# Supplementary Information (SI) 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. 
# 
#######################################################################

data_xqr320s
_database_code_depnum_ccdc_archive 'CCDC 2377053'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
olaf.fuhr@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, H2 O, C26 H23 N4'
_chemical_formula_sum            'C26 H25 Cl N4 O'
_chemical_formula_weight         444.95
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   7.6248(2)
_cell_length_b                   10.9476(2)
_cell_length_c                   26.8702(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.753(2)
_cell_angle_gamma                90
_cell_volume                     2242.75(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25728
_cell_measurement_temperature    180
_cell_measurement_theta_max      64.33
_cell_measurement_theta_min      3.79
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.9236
_exptl_absorpt_correction_T_min  0.8025
_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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_size_rad          0.040
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19114
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         64.000
_diffrn_reflns_theta_min         3.793
_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 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
 1157 frames, detector distance = 80 mm
;
_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           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metal Jet D2+'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4797
_reflns_number_total             5457
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.063
_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)+(0.0709P)²+0.7882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1266
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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 0.21743(6) 0.10356(4) 0.53848(2) 0.04856(13) Uani 1 1 d . . . . .
O1 O 0.5166(2) -0.10194(14) 0.55315(7) 0.0642(4) Uani 1 1 d G . . . .
H1A H 0.585391 -0.101136 0.528551 0.096 Uiso 1 1 d G U . . .
H1B H 0.446725 -0.041555 0.551138 0.096 Uiso 1 1 d G U . . .
N1 N 0.79862(15) 0.25470(10) 0.51145(4) 0.0259(2) Uani 1 1 d . . . . .
N2 N 0.73693(18) 0.08143(10) 0.62641(4) 0.0321(3) Uani 1 1 d . . . . .
N3 N 0.81236(17) -0.01425(11) 0.61377(4) 0.0311(3) Uani 1 1 d . . . . .
N4 N 0.8742(2) -0.10641(12) 0.60884(5) 0.0429(3) Uani 1 1 d . . . . .
C1 C 0.63877(15) 0.31903(10) 0.66194(4) 0.0204(2) Uani 1 1 d . . . . .
C2 C 0.48515(16) 0.38547(11) 0.67297(5) 0.0216(2) Uani 1 1 d . . . . .
C3 C 0.46814(16) 0.42941(11) 0.72126(5) 0.0230(2) Uani 1 1 d . . . . .
H3 H 0.382644 0.490131 0.727979 0.028 Uiso 1 1 calc R U . . .
C4 C 0.57379(16) 0.38610(11) 0.75970(5) 0.0231(2) Uani 1 1 d . . . . .
H4 H 0.562477 0.418947 0.792225 0.028 Uiso 1 1 calc R U . . .
C5 C 0.69674(15) 0.29447(11) 0.75090(4) 0.0216(2) Uani 1 1 d . . . . .
C6 C 0.73932(15) 0.27181(11) 0.70153(4) 0.0210(2) Uani 1 1 d . . . . .
H6 H 0.839074 0.223100 0.694487 0.025 Uiso 1 1 calc R U . . .
C7 C 0.32739(17) 0.38952(13) 0.63824(5) 0.0285(3) Uani 1 1 d . . . . .
H7A H 0.363645 0.363435 0.604627 0.034 Uiso 1 1 calc R U . . .
H7B H 0.285079 0.474819 0.635748 0.034 Uiso 1 1 calc R U . . .
C8 C 0.17153(18) 0.30526(14) 0.65587(6) 0.0353(3) Uani 1 1 d . . . . .
H8A H 0.074665 0.357480 0.667726 0.042 Uiso 1 1 calc R U . . .
H8B H 0.126852 0.257506 0.627094 0.042 Uiso 1 1 calc R U . . .
C9 C 0.22566(16) 0.21837(13) 0.69696(5) 0.0288(3) Uani 1 1 d . . . . .
C10 C 0.19369(17) 0.24549(13) 0.74656(6) 0.0304(3) Uani 1 1 d . . . . .
H10 H 0.097549 0.296506 0.754790 0.036 Uiso 1 1 calc R U . . .
C11 C 0.30072(18) 0.19882(13) 0.78422(5) 0.0304(3) Uani 1 1 d . . . . .
H11 H 0.276948 0.217880 0.817954 0.036 Uiso 1 1 calc R U . . .
C12 C 0.44310(17) 0.12403(12) 0.77281(5) 0.0287(3) Uani 1 1 d . . . . .
C13 C 0.45046(18) 0.07728(12) 0.72458(6) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.530180 0.013146 0.717422 0.036 Uiso 1 1 calc R U . . .
C14 C 0.34306(18) 0.12308(12) 0.68692(6) 0.0299(3) Uani 1 1 d . . . . .
H14 H 0.348993 0.089913 0.654312 0.036 Uiso 1 1 calc R U . . .
C15 C 0.60099(19) 0.11580(14) 0.80684(6) 0.0347(3) Uani 1 1 d . . . . .
H15A H 0.647660 0.031449 0.805950 0.042 Uiso 1 1 calc R U . . .
H15B H 0.564589 0.133038 0.841366 0.042 Uiso 1 1 calc R U . . .
C16 C 0.75200(17) 0.20814(12) 0.79208(5) 0.0260(3) Uani 1 1 d . . . . .
H16A H 0.786951 0.256314 0.821776 0.031 Uiso 1 1 calc R U . . .
H16B H 0.855644 0.161101 0.781276 0.031 Uiso 1 1 calc R U . . .
C17 C 0.79269(17) 0.16306(12) 0.54361(5) 0.0266(3) Uani 1 1 d . . . . .
H17 H 0.823345 0.083287 0.532869 0.032 Uiso 1 1 calc R U . . .
C18 C 0.74229(17) 0.18083(11) 0.59312(5) 0.0243(2) Uani 1 1 d . . . . .
C19 C 0.69198(15) 0.29574(11) 0.60987(4) 0.0209(2) Uani 1 1 d . . . . .
C20 C 0.70216(16) 0.39453(11) 0.57489(4) 0.0221(2) Uani 1 1 d . . . . .
C21 C 0.66493(17) 0.51752(12) 0.58788(5) 0.0258(3) Uani 1 1 d . . . . .
H21 H 0.630953 0.535931 0.620929 0.031 Uiso 1 1 calc R U . . .
C22 C 0.6769(2) 0.61012(12) 0.55384(5) 0.0311(3) Uani 1 1 d . . . . .
H22 H 0.650745 0.691532 0.563482 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7274(2) 0.58570(13) 0.50494(5) 0.0344(3) Uani 1 1 d . . . . .
H23 H 0.733815 0.650488 0.481510 0.041 Uiso 1 1 calc R U . . .
C24 C 0.76769(19) 0.46928(13) 0.49065(5) 0.0314(3) Uani 1 1 d . . . . .
H24 H 0.803538 0.453442 0.457548 0.038 Uiso 1 1 calc R U . . .
C25 C 0.75581(16) 0.37265(12) 0.52526(5) 0.0244(2) Uani 1 1 d . . . . .
C26 C 0.8564(2) 0.22757(14) 0.46041(5) 0.0358(3) Uani 1 1 d . . . . .
H26A H 0.764160 0.251319 0.436575 0.054 Uiso 1 1 calc R U . . .
H26B H 0.879729 0.139898 0.457281 0.054 Uiso 1 1 calc R U . . .
H26C H 0.963666 0.273501 0.453476 0.054 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
O1 H1A 0.8492 . ?
O1 H1B 0.8503 . ?
N1 C17 1.3253(17) . ?
N1 C25 1.3838(17) . ?
N1 C26 1.4761(16) . ?
N2 N3 1.2443(16) . ?
N2 C18 1.4096(16) . ?
N3 N4 1.1222(17) . ?
C1 C2 1.4135(16) . ?
C1 C6 1.4019(16) . ?
C1 C19 1.4841(16) . ?
C2 C3 1.3915(17) . ?
C2 C7 1.5134(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3852(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3953(17) . ?
C5 C6 1.3922(17) . ?
C5 C16 1.5109(17) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.582(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.511(2) . ?
C9 C10 1.390(2) . ?
C9 C14 1.4030(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(2) . ?
C12 C13 1.395(2) . ?
C12 C15 1.505(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5865(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.4031(17) . ?
C18 C19 1.3916(17) . ?
C19 C20 1.4356(16) . ?
C20 C21 1.4205(17) . ?
C20 C25 1.4204(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3692(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.4122(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 109.6 . . ?
C17 N1 C25 121.41(11) . . ?
C17 N1 C26 117.83(11) . . ?
C25 N1 C26 120.74(11) . . ?
N3 N2 C18 117.35(11) . . ?
N4 N3 N2 170.21(14) . . ?
C2 C1 C19 121.58(10) . . ?
C6 C1 C2 118.50(11) . . ?
C6 C1 C19 119.90(10) . . ?
C1 C2 C7 122.67(11) . . ?
C3 C2 C1 117.45(11) . . ?
C3 C2 C7 118.81(11) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.10(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.34(11) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C16 120.47(11) . . ?
C6 C5 C4 117.08(11) . . ?
C6 C5 C16 121.34(11) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.69(11) . . ?
C5 C6 H6 119.2 . . ?
C2 C7 H7A 109.0 . . ?
C2 C7 H7B 109.0 . . ?
C2 C7 C8 113.11(11) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.76(11) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 121.10(13) . . ?
C10 C9 C14 117.61(13) . . ?
C14 C9 C8 119.77(13) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.74(13) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.43(13) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C15 121.30(14) . . ?
C13 C12 C11 117.36(13) . . ?
C13 C12 C15 120.06(13) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.96(13) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.03(13) . . ?
C13 C14 H14 120.0 . . ?
C12 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
C12 C15 C16 112.79(11) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C5 C16 C15 112.66(10) . . ?
C5 C16 H16A 109.1 . . ?
C5 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
N1 C17 H17 119.1 . . ?
N1 C17 C18 121.70(12) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 N2 120.35(11) . . ?
C19 C18 N2 118.83(11) . . ?
C19 C18 C17 120.79(11) . . ?
C18 C19 C1 122.69(11) . . ?
C18 C19 C20 116.86(11) . . ?
C20 C19 C1 120.37(10) . . ?
C21 C20 C19 122.72(11) . . ?
C25 C20 C19 120.42(11) . . ?
C25 C20 C21 116.85(11) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.49(12) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.47(13) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.47(13) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.80(13) . . ?
C25 C24 H24 120.1 . . ?
N1 C25 C20 118.76(11) . . ?
N1 C25 C24 120.34(12) . . ?
C24 C25 C20 120.90(12) . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
N1 C17 C18 N2 179.87(13) . . . . ?
N1 C17 C18 C19 1.7(2) . . . . ?
N2 C18 C19 C1 2.23(18) . . . . ?
N2 C18 C19 C20 179.06(11) . . . . ?
N3 N2 C18 C17 14.9(2) . . . . ?
N3 N2 C18 C19 -166.93(13) . . . . ?
C1 C2 C3 C4 -15.16(18) . . . . ?
C1 C2 C7 C8 103.35(14) . . . . ?
C1 C19 C20 C21 0.77(18) . . . . ?
C1 C19 C20 C25 178.98(11) . . . . ?
C2 C1 C6 C5 -3.56(17) . . . . ?
C2 C1 C19 C18 -132.33(13) . . . . ?
C2 C1 C19 C20 50.94(16) . . . . ?
C2 C3 C4 C5 -1.82(19) . . . . ?
C2 C7 C8 C9 -12.43(18) . . . . ?
C3 C2 C7 C8 -64.55(16) . . . . ?
C3 C4 C5 C6 15.93(17) . . . . ?
C3 C4 C5 C16 -152.19(12) . . . . ?
C4 C5 C6 C1 -13.20(17) . . . . ?
C4 C5 C16 C15 70.07(15) . . . . ?
C6 C1 C2 C3 17.61(16) . . . . ?
C6 C1 C2 C7 -150.44(12) . . . . ?
C6 C1 C19 C18 45.92(17) . . . . ?
C6 C1 C19 C20 -130.81(12) . . . . ?
C6 C5 C16 C15 -97.53(14) . . . . ?
C7 C2 C3 C4 153.36(12) . . . . ?
C7 C8 C9 C10 97.62(15) . . . . ?
C7 C8 C9 C14 -68.01(17) . . . . ?
C8 C9 C10 C11 -152.41(13) . . . . ?
C8 C9 C14 C13 152.28(13) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C9 C14 C13 -13.83(19) . . . . ?
C10 C11 C12 C13 -13.61(19) . . . . ?
C10 C11 C12 C15 153.48(13) . . . . ?
C11 C12 C13 C14 13.26(19) . . . . ?
C11 C12 C15 C16 -93.55(16) . . . . ?
C12 C13 C14 C9 0.4(2) . . . . ?
C12 C15 C16 C5 6.72(17) . . . . ?
C13 C12 C15 C16 73.20(17) . . . . ?
C14 C9 C10 C11 13.51(19) . . . . ?
C15 C12 C13 C14 -154.01(13) . . . . ?
C16 C5 C6 C1 154.81(11) . . . . ?
C17 N1 C25 C20 -0.90(18) . . . . ?
C17 N1 C25 C24 178.30(13) . . . . ?
C17 C18 C19 C1 -179.60(11) . . . . ?
C17 C18 C19 C20 -2.77(18) . . . . ?
C18 C19 C20 C21 -176.14(12) . . . . ?
C18 C19 C20 C25 2.06(17) . . . . ?
C19 C1 C2 C3 -164.12(11) . . . . ?
C19 C1 C2 C7 27.83(17) . . . . ?
C19 C1 C6 C5 178.14(11) . . . . ?
C19 C20 C21 C22 179.52(12) . . . . ?
C19 C20 C25 N1 -0.28(18) . . . . ?
C19 C20 C25 C24 -179.47(12) . . . . ?
C20 C21 C22 C23 -0.3(2) . . . . ?
C21 C20 C25 N1 178.03(11) . . . . ?
C21 C20 C25 C24 -1.17(18) . . . . ?
C21 C22 C23 C24 -0.8(2) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C23 C24 C25 N1 -179.07(13) . . . . ?
C23 C24 C25 C20 0.1(2) . . . . ?
C25 N1 C17 C18 0.2(2) . . . . ?
C25 C20 C21 C22 1.26(19) . . . . ?
C26 N1 C17 C18 178.88(12) . . . . ?
C26 N1 C25 C20 -179.53(12) . . . . ?
C26 N1 C25 C24 -0.33(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '15.5 cm'
_STOE_detector_size_y            '16.2 cm'
_STOE_evaluation_integration_A   18.0
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 96.5
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 128.1
_STOE_evaluation_LANA_max_2theta_desired 128.1
_STOE_evaluation_LANA_mean_redundancy 3.5
_STOE_evaluation_LANA_number_refls_after_OR 19114
_STOE_evaluation_LANA_number_refls_outliers 3555
_STOE_evaluation_LANA_number_refls_total 22669
_STOE_evaluation_LANA_number_refls_unique 5457
_STOE_evaluation_LANA_number_refls_written 19114
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.2   26.8   40.4   54.0   67.6   81.2   94.8  108.4  122.0
#----------------------------------------------------------------------------
<Resolution>    5.34   2.76   1.87   1.46   1.21   1.04   0.91   0.83   0.77
N(total)          94    356   1335   3495   4288   3845   4160   3227   1869
<Redundancy>     2.8    2.3    3.4    5.5    4.9    3.7    3.5    2.8    2.1
Complet. [%%]    78.4   94.5   99.7  100.0  100.0   98.0   99.9   98.6   84.6
<I/sigma>      533.7  316.9  131.6   66.6   45.8   30.3   16.4   12.7   12.4
R(int)         0.011  0.011  0.014  0.015  0.016  0.018  0.023  0.030  0.042
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     XQR320s
_STOE_measurement_max_exposure_per_frame '1.0 s'
_STOE_measurement_mean_exposure_per_frame '1.0 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '19 min'
_STOE_measurement_total_frame_number 1157
_STOE_measurement_total_run_number 19
_STOE_measurement_tube_power     '250 W'
####################################################################### 
# 
# 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_xqr320suva
_database_code_depnum_ccdc_archive 'CCDC 2377054'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
olaf.fuhr@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H23 N2, C4 H F6 O4'
_chemical_formula_sum            'C30 H24 F6 N2 O4'
_chemical_formula_weight         590.51
_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 0.0137 0.0067 '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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4972(3)
_cell_length_b                   20.6410(5)
_cell_length_c                   12.7749(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.847(2)
_cell_angle_gamma                90
_cell_volume                     2649.18(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17025
_cell_measurement_temperature    180
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      3.73
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.8704
_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.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_size_rad          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34124
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.496
_diffrn_reflns_theta_min         4.588
_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 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
 1523 frames, detector distance = 80 mm
;
_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           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metal Jet D2+'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3478
_reflns_number_total             5479
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.081
_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)+(0.0985P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1665
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C)
;
_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
F1 F 0.07848(16) 0.08273(9) 0.4138(3) 0.1236(10) Uani 1 1 d . . . . .
F2 F 0.09212(18) 0.16718(13) 0.32578(17) 0.1106(8) Uani 1 1 d . . . . .
F3 F 0.07960(17) 0.17480(10) 0.48409(18) 0.0902(6) Uani 1 1 d . . . . .
F4 F 0.7904(2) 0.02785(11) 0.4006(3) 0.1521(13) Uani 1 1 d . . . . .
F5 F 0.80805(19) 0.11897(15) 0.34117(19) 0.1260(10) Uani 1 1 d . . . . .
F6 F 0.82831(17) 0.10614(14) 0.50481(16) 0.1147(9) Uani 1 1 d . . . . .
O1 O 0.33110(17) 0.09329(10) 0.41905(16) 0.0665(6) Uani 1 1 d . . . . .
H1 H 0.449(4) 0.0944(17) 0.448(3) 0.110(12) Uiso 1 1 d . . . . .
O2 O 0.34031(18) 0.17699(10) 0.52907(18) 0.0722(6) Uani 1 1 d . . . . .
O3 O 0.57085(17) 0.08469(12) 0.46644(14) 0.0676(6) Uani 1 1 d . . . . .
O4 O 0.54830(17) 0.11358(9) 0.29430(14) 0.0549(5) Uani 1 1 d . . . . .
C27 C 0.2835(2) 0.13843(11) 0.46238(19) 0.0374(5) Uani 1 1 d . . . . .
C28 C 0.1326(2) 0.13978(12) 0.4222(2) 0.0488(7) Uani 1 1 d . . . . .
C29 C 0.6116(2) 0.09648(11) 0.3847(2) 0.0375(5) Uani 1 1 d . . . . .
C30 C 0.7599(2) 0.08576(14) 0.4094(2) 0.0490(6) Uani 1 1 d . . . . .
N1 N 0.22543(17) 0.54333(8) 0.67605(14) 0.0315(4) Uani 1 1 d . . . . .
N2 N 0.24735(16) 0.37870(8) 0.57691(15) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.17584(19) 0.59376(10) 0.60366(17) 0.0301(5) Uani 1 1 d . . . . .
C2 C 0.14103(18) 0.57134(10) 0.49497(17) 0.0294(5) Uani 1 1 d . . . . .
C3 C 0.1257(2) 0.61800(10) 0.41064(19) 0.0342(5) Uani 1 1 d . . . . .
H3 H 0.103899 0.604835 0.336282 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1428(2) 0.68266(11) 0.4380(2) 0.0382(5) Uani 1 1 d . . . . .
C5 C 0.1485(2) 0.70237(11) 0.5452(2) 0.0399(6) Uani 1 1 d . . . . .
H5 H 0.140299 0.747090 0.559639 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1656(2) 0.65884(10) 0.6287(2) 0.0372(5) Uani 1 1 d . . . . .
H6 H 0.170272 0.672400 0.700738 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1907(2) 0.72951(12) 0.3677(2) 0.0473(6) Uani 1 1 d . . . . .
H7A H 0.158023 0.773500 0.377055 0.057 Uiso 1 1 calc R U . . .
H7B H 0.153384 0.717129 0.289900 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3479(3) 0.73058(13) 0.3980(2) 0.0523(7) Uani 1 1 d . . . . .
H8A H 0.374577 0.715579 0.333851 0.063 Uiso 1 1 calc R U . . .
H8B H 0.378533 0.775909 0.413022 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4180(2) 0.68956(11) 0.49512(19) 0.0390(6) Uani 1 1 d . . . . .
C10 C 0.4555(2) 0.71360(12) 0.6017(2) 0.0402(6) Uani 1 1 d . . . . .
H10 H 0.460923 0.759103 0.613317 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4853(2) 0.67209(11) 0.6913(2) 0.0392(6) Uani 1 1 d . . . . .
H11 H 0.510362 0.689606 0.763126 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4787(2) 0.60512(11) 0.67691(18) 0.0339(5) Uani 1 1 d . . . . .
C13 C 0.4631(2) 0.58189(11) 0.57177(18) 0.0355(5) Uani 1 1 d . . . . .
H13 H 0.473070 0.536856 0.560970 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4332(2) 0.62311(11) 0.48260(19) 0.0383(5) Uani 1 1 d . . . . .
H14 H 0.422988 0.605911 0.411658 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4702(2) 0.55899(11) 0.76679(19) 0.0422(6) Uani 1 1 d . . . . .
H15A H 0.532897 0.573506 0.836730 0.051 Uiso 1 1 calc R U . . .
H15B H 0.498556 0.515340 0.750376 0.051 Uiso 1 1 calc R U . . .
C16 C 0.3294(2) 0.55437(11) 0.78047(17) 0.0396(6) Uani 1 1 d . . . . .
H16A H 0.327282 0.518458 0.831298 0.048 Uiso 1 1 calc R U . . .
H16B H 0.309463 0.595028 0.813723 0.048 Uiso 1 1 calc R U . . .
C17 C 0.2588(2) 0.42672(10) 0.64904(18) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.294104 0.418318 0.725086 0.039 Uiso 1 1 calc R U . . .
C18 C 0.21931(19) 0.48854(10) 0.61297(17) 0.0293(5) Uani 1 1 d . . . . .
C19 C 0.16450(18) 0.50308(10) 0.50136(16) 0.0278(5) Uani 1 1 d . . . . .
C20 C 0.15261(19) 0.45152(10) 0.42479(17) 0.0304(5) Uani 1 1 d . . . . .
C21 C 0.0995(2) 0.45950(12) 0.31042(18) 0.0391(6) Uani 1 1 d . . . . .
H21 H 0.066325 0.500623 0.281695 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0953(3) 0.40905(13) 0.2410(2) 0.0502(7) Uani 1 1 d . . . . .
H22 H 0.060372 0.415384 0.164388 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1421(3) 0.34780(13) 0.2818(2) 0.0525(7) Uani 1 1 d . . . . .
H23 H 0.139427 0.313090 0.232358 0.063 Uiso 1 1 calc R U . . .
C24 C 0.1914(2) 0.33740(12) 0.3914(2) 0.0437(6) Uani 1 1 d . . . . .
H24 H 0.221840 0.295544 0.418242 0.052 Uiso 1 1 calc R U . . .
C25 C 0.19709(19) 0.38878(10) 0.46449(18) 0.0329(5) Uani 1 1 d . . . . .
C26 C 0.2875(2) 0.31283(10) 0.6194(2) 0.0454(6) Uani 1 1 d . . . . .
H26A H 0.209590 0.284277 0.600401 0.068 Uiso 1 1 calc R U . . .
H26B H 0.324948 0.314560 0.699066 0.068 Uiso 1 1 calc R U . . .
H26C H 0.354635 0.296017 0.586761 0.068 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
F1 C28 1.299(3) . ?
F2 C28 1.309(3) . ?
F3 C28 1.309(3) . ?
F4 C30 1.251(3) . ?
F5 C30 1.320(3) . ?
F6 C30 1.293(3) . ?
O1 H1 1.19(4) . ?
O1 C27 1.259(3) . ?
O2 C27 1.192(3) . ?
O3 H1 1.25(4) . ?
O3 C29 1.262(3) . ?
O4 C29 1.206(3) . ?
C27 C28 1.517(3) . ?
C29 C30 1.512(3) . ?
N1 C1 1.390(3) . ?
N1 C16 1.476(3) . ?
N1 C18 1.379(3) . ?
N2 C17 1.335(3) . ?
N2 C25 1.395(3) . ?
N2 C26 1.479(3) . ?
C1 C2 1.408(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.419(3) . ?
C2 C19 1.428(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(3) . ?
C4 C5 1.414(3) . ?
C4 C7 1.502(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.582(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.506(3) . ?
C9 C10 1.394(3) . ?
C9 C14 1.395(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 C13 1.390(3) . ?
C12 C15 1.514(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.541(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 C19 1.407(3) . ?
C19 C20 1.426(3) . ?
C20 C21 1.414(3) . ?
C20 C25 1.420(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.360(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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
C27 O1 H1 110.9(17) . . ?
C29 O3 H1 113.0(17) . . ?
O1 C27 C28 111.9(2) . . ?
O2 C27 O1 129.0(2) . . ?
O2 C27 C28 119.1(2) . . ?
F1 C28 F2 107.4(3) . . ?
F1 C28 F3 107.3(2) . . ?
F1 C28 C27 113.6(2) . . ?
F2 C28 C27 110.4(2) . . ?
F3 C28 F2 104.5(2) . . ?
F3 C28 C27 113.0(2) . . ?
O3 C29 C30 112.0(2) . . ?
O4 C29 O3 128.6(2) . . ?
O4 C29 C30 119.4(2) . . ?
F4 C30 F5 106.3(3) . . ?
F4 C30 F6 108.0(3) . . ?
F4 C30 C29 113.3(2) . . ?
F5 C30 C29 110.8(2) . . ?
F6 C30 F5 103.8(2) . . ?
F6 C30 C29 114.0(2) . . ?
C1 N1 C16 121.47(17) . . ?
C18 N1 C1 106.28(16) . . ?
C18 N1 C16 123.48(17) . . ?
C17 N2 C25 122.12(18) . . ?
C17 N2 C26 118.05(19) . . ?
C25 N2 C26 119.82(18) . . ?
N1 C1 C2 110.50(18) . . ?
N1 C1 C6 127.5(2) . . ?
C6 C1 C2 121.9(2) . . ?
C1 C2 C3 117.75(19) . . ?
C1 C2 C19 106.06(18) . . ?
C3 C2 C19 133.8(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C7 120.9(2) . . ?
C5 C4 C7 117.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.7(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 H6 121.4 . . ?
C5 C6 C1 117.2(2) . . ?
C5 C6 H6 121.4 . . ?
C4 C7 H7A 109.3 . . ?
C4 C7 H7B 109.3 . . ?
C4 C7 C8 111.62(19) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 114.84(19) . . ?
C9 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 C14 116.9(2) . . ?
C14 C9 C8 120.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C15 122.4(2) . . ?
C13 C12 C11 117.2(2) . . ?
C13 C12 C15 120.0(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.5 . . ?
C12 C15 H15A 108.9 . . ?
C12 C15 H15B 108.9 . . ?
C12 C15 C16 113.20(18) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
N1 C16 C15 112.92(18) . . ?
N1 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
N2 C17 H17 120.1 . . ?
N2 C17 C18 119.9(2) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C19 110.70(18) . . ?
C17 C18 N1 127.22(19) . . ?
C17 C18 C19 122.08(19) . . ?
C18 C19 C2 106.35(18) . . ?
C18 C19 C20 117.70(18) . . ?
C20 C19 C2 135.83(19) . . ?
C21 C20 C19 123.5(2) . . ?
C21 C20 C25 117.7(2) . . ?
C25 C20 C19 118.77(19) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(2) . . ?
C25 C24 H24 120.2 . . ?
N2 C25 C20 119.41(19) . . ?
N2 C25 C24 120.2(2) . . ?
C24 C25 C20 120.4(2) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
O1 C27 C28 F1 41.5(4) . . . . ?
O1 C27 C28 F2 -79.3(3) . . . . ?
O1 C27 C28 F3 164.1(2) . . . . ?
O2 C27 C28 F1 -137.0(3) . . . . ?
O2 C27 C28 F2 102.2(3) . . . . ?
O2 C27 C28 F3 -14.5(4) . . . . ?
O3 C29 C30 F4 83.2(3) . . . . ?
O3 C29 C30 F5 -157.5(3) . . . . ?
O3 C29 C30 F6 -40.9(3) . . . . ?
O4 C29 C30 F4 -96.0(3) . . . . ?
O4 C29 C30 F5 23.3(3) . . . . ?
O4 C29 C30 F6 139.9(3) . . . . ?
N1 C1 C2 C3 -162.12(17) . . . . ?
N1 C1 C2 C19 2.9(2) . . . . ?
N1 C1 C6 C5 162.6(2) . . . . ?
N1 C18 C19 C2 2.7(2) . . . . ?
N1 C18 C19 C20 179.33(16) . . . . ?
N2 C17 C18 N1 -179.39(18) . . . . ?
N2 C17 C18 C19 1.1(3) . . . . ?
C1 N1 C16 C15 -79.8(2) . . . . ?
C1 N1 C18 C17 179.5(2) . . . . ?
C1 N1 C18 C19 -0.9(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C2 C19 C18 -3.3(2) . . . . ?
C1 C2 C19 C20 -179.0(2) . . . . ?
C2 C1 C6 C5 -13.9(3) . . . . ?
C2 C3 C4 C5 -12.6(3) . . . . ?
C2 C3 C4 C7 151.2(2) . . . . ?
C2 C19 C20 C21 -4.6(4) . . . . ?
C2 C19 C20 C25 174.9(2) . . . . ?
C3 C2 C19 C18 158.2(2) . . . . ?
C3 C2 C19 C20 -17.6(4) . . . . ?
C3 C4 C5 C6 13.9(3) . . . . ?
C3 C4 C7 C8 -85.4(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C7 C8 C9 -4.6(3) . . . . ?
C5 C4 C7 C8 78.6(3) . . . . ?
C6 C1 C2 C3 14.9(3) . . . . ?
C6 C1 C2 C19 179.90(18) . . . . ?
C7 C4 C5 C6 -150.4(2) . . . . ?
C7 C8 C9 C10 -89.9(3) . . . . ?
C7 C8 C9 C14 82.2(3) . . . . ?
C8 C9 C10 C11 161.8(2) . . . . ?
C8 C9 C14 C13 -162.1(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C9 C14 C13 10.4(3) . . . . ?
C10 C11 C12 C13 10.3(3) . . . . ?
C10 C11 C12 C15 -161.7(2) . . . . ?
C11 C12 C13 C14 -10.5(3) . . . . ?
C11 C12 C15 C16 78.7(3) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C12 C15 C16 N1 49.4(3) . . . . ?
C13 C12 C15 C16 -93.1(2) . . . . ?
C14 C9 C10 C11 -10.5(3) . . . . ?
C15 C12 C13 C14 161.8(2) . . . . ?
C16 N1 C1 C2 147.24(19) . . . . ?
C16 N1 C1 C6 -29.6(3) . . . . ?
C16 N1 C18 C17 31.8(3) . . . . ?
C16 N1 C18 C19 -148.63(18) . . . . ?
C17 N2 C25 C20 -2.0(3) . . . . ?
C17 N2 C25 C24 177.6(2) . . . . ?
C17 C18 C19 C2 -177.69(18) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 N1 C1 C2 -1.2(2) . . . . ?
C18 N1 C1 C6 -178.1(2) . . . . ?
C18 N1 C16 C15 63.2(3) . . . . ?
C18 C19 C20 C21 -179.92(18) . . . . ?
C18 C19 C20 C25 -0.4(3) . . . . ?
C19 C2 C3 C4 -161.0(2) . . . . ?
C19 C20 C21 C22 177.5(2) . . . . ?
C19 C20 C25 N2 1.9(3) . . . . ?
C19 C20 C25 C24 -177.70(19) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C21 C20 C25 N2 -178.59(18) . . . . ?
C21 C20 C25 C24 1.8(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 N2 180.0(2) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C25 N2 C17 C18 0.5(3) . . . . ?
C25 C20 C21 C22 -2.0(3) . . . . ?
C26 N2 C17 C18 -178.37(19) . . . . ?
C26 N2 C25 C20 176.87(19) . . . . ?
C26 N2 C25 C24 -3.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '15.5 cm'
_STOE_detector_size_y            '16.2 cm'
_STOE_evaluation_integration_A   18.0
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.2
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 118.2
_STOE_evaluation_LANA_max_2theta_desired 118.2
_STOE_evaluation_LANA_mean_redundancy 6.1
_STOE_evaluation_LANA_number_refls_after_OR 34728
_STOE_evaluation_LANA_number_refls_outliers 2205
_STOE_evaluation_LANA_number_refls_total 36933
_STOE_evaluation_LANA_number_refls_unique 5708
_STOE_evaluation_LANA_number_refls_written 34728
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          13.6   26.0   38.4   50.8   63.2   75.6   88.0  100.4  112.8
#----------------------------------------------------------------------------
<Resolution>    4.80   2.79   1.99   1.56   1.28   1.09   0.97   0.87   0.81
N(total)          89    442   2922   4906   5798   5870   6728   6334   3844
<Redundancy>     2.0    2.8    8.3    8.7    7.7    6.2    6.4    5.5    3.9
Complet. [%%]    88.9   92.7  100.0  100.0  100.0   99.6  100.0   99.8   92.3
<I/sigma>      173.3   89.3   36.8   18.8    9.1    6.6    3.0    1.5    1.2
R(int)         0.010  0.010  0.016  0.022  0.040  0.052  0.105  0.192  0.212
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     XQR320SUVA
_STOE_measurement_max_exposure_per_frame '1.5 s'
_STOE_measurement_mean_exposure_per_frame '1.5 s'
_STOE_measurement_min_exposure_per_frame '1.5 s'
_STOE_measurement_total_exposure_time '38 min'
_STOE_measurement_total_frame_number 1523
_STOE_measurement_total_run_number 23
_STOE_measurement_tube_power     '250 W'
####################################################################### 
# 
# 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_xqr320suvb
_database_code_depnum_ccdc_archive 'CCDC 2377055'
loop_
_audit_author_name
_audit_author_address
'Olaf Fuhr'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2024-08-12 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
olaf.fuhr@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, H2 O, C26 H23 N2, 0.5(C2 H3 N)'
_chemical_formula_sum            'C27 H26.50 Cl N2.50 O'
_chemical_formula_weight         437.46
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0721(3)
_cell_length_b                   19.0557(5)
_cell_length_c                   23.2446(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.802(3)
_cell_angle_gamma                90
_cell_volume                     4445.7(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29415
_cell_measurement_temperature    180
_cell_measurement_theta_max      63.92
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.8763
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54227
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.320
_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 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 1419 frames, detector distance = 80 mm
;
_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           'Ga K\a'
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metal Jet D2+'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Ga
_diffrn_source_type              'Metal Jet D2+'
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7147
_reflns_number_total             10646
_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       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.918
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         10646
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.091
_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)+(0.1174P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1777
_refine_ls_wR_factor_ref         0.1883
_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,H) groups
2. Restrained distances
 C53B-C54B
 1.54 with sigma of 0.02
 C53B-N5B
 1.2 with sigma of 0.02
3. Others
 Fixed Sof: N5A(0.75) C53A(0.75) C54A(0.75) H54A(0.75) H54B(0.75) H54C(0.75)
 N5B(0.25) C53B(0.25) C54B(0.25) H54D(0.25) H54E(0.25) H54F(0.25)
4.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
4.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C33(H33A,H33B),
 C34(H34A,H34B), C41(H41A,H41B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C4(H4), C5(H5), C10(H10), C11(H11), C13(H13), C14(H14), C17(H17),
 C21(H21), C22(H22), C23(H23), C24(H24), N3(H3), C30(H30), C31(H31), C36(H36),
 C37(H37), C39(H39), C40(H40), C43(H43), C47(H47), C48(H48), C49(H49), C50(H50)
4.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C52(H52A,H52B,H52C), C54A(H54A,H54B,H54C), C54B(H54D,
 H54E,H54F)
;
_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 0.39486(10) 0.98118(4) 0.35519(4) 0.0745(3) Uani 1 1 d . . . . .
Cl2 Cl 0.29072(10) 0.35638(4) 0.27507(3) 0.0699(3) Uani 1 1 d . . . . .
O1 O 0.6932(2) 0.92968(11) 0.34702(8) 0.0602(5) Uani 1 1 d G . . . .
H1A H 0.705988 0.916408 0.312996 0.090 Uiso 1 1 d G U . . .
H1B H 0.611798 0.942196 0.344877 0.090 Uiso 1 1 d G U . . .
O2 O 0.4137(3) 0.85721(12) 0.25996(10) 0.0712(6) Uani 1 1 d G . . . .
H2A H 0.493391 0.859016 0.250508 0.107 Uiso 1 1 d G U . . .
H2B H 0.409652 0.888958 0.285393 0.107 Uiso 1 1 d G U . . .
N1 N 0.72484(16) 0.81095(9) 0.41680(8) 0.0302(4) Uani 1 1 d . . . . .
H1 H 0.711991 0.850958 0.398260 0.036 Uiso 1 1 calc R U . . .
N2 N 0.79513(16) 0.67040(10) 0.31767(8) 0.0313(4) Uani 1 1 d . . . . .
C1 C 0.71611(18) 0.80072(11) 0.47480(9) 0.0288(4) Uani 1 1 d . . . . .
C2 C 0.74997(18) 0.72946(11) 0.48909(9) 0.0276(4) Uani 1 1 d . . . . .
C3 C 0.7686(2) 0.71130(11) 0.54909(9) 0.0323(5) Uani 1 1 d . . . . .
C4 C 0.7165(2) 0.75715(12) 0.58673(10) 0.0364(5) Uani 1 1 d . . . . .
H4 H 0.707548 0.742087 0.625172 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6757(2) 0.82591(12) 0.57072(10) 0.0349(5) Uani 1 1 d . . . . .
H5 H 0.638238 0.855101 0.598279 0.042 Uiso 1 1 calc R U . . .
C6 C 0.68892(19) 0.85165(11) 0.51594(10) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.8745(2) 0.66001(13) 0.57360(11) 0.0425(6) Uani 1 1 d . . . . .
H7A H 0.859319 0.613870 0.554600 0.051 Uiso 1 1 calc R U . . .
H7B H 0.865457 0.653679 0.615366 0.051 Uiso 1 1 calc R U . . .
C8 C 1.0173(3) 0.68489(17) 0.5651(2) 0.0973(15) Uani 1 1 d . . . . .
H8A H 1.077638 0.669865 0.598647 0.117 Uiso 1 1 calc R U . . .
H8B H 1.047844 0.662171 0.530229 0.117 Uiso 1 1 calc R U . . .
C9 C 1.0264(3) 0.76385(16) 0.5586(2) 0.0769(12) Uani 1 1 d . . . . .
C10 C 1.0047(3) 0.8101(2) 0.60263(19) 0.0796(12) Uani 1 1 d . . . . .
H10 H 1.018682 0.794789 0.641567 0.096 Uiso 1 1 calc R U . . .
C11 C 0.9623(3) 0.87921(18) 0.59099(18) 0.0719(10) Uani 1 1 d . . . . .
H11 H 0.947267 0.910454 0.621619 0.086 Uiso 1 1 calc R U . . .
C12 C 0.9428(2) 0.90121(14) 0.53374(17) 0.0616(9) Uani 1 1 d . . . . .
C13 C 0.9926(2) 0.85937(15) 0.49199(17) 0.0637(9) Uani 1 1 d . . . . .
H13 H 0.999288 0.877363 0.454224 0.076 Uiso 1 1 calc R U . . .
C14 C 1.0328(2) 0.79132(16) 0.5050(2) 0.0712(11) Uani 1 1 d . . . . .
H14 H 1.065737 0.763090 0.475707 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8445(3) 0.95844(15) 0.5157(2) 0.0835(13) Uani 1 1 d . . . . .
H15A H 0.871008 0.981028 0.480080 0.100 Uiso 1 1 calc R U . . .
H15B H 0.846590 0.994625 0.546349 0.100 Uiso 1 1 calc R U . . .
C16 C 0.6997(2) 0.92927(11) 0.50462(11) 0.0370(5) Uani 1 1 d . . . . .
H16A H 0.641048 0.954722 0.529659 0.044 Uiso 1 1 calc R U . . .
H16B H 0.667044 0.938785 0.464011 0.044 Uiso 1 1 calc R U . . .
C17 C 0.77124(19) 0.73558(11) 0.33498(10) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.764146 0.772912 0.307811 0.039 Uiso 1 1 calc R U . . .
C18 C 0.75678(19) 0.74864(10) 0.39285(9) 0.0288(4) Uani 1 1 d . . . . .
C19 C 0.77082(18) 0.69580(10) 0.43542(9) 0.0276(4) Uani 1 1 d . . . . .
C20 C 0.78828(18) 0.62560(11) 0.41578(9) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.7874(2) 0.56573(11) 0.45169(10) 0.0347(5) Uani 1 1 d . . . . .
H21 H 0.774113 0.571610 0.491387 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8051(2) 0.49999(12) 0.43096(11) 0.0408(5) Uani 1 1 d . . . . .
H22 H 0.805709 0.460825 0.456264 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8224(2) 0.48985(12) 0.37234(11) 0.0416(5) Uani 1 1 d . . . . .
H23 H 0.836778 0.443898 0.358285 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8187(2) 0.54570(12) 0.33518(10) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.827727 0.538234 0.295282 0.043 Uiso 1 1 calc R U . . .
C25 C 0.80188(19) 0.61346(11) 0.35583(9) 0.0304(4) Uani 1 1 d . . . . .
C26 C 0.8124(2) 0.65900(14) 0.25586(10) 0.0401(5) Uani 1 1 d . . . . .
H26A H 0.901757 0.640340 0.251690 0.060 Uiso 1 1 calc R U . . .
H26B H 0.801393 0.703656 0.235100 0.060 Uiso 1 1 calc R U . . .
H26C H 0.745507 0.625430 0.239792 0.060 Uiso 1 1 calc R U . . .
N3 N 0.43966(16) 0.74048(9) 0.33473(7) 0.0271(4) Uani 1 1 d . . . . .
H3 H 0.443787 0.773849 0.308769 0.032 Uiso 1 1 calc R U . . .
N4 N 0.37359(15) 0.81167(8) 0.47530(7) 0.0263(4) Uani 1 1 d . . . . .
C27 C 0.45437(17) 0.66973(10) 0.32537(8) 0.0236(4) Uani 1 1 d . . . . .
C28 C 0.43896(17) 0.63231(10) 0.37757(8) 0.0217(4) Uani 1 1 d . . . . .
C29 C 0.42216(18) 0.55809(10) 0.37441(8) 0.0241(4) Uani 1 1 d . . . . .
C30 C 0.45993(19) 0.52655(11) 0.32501(9) 0.0295(4) Uani 1 1 d . . . . .
H30 H 0.469160 0.476946 0.324487 0.035 Uiso 1 1 calc R U . . .
C31 C 0.48537(19) 0.56466(12) 0.27536(9) 0.0302(4) Uani 1 1 d . . . . .
H31 H 0.515471 0.540365 0.243219 0.036 Uiso 1 1 calc R U . . .
C32 C 0.46780(18) 0.63654(11) 0.27200(8) 0.0276(4) Uani 1 1 d . . . . .
C33 C 0.3286(2) 0.51811(10) 0.41092(9) 0.0281(4) Uani 1 1 d . . . . .
H33A H 0.364774 0.519225 0.451842 0.034 Uiso 1 1 calc R U . . .
H33B H 0.324043 0.468460 0.398383 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1845(2) 0.55008(12) 0.40577(9) 0.0315(4) Uani 1 1 d . . . . .
H34A H 0.119283 0.512739 0.412586 0.038 Uiso 1 1 calc R U . . .
H34B H 0.178284 0.586453 0.435831 0.038 Uiso 1 1 calc R U . . .
C35 C 0.14997(18) 0.58218(11) 0.34715(9) 0.0289(4) Uani 1 1 d . . . . .
C36 C 0.1591(2) 0.54223(13) 0.29736(9) 0.0343(5) Uani 1 1 d . . . . .
H36 H 0.148880 0.492724 0.298933 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1830(2) 0.57409(14) 0.24559(10) 0.0395(5) Uani 1 1 d . . . . .
H37 H 0.188795 0.546302 0.211958 0.047 Uiso 1 1 calc R U . . .
C38 C 0.1985(2) 0.64642(14) 0.24261(10) 0.0397(6) Uani 1 1 d . . . . .
C39 C 0.1605(2) 0.68649(13) 0.28852(10) 0.0372(5) Uani 1 1 d . . . . .
H39 H 0.150369 0.735828 0.284268 0.045 Uiso 1 1 calc R U . . .
C40 C 0.13708(19) 0.65471(11) 0.34061(9) 0.0305(4) Uani 1 1 d . . . . .
H40 H 0.112228 0.682526 0.371884 0.037 Uiso 1 1 calc R U . . .
C41 C 0.2809(2) 0.67739(18) 0.19769(11) 0.0545(8) Uani 1 1 d . . . . .
H41A H 0.254616 0.727004 0.191141 0.065 Uiso 1 1 calc R U . . .
H41B H 0.261296 0.651850 0.160872 0.065 Uiso 1 1 calc R U . . .
C42 C 0.4354(2) 0.67393(13) 0.21535(9) 0.0348(5) Uani 1 1 d . . . . .
H42A H 0.479757 0.649317 0.184692 0.042 Uiso 1 1 calc R U . . .
H42B H 0.471466 0.722250 0.218326 0.042 Uiso 1 1 calc R U . . .
C43 C 0.39250(19) 0.81227(10) 0.41915(9) 0.0277(4) Uani 1 1 d . . . . .
H43 H 0.388849 0.855198 0.398296 0.033 Uiso 1 1 calc R U . . .
C44 C 0.41746(18) 0.74988(10) 0.39152(8) 0.0245(4) Uani 1 1 d . . . . .
C45 C 0.42093(17) 0.68470(10) 0.42023(8) 0.0220(4) Uani 1 1 d . . . . .
C46 C 0.41394(17) 0.68562(10) 0.48105(8) 0.0220(4) Uani 1 1 d . . . . .
C47 C 0.44162(19) 0.62710(10) 0.51704(8) 0.0265(4) Uani 1 1 d . . . . .
H47 H 0.468843 0.584353 0.500588 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4301(2) 0.63050(12) 0.57525(9) 0.0307(4) Uani 1 1 d . . . . .
H48 H 0.448484 0.590198 0.598633 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3915(2) 0.69303(12) 0.60032(9) 0.0333(5) Uani 1 1 d . . . . .
H49 H 0.379261 0.694361 0.640390 0.040 Uiso 1 1 calc R U . . .
C50 C 0.3712(2) 0.75220(12) 0.56782(9) 0.0314(4) Uani 1 1 d . . . . .
H50 H 0.347848 0.794891 0.585495 0.038 Uiso 1 1 calc R U . . .
C51 C 0.38492(18) 0.75008(10) 0.50812(8) 0.0243(4) Uani 1 1 d . . . . .
C52 C 0.3447(2) 0.87897(11) 0.50286(10) 0.0355(5) Uani 1 1 d . . . . .
H52A H 0.259244 0.875722 0.519946 0.053 Uiso 1 1 calc R U . . .
H52B H 0.340233 0.916381 0.473832 0.053 Uiso 1 1 calc R U . . .
H52C H 0.415546 0.889565 0.533125 0.053 Uiso 1 1 calc R U . . .
N5A N 0.0881(4) 0.8283(2) 0.36546(19) 0.0814(11) Uiso 0.75 1 d . . P A 1
C53A C 0.0714(4) 0.8725(3) 0.3339(2) 0.0667(11) Uiso 0.75 1 d . . P A 1
C54A C 0.0585(11) 0.9211(6) 0.2896(5) 0.162(4) Uiso 0.75 1 d . . P A 1
H54A H 0.094861 0.901459 0.255235 0.243 Uiso 0.75 1 calc R U P A 1
H54B H 0.107291 0.963869 0.301442 0.243 Uiso 0.75 1 calc R U P A 1
H54C H -0.035976 0.932300 0.280643 0.243 Uiso 0.75 1 calc R U P A 1
N5B N 0.0760(12) 0.8478(7) 0.2072(5) 0.083(3) Uiso 0.25 1 d D . P B 2
C53B C 0.061(2) 0.8842(10) 0.2550(8) 0.107(6) Uiso 0.25 1 d D . P B 2
C54B C 0.0358(14) 0.9422(7) 0.3122(6) 0.063(3) Uiso 0.25 1 d D . P B 2
H54D H 0.089880 0.984429 0.308521 0.094 Uiso 0.25 1 calc R U P B 2
H54E H 0.062257 0.919073 0.349078 0.094 Uiso 0.25 1 calc R U P B 2
H54F H -0.058505 0.955169 0.310854 0.094 Uiso 0.25 1 calc R U 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
O1 H1A 0.8501 . ?
O1 H1B 0.8518 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8492 . ?
N1 H1 0.8800 . ?
N1 C1 1.372(3) . ?
N1 C18 1.361(3) . ?
N2 C17 1.334(3) . ?
N2 C25 1.400(3) . ?
N2 C26 1.478(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.434(3) . ?
C2 C19 1.434(3) . ?
C3 C4 1.371(3) . ?
C3 C7 1.522(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 C16 1.508(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.543(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(4) . ?
C9 C10 1.382(6) . ?
C9 C14 1.357(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 C13 1.382(5) . ?
C12 C15 1.509(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(4) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.562(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 C19 1.411(3) . ?
C19 C20 1.429(3) . ?
C20 C21 1.414(3) . ?
C20 C25 1.431(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N3 H3 0.8800 . ?
N3 C27 1.376(3) . ?
N3 C44 1.369(3) . ?
N4 C43 1.335(3) . ?
N4 C51 1.399(3) . ?
N4 C52 1.473(3) . ?
C27 C28 1.427(3) . ?
C27 C32 1.409(3) . ?
C28 C29 1.426(3) . ?
C28 C45 1.429(3) . ?
C29 C30 1.377(3) . ?
C29 C33 1.524(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.405(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 C42 1.509(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.569(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.508(3) . ?
C35 C36 1.395(3) . ?
C35 C40 1.395(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C38 C39 1.392(3) . ?
C38 C41 1.507(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.578(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.384(3) . ?
C44 C45 1.409(3) . ?
C45 C46 1.422(3) . ?
C46 C47 1.408(3) . ?
C46 C51 1.422(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.363(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.406(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5A C53A 1.121(6) . ?
C53A C54A 1.382(10) . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
N5B C53B 1.330(14) . ?
C53B C54B 1.762(16) . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?

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 104.4 . . ?
H2A O2 H2B 104.6 . . ?
C1 N1 H1 125.8 . . ?
C18 N1 H1 125.8 . . ?
C18 N1 C1 108.34(17) . . ?
C17 N2 C25 122.08(19) . . ?
C17 N2 C26 117.99(18) . . ?
C25 N2 C26 119.92(19) . . ?
N1 C1 C2 109.21(18) . . ?
N1 C1 C6 127.05(19) . . ?
C6 C1 C2 123.58(19) . . ?
C1 C2 C3 117.61(19) . . ?
C1 C2 C19 105.77(17) . . ?
C19 C2 C3 136.19(19) . . ?
C2 C3 C7 123.3(2) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 C7 117.6(2) . . ?
C3 C4 H4 118.6 . . ?
C3 C4 C5 122.7(2) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C16 122.5(2) . . ?
C5 C6 C1 114.92(19) . . ?
C5 C6 C16 121.5(2) . . ?
C3 C7 H7A 109.0 . . ?
C3 C7 H7B 109.0 . . ?
C3 C7 C8 112.7(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.5(3) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C10 C9 C8 123.0(4) . . ?
C14 C9 C8 118.8(4) . . ?
C14 C9 C10 117.1(3) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C15 121.3(4) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 C15 119.4(4) . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 121.8(4) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C12 C15 H15A 109.3 . . ?
C12 C15 H15B 109.3 . . ?
C12 C15 C16 111.8(2) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C6 C16 C15 113.58(19) . . ?
C6 C16 H16A 108.9 . . ?
C6 C16 H16B 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
N2 C17 H17 120.1 . . ?
N2 C17 C18 119.72(19) . . ?
C18 C17 H17 120.1 . . ?
N1 C18 C17 126.90(18) . . ?
N1 C18 C19 110.42(19) . . ?
C17 C18 C19 122.7(2) . . ?
C18 C19 C2 106.12(18) . . ?
C18 C19 C20 116.87(19) . . ?
C20 C19 C2 136.69(19) . . ?
C19 C20 C25 119.14(18) . . ?
C21 C20 C19 124.0(2) . . ?
C21 C20 C25 116.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(2) . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C20 119.25(19) . . ?
C24 C25 N2 120.1(2) . . ?
C24 C25 C20 120.66(19) . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N3 H3 126.0 . . ?
C44 N3 H3 126.0 . . ?
C44 N3 C27 108.01(16) . . ?
C43 N4 C51 121.91(17) . . ?
C43 N4 C52 117.86(17) . . ?
C51 N4 C52 120.20(18) . . ?
N3 C27 C28 109.54(16) . . ?
N3 C27 C32 126.78(18) . . ?
C32 C27 C28 123.34(18) . . ?
C27 C28 C45 105.66(16) . . ?
C29 C28 C27 118.22(17) . . ?
C29 C28 C45 135.02(17) . . ?
C28 C29 C33 122.91(17) . . ?
C30 C29 C28 115.85(18) . . ?
C30 C29 C33 118.23(17) . . ?
C29 C30 H30 118.6 . . ?
C29 C30 C31 122.76(19) . . ?
C31 C30 H30 118.6 . . ?
C30 C31 H31 119.1 . . ?
C32 C31 C30 121.82(19) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C42 121.79(19) . . ?
C31 C32 C27 114.60(18) . . ?
C31 C32 C42 122.31(19) . . ?
C29 C33 H33A 109.2 . . ?
C29 C33 H33B 109.2 . . ?
C29 C33 C34 112.00(16) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 C33 111.62(16) . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C36 C35 C34 120.15(19) . . ?
C36 C35 C40 117.5(2) . . ?
C40 C35 C34 120.84(19) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C39 117.8(2) . . ?
C37 C38 C41 119.6(2) . . ?
C39 C38 C41 121.3(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C38 C41 H41A 109.0 . . ?
C38 C41 H41B 109.0 . . ?
C38 C41 C42 113.06(18) . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C32 C42 C41 112.53(17) . . ?
C32 C42 H42A 109.1 . . ?
C32 C42 H42B 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
N4 C43 H43 120.2 . . ?
N4 C43 C44 119.52(18) . . ?
C44 C43 H43 120.2 . . ?
N3 C44 C43 127.62(18) . . ?
N3 C44 C45 109.99(17) . . ?
C43 C44 C45 122.38(18) . . ?
C44 C45 C28 106.66(16) . . ?
C44 C45 C46 117.32(17) . . ?
C46 C45 C28 135.91(17) . . ?
C45 C46 C51 118.68(17) . . ?
C47 C46 C45 123.88(17) . . ?
C47 C46 C51 117.34(17) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.39(19) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.16(19) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.57(19) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.05(19) . . ?
C51 C50 H50 120.0 . . ?
N4 C51 C46 119.59(17) . . ?
N4 C51 C50 120.25(18) . . ?
C50 C51 C46 120.15(18) . . ?
N4 C52 H52A 109.5 . . ?
N4 C52 H52B 109.5 . . ?
N4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5A C53A C54A 172.1(7) . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
N5B C53B C54B 172.3(18) . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?

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
N1 C1 C2 C3 169.74(17) . . . . ?
N1 C1 C2 C19 -3.9(2) . . . . ?
N1 C1 C6 C5 175.18(18) . . . . ?
N1 C1 C6 C16 -16.2(3) . . . . ?
N1 C18 C19 C2 -2.0(2) . . . . ?
N1 C18 C19 C20 172.58(16) . . . . ?
N2 C17 C18 N1 -175.98(18) . . . . ?
N2 C17 C18 C19 2.2(3) . . . . ?
C1 N1 C18 C17 177.92(19) . . . . ?
C1 N1 C18 C19 -0.5(2) . . . . ?
C1 C2 C3 C4 17.9(3) . . . . ?
C1 C2 C3 C7 -142.4(2) . . . . ?
C1 C2 C19 C18 3.5(2) . . . . ?
C1 C2 C19 C20 -169.4(2) . . . . ?
C1 C6 C16 C15 -83.4(3) . . . . ?
C2 C1 C6 C5 -10.1(3) . . . . ?
C2 C1 C6 C16 158.57(18) . . . . ?
C2 C3 C4 C5 -14.9(3) . . . . ?
C2 C3 C7 C8 61.8(3) . . . . ?
C2 C19 C20 C21 0.4(4) . . . . ?
C2 C19 C20 C25 177.6(2) . . . . ?
C3 C2 C19 C18 -168.4(2) . . . . ?
C3 C2 C19 C20 18.7(4) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C3 C7 C8 C9 24.4(5) . . . . ?
C4 C3 C7 C8 -98.2(3) . . . . ?
C4 C5 C6 C1 13.9(3) . . . . ?
C4 C5 C6 C16 -154.9(2) . . . . ?
C5 C6 C16 C15 84.5(3) . . . . ?
C6 C1 C2 C3 -5.8(3) . . . . ?
C6 C1 C2 C19 -179.46(17) . . . . ?
C7 C3 C4 C5 146.6(2) . . . . ?
C7 C8 C9 C10 66.1(4) . . . . ?
C7 C8 C9 C14 -102.0(4) . . . . ?
C8 C9 C10 C11 -154.7(3) . . . . ?
C8 C9 C14 C13 155.7(3) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C9 C14 C13 -13.1(4) . . . . ?
C10 C11 C12 C13 -13.5(4) . . . . ?
C10 C11 C12 C15 152.3(3) . . . . ?
C11 C12 C13 C14 14.2(4) . . . . ?
C11 C12 C15 C16 -83.7(4) . . . . ?
C12 C13 C14 C9 -0.8(4) . . . . ?
C12 C15 C16 C6 1.8(4) . . . . ?
C13 C12 C15 C16 81.9(4) . . . . ?
C14 C9 C10 C11 13.6(4) . . . . ?
C15 C12 C13 C14 -151.9(2) . . . . ?
C17 N2 C25 C20 -2.6(3) . . . . ?
C17 N2 C25 C24 175.97(19) . . . . ?
C17 C18 C19 C2 179.57(18) . . . . ?
C17 C18 C19 C20 -5.9(3) . . . . ?
C18 N1 C1 C2 2.8(2) . . . . ?
C18 N1 C1 C6 178.13(18) . . . . ?
C18 C19 C20 C21 -171.90(18) . . . . ?
C18 C19 C20 C25 5.2(3) . . . . ?
C19 C2 C3 C4 -170.9(2) . . . . ?
C19 C2 C3 C7 28.7(3) . . . . ?
C19 C20 C21 C22 -179.7(2) . . . . ?
C19 C20 C25 N2 -1.3(3) . . . . ?
C19 C20 C25 C24 -179.86(18) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C20 C25 N2 176.09(17) . . . . ?
C21 C20 C25 C24 -2.5(3) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 2.0(3) . . . . ?
C23 C24 C25 N2 -178.56(19) . . . . ?
C23 C24 C25 C20 0.0(3) . . . . ?
C25 N2 C17 C18 2.2(3) . . . . ?
C25 C20 C21 C22 3.1(3) . . . . ?
C26 N2 C17 C18 -178.86(18) . . . . ?
C26 N2 C25 C20 178.44(17) . . . . ?
C26 N2 C25 C24 -2.9(3) . . . . ?
N3 C27 C28 C29 166.80(16) . . . . ?
N3 C27 C28 C45 -2.98(19) . . . . ?
N3 C27 C32 C31 178.04(18) . . . . ?
N3 C27 C32 C42 -14.7(3) . . . . ?
N3 C44 C45 C28 -3.3(2) . . . . ?
N3 C44 C45 C46 173.42(15) . . . . ?
N4 C43 C44 N3 -179.70(17) . . . . ?
N4 C43 C44 C45 1.4(3) . . . . ?
C27 N3 C44 C43 -177.49(18) . . . . ?
C27 N3 C44 C45 1.5(2) . . . . ?
C27 C28 C29 C30 18.0(2) . . . . ?
C27 C28 C29 C33 -141.97(18) . . . . ?
C27 C28 C45 C44 3.76(19) . . . . ?
C27 C28 C45 C46 -172.1(2) . . . . ?
C27 C32 C42 C41 -78.5(3) . . . . ?
C28 C27 C32 C31 -9.4(3) . . . . ?
C28 C27 C32 C42 157.85(18) . . . . ?
C28 C29 C30 C31 -13.7(3) . . . . ?
C28 C29 C33 C34 52.0(2) . . . . ?
C28 C45 C46 C47 8.2(3) . . . . ?
C28 C45 C46 C51 -175.60(19) . . . . ?
C29 C28 C45 C44 -163.5(2) . . . . ?
C29 C28 C45 C46 20.7(4) . . . . ?
C29 C30 C31 C32 -3.2(3) . . . . ?
C29 C33 C34 C35 31.2(2) . . . . ?
C30 C29 C33 C34 -107.6(2) . . . . ?
C30 C31 C32 C27 14.5(3) . . . . ?
C30 C31 C32 C42 -152.71(19) . . . . ?
C31 C32 C42 C41 87.8(3) . . . . ?
C32 C27 C28 C29 -6.9(3) . . . . ?
C32 C27 C28 C45 -176.66(16) . . . . ?
C33 C29 C30 C31 147.30(19) . . . . ?
C33 C34 C35 C36 55.2(2) . . . . ?
C33 C34 C35 C40 -110.6(2) . . . . ?
C34 C35 C36 C37 -152.92(19) . . . . ?
C34 C35 C40 C39 153.17(19) . . . . ?
C35 C36 C37 C38 0.2(3) . . . . ?
C36 C35 C40 C39 -13.0(3) . . . . ?
C36 C37 C38 C39 -14.0(3) . . . . ?
C36 C37 C38 C41 153.0(2) . . . . ?
C37 C38 C39 C40 14.4(3) . . . . ?
C37 C38 C41 C42 -80.3(3) . . . . ?
C38 C39 C40 C35 -0.8(3) . . . . ?
C38 C41 C42 C32 3.3(3) . . . . ?
C39 C38 C41 C42 86.3(3) . . . . ?
C40 C35 C36 C37 13.4(3) . . . . ?
C41 C38 C39 C40 -152.5(2) . . . . ?
C43 N4 C51 C46 -1.7(3) . . . . ?
C43 N4 C51 C50 176.62(17) . . . . ?
C43 C44 C45 C28 175.71(17) . . . . ?
C43 C44 C45 C46 -7.5(3) . . . . ?
C44 N3 C27 C28 1.0(2) . . . . ?
C44 N3 C27 C32 174.39(17) . . . . ?
C44 C45 C46 C47 -167.32(17) . . . . ?
C44 C45 C46 C51 8.9(2) . . . . ?
C45 C28 C29 C30 -175.98(19) . . . . ?
C45 C28 C29 C33 24.0(3) . . . . ?
C45 C46 C47 C48 -178.38(18) . . . . ?
C45 C46 C51 N4 -4.6(3) . . . . ?
C45 C46 C51 C50 177.08(17) . . . . ?
C46 C47 C48 C49 -0.6(3) . . . . ?
C47 C46 C51 N4 171.84(16) . . . . ?
C47 C46 C51 C50 -6.5(3) . . . . ?
C47 C48 C49 C50 -3.3(3) . . . . ?
C48 C49 C50 C51 2.1(3) . . . . ?
C49 C50 C51 N4 -175.42(18) . . . . ?
C49 C50 C51 C46 2.9(3) . . . . ?
C51 N4 C43 C44 3.3(3) . . . . ?
C51 C46 C47 C48 5.4(3) . . . . ?
C52 N4 C43 C44 -178.85(17) . . . . ?
C52 N4 C51 C46 -179.46(16) . . . . ?
C52 N4 C51 C50 -1.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '80.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '15.5 cm'
_STOE_detector_size_y            '16.2 cm'
_STOE_evaluation_integration_A   18.0
_STOE_evaluation_integration_B   0.4
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.7
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 128.3
_STOE_evaluation_LANA_max_2theta_desired 125.0
_STOE_evaluation_LANA_mean_redundancy 5.1
_STOE_evaluation_LANA_number_refls_after_OR 54227
_STOE_evaluation_LANA_number_refls_outliers 3304
_STOE_evaluation_LANA_number_refls_total 57531
_STOE_evaluation_LANA_number_refls_unique 10646
_STOE_evaluation_LANA_number_refls_written 54227
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          12.2   25.6   39.0   52.4   65.8   79.2   92.6  106.0  119.4
#----------------------------------------------------------------------------
<Resolution>    5.38   2.84   1.93   1.50   1.23   1.06   0.93   0.84   0.78
N(total)         117    695   2569   8277  10280  10167  10991   9025   5410
<Redundancy>     1.8    2.4    3.9    7.7    7.2    5.7    5.5    4.3    3.0
Complet. [%%]    92.4   97.0   99.8  100.0  100.0   98.4   99.8   99.7   95.4
<I/sigma>      207.7  111.3   40.8   19.4   10.6    7.1    3.5    2.5    1.9
R(int)         0.012  0.010  0.016  0.022  0.033  0.045  0.085  0.108  0.133
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     XQR320SUVB
_STOE_measurement_max_exposure_per_frame '1.0 s'
_STOE_measurement_mean_exposure_per_frame '1.0 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '24 min'
_STOE_measurement_total_frame_number 1419
_STOE_measurement_total_run_number 17
_STOE_measurement_tube_power     '250 W'
