0 . . ?
C020 C023 H02C 109.9 . . ?
C020 C023 H02D 110.0 . . ?
H02C C023 H02D 108.3 . . ?
O01Z C025 H02H 109.5 . . ?
O01Z C025 H02I 109.4 . . ?
O01Z C025 H02J 109.5 . . ?
H02H C025 H02I 109.5 . . ?
H02H C025 H02J 109.5 . . ?
H02I C025 H02J 109.5 . . ?
O005 K1 O007 56.71(6) . . ?
O005 K1 O008 101.12(7) . . ?
O005 K1 O00A 70.05(7) . . ?
O005 K1 O00E 162.43(8) . . ?
O005 K1 O00F 125.29(7) . . ?
O005 K1 C020 94.55(9) . . ?
O007 K1 O00E 135.62(7) . . ?
O007 K1 O00F 95.43(7) . . ?
O007 K1 C020 150.85(9) . . ?
O008 K1 O007 50.71(6) . . ?
O008 K1 O00E 95.87(7) . . ?
O008 K1 O00F 88.94(7) . . ?
O008 K1 C020 145.47(9) . . ?
O00A K1 O007 73.47(7) . . ?
O00A K1 O008 111.09(7) . . ?
O00A K1 O00E 99.70(7) . . ?
O00A K1 O00F 56.39(7) . . ?
O00A K1 C020 103.13(10) . . ?
O00B K1 O005 117.21(8) . . ?
O00B K1 O007 99.58(7) . . ?
O00B K1 O008 56.39(7) . . ?
O00B K1 O00A 165.56(8) . . ?
O00B K1 O00E 76.18(8) . . ?
O00B K1 O00F 113.00(8) . . ?
O00B K1 O00G 71.99(8) . . ?
O00B K1 C020 89.08(9) . . ?
O00C K1 O005 61.36(7) . . ?
O00C K1 O007 90.50(7) . . ?
O00C K1 O008 91.90(7) . . ?
O00C K1 O00A 129.40(8) . . ?
O00C K1 O00B 62.08(8) . . ?
O00C K1 O00E 122.87(7) . . ?
O00C K1 O00F 172.96(7) . . ?
O00C K1 O00G 74.46(7) . . ?
O00C K1 C020 68.98(10) . . ?
O00E K1 C020 73.44(9) . . ?
O00F K1 O00E 50.09(7) . . ?
O00F K1 C020 106.77(10) . . ?
O00G K1 O005 115.20(7) . . ?
O00G K1 O007 164.85(8) . . ?
O00G K1 O008 126.44(8) . . ?
O00G K1 O00A 117.48(8) . . ?
O00G K1 O00E 55.87(7) . . ?
O00G K1 O00F 99.46(7) . . ?
O00G K1 C020 22.57(9) . . ?
O00H K1 O005 72.86(8) . . ?
O00H K1 O007 121.27(8) . . ?
O00H K1 O008 171.74(8) . . ?
O00H K1 O00A 61.83(8) . . ?
O00H K1 O00B 131.21(8) . . ?
O00H K1 O00C 90.08(8) . . ?
O00H K1 O00E 89.78(8) . . ?
O00H K1 O00F 90.09(8) . . ?
O00H K1 O00G 61.81(8) . . ?
O00H K1 C020 42.28(9) . . ?
H2A O2 H2B 104.7 . . ?
H1A O1 H1B 109.6 . . ?
O2A O2A H2AA 110.5 2_567 . ?
O2A O2A H2AB 135.4 2_567 . ?
H2AA O2A H2AB 105.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O005 C01D C01H O00C 66.2(4) . . . . ?
O006 C00Q C00T Cl02 -1.9(5) . . . . ?
O006 C00Q C00T C00P 179.7(3) . . . . ?
O007 C00U C00Y O008 -1.0(4) . . . . ?
O007 C00U C00Y C00X 179.5(3) . . . . ?
O007 C00U C00Z C00V -178.2(3) . . . . ?
O007 C00W C010 O005 64.6(3) . . . . ?
O008 C01C C01N O00B -61.1(4) . . . . ?
O00A C01R C01X O00H -66.4(4) . . . . ?
O00B C01M C01P O00C -65.5(4) . . . . ?
O00E C01I C01O C01J -179.5(3) . . . . ?
O00E C01Q C01T O00G 63.9(4) . . . . ?
O00F C01B C01I O00E -1.5(4) . . . . ?
O00F C01B C01I C01O 178.5(3) . . . . ?
O00F C01B C01K C018 -178.5(3) . . . . ?
O00F C01G C01S O00A -62.3(4) . . . . ?
O00G C020 C023 O00H 64.5(5) . . . . ?
O00I C012 C014 Cl03 -1.3(5) . . . . ?
O00I C012 C014 C013 -179.8(4) . . . . ?
N00J C00O C011 C016 176.9(3) . . . . ?
N00J C00O C017 C01E -177.6(3) . . . . ?
N00J C00Q C00T Cl02 177.5(2) . . . . ?
N00J C00Q C00T C00P -0.9(4) . . . . ?
N00K C00P C00S O009 -3.0(5) . . . . ?
N00K C00P C00S N00J 177.6(3) . . . . ?
N00K C00P C00T Cl02 2.9(6) . . . . ?
N00K C00P C00T C00Q -179.0(4) . . . . ?
N00K C00R C00V C00Z 179.8(3) . . . . ?
N00K C00R C00X C00Y -178.8(3) . . . . ?
N00L C013 C014 Cl03 4.0(7) . . . . ?
N00L C013 C014 C012 -177.7(4) . . . . ?
N00L C013 C015 O00D -1.8(5) . . . . ?
N00L C013 C015 N00M 178.2(3) . . . . ?
N00L C018 C01J C01O 176.3(3) . . . . ?
N00L C018 C01K C01B -176.8(3) . . . . ?
N00M C012 C014 Cl03 177.1(2) . . . . ?
N00M C012 C014 C013 -1.4(4) . . . . ?
N00M C01A C01F C01U -177.3(3) . . . . ?
N00M C01A C01L C01W 176.2(3) . . . . ?
C00O N00J C00Q O006 -0.7(5) . . . . ?
C00O N00J C00Q C00T 179.9(3) . . . . ?
C00O N00J C00S O009 2.2(6) . . . . ?
C00O N00J C00S C00P -178.4(3) . . . . ?
C00O C011 C016 C019 0.6(5) . . . . ?
C00O C017 C01E C019 0.9(6) . . . . ?
C00P N00K C00R C00V 40.9(5) . . . . ?
C00P N00K C00R C00X -141.3(3) . . . . ?
C00Q N00J C00O C011 -80.1(4) . . . . ?
C00Q N00J C00O C017 97.4(4) . . . . ?
C00Q N00J C00S O009 -176.2(3) . . . . ?
C00Q N00J C00S C00P 3.1(3) . . . . ?
C00R N00K C00P C00S -168.7(3) . . . . ?
C00R N00K C00P C00T 13.1(6) . . . . ?
C00R C00V C00Z C00U -1.7(5) . . . . ?
C00R C00X C00Y O008 -180.0(3) . . . . ?
C00R C00X C00Y C00U -0.5(5) . . . . ?
C00S N00J C00O C011 101.6(4) . . . . ?
C00S N00J C00O C017 -80.9(4) . . . . ?
C00S N00J C00Q O006 177.8(3) . . . . ?
C00S N00J C00Q C00T -1.6(4) . . . . ?
C00S C00P C00T Cl02 -175.3(3) . . . . ?
C00S C00P C00T C00Q 2.8(4) . . . . ?
C00T C00P C00S O009 175.7(3) . . . . ?
C00T C00P C00S N00J -3.7(4) . . . . ?
C00U O007 C00W C010 175.9(3) . . . . ?
C00V C00R C00X C00Y -1.0(5) . . . . ?
C00W O007 C00U C00Y 175.6(3) . . . . ?
C00W O007 C00U C00Z -5.9(5) . . . . ?
C00X C00R C00V C00Z 2.1(5) . . . . ?
C00Y O008 C01C C01N -173.2(3) . . . . ?
C00Y C00U C00Z C00V 0.2(5) . . . . ?
C00Z C00U C00Y O008 -179.6(3) . . . . ?
C00Z C00U C00Y C00X 0.9(5) . . . . ?
C010 O005 C01D C01H 81.0(4) . . . . ?
C011 C00O C017 C01E -0.2(5) . . . . ?
C011 C016 C019 C01E 0.2(6) . . . . ?
C012 N00M C015 O00D -179.6(3) . . . . ?
C012 N00M C015 C013 0.4(4) . . . . ?
C012 N00M C01A C01F -46.2(5) . . . . ?
C012 N00M C01A C01L 135.0(4) . . . . ?
C013 N00L C018 C01J 41.9(5) . . . . ?
C013 N00L C018 C01K -141.6(4) . . . . ?
C014 C013 C015 O00D 178.7(3) . . . . ?
C014 C013 C015 N00M -1.3(4) . . . . ?
C015 N00M C012 O00I 179.1(3) . . . . ?
C015 N00M C012 C014 0.5(4) . . . . ?
C015 N00M C01A C01F 122.7(4) . . . . ?
C015 N00M C01A C01L -56.0(5) . . . . ?
C015 C013 C014 Cl03 -176.7(3) . . . . ?
C015 C013 C014 C012 1.6(4) . . . . ?
C016 C019 C01E C017 -0.9(6) . . . . ?
C017 C00O C011 C016 -0.6(5) . . . . ?
C018 N00L C013 C014 14.1(7) . . . . ?
C018 N00L C013 C015 -165.2(3) . . . . ?
C018 C01J C01O C01I 0.0(6) . . . . ?
C01A N00M C012 O00I -10.6(6) . . . . ?
C01A N00M C012 C014 170.9(3) . . . . ?
C01A N00M C015 O00D 10.0(6) . . . . ?
C01A N00M C015 C013 -170.0(3) . . . . ?
C01A C01F C01U C01V 0.7(6) . . . . ?
C01A C01L C01W C01V 1.5(6) . . . . ?
C01B O00F C01G C01S -177.0(3) . . . . ?
C01B C01I C01O C01J 0.4(5) . . . . ?
C01C O008 C00Y C00U -179.6(3) . . . . ?
C01C O008 C00Y C00X -0.1(5) . . . . ?
C01D O005 C010 C00W -165.8(3) . . . . ?
C01F C01A C01L C01W -2.5(5) . . . . ?
C01F C01U C01V C01W -1.6(6) . . . . ?
C01G O00F C01B C01I -173.9(3) . . . . ?
C01G O00F C01B C01K 5.4(5) . . . . ?
C01H O00C C01P C01M 174.6(3) . . . . ?
C01I O00E C01Q C01T 177.4(3) . . . . ?
C01I C01B C01K C018 0.7(5) . . . . ?
C01J C018 C01K C01B -0.3(5) . . . . ?
C01K C018 C01J C01O -0.1(5) . . . . ?
C01K C01B C01I O00E 179.2(3) . . . . ?
C01K C01B C01I C01O -0.8(5) . . . . ?
C01L C01A C01F C01U 1.4(5) . . . . ?
C01M O00B C01N C01C 166.2(3) . . . . ?
C01N O00B C01M C01P -84.1(4) . . . . ?
C01P O00C C01H C01D -174.8(3) . . . . ?
C01Q O00E C01I C01B 177.0(3) . . . . ?
C01Q O00E C01I C01O -3.1(5) . . . . ?
C01R O00A C01S C01G 162.0(3) . . . . ?
C01S O00A C01R C01X -85.1(4) . . . . ?
C01T O00G C020 C023 81.5(4) . . . . ?
C01T O00G C020 K1 140.1(3) . . . . ?
C01U C01V C01W C01L 0.5(6) . . . . ?
C01X O00H C023 C020 -171.4(4) . . . . ?
C020 O00G C01T C01Q -167.0(3) . . . . ?
C023 O00H C01X C01R 178.9(4) . . . . ?
K1 O005 C010 C00W -34.5(3) . . . . ?
K1 O005 C01D C01H -56.6(3) . . . . ?
K1 O007 C00U C00Y 52.4(3) . . . . ?
K1 O007 C00U C00Z -129.1(3) . . . . ?
K1 O007 C00W C010 -63.7(3) . . . . ?
K1 O008 C00Y C00U -52.2(3) . . . . ?
K1 O008 C00Y C00X 127.3(3) . . . . ?
K1 O008 C01C C01N 62.1(3) . . . . ?
K1 O00A C01R C01X 54.0(3) . . . . ?
K1 O00A C01S C01G 29.4(4) . . . . ?
K1 O00B C01M C01P 56.1(3) . . . . ?
K1 O00B C01N C01C 32.6(4) . . . . ?
K1 O00C C01H C01D -38.9(3) . . . . ?
K1 O00C C01P C01M 38.1(3) . . . . ?
K1 O00E C01I C01B 54.7(3) . . . . ?
K1 O00E C01I C01O -125.3(3) . . . . ?
K1 O00E C01Q C01T -63.7(3) . . . . ?
K1 O00F C01B C01I -52.6(3) . . . . ?
K1 O00F C01B C01K 126.7(3) . . . . ?
K1 O00F C01G C01S 64.1(3) . . . . ?
K1 O00G C01T C01Q -34.1(4) . . . . ?
K1 O00G C020 C023 -58.6(4) . . . . ?
K1 O00H C01X C01R 41.1(4) . . . . ?
K1 O00H C023 C020 -33.7(5) . . . . ?
K1 C020 C023 O00H 23.2(3) . . . . ?

_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 2.168
_oxdiff_exptl_absorpt_empirical_full_min 0.760
####################################################################### 
# 
# 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_20240621_15-cr-5-aac-phe_1
_database_code_depnum_ccdc_archive 'CCDC 2428377'
loop_
_audit_author_name
_audit_author_address
'Akitaka Ito'
;Kochi University of Technology
Japan
;
_audit_update_record             
;
2025-03-03 deposited with the CCDC.	2025-05-01 downloaded from the CCDC.
;
_audit_creation_date             2024-06-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Cl2 K N4 O14, Cl, 6[H2O]'
_chemical_formula_sum            'C48 H56 Cl3 K N4 O19.60'
_chemical_formula_weight         1148.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H24 Cl2 N1 O7  K1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.1444(4)
_cell_length_b                   23.9026(5)
_cell_length_c                   15.8158(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.663(3)
_cell_angle_gamma                90
_cell_volume                     5563.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13211
_cell_measurement_temperature    103.15
_cell_measurement_theta_max      30.0510
_cell_measurement_theta_min      2.1380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2395
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0152
0 -1 1 0.0170
-1 -2 -1 0.0792
2 -1 0 0.0862
-2 1 0 0.1186
0 1 0 0.0512
-1 0 1 0.1133
1 -2 -1 0.1027
0 -1 0 0.0726
-1 2 2 0.0859
2 1 1 0.0754

_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.032
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 1.0000 -1.0000 0.0392 -0.0376 0.0077
-0.0000 -1.0000 1.0000 -0.0392 0.0376 -0.0077
-1.0000 -2.0000 -1.0000 0.0714 0.0413 -0.0470
2.0000 -1.0002 0.0000 -0.0730 -0.0367 -0.0593
-2.0000 1.0002 -0.0000 0.0730 0.0367 0.0593
-0.0000 1.0000 -0.0000 0.0012 -0.0173 0.0241
-1.0000 0.0001 1.0000 -0.0021 0.0473 0.0340
1.0000 -2.0001 -1.0000 -0.0004 -0.0127 -0.0822
0.0000 -1.0000 0.0000 -0.0012 0.0173 -0.0241
-1.0000 2.0001 1.9999 -0.0376 0.0330 0.0987
2.0000 0.9999 1.0000 -0.1086 -0.0510 0.0053

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -13.00   0.50   67.26    --  -13.19 -57.00   0.00   52
  2  ω    -77.00  -1.00   0.50   67.26    --  -13.19 -47.00  19.00  152
  3  ω    -36.00  48.00   0.50   67.26    --  -13.19  47.00 168.00  168
  4  ω    -86.00 -55.00   0.50   67.26    --  -13.19 -57.00   0.00   62
  5  ω     42.00  83.00   0.50   67.26    --   12.56 178.00   0.00   82
  6  ω     44.00  89.00   0.50   67.26    --   12.56 178.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0359027000
_diffrn_orient_matrix_UB_12      0.0012196000
_diffrn_orient_matrix_UB_13      -0.0379827000
_diffrn_orient_matrix_UB_21      -0.0269865000
_diffrn_orient_matrix_UB_22      -0.0173036000
_diffrn_orient_matrix_UB_23      0.0203022000
_diffrn_orient_matrix_UB_31      -0.0176157000
_diffrn_orient_matrix_UB_32      0.0240949000
_diffrn_orient_matrix_UB_33      0.0164236000
_diffrn_oxdiff_digest_frames     
;
01a36653650ce36cce81b6e4bcb8204d5a00606509f
;
_diffrn_oxdiff_digest_hkl        
;
018cb3fd66a1bf5cb4da6769dd33c4ad0dbf00
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8060
_reflns_number_total             11373
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+6.3522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1388
_refine_ls_wR_factor_ref         0.1561
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O00F(0.75) O00I(0.75) O00N(0.75) H2(0.75) HA(0.75) HB(0.25)
 HC(0.25) H4(0.75) HD(0.75) HE(0.25) HF(0.25) C01Z(0.75) H5(0.75) HG(0.75)
 C020(0.75) H02A(0.75) H02B(0.75) C021(0.75) H02C(0.75) H02D(0.75) C022(0.75)
 H02E(0.75) H02F(0.75) O4(0.8) O5(0.5) O6(0.5) O7(0.2) O8(0.2) O9(0.2) O10(0.2)
 C2(0.25) H2A(0.25) H2B(0.25) O12(0.25) C4(0.25) H4A(0.25) H4B(0.25) O11(0.25)
 C10(0.25) H10A(0.25) H10B(0.25) C11(0.25) H11A(0.25) H11B(0.25) O17(0.25)
3.a Free rotating group:
 O1(H1A,H1B), O3(H3A,H3B), O2(H2C,H2D)
3.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C01C(H01C,H01D), C01E(H01F,H01G), C01F(H01H,H01I), C01G(H01J,
 H01K), C01H(H01L,H01M), C01J(H01O,H01P), C01K(H01Q,H01R), C01L(H01S,H01T),
 C01S(H01,H), C01V(H2,HA), C01V(HB,HC), C01Y(H4,HD), C01Y(HE,HF), C01Z(H5,HG),
 C020(H02A,H02B), C021(H02C,H02D), C022(H02E,H02F), C2(H2A,H2B), C4(H4A,H4B),
 C10(H10A,H10B), C11(H11A,H11B)
3.c Aromatic/amide H refined with riding coordinates:
 N00J(H00J), N00M(H00M), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C016(H016), C018(H018), C01D(H01E), C01I(H01N), C01M(H01U), C01N(H01V),
 C01O(H01W), C01P(H01X), C01Q(H01Y), C01R(H01Z), C01U(H1), C01W(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cl02 Cl 0.32392(5) 0.63004(3) 0.13573(5) 0.03711(19) Uani 1 1 d . . . . .
Cl03 Cl 0.38052(5) 0.53141(3) 0.33958(5) 0.03686(19) Uani 1 1 d . . . . .
Cl04 Cl -0.28326(6) 0.77756(3) 0.07753(6) 0.0431(2) Uani 1 1 d . . . . .
O005 O -0.02007(13) 0.59843(7) 0.36933(14) 0.0295(5) Uani 1 1 d . . . . .
O006 O -0.00905(13) 0.49356(8) 0.38478(14) 0.0310(5) Uani 1 1 d . . . . .
O007 O -0.17574(13) 0.63402(8) 0.26210(14) 0.0318(5) Uani 1 1 d . . . . .
O008 O -0.07477(13) 0.61494(8) 0.07820(14) 0.0318(5) Uani 1 1 d . . . . .
O009 O 0.05709(14) 0.55236(8) 0.15269(14) 0.0332(5) Uani 1 1 d . . . . .
O00A O -0.15073(14) 0.43163(8) 0.28622(14) 0.0343(5) Uani 1 1 d . . . . .
O00B O 0.58421(14) 0.54363(8) 0.43678(15) 0.0352(5) Uani 1 1 d . . . . .
O00C O 0.46016(14) 0.66770(8) 0.59547(15) 0.0374(5) Uani 1 1 d . . . . .
O00D O -0.26836(14) 0.52736(8) 0.25935(14) 0.0337(5) Uani 1 1 d . . . . .
O00E O 0.38403(15) 0.77097(9) 0.38705(15) 0.0412(5) Uani 1 1 d . . . . .
O00F O -0.2453(4) 0.5705(3) 0.0742(5) 0.0287(12) Uani 0.75 1 d . . P A 1
O00G O 0.52186(15) 0.66254(9) 0.21798(16) 0.0446(6) Uani 1 1 d . . . . .
O00I O 0.0099(3) 0.44387(18) 0.1806(3) 0.0296(9) Uani 0.75 1 d . . P A 1
N00J N 0.30572(16) 0.62053(10) 0.47804(17) 0.0299(5) Uani 1 1 d . . . . .
H00J H 0.297151 0.653781 0.498614 0.036 Uiso 1 1 calc R . . . .
N00K N 0.47795(16) 0.72231(10) 0.31661(17) 0.0320(6) Uani 1 1 d . . . . .
N00L N 0.54791(16) 0.61045(10) 0.52979(17) 0.0306(6) Uani 1 1 d . . . . .
N00M N 0.23748(16) 0.71470(10) 0.27608(17) 0.0321(6) Uani 1 1 d . . . . .
H00M H 0.229504 0.739097 0.315284 0.038 Uiso 1 1 calc R . . . .
O00N O -0.1738(3) 0.46016(16) 0.0796(3) 0.0323(8) Uani 0.75 1 d . . P A 1
C00P C 0.06654(19) 0.57924(11) 0.39838(19) 0.0254(6) Uani 1 1 d . . . . .
C00Q C 0.22825(19) 0.58604(11) 0.44914(19) 0.0261(6) Uani 1 1 d . . . . .
C00R C 0.07237(19) 0.52020(11) 0.40596(19) 0.0274(6) Uani 1 1 d . . . . .
C00S C 0.39098(19) 0.60642(11) 0.47644(19) 0.0266(6) Uani 1 1 d . . . . .
C00T C 0.07272(19) 0.60871(11) 0.16539(19) 0.0263(6) Uani 1 1 d . . . . .
C00U C -0.00050(19) 0.64261(11) 0.12441(19) 0.0268(6) Uani 1 1 d . . . . .
C00V C 0.14350(19) 0.61170(11) 0.41909(18) 0.0260(6) Uani 1 1 d . . . . .
H00V H 0.139259 0.651221 0.413091 0.031 Uiso 1 1 calc R . . . .
C00W C 0.00678(19) 0.70002(11) 0.1346(2) 0.0292(6) Uani 1 1 d . . . . .
H00W H -0.042585 0.723447 0.107795 0.035 Uiso 1 1 calc R . . . .
C00X C 0.15122(19) 0.63158(12) 0.21540(19) 0.0286(6) Uani 1 1 d . . . . .
H00X H 0.199991 0.608258 0.243933 0.034 Uiso 1 1 calc R . . . .
C00Y C 0.0864(2) 0.72346(12) 0.1841(2) 0.0307(7) Uani 1 1 d . . . . .
H00Y H 0.091406 0.762914 0.190762 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.32237(19) 0.70475(12) 0.27185(19) 0.0289(6) Uani 1 1 d . . . . .
C010 C 0.3960(2) 0.73736(12) 0.3341(2) 0.0296(6) Uani 1 1 d . . . . .
C011 C 0.3651(2) 0.67356(12) 0.22170(19) 0.0295(6) Uani 1 1 d . . . . .
C012 C 0.15791(19) 0.68981(12) 0.22346(19) 0.0283(6) Uani 1 1 d . . . . .
C013 C -0.03554(19) 0.65729(11) 0.3587(2) 0.0291(6) Uani 1 1 d . . . . .
H01A H -0.011097 0.671751 0.310210 0.035 Uiso 1 1 calc R . . . .
H01B H -0.006170 0.677580 0.412629 0.035 Uiso 1 1 calc R . . . .
C014 C 0.4624(2) 0.68286(12) 0.2479(2) 0.0324(7) Uani 1 1 d . . . . .
C015 C 0.42886(19) 0.57117(11) 0.42823(19) 0.0277(6) Uani 1 1 d . . . . .
C016 C 0.2349(2) 0.52836(11) 0.45608(19) 0.0286(6) Uani 1 1 d . . . . .
H016 H 0.292585 0.511106 0.475674 0.034 Uiso 1 1 calc R . . . .
C017 C 0.6368(2) 0.62516(12) 0.5789(2) 0.0329(7) Uani 1 1 d . . . . .
C018 C 0.1566(2) 0.49572(11) 0.4342(2) 0.0289(6) Uani 1 1 d . . . . .
H018 H 0.161269 0.456156 0.438854 0.035 Uiso 1 1 calc R . . . .
C019 C 0.4678(2) 0.63284(11) 0.5421(2) 0.0301(6) Uani 1 1 d . . . . .
C01A C 0.56435(19) 0.74712(11) 0.3554(2) 0.0293(6) Uani 1 1 d . . . . .
C01B C 0.5279(2) 0.57109(11) 0.46052(19) 0.0287(6) Uani 1 1 d . . . . .
C01C C -0.0103(2) 0.43355(11) 0.3916(2) 0.0330(7) Uani 1 1 d . . . . .
H01C H 0.022125 0.421425 0.450593 0.040 Uiso 1 1 calc R . . . .
H01D H 0.019353 0.416210 0.348599 0.040 Uiso 1 1 calc R . . . .
C01D C 0.5914(2) 0.75230(12) 0.4445(2) 0.0333(7) Uani 1 1 d . . . . .
H01E H 0.553280 0.739390 0.480234 0.040 Uiso 1 1 calc R . . . .
C01E C -0.13607(19) 0.66412(12) 0.3393(2) 0.0329(7) Uani 1 1 d . . . . .
H01F H -0.159607 0.649688 0.388455 0.039 Uiso 1 1 calc R . . . .
H01G H -0.152082 0.704248 0.331430 0.039 Uiso 1 1 calc R . . . .
C01F C -0.1575(2) 0.64666(13) 0.0498(2) 0.0352(7) Uani 1 1 d . . . . .
H01H H -0.150184 0.675495 0.006993 0.042 Uiso 1 1 calc R . . . .
H01I H -0.173709 0.665418 0.099823 0.042 Uiso 1 1 calc R . . . .
C01G C -0.1081(2) 0.41701(12) 0.3737(2) 0.0351(7) Uani 1 1 d . . . . .
H01J H -0.113266 0.376215 0.382222 0.042 Uiso 1 1 calc R . . . .
H01K H -0.138317 0.436614 0.414330 0.042 Uiso 1 1 calc R . . . .
C01H C -0.2969(2) 0.57704(13) 0.2956(2) 0.0369(7) Uani 1 1 d . . . . .
H01L H -0.266950 0.579434 0.358292 0.044 Uiso 1 1 calc R . . . .
H01M H -0.363485 0.576028 0.289580 0.044 Uiso 1 1 calc R . . . .
C01I C 0.7030(2) 0.63903(12) 0.5365(2) 0.0381(8) Uani 1 1 d . . . . .
H01N H 0.690776 0.637646 0.474816 0.046 Uiso 1 1 calc R . . . .
C01J C -0.2906(2) 0.47809(13) 0.3007(2) 0.0384(7) Uani 1 1 d . . . . .
H01O H -0.357394 0.473274 0.287613 0.046 Uiso 1 1 calc R . . . .
H01P H -0.267910 0.481346 0.364575 0.046 Uiso 1 1 calc R . . . .
C01K C 0.1280(2) 0.51439(12) 0.1898(2) 0.0392(8) Uani 1 1 d . . . . .
H01Q H 0.139605 0.514519 0.254059 0.047 Uiso 1 1 calc R . . . .
H01R H 0.184872 0.524352 0.172784 0.047 Uiso 1 1 calc R . . . .
C01L C -0.2721(2) 0.62724(13) 0.2487(2) 0.0359(7) Uani 1 1 d . . . . .
H01S H -0.299384 0.623275 0.185578 0.043 Uiso 1 1 calc R . . . .
H01T H -0.298066 0.661222 0.269235 0.043 Uiso 1 1 calc R . . . .
C01M C 0.7023(2) 0.78933(13) 0.3399(3) 0.0430(8) Uani 1 1 d . . . . .
H01U H 0.740784 0.801871 0.304275 0.052 Uiso 1 1 calc R . . . .
C01N C 0.6188(2) 0.76595(12) 0.3021(2) 0.0365(7) Uani 1 1 d . . . . .
H01V H 0.599028 0.762864 0.240643 0.044 Uiso 1 1 calc R . . . .
C01O C 0.6541(2) 0.62727(13) 0.6694(2) 0.0406(8) Uani 1 1 d . . . . .
H01W H 0.608297 0.617005 0.698440 0.049 Uiso 1 1 calc R . . . .
C01P C 0.7885(2) 0.65521(13) 0.5851(3) 0.0467(9) Uani 1 1 d . . . . .
H01X H 0.835115 0.664395 0.556460 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.6749(2) 0.77657(13) 0.4817(2) 0.0392(8) Uani 1 1 d . . . . .
H01Y H 0.693976 0.780789 0.543003 0.047 Uiso 1 1 calc R . . . .
C01R C 0.7301(2) 0.79452(13) 0.4290(3) 0.0420(8) Uani 1 1 d . . . . .
H01Z H 0.787616 0.810573 0.454371 0.050 Uiso 1 1 calc R . . . .
C01S C -0.2476(2) 0.42852(13) 0.2679(2) 0.0388(8) Uani 1 1 d . . . . .
H01 H -0.265254 0.394135 0.294654 0.047 Uiso 1 1 calc R . . . .
H H -0.271672 0.425537 0.204126 0.047 Uiso 1 1 calc R . . . .
C01U C 0.7389(2) 0.64451(15) 0.7167(3) 0.0488(9) Uani 1 1 d . . . . .
H1 H 0.750979 0.647062 0.778328 0.059 Uiso 1 1 calc R . . . .
C01V C -0.2294(2) 0.60551(14) 0.0089(2) 0.0398(8) Uani 1 1 d . . . . .
H2 H -0.285970 0.625429 -0.019554 0.048 Uiso 0.75 1 calc R . P A 1
HA H -0.209066 0.583240 -0.035737 0.048 Uiso 0.75 1 calc R . P A 1
HB H -0.219289 0.592265 -0.047347 0.048 Uiso 0.25 1 calc R . P A 2
HC H -0.290211 0.623167 -0.001815 0.048 Uiso 0.25 1 calc R . P A 2
C01W C 0.8056(2) 0.65791(14) 0.6741(3) 0.0531(10) Uani 1 1 d . . . . .
H3 H 0.863961 0.669120 0.706707 0.064 Uiso 1 1 calc R . . . .
C01Y C 0.0938(3) 0.45812(13) 0.1536(3) 0.0512(10) Uani 1 1 d . . . . .
H4 H 0.081583 0.458942 0.089304 0.061 Uiso 0.75 1 calc R . P A 1
HD H 0.140703 0.429301 0.175131 0.061 Uiso 0.75 1 calc R . P A 1
HE H 0.055225 0.461196 0.093830 0.061 Uiso 0.25 1 calc R . P A 2
HF H 0.144427 0.431844 0.153865 0.061 Uiso 0.25 1 calc R . P A 2
C01Z C -0.2990(4) 0.5229(2) 0.0425(3) 0.0321(10) Uani 0.75 1 d . . P A 1
H5 H -0.350544 0.534529 -0.005311 0.039 Uiso 0.75 1 calc R . P A 1
HG H -0.324251 0.507273 0.089764 0.039 Uiso 0.75 1 calc R . P A 1
C020 C -0.0455(5) 0.4017(2) 0.1294(5) 0.0341(13) Uani 0.75 1 d . . P A 1
H02A H -0.080139 0.381885 0.166039 0.041 Uiso 0.75 1 calc R . P A 1
H02B H -0.005683 0.374074 0.110145 0.041 Uiso 0.75 1 calc R . P A 1
C021 C -0.1107(4) 0.4250(2) 0.0512(4) 0.0347(10) Uani 0.75 1 d . . P A 1
H02C H -0.077308 0.446722 0.015444 0.042 Uiso 0.75 1 calc R . P A 1
H02D H -0.143256 0.394104 0.015134 0.042 Uiso 0.75 1 calc R . P A 1
C022 C -0.2451(5) 0.4780(3) 0.0095(4) 0.0385(14) Uani 0.75 1 d . . P A 1
H02E H -0.285108 0.445951 -0.013438 0.046 Uiso 0.75 1 calc R . P A 1
H02F H -0.219710 0.492972 -0.038058 0.046 Uiso 0.75 1 calc R . P A 1
K1 K -0.10421(4) 0.53238(2) 0.21528(4) 0.03056(16) Uani 1 1 d . . . . .
O1 O 0.17051(17) 0.78037(11) 0.39108(17) 0.0493(6) Uani 1 1 d . . . . .
H1A H 0.185249 0.765951 0.442955 0.074 Uiso 1 1 d G . . . .
H1B H 0.113781 0.790039 0.383990 0.074 Uiso 1 1 d G . . . .
O3 O -0.0045(2) 0.8157(2) 0.3937(3) 0.1015(13) Uani 1 1 d . . . . .
H3A H -0.012483 0.789314 0.429042 0.152 Uiso 1 1 d G . . . .
H3B H -0.042473 0.811229 0.343540 0.152 Uiso 1 1 d G . . . .
O2 O -0.11754(18) 0.79448(14) 0.23584(17) 0.0588(7) Uani 1 1 d . . . . .
H2C H -0.087259 0.811736 0.203158 0.088 Uiso 1 1 d G . . . .
H2D H -0.167329 0.783808 0.200124 0.088 Uiso 1 1 d G . . . .
O4 O 0.0183(3) 0.76838(17) 0.5543(3) 0.0744(11) Uiso 0.8 1 d . . P B 1
O5 O -0.4547(4) 0.4322(2) 0.0687(4) 0.0585(14) Uiso 0.5 1 d . . P C 1
O6 O -0.4897(4) 0.4609(2) -0.1072(4) 0.0617(14) Uiso 0.5 1 d . . P D 1
O7 O 0.0788(9) 0.8398(5) 0.5557(9) 0.053(3) Uiso 0.2 1 d . . P E 2
O8 O -0.0040(9) 0.7174(5) 0.5689(9) 0.052(3) Uiso 0.2 1 d . . P F 2
O9 O -0.4997(10) 0.5096(7) -0.1235(10) 0.069(4) Uiso 0.2 1 d . . P G 2
O10 O -0.5000(10) 0.4732(6) 0.0283(10) 0.066(4) Uiso 0.2 1 d . . P H 2
C2 C -0.1923(11) 0.4642(6) 0.0191(14) 0.035(3) Uani 0.25 1 d . . P A 2
H2A H -0.221969 0.430868 -0.012425 0.042 Uiso 0.25 1 calc R . P A 2
H2B H -0.157966 0.483362 -0.018566 0.042 Uiso 0.25 1 calc R . P A 2
O12 O -0.1317(8) 0.4473(5) 0.0970(9) 0.032(3) Uani 0.25 1 d . . P A 2
C4 C -0.0025(10) 0.3963(6) 0.1631(11) 0.028(3) Uani 0.25 1 d . . P A 2
H4A H -0.038314 0.378379 0.200503 0.034 Uiso 0.25 1 calc R . P A 2
H4B H 0.041544 0.368297 0.151649 0.034 Uiso 0.25 1 calc R . P A 2
O11 O 0.0468(8) 0.4432(6) 0.2090(9) 0.031(3) Uani 0.25 1 d . . P A 2
C10 C -0.2608(10) 0.5016(8) 0.0369(12) 0.031(3) Uani 0.25 1 d . . P A 2
H10A H -0.291428 0.483331 0.078360 0.037 Uiso 0.25 1 calc R . P A 2
H10B H -0.307197 0.508436 -0.017801 0.037 Uiso 0.25 1 calc R . P A 2
C11 C -0.0639(11) 0.4123(6) 0.0801(14) 0.029(3) Uani 0.25 1 d . . P A 2
H11A H -0.029490 0.432142 0.043224 0.035 Uiso 0.25 1 calc R . P A 2
H11B H -0.091723 0.378522 0.048580 0.035 Uiso 0.25 1 calc R . P A 2
O17 O -0.2234(14) 0.5557(9) 0.0733(16) 0.027(4) Uani 0.25 1 d . . 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
Cl02 C011 1.709(3) . ?
Cl03 C015 1.709(3) . ?
O005 C00P 1.363(3) . ?
O005 C013 1.430(3) . ?
O005 K1 2.930(2) . ?
O006 C00R 1.358(3) . ?
O006 C01C 1.439(3) . ?
O006 K1 2.881(2) . ?
O007 C01E 1.423(4) . ?
O007 C01L 1.434(3) . ?
O007 K1 2.829(2) . ?
O008 C00U 1.360(3) . ?
O008 C01F 1.442(4) . ?
O008 K1 3.042(2) . ?
O009 C00T 1.374(3) . ?
O009 C01K 1.422(4) . ?
O009 K1 2.884(2) . ?
O00A C01G 1.425(4) . ?
O00A C01S 1.429(4) . ?
O00A K1 2.816(2) . ?
O00B C01B 1.205(3) . ?
O00C C019 1.211(4) . ?
O00D C01H 1.429(4) . ?
O00D C01J 1.426(4) . ?
O00D K1 2.738(2) . ?
O00E C010 1.205(4) . ?
O00F C01V 1.393(9) . ?
O00F C01Z 1.419(9) . ?
O00F K1 2.850(7) . ?
O00G C014 1.213(4) . ?
O00I C01Y 1.474(5) . ?
O00I C020 1.433(7) . ?
O00I K1 2.865(4) . ?
N00J C00Q 1.418(4) . ?
N00J C00S 1.341(4) . ?
N00K C010 1.381(4) . ?
N00K C014 1.416(4) . ?
N00K C01A 1.435(4) . ?
N00L C017 1.430(4) . ?
N00L C019 1.382(4) . ?
N00L C01B 1.421(4) . ?
N00M C00Z 1.325(4) . ?
N00M C012 1.423(4) . ?
O00N C021 1.424(6) . ?
O00N C022 1.417(7) . ?
O00N K1 2.762(4) . ?
C00P C00R 1.417(4) . ?
C00P C00V 1.374(4) . ?
C00Q C00V 1.401(4) . ?
C00Q C016 1.385(4) . ?
C00R C018 1.378(4) . ?
C00R K1 3.539(3) . ?
C00S C015 1.352(4) . ?
C00S C019 1.503(4) . ?
C00T C00U 1.402(4) . ?
C00T C00X 1.376(4) . ?
C00T K1 3.483(3) . ?
C00U C00W 1.383(4) . ?
C00W C00Y 1.391(4) . ?
C00X C012 1.399(4) . ?
C00Y C012 1.374(4) . ?
C00Z C010 1.517(4) . ?
C00Z C011 1.359(4) . ?
C011 C014 1.451(4) . ?
C013 C01E 1.489(4) . ?
C015 C01B 1.465(4) . ?
C016 C018 1.393(4) . ?
C017 C01I 1.371(5) . ?
C017 C01O 1.395(5) . ?
C01A C01D 1.377(4) . ?
C01A C01N 1.385(4) . ?
C01C C01G 1.494(4) . ?
C01D C01Q 1.390(4) . ?
C01F C01V 1.497(4) . ?
C01H C01L 1.505(4) . ?
C01I C01P 1.396(5) . ?
C01J C01S 1.503(5) . ?
C01K C01Y 1.505(5) . ?
C01L K1 3.539(3) . ?
C01M C01N 1.384(5) . ?
C01M C01R 1.377(5) . ?
C01O C01U 1.388(5) . ?
C01P C01W 1.371(6) . ?
C01Q C01R 1.380(5) . ?
C01S K1 3.525(3) . ?
C01U C01W 1.378(6) . ?
C01V O17 1.56(2) . ?
C01Y O11 1.302(15) . ?
C01Z C022 1.515(8) . ?
C01Z K1 3.523(5) . ?
C020 C021 1.495(8) . ?
K1 O12 2.728(12) . ?
K1 O17 2.59(2) . ?
O9 O10 1.56(2) 3_465 ?
O10 O10 1.56(3) 3_465 ?
C2 O12 1.41(2) . ?
C2 C10 1.45(2) . ?
O12 C11 1.397(19) . ?
C4 O11 1.446(19) . ?
C4 C11 1.47(2) . ?
C10 O17 1.47(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
C00P O005 C013 119.3(2) . . ?
C00P O005 K1 107.09(15) . . ?
C013 O005 K1 113.94(16) . . ?
C00R O006 C01C 118.5(2) . . ?
C00R O006 K1 107.71(16) . . ?
C01C O006 K1 112.21(17) . . ?
C01E O007 C01L 113.1(2) . . ?
C01E O007 K1 123.29(16) . . ?
C01L O007 K1 107.67(16) . . ?
C00U O008 C01F 117.3(2) . . ?
C00U O008 K1 100.04(16) . . ?
C01F O008 K1 107.49(16) . . ?
C00T O009 C01K 118.6(2) . . ?
C00T O009 K1 104.05(15) . . ?
C01K O009 K1 111.77(17) . . ?
C01G O00A C01S 113.1(2) . . ?
C01G O00A K1 119.87(16) . . ?
C01S O00A K1 107.76(17) . . ?
C01H O00D K1 116.41(16) . . ?
C01J O00D C01H 112.0(2) . . ?
C01J O00D K1 118.70(18) . . ?
C01V O00F C01Z 113.8(6) . . ?
C01V O00F K1 122.9(4) . . ?
C01Z O00F K1 106.3(4) . . ?
C01Y O00I K1 119.0(3) . . ?
C020 O00I C01Y 115.3(4) . . ?
C020 O00I K1 109.2(3) . . ?
C00S N00J C00Q 125.1(2) . . ?
C010 N00K C014 109.5(2) . . ?
C010 N00K C01A 125.3(2) . . ?
C014 N00K C01A 124.9(2) . . ?
C019 N00L C017 125.0(3) . . ?
C019 N00L C01B 109.3(2) . . ?
C01B N00L C017 125.7(2) . . ?
C00Z N00M C012 126.4(3) . . ?
C021 O00N K1 116.9(3) . . ?
C022 O00N C021 112.1(5) . . ?
C022 O00N K1 120.0(3) . . ?
O005 C00P C00R 113.5(2) . . ?
O005 C00P C00V 125.8(2) . . ?
C00V C00P C00R 120.7(3) . . ?
C00V C00Q N00J 118.5(2) . . ?
C016 C00Q N00J 121.0(3) . . ?
C016 C00Q C00V 120.4(3) . . ?
O006 C00R C00P 114.3(2) . . ?
O006 C00R C018 126.7(2) . . ?
O006 C00R K1 50.86(13) . . ?
C00P C00R K1 80.01(17) . . ?
C018 C00R C00P 119.0(3) . . ?
C018 C00R K1 140.0(2) . . ?
N00J C00S C015 135.0(3) . . ?
N00J C00S C019 118.2(3) . . ?
C015 C00S C019 106.8(2) . . ?
O009 C00T C00U 114.1(2) . . ?
O009 C00T C00X 124.7(3) . . ?
O009 C00T K1 53.45(13) . . ?
C00U C00T K1 80.84(16) . . ?
C00X C00T C00U 121.2(2) . . ?
C00X C00T K1 133.19(19) . . ?
O008 C00U C00T 115.5(2) . . ?
O008 C00U C00W 125.3(3) . . ?
C00W C00U C00T 119.1(3) . . ?
C00P C00V C00Q 119.4(3) . . ?
C00U C00W C00Y 120.0(3) . . ?
C00T C00X C012 118.8(3) . . ?
C012 C00Y C00W 120.3(3) . . ?
N00M C00Z C010 116.6(3) . . ?
N00M C00Z C011 136.9(3) . . ?
C011 C00Z C010 106.4(2) . . ?
O00E C010 N00K 127.1(3) . . ?
O00E C010 C00Z 125.8(3) . . ?
N00K C010 C00Z 107.1(2) . . ?
C00Z C011 Cl02 131.6(2) . . ?
C00Z C011 C014 109.9(3) . . ?
C014 C011 Cl02 118.4(2) . . ?
C00X C012 N00M 120.2(3) . . ?
C00Y C012 N00M 119.2(3) . . ?
C00Y C012 C00X 120.6(3) . . ?
O005 C013 C01E 105.3(2) . . ?
O00G C014 N00K 124.2(3) . . ?
O00G C014 C011 128.6(3) . . ?
N00K C014 C011 107.1(2) . . ?
C00S C015 Cl03 130.8(2) . . ?
C00S C015 C01B 109.9(3) . . ?
C01B C015 Cl03 119.3(2) . . ?
C00Q C016 C018 119.8(3) . . ?
C01I C017 N00L 119.8(3) . . ?
C01I C017 C01O 120.7(3) . . ?
C01O C017 N00L 119.4(3) . . ?
C00R C018 C016 120.7(3) . . ?
O00C C019 N00L 126.6(3) . . ?
O00C C019 C00S 125.8(3) . . ?
N00L C019 C00S 107.6(2) . . ?
C01D C01A N00K 119.7(3) . . ?
C01D C01A C01N 121.1(3) . . ?
C01N C01A N00K 119.2(3) . . ?
O00B C01B N00L 124.2(3) . . ?
O00B C01B C015 129.3(3) . . ?
N00L C01B C015 106.4(2) . . ?
O006 C01C C01G 106.3(2) . . ?
C01A C01D C01Q 119.4(3) . . ?
O007 C01E C013 109.0(2) . . ?
O008 C01F C01V 106.2(3) . . ?
O00A C01G C01C 108.7(2) . . ?
O00D C01H C01L 109.3(3) . . ?
C017 C01I C01P 119.2(4) . . ?
O00D C01J C01S 108.9(3) . . ?
O009 C01K C01Y 104.8(3) . . ?
O007 C01L C01H 112.4(2) . . ?
O007 C01L K1 49.62(13) . . ?
C01H C01L K1 80.47(17) . . ?
C01R C01M C01N 120.4(3) . . ?
C01M C01N C01A 118.9(3) . . ?
C01U C01O C017 119.3(3) . . ?
C01W C01P C01I 120.3(4) . . ?
C01R C01Q C01D 119.6(3) . . ?
C01M C01R C01Q 120.5(3) . . ?
O00A C01S C01J 113.4(3) . . ?
O00A C01S K1 49.53(13) . . ?
C01J C01S K1 82.40(16) . . ?
C01W C01U C01O 119.9(4) . . ?
O00F C01V C01F 108.0(4) . . ?
C01F C01V O17 107.2(10) . . ?
C01P C01W C01U 120.6(3) . . ?
O00I C01Y C01K 109.8(3) . . ?
O11 C01Y C01K 100.5(6) . . ?
O00F C01Z C022 112.4(4) . . ?
O00F C01Z K1 51.0(3) . . ?
C022 C01Z K1 83.8(3) . . ?
O00I C020 C021 113.0(4) . . ?
O00N C021 C020 108.7(5) . . ?
O00N C022 C01Z 108.5(4) . . ?
O005 K1 O008 97.75(6) . . ?
O006 K1 O005 51.40(5) . . ?
O006 K1 O008 138.33(6) . . ?
O006 K1 O009 95.43(6) . . ?
O007 K1 O005 55.79(6) . . ?
O007 K1 O006 99.87(6) . . ?
O007 K1 O008 76.05(6) . . ?
O007 K1 O009 110.81(6) . . ?
O007 K1 O00F 70.57(13) . . ?
O007 K1 O00I 165.87(10) . . ?
O009 K1 O005 87.65(6) . . ?
O009 K1 O008 50.89(6) . . ?
O00A K1 O005 103.30(6) . . ?
O00A K1 O006 58.06(6) . . ?
O00A K1 O007 118.87(6) . . ?
O00A K1 O008 158.69(6) . . ?
O00A K1 O009 126.18(6) . . ?
O00A K1 O00F 111.95(17) . . ?
O00A K1 O00I 70.34(10) . . ?
O00D K1 O005 93.13(6) . . ?
O00D K1 O006 91.93(6) . . ?
O00D K1 O007 62.89(6) . . ?
O00D K1 O008 120.31(6) . . ?
O00D K1 O009 171.14(6) . . ?
O00D K1 O00A 62.19(6) . . ?
O00D K1 O00F 69.84(16) . . ?
O00D K1 O00I 129.87(10) . . ?
O00D K1 O00N 88.14(10) . . ?
O00F K1 O005 125.23(14) . . ?
O00F K1 O006 161.67(16) . . ?
O00F K1 O008 56.18(17) . . ?
O00F K1 O009 102.56(16) . . ?
O00F K1 O00I 117.45(15) . . ?
O00I K1 O005 113.17(9) . . ?
O00I K1 O006 75.43(10) . . ?
O00I K1 O008 98.41(10) . . ?
O00I K1 O009 57.23(9) . . ?
O00N K1 O005 173.77(11) . . ?
O00N K1 O006 122.49(11) . . ?
O00N K1 O007 129.83(12) . . ?
O00N K1 O008 86.84(10) . . ?
O00N K1 O009 92.04(10) . . ?
O00N K1 O00A 71.92(10) . . ?
O00N K1 O00F 60.90(17) . . ?
O00N K1 O00I 61.75(13) . . ?
O12 K1 O005 159.7(3) . . ?
O12 K1 O006 111.1(3) . . ?
O12 K1 O007 144.5(3) . . ?
O12 K1 O008 91.1(3) . . ?
O12 K1 O009 83.8(3) . . ?
O12 K1 O00A 67.9(3) . . ?
O12 K1 O00D 98.1(3) . . ?
O17 K1 O005 133.0(4) . . ?
O17 K1 O006 165.9(5) . . ?
O17 K1 O007 79.1(4) . . ?
O17 K1 O008 55.3(5) . . ?
O17 K1 O009 98.1(5) . . ?
O17 K1 O00A 109.9(6) . . ?
O17 K1 O00D 75.0(5) . . ?
O17 K1 O12 66.7(5) . . ?
O9 O10 O10 109.6(15) 3_465 3_465 ?
O12 C2 K1 47.3(8) . . ?
O12 C2 C10 110.8(16) . . ?
C10 C2 K1 71.3(9) . . ?
C2 O12 K1 110.4(9) . . ?
C11 O12 K1 125.2(9) . . ?
C11 O12 C2 111.1(14) . . ?
O11 C4 C11 112.9(13) . . ?
C01Y O11 K1 110.7(7) . . ?
C01Y O11 C4 100.0(11) . . ?
C4 O11 K1 104.4(8) . . ?
C2 C10 K1 84.3(9) . . ?
C2 C10 O17 113.0(12) . . ?
O17 C10 K1 48.7(9) . . ?
O12 C11 C4 108.9(15) . . ?
C01V O17 K1 130.8(14) . . ?
C10 O17 C01V 117.2(17) . . ?
C10 O17 K1 106.0(11) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.248
_oxdiff_exptl_absorpt_empirical_full_min 0.752
