# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_xqr252
_database_code_depnum_ccdc_archive 'CCDC 2309696'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl), 4(H2 O), C32 H26 N2'
_chemical_formula_sum            'C32 H34 Cl2 N2 O4'
_chemical_formula_weight         581.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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 0.3290 0.5400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.2222(3)
_cell_length_b                   10.4342(4)
_cell_length_c                   27.3088(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2912.77(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30575
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.27
_cell_measurement_theta_min      3.76
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18886
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.488
_diffrn_reflns_theta_min         3.946
_diffrn_ambient_temperature      180
_diffrn_detector                 'Eiger R 4M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metaljet D2'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                6647
_reflns_number_total             6909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 2708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          1.790
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0980P)²+4.0797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23),
  C24(H24), C27(H27), C28(H28), C30(H30), C31(H31)
;
_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
Cl1 Cl 1.15323(12) 0.06463(12) 0.07566(5) 0.0420(3) Uani 1 1 d . . . . .
Cl2 Cl 0.8312(2) 0.2030(4) 0.29539(8) 0.1232(13) Uani 1 1 d . . . . .
O1 O 0.6668(4) 0.3966(4) 0.35456(17) 0.0470(9) Uani 1 1 d . . . . .
O2 O 0.8693(7) -0.0309(6) 0.2363(4) 0.102(3) Uani 1 1 d . . . . .
O3 O 0.9119(6) 0.1025(9) 0.1442(2) 0.094(2) Uani 1 1 d . . . . .
O4 O 0.9501(10) 0.3278(7) 0.2071(3) 0.110(2) Uani 1 1 d . . . . .
H4A H 0.952038 0.264931 0.226856 0.165 Uiso 1 1 d G . . . .
H4B H 1.009300 0.311069 0.186189 0.165 Uiso 1 1 d G . . . .
N1 N 0.1309(4) 1.1449(3) 0.39552(13) 0.0280(7) Uani 1 1 d . . . . .
N2 N 0.5139(4) 0.8608(3) 0.28518(12) 0.0266(7) Uani 1 1 d . . . . .
C1 C 0.2165(4) 1.1135(4) 0.43096(15) 0.0288(8) Uani 1 1 d . . . . .
H1 H 0.284013 1.171832 0.439576 0.035 Uiso 1 1 calc R . . . .
C2 C 0.2072(4) 0.9977(4) 0.45486(15) 0.0282(8) Uani 1 1 d . . . . .
H2 H 0.268023 0.976851 0.479937 0.034 Uiso 1 1 calc R . . . .
C3 C 0.1092(4) 0.9111(4) 0.44243(15) 0.0271(8) Uani 1 1 d . . . . .
C4 C 0.0168(4) 0.9504(5) 0.40753(16) 0.0317(9) Uani 1 1 d . . . . .
H4 H -0.055808 0.896881 0.400173 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0306(4) 1.0650(5) 0.38414(17) 0.0334(9) Uani 1 1 d . . . . .
H5 H -0.030479 1.089103 0.359615 0.040 Uiso 1 1 calc R . . . .
C6 C 0.0961(4) 0.7840(4) 0.46449(15) 0.0279(8) Uani 1 1 d . . . . .
H6 H 0.011867 0.745585 0.464907 0.034 Uiso 1 1 calc R . . . .
C7 C 0.1961(4) 0.7182(4) 0.48420(14) 0.0272(8) Uani 1 1 d . . . . .
H7 H 0.281793 0.752829 0.481775 0.033 Uiso 1 1 calc R . . . .
C8 C 0.1784(4) 0.5943(4) 0.50946(14) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.0774(4) 0.5872(4) 0.54317(15) 0.0295(8) Uani 1 1 d . . . . .
H9 H 0.015616 0.655106 0.544631 0.035 Uiso 1 1 calc R . . . .
C10 C 0.0635(5) 0.4831(4) 0.57521(16) 0.0321(9) Uani 1 1 d . . . . .
H10 H -0.007659 0.480493 0.597546 0.039 Uiso 1 1 calc R . . . .
C11 C 0.1522(5) 0.3857(4) 0.57428(15) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.144937 0.317459 0.597155 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2559(4) 0.3850(4) 0.53931(14) 0.0257(8) Uani 1 1 d . . . . .
C13 C 0.3464(5) 0.2820(4) 0.53866(15) 0.0291(8) Uani 1 1 d . . . . .
H13 H 0.336982 0.213297 0.561230 0.035 Uiso 1 1 calc R . . . .
C14 C 0.4462(4) 0.2810(4) 0.50599(15) 0.0292(8) Uani 1 1 d . . . . .
H14 H 0.509236 0.214141 0.506979 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4570(4) 0.3788(4) 0.47049(15) 0.0280(8) Uani 1 1 d . . . . .
H15 H 0.525972 0.375028 0.447231 0.034 Uiso 1 1 calc R . . . .
C16 C 0.3694(4) 0.4802(4) 0.46872(14) 0.0249(7) Uani 1 1 d . . . . .
C17 C 0.2679(4) 0.4883(4) 0.50528(14) 0.0247(7) Uani 1 1 d . . . . .
C18 C 0.3762(4) 0.5685(4) 0.42688(14) 0.0247(7) Uani 1 1 d . . . . .
H18 H 0.296403 0.600296 0.413854 0.030 Uiso 1 1 calc R . . . .
C19 C 0.4883(4) 0.6068(4) 0.40595(14) 0.0255(8) Uani 1 1 d . . . . .
H19 H 0.567927 0.578315 0.420191 0.031 Uiso 1 1 calc R . . . .
C20 C 0.3998(4) 0.8012(4) 0.29492(15) 0.0288(8) Uani 1 1 d . . . . .
H20 H 0.325939 0.818065 0.274832 0.035 Uiso 1 1 calc R . . . .
C21 C 0.3881(4) 0.7172(4) 0.33300(15) 0.0277(8) Uani 1 1 d . . . . .
H21 H 0.306285 0.677355 0.339372 0.033 Uiso 1 1 calc R . . . .
C22 C 0.4965(4) 0.6892(4) 0.36279(14) 0.0240(7) Uani 1 1 d . . . . .
C23 C 0.6158(4) 0.7451(4) 0.34950(16) 0.0279(8) Uani 1 1 d . . . . .
H23 H 0.693205 0.723181 0.366828 0.033 Uiso 1 1 calc R . . . .
C24 C 0.6217(4) 0.8313(4) 0.31157(15) 0.0277(8) Uani 1 1 d . . . . .
H24 H 0.702743 0.870782 0.303755 0.033 Uiso 1 1 calc R . . . .
C25 C 0.5151(4) 0.9686(4) 0.24845(15) 0.0279(8) Uani 1 1 d . . . . .
H25A H 0.480843 0.938973 0.216483 0.033 Uiso 1 1 calc R . . . .
H25B H 0.605159 1.001197 0.243707 0.033 Uiso 1 1 calc R . . . .
C26 C 0.4283(4) 1.0718(4) 0.26955(14) 0.0264(8) Uani 1 1 d . . . . .
C27 C 0.4738(4) 1.1508(4) 0.30670(16) 0.0304(9) Uani 1 1 d . . . . .
H27 H 0.565130 1.155793 0.312909 0.036 Uiso 1 1 calc R . . . .
C28 C 0.3877(5) 1.2228(4) 0.33500(15) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.419605 1.276722 0.360370 0.038 Uiso 1 1 calc R . . . .
C29 C 0.2541(5) 1.2147(4) 0.32558(15) 0.0295(8) Uani 1 1 d . . . . .
C30 C 0.2089(5) 1.1471(4) 0.28480(15) 0.0311(9) Uani 1 1 d . . . . .
H30 H 0.119017 1.149895 0.276071 0.037 Uiso 1 1 calc R . . . .
C31 C 0.2965(4) 1.0758(4) 0.25712(15) 0.0304(8) Uani 1 1 d . . . . .
H31 H 0.266106 1.029282 0.229459 0.036 Uiso 1 1 calc R . . . .
C32 C 0.1568(5) 1.2595(4) 0.36359(16) 0.0357(10) Uani 1 1 d . . . . .
H32A H 0.193582 1.330790 0.383122 0.043 Uiso 1 1 calc R . . . .
H32B H 0.075020 1.289039 0.347775 0.043 Uiso 1 1 calc R . . . .
H1A H 0.710(7) 0.346(7) 0.342(3) 0.043(19) Uiso 1 1 d . . . . .
H1B H 0.713(8) 0.434(8) 0.370(3) 0.06(2) Uiso 1 1 d . . . . .
H3A H 0.987(9) 0.082(8) 0.130(3) 0.07(2) Uiso 1 1 d . . . . .
H3B H 0.866(8) 0.027(8) 0.165(3) 0.07(2) Uiso 1 1 d . . . . .
H2A H 0.873(4) 0.033(4) 0.2573(14) -0.001(8) Uiso 1 1 d . . . . .
H2B H 0.939(4) -0.034(4) 0.2201(14) -0.001(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1A 0.77(8) . ?
O1 H1B 0.75(8) . ?
O2 H2A 0.88(4) . ?
O2 H2B 0.84(4) . ?
O3 H3A 0.89(9) . ?
O3 H3B 1.07(8) . ?
O4 H4A 0.8496 . ?
O4 H4B 0.8504 . ?
N1 C1 1.345(5) . ?
N1 C5 1.357(6) . ?
N1 C32 1.503(5) . ?
N2 C20 1.348(6) . ?
N2 C24 1.352(6) . ?
N2 C25 1.507(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(6) . ?
C3 C4 1.403(6) . ?
C3 C6 1.463(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.344(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.476(6) . ?
C8 C9 1.385(6) . ?
C8 C17 1.439(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.362(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.427(6) . ?
C12 C13 1.418(6) . ?
C12 C17 1.429(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.355(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 C17 1.442(5) . ?
C16 C18 1.469(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.341(6) . ?
C19 H19 0.9500 . ?
C19 C22 1.462(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.405(6) . ?
C22 C23 1.399(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(6) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(6) . ?
C26 C27 1.388(6) . ?
C26 C31 1.390(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(7) . ?
C29 C30 1.397(6) . ?
C29 C32 1.512(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A O1 H1B 105(8) . . ?
H2A O2 H2B 110(4) . . ?
H3A O3 H3B 116(7) . . ?
H4A O4 H4B 104.5 . . ?
C1 N1 C5 120.4(4) . . ?
C1 N1 C32 119.8(4) . . ?
C5 N1 C32 119.3(4) . . ?
C20 N2 C24 119.6(4) . . ?
C20 N2 C25 118.9(4) . . ?
C24 N2 C25 121.2(4) . . ?
N1 C1 H1 119.6 . . ?
N1 C1 C2 120.7(4) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 C6 123.6(4) . . ?
C4 C3 C6 118.9(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.7 . . ?
C3 C6 H6 118.0 . . ?
C7 C6 C3 124.0(4) . . ?
C7 C6 H6 118.0 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.8(4) . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 116.6(4) . . ?
C9 C8 C17 119.1(4) . . ?
C17 C8 C7 123.9(4) . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C17 119.7(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 C17 120.5(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 C18 118.4(4) . . ?
C17 C16 C18 122.4(4) . . ?
C8 C17 C16 123.8(4) . . ?
C12 C17 C8 118.3(4) . . ?
C12 C17 C16 117.9(4) . . ?
C16 C18 H18 118.0 . . ?
C19 C18 C16 124.0(4) . . ?
C19 C18 H18 118.0 . . ?
C18 C19 H19 117.7 . . ?
C18 C19 C22 124.6(4) . . ?
C22 C19 H19 117.7 . . ?
N2 C20 H20 119.2 . . ?
N2 C20 C21 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C19 122.9(4) . . ?
C23 C22 C19 120.3(4) . . ?
C23 C22 C21 116.8(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
N2 C24 C23 121.1(4) . . ?
N2 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N2 C25 H25A 110.6 . . ?
N2 C25 H25B 110.6 . . ?
N2 C25 C26 105.9(3) . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.5 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 C31 119.1(4) . . ?
C31 C26 C25 119.9(4) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 C32 120.0(4) . . ?
C30 C29 C32 119.1(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
N1 C32 C29 105.6(3) . . ?
N1 C32 H32A 110.6 . . ?
N1 C32 H32B 110.6 . . ?
C29 C32 H32A 110.6 . . ?
C29 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?

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
N1 C1 C2 C3 0.3(6) . . . . ?
N2 C20 C21 C22 -0.9(6) . . . . ?
N2 C25 C26 C27 77.5(5) . . . . ?
N2 C25 C26 C31 -92.8(4) . . . . ?
C1 N1 C5 C4 -1.6(6) . . . . ?
C1 N1 C32 C29 80.2(5) . . . . ?
C1 C2 C3 C4 -4.3(6) . . . . ?
C1 C2 C3 C6 177.2(4) . . . . ?
C2 C3 C4 C5 5.4(6) . . . . ?
C2 C3 C6 C7 -25.4(6) . . . . ?
C3 C4 C5 N1 -2.6(7) . . . . ?
C3 C6 C7 C8 175.3(4) . . . . ?
C4 C3 C6 C7 156.0(4) . . . . ?
C5 N1 C1 C2 2.7(6) . . . . ?
C5 N1 C32 C29 -91.2(5) . . . . ?
C6 C3 C4 C5 -176.0(4) . . . . ?
C6 C7 C8 C9 -46.6(6) . . . . ?
C6 C7 C8 C17 141.0(4) . . . . ?
C7 C8 C9 C10 -169.4(4) . . . . ?
C7 C8 C17 C12 166.6(4) . . . . ?
C7 C8 C17 C16 -13.3(6) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
C9 C8 C17 C12 -5.7(6) . . . . ?
C9 C8 C17 C16 174.4(4) . . . . ?
C9 C10 C11 C12 -3.2(6) . . . . ?
C10 C11 C12 C13 -179.3(4) . . . . ?
C10 C11 C12 C17 0.8(6) . . . . ?
C11 C12 C13 C14 -179.2(4) . . . . ?
C11 C12 C17 C8 3.6(5) . . . . ?
C11 C12 C17 C16 -176.4(4) . . . . ?
C12 C13 C14 C15 -3.5(6) . . . . ?
C13 C12 C17 C8 -176.2(4) . . . . ?
C13 C12 C17 C16 3.7(6) . . . . ?
C13 C14 C15 C16 2.0(6) . . . . ?
C14 C15 C16 C17 2.4(6) . . . . ?
C14 C15 C16 C18 -171.9(4) . . . . ?
C15 C16 C17 C8 174.8(4) . . . . ?
C15 C16 C17 C12 -5.1(6) . . . . ?
C15 C16 C18 C19 -38.1(6) . . . . ?
C16 C18 C19 C22 176.7(4) . . . . ?
C17 C8 C9 C10 3.4(6) . . . . ?
C17 C12 C13 C14 0.7(6) . . . . ?
C17 C16 C18 C19 147.8(4) . . . . ?
C18 C16 C17 C8 -11.2(6) . . . . ?
C18 C16 C17 C12 168.9(4) . . . . ?
C18 C19 C22 C21 -12.7(6) . . . . ?
C18 C19 C22 C23 167.0(4) . . . . ?
C19 C22 C23 C24 -174.3(4) . . . . ?
C20 N2 C24 C23 -2.6(6) . . . . ?
C20 N2 C25 C26 62.7(5) . . . . ?
C20 C21 C22 C19 175.9(4) . . . . ?
C20 C21 C22 C23 -3.8(6) . . . . ?
C21 C22 C23 C24 5.4(6) . . . . ?
C22 C23 C24 N2 -2.3(6) . . . . ?
C24 N2 C20 C21 4.2(6) . . . . ?
C24 N2 C25 C26 -111.1(4) . . . . ?
C25 N2 C20 C21 -169.7(4) . . . . ?
C25 N2 C24 C23 171.2(4) . . . . ?
C25 C26 C27 C28 -163.3(4) . . . . ?
C25 C26 C31 C30 163.6(4) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C26 C31 C30 -6.9(6) . . . . ?
C27 C28 C29 C30 -7.4(6) . . . . ?
C27 C28 C29 C32 162.4(4) . . . . ?
C28 C29 C30 C31 7.6(6) . . . . ?
C28 C29 C32 N1 -88.6(5) . . . . ?
C29 C30 C31 C26 -0.3(7) . . . . ?
C30 C29 C32 N1 81.3(5) . . . . ?
C31 C26 C27 C28 7.1(6) . . . . ?
C32 N1 C1 C2 -168.6(4) . . . . ?
C32 N1 C5 C4 169.8(4) . . . . ?
C32 C29 C30 C31 -162.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT080_xqr252              
;
PROBLEM: Maximum Shift/Error ............................       1.58 Why ? 
RESPONSE: Typical problem of poorly defined water molecules in the lattice.
;
_vrf_SHFSU01_xqr252              
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Typical problem of poorly defined water molecules in the lattice.
;
