# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_271_auto-hy
_database_code_depnum_ccdc_archive 'CCDC 2314637'
loop_
_audit_author_name
_audit_author_address
'Man Cao'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        Cu14I14-CuTPyP
_chemical_formula_moiety         'C80 H48 Cu16 I14 N16'
_chemical_formula_sum            'C80 H48 Cu16 I14 N16'
_chemical_formula_weight         4026.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 1 2/m 1'
_space_group_name_Hall           '-I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.7545(2)
_cell_length_b                   16.6502(2)
_cell_length_c                   22.6488(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1210(10)
_cell_angle_gamma                90
_cell_volume                     5562.96(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14350
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      76.5120
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    34.058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark violet'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3692
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17610
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.295
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  22.00   0.50    0.05    --   45.40 -19.00  90.00   74
  2  ω     97.00 160.00   0.50    0.05    --  106.79  57.00 -30.00  126
  3  ω    103.00 128.00   0.50    0.05    --  106.79  91.00-147.00   50
  4  ω    -28.00  23.00   0.50    0.05    --   45.40 -19.00-180.00  102
  5  ω     36.00  61.00   0.50    0.05    --  106.79 -57.00  90.00   50
  6  ω     38.00  63.00   0.50    0.05    --  106.79 -57.00  30.00   50
  7  ω     38.00  63.00   0.50    0.05    --  106.79 -57.00 -30.00   50
  8  ω     37.00  63.00   0.50    0.05    --  106.79 -57.00-120.00   52
  9  ω     53.00  97.00   0.50    0.05    --  106.79 -77.00 120.00   88
 10  ω     34.00 103.00   0.50    0.05    --  106.79 -91.00  98.00  138
 11  ω     49.00  75.00   0.50    0.05    --   45.40 -91.00  98.00   52
 12  ω    -21.00  35.00   0.50    0.05    --   45.40 -91.00  98.00  112
 13  ω    -20.00  26.00   0.50    0.05    --  -45.40  91.00-147.00   92
 14  ω    -84.00 -24.00   0.50    0.05    --  -97.00  91.00-147.00  120
 15  ω   -122.00 -96.00   0.50    0.05    --  -97.00 -38.00-180.00   52
 16  ω   -169.00-143.00   0.50    0.05    --  -97.00 -38.00-180.00   52
 17  ω   -138.00-102.00   0.50    0.05    --  -97.00 -91.00  98.00   72
 18  ω   -170.00 -85.00   0.50    0.05    --  -97.00 -38.00 150.00  170
 19  ω   -165.00 -96.00   0.50    0.05    --  -97.00 -38.00 120.00  138
 20  ω    -46.00  27.00   0.50    0.05    --  -45.40  38.00 -30.00  146
 21  ω    -50.00 -25.00   0.50    0.05    --  -97.00  57.00  60.00   50
 22  ω    -67.00 -27.00   0.50    0.05    --  -97.00  57.00  30.00   80
 23  ω    -68.00 -24.00   0.50    0.05    --  -97.00  57.00 -60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0564725000
_diffrn_orient_matrix_UB_12      0.0766583000
_diffrn_orient_matrix_UB_13      0.0107877000
_diffrn_orient_matrix_UB_21      0.0775065000
_diffrn_orient_matrix_UB_22      -0.0357365000
_diffrn_orient_matrix_UB_23      -0.0362535000
_diffrn_orient_matrix_UB_31      -0.0414602000
_diffrn_orient_matrix_UB_32      0.0375168000
_diffrn_orient_matrix_UB_33      -0.0565141000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4712
_reflns_number_total             5082
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.579
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5082
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.081
_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)+(0.1399P)²+32.4309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1856
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(I1B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
2. Others
 Fixed Sof: I1A(0.46) Cu2(0.5) I1B(0.04)
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C5(H5), C18(H18), C4(H4), C14(H14), C13(H13), C16(H16),
 C15(H15), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.37404(5) 0.500000 0.88515(3) 0.0306(2) Uani 1 2 d S T P A 1
I5 I 0.29695(4) 0.86886(3) 0.72966(2) 0.0302(2) Uani 1 1 d . . . . .
I6 I 0.06659(5) 1.000000 0.80564(3) 0.0320(2) Uani 1 2 d S T P . .
I4 I 0.84310(5) 0.500000 0.39678(3) 0.0357(2) Uani 1 2 d S T P . .
I3 I 0.500000 0.68781(6) 1.000000 0.0443(3) Uani 1 2 d S T P A .
I1A I 0.66723(8) 0.500000 0.92295(6) 0.0394(3) Uani 0.92 2 d S T P A 1
Cu6 Cu 0.60024(11) 1.000000 0.60971(6) 0.0254(4) Uani 1 2 d S T P . .
Cu4 Cu 0.36713(13) 1.000000 0.77804(8) 0.0370(4) Uani 1 2 d S T P . .
Cu5 Cu 0.19630(13) 1.000000 0.72670(8) 0.0376(4) Uani 1 2 d S T P . .
Cu3 Cu 0.72233(12) 0.57847(9) 0.32858(7) 0.0511(4) Uani 1 1 d . . . . .
Cu1 Cu 0.52000(11) 0.58645(11) 0.90764(7) 0.0544(4) Uani 1 1 d . . . . .
N3 N 0.6124(5) 1.000000 0.5244(3) 0.0165(16) Uani 1 2 d S T P . .
N4 N 0.6098(4) 0.8834(4) 0.6104(2) 0.0173(11) Uani 1 1 d . . . . .
N5 N 0.5719(6) 1.000000 0.6936(4) 0.0200(17) Uani 1 2 d S T P . .
N1 N 0.5413(5) 0.6701(4) 0.8429(3) 0.0318(15) Uani 1 1 d . . . . .
C17 C 0.6170(5) 0.9347(4) 0.4875(3) 0.0194(14) Uani 1 1 d . . . . .
C12 C 0.6548(6) 0.7947(4) 0.4602(3) 0.0263(16) Uani 1 1 d . . . . .
C10 C 0.6351(5) 0.8349(4) 0.5650(3) 0.0228(15) Uani 1 1 d . . . . .
C6 C 0.5750(5) 0.8561(5) 0.7140(3) 0.0224(15) Uani 1 1 d . . . . .
N2 N 0.6926(6) 0.6749(4) 0.3797(3) 0.0354(16) Uani 1 1 d . . . . .
C20 C 0.5224(5) 0.9586(5) 0.7853(3) 0.0268(16) Uani 1 1 d . . . . .
H20 H 0.544086 0.929427 0.821527 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5553(5) 0.9339(5) 0.7281(3) 0.0213(14) Uani 1 1 d . . . . .
C7 C 0.6054(5) 0.8329(4) 0.6592(3) 0.0228(15) Uani 1 1 d . . . . .
C11 C 0.6333(5) 0.8572(4) 0.5062(3) 0.0212(14) Uani 1 1 d . . . . .
C8 C 0.6333(6) 0.7538(5) 0.6433(4) 0.0304(17) Uani 1 1 d . . . . .
H8 H 0.637796 0.708919 0.669080 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5627(6) 0.7907(5) 0.7591(3) 0.0289(17) Uani 1 1 d . . . . .
C9 C 0.6520(5) 0.7542(5) 0.5855(3) 0.0264(16) Uani 1 1 d . . . . .
H9 H 0.672292 0.710075 0.562693 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4835(6) 0.6784(5) 0.7983(4) 0.0329(18) Uani 1 1 d . . . . .
H5 H 0.433180 0.642933 0.795537 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6178(5) 0.9597(5) 0.4265(3) 0.0217(14) Uani 1 1 d . . . . .
H18 H 0.618313 0.925615 0.392899 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4929(6) 0.7364(5) 0.7557(4) 0.0330(18) Uani 1 1 d . . . . .
H4 H 0.450698 0.738794 0.723491 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6115(7) 0.6889(7) 0.3957(5) 0.056(3) Uani 1 1 d . . . . .
H14 H 0.564045 0.656529 0.379667 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5892(7) 0.7490(7) 0.4353(5) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.527604 0.757854 0.444803 0.069 Uiso 1 1 calc R U . . .
C16 C 0.7416(7) 0.7835(7) 0.4417(6) 0.056(3) Uani 1 1 d . . . . .
H16 H 0.789673 0.816844 0.455692 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7576(8) 0.7213(7) 0.4014(5) 0.057(3) Uani 1 1 d . . . . .
H15 H 0.818003 0.712224 0.389268 0.068 Uiso 1 1 calc R U . . .
C2 C 0.6224(8) 0.7835(8) 0.8066(5) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.671491 0.819939 0.811699 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6089(8) 0.7218(8) 0.8467(5) 0.059(3) Uani 1 1 d . . . . .
H1 H 0.650936 0.716427 0.878778 0.071 Uiso 1 1 calc R U . . .
Cu2 Cu 0.5790(3) 0.4533(2) 1.00977(15) 0.0625(9) Uani 0.5 1 d . . P . .
I1B I 0.6414(9) 0.500000 0.9408(6) 0.033(3) Uani 0.08 2 d S TU P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu5 2.7186(19) 7_566 ?
I2 Cu1 2.6319(17) 6_565 ?
I2 Cu1 2.6319(18) . ?
I2 Cu2 2.586(3) 2_657 ?
I2 Cu2 2.586(3) 5_667 ?
I5 Cu4 2.6450(12) . ?
I5 Cu5 2.6407(12) . ?
I5 Cu3 2.6641(16) 8_465 ?
I6 Cu5 2.644(2) . ?
I6 Cu3 2.6851(19) 8_465 ?
I6 Cu3 2.6851(19) 3_455 ?
I4 Cu4 2.7195(19) 3_544 ?
I4 Cu3 2.6757(18) 6_565 ?
I4 Cu3 2.6757(18) . ?
I3 Cu1 2.7085(19) 2_657 ?
I3 Cu1 2.7085(19) . ?
I3 Cu2 2.629(4) 6_565 ?
I3 Cu2 2.629(4) 5_667 ?
I1A Cu1 2.6231(19) . ?
I1A Cu1 2.623(2) 6_565 ?
I1A Cu2 2.504(4) . ?
I1A Cu2 2.504(4) 6_565 ?
Cu6 N3 1.943(7) . ?
Cu6 N4 1.946(6) 6_575 ?
Cu6 N4 1.946(6) . ?
Cu6 N5 1.953(8) . ?
Cu4 Cu5 2.755(3) . ?
Cu4 Cu3 2.771(2) 3_455 ?
Cu4 Cu3 2.771(2) 8_465 ?
Cu4 C20 2.395(8) . ?
Cu4 C20 2.395(8) 6_575 ?
Cu5 Cu3 2.673(2) 8_465 ?
Cu5 Cu3 2.673(2) 3_455 ?
Cu3 Cu3 2.613(3) 6_565 ?
Cu3 N2 2.032(7) . ?
Cu1 Cu1 2.879(4) 6_565 ?
Cu1 N1 2.051(7) . ?
Cu1 Cu2 2.485(4) 5_667 ?
Cu1 Cu2 2.543(4) 6_565 ?
Cu1 I1B 2.406(11) . ?
N3 C17 1.373(8) 6_575 ?
N3 C17 1.373(8) . ?
N4 C10 1.366(9) . ?
N4 C7 1.391(9) . ?
N5 C19 1.375(9) . ?
N5 C19 1.375(9) 6_575 ?
N1 C5 1.315(11) . ?
N1 C1 1.320(13) . ?
C17 C11 1.378(10) . ?
C17 C18 1.442(9) . ?
C12 C11 1.510(9) . ?
C12 C13 1.348(13) . ?
C12 C16 1.368(13) . ?
C10 C11 1.384(10) . ?
C10 C9 1.442(10) . ?
C6 C19 1.367(11) . ?
C6 C7 1.383(10) . ?
C6 C3 1.507(10) . ?
N2 C14 1.279(13) . ?
N2 C15 1.320(14) . ?
C20 C20 1.377(17) 6_575 ?
C20 H20 1.0000 . ?
C20 C19 1.452(10) . ?
C7 C8 1.427(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.343(11) . ?
C3 C4 1.372(12) . ?
C3 C2 1.382(13) . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.375(11) . ?
C18 C18 1.343(15) 6_575 ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.386(13) . ?
C13 H13 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.402(13) . ?
C15 H15 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.388(14) . ?
C1 H1 0.9500 . ?
Cu2 Cu2 1.556(8) 6_565 ?
Cu2 Cu2 2.830(8) 5_667 ?
Cu2 Cu2 2.363(7) 2_657 ?
Cu2 I1B 1.988(13) . ?

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
Cu1 I2 Cu5 118.45(5) . 7_566 ?
Cu1 I2 Cu5 118.45(5) 6_565 7_566 ?
Cu1 I2 Cu1 66.31(8) . 6_565 ?
Cu2 I2 Cu5 161.48(9) 2_657 7_566 ?
Cu2 I2 Cu5 161.48(9) 5_667 7_566 ?
Cu2 I2 Cu1 77.45(10) 5_667 6_565 ?
Cu2 I2 Cu1 77.45(10) 2_657 . ?
Cu2 I2 Cu1 56.88(9) 2_657 6_565 ?
Cu2 I2 Cu1 56.87(9) 5_667 . ?
Cu2 I2 Cu2 35.03(18) 5_667 2_657 ?
Cu4 I5 Cu3 62.92(5) . 8_465 ?
Cu5 I5 Cu4 62.83(5) . . ?
Cu5 I5 Cu3 60.51(5) . 8_465 ?
Cu5 I6 Cu3 60.20(5) . 8_465 ?
Cu5 I6 Cu3 60.20(5) . 3_455 ?
Cu3 I6 Cu3 58.23(7) 3_455 8_465 ?
Cu3 I4 Cu4 61.80(5) . 3_544 ?
Cu3 I4 Cu4 61.80(5) 6_565 3_544 ?
Cu3 I4 Cu3 58.45(7) 6_565 . ?
Cu1 I3 Cu1 102.91(7) . 2_657 ?
Cu2 I3 Cu1 55.47(8) 6_565 2_657 ?
Cu2 I3 Cu1 56.88(8) 6_565 . ?
Cu2 I3 Cu1 55.47(8) 5_667 . ?
Cu2 I3 Cu1 56.87(8) 5_667 2_657 ?
Cu2 I3 Cu2 53.41(17) 5_667 6_565 ?
Cu1 I1A Cu1 66.56(8) 6_565 . ?
Cu2 I1A Cu1 59.41(9) 6_565 . ?
Cu2 I1A Cu1 80.34(11) . . ?
Cu2 I1A Cu1 59.41(9) . 6_565 ?
Cu2 I1A Cu1 80.34(11) 6_565 6_565 ?
Cu2 I1A Cu2 36.22(19) . 6_565 ?
N3 Cu6 N4 90.02(16) . . ?
N3 Cu6 N4 90.03(16) . 6_575 ?
N3 Cu6 N5 172.9(4) . . ?
N4 Cu6 N4 171.7(3) 6_575 . ?
N4 Cu6 N5 90.49(16) 6_575 . ?
N4 Cu6 N5 90.49(16) . . ?
I5 Cu4 I5 111.28(7) . 6_575 ?
I5 Cu4 I4 110.61(5) 6_575 3_455 ?
I5 Cu4 I4 110.61(5) . 3_455 ?
I5 Cu4 Cu5 58.51(4) 6_575 . ?
I5 Cu4 Cu5 58.51(4) . . ?
I5 Cu4 Cu3 105.16(7) . 3_455 ?
I5 Cu4 Cu3 58.88(4) 6_575 3_455 ?
I5 Cu4 Cu3 105.16(7) 6_575 8_465 ?
I5 Cu4 Cu3 58.88(5) . 8_465 ?
I4 Cu4 Cu5 106.35(8) 3_455 . ?
I4 Cu4 Cu3 58.33(5) 3_455 8_465 ?
I4 Cu4 Cu3 58.33(5) 3_455 3_455 ?
Cu5 Cu4 Cu3 57.85(6) . 3_455 ?
Cu5 Cu4 Cu3 57.85(6) . 8_465 ?
Cu3 Cu4 Cu3 56.26(8) 8_465 3_455 ?
C20 Cu4 I5 129.2(2) . 6_575 ?
C20 Cu4 I5 129.2(2) 6_575 . ?
C20 Cu4 I5 99.1(2) 6_575 6_575 ?
C20 Cu4 I5 99.1(2) . . ?
C20 Cu4 I4 94.29(19) . 3_455 ?
C20 Cu4 I4 94.29(19) 6_575 3_455 ?
C20 Cu4 Cu5 153.5(2) 6_575 . ?
C20 Cu4 Cu5 153.5(2) . . ?
C20 Cu4 Cu3 125.5(2) . 8_465 ?
C20 Cu4 Cu3 148.4(2) . 3_455 ?
C20 Cu4 Cu3 148.4(2) 6_575 8_465 ?
C20 Cu4 Cu3 125.5(2) 6_575 3_455 ?
C20 Cu4 C20 33.4(4) . 6_575 ?
I2 Cu5 Cu4 136.27(8) 7_566 . ?
I5 Cu5 I2 103.17(5) . 7_566 ?
I5 Cu5 I2 103.17(5) 6_575 7_566 ?
I5 Cu5 I5 111.55(7) . 6_575 ?
I5 Cu5 I6 113.38(5) . . ?
I5 Cu5 I6 113.38(5) 6_575 . ?
I5 Cu5 Cu4 58.66(4) . . ?
I5 Cu5 Cu4 58.66(4) 6_575 . ?
I5 Cu5 Cu3 108.12(7) 6_575 8_465 ?
I5 Cu5 Cu3 60.18(5) 6_575 3_455 ?
I5 Cu5 Cu3 108.12(7) . 3_455 ?
I5 Cu5 Cu3 60.18(5) . 8_465 ?
I6 Cu5 I2 111.22(7) . 7_566 ?
I6 Cu5 Cu4 112.51(8) . . ?
I6 Cu5 Cu3 60.66(5) . 3_455 ?
I6 Cu5 Cu3 60.66(5) . 8_465 ?
Cu3 Cu5 I2 148.23(5) 8_465 7_566 ?
Cu3 Cu5 I2 148.23(5) 3_455 7_566 ?
Cu3 Cu5 Cu4 61.37(6) 3_455 . ?
Cu3 Cu5 Cu4 61.37(6) 8_465 . ?
Cu3 Cu5 Cu3 58.52(8) 3_455 8_465 ?
I5 Cu3 I6 111.32(6) 8_564 3_544 ?
I5 Cu3 I4 111.39(6) 8_564 . ?
I5 Cu3 Cu4 58.20(4) 8_564 3_544 ?
I5 Cu3 Cu5 59.31(4) 8_564 3_544 ?
I6 Cu3 Cu4 110.76(6) 3_544 3_544 ?
I4 Cu3 I6 115.58(6) . 3_544 ?
I4 Cu3 Cu4 59.88(5) . 3_544 ?
Cu5 Cu3 I6 59.15(5) 3_544 3_544 ?
Cu5 Cu3 I4 110.03(6) 3_544 . ?
Cu5 Cu3 Cu4 60.78(6) 3_544 3_544 ?
Cu3 Cu3 I5 109.22(3) 6_565 8_564 ?
Cu3 Cu3 I6 60.89(3) 6_565 3_544 ?
Cu3 Cu3 I4 60.77(3) 6_565 . ?
Cu3 Cu3 Cu4 61.87(4) 6_565 3_544 ?
Cu3 Cu3 Cu5 60.74(4) 6_565 3_544 ?
N2 Cu3 I5 108.5(2) . 8_564 ?
N2 Cu3 I6 107.5(2) . 3_544 ?
N2 Cu3 I4 101.9(2) . . ?
N2 Cu3 Cu4 141.7(2) . 3_544 ?
N2 Cu3 Cu5 148.1(2) . 3_544 ?
N2 Cu3 Cu3 142.2(2) . 6_565 ?
I2 Cu1 I3 112.90(6) . . ?
I2 Cu1 Cu1 56.85(4) . 6_565 ?
I3 Cu1 Cu1 128.55(4) . 6_565 ?
I1A Cu1 I2 113.45(7) . . ?
I1A Cu1 I3 110.02(6) . . ?
I1A Cu1 Cu1 56.72(4) . 6_565 ?
N1 Cu1 I2 111.6(2) . . ?
N1 Cu1 I3 98.6(2) . . ?
N1 Cu1 I1A 109.2(2) . . ?
N1 Cu1 Cu1 132.8(2) . 6_565 ?
N1 Cu1 Cu2 145.0(2) . 5_667 ?
N1 Cu1 Cu2 140.6(2) . 6_565 ?
N1 Cu1 I1B 120.4(4) . . ?
Cu2 Cu1 I2 60.63(9) 5_667 . ?
Cu2 Cu1 I2 107.33(11) 6_565 . ?
Cu2 Cu1 I3 60.00(10) 6_565 . ?
Cu2 Cu1 I3 60.65(10) 5_667 . ?
Cu2 Cu1 I1A 104.58(11) 5_667 . ?
Cu2 Cu1 I1A 57.96(9) 6_565 . ?
Cu2 Cu1 Cu1 74.93(10) 6_565 6_565 ?
Cu2 Cu1 Cu1 74.57(10) 5_667 6_565 ?
Cu2 Cu1 Cu2 56.06(16) 5_667 6_565 ?
I1B Cu1 I3 102.9(3) . . ?
I1B Cu1 Cu2 47.3(3) . 6_565 ?
C17 N3 Cu6 127.7(4) . . ?
C17 N3 Cu6 127.7(4) 6_575 . ?
C17 N3 C17 104.6(7) 6_575 . ?
C10 N4 Cu6 127.2(5) . . ?
C10 N4 C7 104.9(6) . . ?
C7 N4 Cu6 127.3(5) . . ?
C19 N5 Cu6 126.7(4) . . ?
C19 N5 Cu6 126.7(4) 6_575 . ?
C19 N5 C19 106.3(8) . 6_575 ?
C5 N1 Cu1 121.0(6) . . ?
C5 N1 C1 117.4(7) . . ?
C1 N1 Cu1 121.5(6) . . ?
N3 C17 C11 124.4(6) . . ?
N3 C17 C18 110.9(6) . . ?
C11 C17 C18 123.9(6) . . ?
C13 C12 C11 121.3(7) . . ?
C13 C12 C16 117.6(8) . . ?
C16 C12 C11 121.1(7) . . ?
N4 C10 C11 124.5(7) . . ?
N4 C10 C9 110.9(6) . . ?
C11 C10 C9 124.1(7) . . ?
C19 C6 C7 123.4(6) . . ?
C19 C6 C3 119.8(6) . . ?
C7 C6 C3 116.8(7) . . ?
C14 N2 Cu3 121.3(7) . . ?
C14 N2 C15 117.7(8) . . ?
C15 N2 Cu3 120.8(6) . . ?
Cu4 C20 H20 119.1 . . ?
C20 C20 Cu4 73.3(2) 6_575 . ?
C20 C20 H20 119.1 6_575 . ?
C20 C20 C19 106.5(4) 6_575 . ?
C19 C20 Cu4 110.8(5) . . ?
C19 C20 H20 119.1 . . ?
N5 C19 C20 110.3(7) . . ?
C6 C19 N5 125.7(7) . . ?
C6 C19 C20 123.6(7) . . ?
N4 C7 C8 109.9(6) . . ?
C6 C7 N4 124.3(7) . . ?
C6 C7 C8 125.8(7) . . ?
C17 C11 C12 118.2(6) . . ?
C17 C11 C10 123.2(6) . . ?
C10 C11 C12 118.6(7) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 C7 107.9(7) . . ?
C9 C8 H8 126.1 . . ?
C4 C3 C6 122.6(7) . . ?
C4 C3 C2 116.9(8) . . ?
C2 C3 C6 120.5(8) . . ?
C10 C9 H9 126.9 . . ?
C8 C9 C10 106.3(7) . . ?
C8 C9 H9 126.9 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C4 122.7(8) . . ?
C4 C5 H5 118.6 . . ?
C17 C18 H18 126.6 . . ?
C18 C18 C17 106.7(4) 6_575 . ?
C18 C18 H18 126.6 6_575 . ?
C3 C4 C5 120.6(8) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N2 C14 H14 118.3 . . ?
N2 C14 C13 123.4(9) . . ?
C13 C14 H14 118.3 . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C12 C16 H16 121.0 . . ?
C12 C16 C15 118.1(9) . . ?
C15 C16 H16 121.0 . . ?
N2 C15 C16 123.0(9) . . ?
N2 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C3 C2 H2 120.8 . . ?
C3 C2 C1 118.4(9) . . ?
C1 C2 H2 120.8 . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
I2 Cu2 I3 117.18(14) 5_667 5_667 ?
I2 Cu2 Cu2 100.58(18) 5_667 5_667 ?
I3 Cu2 Cu2 96.66(18) 5_667 5_667 ?
I1A Cu2 I2 119.68(14) . 5_667 ?
I1A Cu2 I3 116.62(13) . 5_667 ?
I1A Cu2 Cu1 62.63(9) . 6_565 ?
I1A Cu2 Cu2 98.37(18) . 5_667 ?
Cu1 Cu2 I2 62.50(9) 5_667 5_667 ?
Cu1 Cu2 I2 175.11(18) 6_565 5_667 ?
Cu1 Cu2 I3 63.88(10) 5_667 5_667 ?
Cu1 Cu2 I3 63.13(9) 6_565 5_667 ?
Cu1 Cu2 I1A 175.02(19) 5_667 . ?
Cu1 Cu2 Cu1 114.84(15) 5_667 6_565 ?
Cu1 Cu2 Cu2 74.62(14) 6_565 5_667 ?
Cu1 Cu2 Cu2 76.70(16) 5_667 5_667 ?
Cu2 Cu2 I2 72.48(9) 6_565 5_667 ?
Cu2 Cu2 I2 114.7(2) 2_657 5_667 ?
Cu2 Cu2 I3 153.29(9) 6_565 5_667 ?
Cu2 Cu2 I3 63.30(9) 2_657 5_667 ?
Cu2 Cu2 I1A 71.89(9) 6_565 . ?
Cu2 Cu2 I1A 112.27(19) 2_657 . ?
Cu2 Cu2 Cu1 105.07(10) 6_565 6_565 ?
Cu2 Cu2 Cu1 60.73(14) 2_657 6_565 ?
Cu2 Cu2 Cu1 63.21(15) 2_657 5_667 ?
Cu2 Cu2 Cu1 105.42(10) 6_565 5_667 ?
Cu2 Cu2 Cu2 56.63(15) 6_565 5_667 ?
Cu2 Cu2 Cu2 89.998(2) 6_565 2_657 ?
Cu2 Cu2 Cu2 33.37(15) 2_657 5_667 ?
Cu2 Cu2 I1B 66.96(19) 6_565 . ?
Cu1 I1B Cu1 73.5(4) 6_565 . ?
Cu2 I1B Cu1 97.2(6) . . ?
Cu2 I1B Cu1 97.2(6) 6_565 6_565 ?
Cu2 I1B Cu1 70.0(4) . 6_565 ?
Cu2 I1B Cu1 70.0(4) 6_565 . ?
Cu2 I1B Cu2 46.1(4) . 6_565 ?

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
Cu6 N3 C17 C11 -14.8(12) . . . . ?
Cu6 N3 C17 C18 174.9(6) . . . . ?
Cu6 N4 C10 C11 -19.6(11) . . . . ?
Cu6 N4 C10 C9 168.2(5) . . . . ?
Cu6 N4 C7 C6 14.0(10) . . . . ?
Cu6 N4 C7 C8 -168.4(5) . . . . ?
Cu6 N5 C19 C6 15.5(12) . . . . ?
Cu6 N5 C19 C20 -170.7(6) . . . . ?
Cu4 C20 C19 N5 76.0(7) . . . . ?
Cu4 C20 C19 C6 -110.0(7) . . . . ?
Cu3 N2 C14 C13 173.3(10) . . . . ?
Cu3 N2 C15 C16 -173.3(10) . . . . ?
Cu1 N1 C5 C4 176.7(7) . . . . ?
Cu1 N1 C1 C2 -174.8(11) . . . . ?
N3 C17 C11 C12 -168.0(7) . . . . ?
N3 C17 C11 C10 8.9(12) . . . . ?
N3 C17 C18 C18 2.7(7) . . . 6_575 ?
N4 C10 C11 C17 8.7(12) . . . . ?
N4 C10 C11 C12 -174.3(7) . . . . ?
N4 C10 C9 C8 2.3(9) . . . . ?
N4 C7 C8 C9 -1.8(9) . . . . ?
N1 C5 C4 C3 -2.3(14) . . . . ?
C17 N3 C17 C11 166.0(5) 6_575 . . . ?
C17 N3 C17 C18 -4.2(10) 6_575 . . . ?
C12 C16 C15 N2 2(2) . . . . ?
C10 N4 C7 C6 -174.5(7) . . . . ?
C10 N4 C7 C8 3.2(8) . . . . ?
C6 C7 C8 C9 175.7(8) . . . . ?
C6 C3 C4 C5 -178.9(8) . . . . ?
C6 C3 C2 C1 -179.4(11) . . . . ?
N2 C14 C13 C12 -2(2) . . . . ?
C20 C20 C19 N5 -2.0(6) 6_575 . . . ?
C20 C20 C19 C6 172.0(6) 6_575 . . . ?
C19 N5 C19 C6 -170.7(5) 6_575 . . . ?
C19 N5 C19 C20 3.2(10) 6_575 . . . ?
C19 C6 C7 N4 -7.7(12) . . . . ?
C19 C6 C7 C8 175.1(8) . . . . ?
C19 C6 C3 C4 106.5(9) . . . . ?
C19 C6 C3 C2 -73.0(12) . . . . ?
C7 N4 C10 C11 168.9(7) . . . . ?
C7 N4 C10 C9 -3.3(8) . . . . ?
C7 C6 C19 N5 -7.6(12) . . . . ?
C7 C6 C19 C20 179.3(7) . . . . ?
C7 C6 C3 C4 -72.9(10) . . . . ?
C7 C6 C3 C2 107.6(11) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C11 C17 C18 C18 -167.6(6) . . . 6_575 ?
C11 C12 C13 C14 -176.3(11) . . . . ?
C11 C12 C16 C15 176.4(10) . . . . ?
C11 C10 C9 C8 -170.0(8) . . . . ?
C3 C6 C19 N5 173.0(7) . . . . ?
C3 C6 C19 C20 0.0(11) . . . . ?
C3 C6 C7 N4 171.7(7) . . . . ?
C3 C6 C7 C8 -5.5(12) . . . . ?
C3 C2 C1 N1 -1(2) . . . . ?
C9 C10 C11 C17 180.0(7) . . . . ?
C9 C10 C11 C12 -3.1(12) . . . . ?
C5 N1 C1 C2 -0.2(19) . . . . ?
C18 C17 C11 C12 0.9(11) . . . . ?
C18 C17 C11 C10 177.9(7) . . . . ?
C4 C3 C2 C1 1.1(18) . . . . ?
C14 N2 C15 C16 1.3(18) . . . . ?
C13 C12 C11 C17 -92.7(11) . . . . ?
C13 C12 C11 C10 90.2(11) . . . . ?
C13 C12 C16 C15 -4.7(18) . . . . ?
C16 C12 C11 C17 86.2(11) . . . . ?
C16 C12 C11 C10 -90.9(11) . . . . ?
C16 C12 C13 C14 4.8(18) . . . . ?
C15 N2 C14 C13 -1.3(19) . . . . ?
C2 C3 C4 C5 0.6(14) . . . . ?
C1 N1 C5 C4 2.1(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.029 0.000 0.000 708.0 114.8 ?
2 -0.935 0.500 0.500 708.0 114.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.405
_oxdiff_exptl_absorpt_empirical_full_min 0.366
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_1573_auto
_database_code_depnum_ccdc_archive 'CCDC 2314638'
loop_
_audit_author_name
_audit_author_address
'Man Cao'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-12-15 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;
_audit_creation_date             2023-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        Cu-CuTPyP
_chemical_formula_moiety         'C44 H24 Cu2 F6 N8 O4'
_chemical_formula_sum            'C44 H24 Cu2 F6 N8 O4'
_chemical_formula_weight         969.79
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           10
_space_group_name_H-M_alt        'P 1 2/m 1'
_space_group_name_Hall           '-P 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'

_cell_length_a                   9.3379(5)
_cell_length_b                   13.8422(6)
_cell_length_c                   11.4183(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.446(4)
_cell_angle_gamma                90
_cell_volume                     1463.45(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      78.1570
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light violet'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9707
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.322
_diffrn_reflns_theta_min         3.193
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00 106.00   0.50    0.13    --  107.75 -96.00  94.00  100
  2  ω    -25.00  39.00   0.50    0.05    --   44.95 -96.00  94.00  128
  3  ω    -64.00 -34.00   0.50    0.13    --  -97.00  57.00 150.00   60
  4  ω    -67.00 -29.00   0.50    0.13    --  -97.00  57.00 120.00   76
  5  ω    -67.00 -28.00   0.50    0.13    --  -97.00  57.00  90.00   78
  6  ω   -105.00 -27.00   0.50    0.13    --  -97.00  77.00  30.00  156
  7  ω    -68.00 -38.00   0.50    0.13    --  -97.00  57.00  30.00   60
  8  ω    -63.00 -26.00   0.50    0.13    --  -97.00  57.00 -30.00   74
  9  ω    -56.00 -25.00   0.50    0.13    --  -97.00  57.00 -60.00   62
 10  ω    -56.00 -25.00   0.50    0.13    --  -97.00  57.00-180.00   62
 11  ω   -168.00-143.00   0.50    0.13    --  -97.00 -99.00  30.00   50
 12  ω   -128.00-103.00   0.50    0.13    --  -97.00 -99.00  30.00   50
 13  ω   -164.00-102.00   0.50    0.13    --  -97.00 -99.00  60.00  124
 14  ω   -158.00-102.00   0.50    0.13    --  -97.00 -96.00  94.00  112
 15  ω    -96.00 -49.00   0.50    0.13    --  -97.00  96.00-156.00   94
 16  ω    -64.00  12.00   0.50    0.05    --  -44.95  96.00-156.00  152
 17  ω    -27.00  20.00   0.50    0.05    --   44.95 -19.00  90.00   94
 18  ω    -19.00  12.00   0.50    0.05    --   44.95 -19.00  30.00   62
 19  ω    -28.00  10.00   0.50    0.05    --   44.95 -19.00   0.00   76
 20  ω    105.00 130.00   0.50    0.13    --  107.75  96.00-156.00   50
 21  ω     35.00  60.00   0.50    0.13    --  107.75 -57.00-120.00   50
 22  ω     35.00  60.00   0.50    0.13    --  107.75 -57.00 -60.00   50
 23  ω     36.00  61.00   0.50    0.13    --  107.75 -57.00   0.00   50
 24  ω     61.00  97.00   0.50    0.13    --  107.75 -77.00  90.00   72
 25  ω     37.00  62.00   0.50    0.13    --  107.75 -57.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0960328000
_diffrn_orient_matrix_UB_12      -0.0892740000
_diffrn_orient_matrix_UB_13      -0.0108425000
_diffrn_orient_matrix_UB_21      0.1294587000
_diffrn_orient_matrix_UB_22      0.0535346000
_diffrn_orient_matrix_UB_23      0.0682423000
_diffrn_orient_matrix_UB_31      -0.0416530000
_diffrn_orient_matrix_UB_32      -0.0393903000
_diffrn_orient_matrix_UB_33      0.1170990000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2583
_reflns_number_total             2983
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2983
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1308P)²+4.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2448
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F1) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(F2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: C7A(0.5) H7A(0.5) C6A(0.5) H6A(0.5) C4A(0.5) H4A(0.5) C3A(0.5)
 H3A(0.5) C7B(0.5) H7B(0.5) C6B(0.5) H6B(0.5) C3B(0.5) H3B(0.5) C4B(0.5)
 H4B(0.5) O2(0.5) C1(0.5) C2(0.5) F1(0.5) F2(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C7A(H7A), C6A(H6A), C4A(H4A), C3A(H3A), C10(H10), C12(H12), C7B(H7B),
 C6B(H6B), C3B(H3B), C4B(H4B)
3.b Fitted hexagon refined as free rotating group:
 N1(C7A,C6A,C5,C4A,C3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.500000 0.500000 0.0310(4) Uani 1 4 d S T P A .
Cu2 Cu 1.000000 1.000000 1.000000 0.0354(4) Uani 1 4 d S T P . .
O1 O 0.3133(5) 0.500000 0.6262(4) 0.0414(10) Uani 1 2 d S T P . .
N1 N 0.6070(3) 0.60460(17) 0.6026(2) 0.0321(7) Uani 1 1 d G . . . .
C7A C 0.7040(5) 0.6653(3) 0.5561(2) 0.0365(18) Uani 0.5 1 d G . P A 2
H7A H 0.721166 0.657858 0.476385 0.044 Uiso 0.5 1 calc R U P A 2
C6A C 0.7759(4) 0.7367(3) 0.6263(3) 0.045(2) Uani 0.5 1 d G . P A 2
H6A H 0.842246 0.778176 0.594490 0.054 Uiso 0.5 1 calc R U P A 2
C5 C 0.7508(4) 0.74754(19) 0.7429(3) 0.0362(10) Uani 1 1 d G . . A .
C4A C 0.6538(5) 0.6869(3) 0.7894(2) 0.045(2) Uani 0.5 1 d G . P A 2
H4A H 0.636648 0.694287 0.869105 0.054 Uiso 0.5 1 calc R U P A 2
C3A C 0.5819(4) 0.6154(3) 0.7192(3) 0.0370(18) Uani 0.5 1 d G . P A 2
H3A H 0.515566 0.573967 0.751001 0.044 Uiso 0.5 1 calc R U P A 2
N3 N 0.8583(6) 1.000000 0.8512(4) 0.0396(12) Uani 1 2 d S TU P . .
N2 N 1.000000 0.8550(3) 1.000000 0.0384(12) Uani 1 2 d S T P . .
C9 C 0.9233(5) 0.7944(3) 0.9187(4) 0.0377(10) Uani 1 1 d . . . . .
C11 C 0.7998(6) 0.9200(3) 0.7893(4) 0.0456(12) Uani 1 1 d . . . . .
C10 C 0.9519(5) 0.6962(3) 0.9502(4) 0.0433(11) Uani 1 1 d . . . . .
H10 H 0.911337 0.641019 0.909030 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7052(7) 0.9515(3) 0.6875(5) 0.0625(17) Uani 1 1 d . . . . .
H12 H 0.652076 0.910984 0.630263 0.075 Uiso 1 1 calc R U . . .
C8 C 0.8276(5) 0.8239(3) 0.8205(3) 0.0371(10) Uani 1 1 d . . . . .
C7B C 0.7503(9) 0.6103(6) 0.6164(7) 0.0370(19) Uani 0.5 1 d . . P A 1
H7B H 0.802425 0.563971 0.577405 0.044 Uiso 0.5 1 calc R U P A 1
C6B C 0.8280(9) 0.6805(6) 0.6848(7) 0.0339(17) Uani 0.5 1 d . . P A 1
H6B H 0.930459 0.682708 0.691744 0.041 Uiso 0.5 1 calc R U P A 1
C3B C 0.5334(9) 0.6700(6) 0.6573(8) 0.0373(18) Uani 0.5 1 d . . P A 1
H3B H 0.430911 0.667412 0.647050 0.045 Uiso 0.5 1 calc R U P A 1
C4B C 0.6028(9) 0.7417(5) 0.7287(7) 0.0351(17) Uani 0.5 1 d . . P A 1
H4B H 0.548031 0.786451 0.767594 0.042 Uiso 0.5 1 calc R U P A 1
O2 O 0.1646(11) 0.3805(6) 0.6788(10) 0.071(2) Uani 0.5 1 d . U P . .
C1 C 0.2127(10) 0.4687(6) 0.6662(8) 0.0384(19) Uani 0.5 1 d . . P . .
C2 C 0.1255(17) 0.4611(10) 0.7265(16) 0.083(4) Uani 0.5 1 d . . P . .
F3 F 0.0207(11) 0.500000 0.7817(10) 0.148(3) Uani 1 2 d S TU P . .
F1 F 0.1854(19) 0.3845(12) 0.7701(17) 0.161(5) Uani 0.5 1 d . U P . .
F2 F 0.036(3) 0.4164(18) 0.658(2) 0.230(9) Uani 0.5 1 d . U P . .


_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
Cu1 O1 2.401(5) . ?
Cu1 O1 2.401(5) 3_666 ?
Cu1 N1 2.040(2) 3_666 ?
Cu1 N1 2.040(2) 4_565 ?
Cu1 N1 2.040(2) . ?
Cu1 N1 2.040(2) 2_656 ?
Cu2 N3 2.013(4) . ?
Cu2 N3 2.013(4) 3_777 ?
Cu2 N2 2.007(4) 3_777 ?
Cu2 N2 2.007(4) . ?
O1 C1 1.179(10) . ?
O1 C1 1.179(10) 4_565 ?
N1 C7A 1.3900 . ?
N1 C3A 1.3900 . ?
N1 C7B 1.330(9) . ?
N1 C3B 1.339(9) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C6A C5 1.3900 . ?
C5 C4A 1.3900 . ?
C5 C8 1.500(4) . ?
C5 C6B 1.395(9) . ?
C5 C4B 1.373(9) . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
N3 C11 1.388(5) 4_575 ?
N3 C11 1.388(5) . ?
N2 C9 1.381(5) 2_757 ?
N2 C9 1.381(5) . ?
C9 C10 1.423(5) . ?
C9 C8 1.400(5) . ?
C11 C12 1.434(6) . ?
C11 C8 1.393(5) . ?
C10 C10 1.355(8) 2_757 ?
C10 H10 0.9500 . ?
C12 C12 1.344(9) 4_575 ?
C12 H12 0.9500 . ?
C7B H7B 0.9500 . ?
C7B C6B 1.391(10) . ?
C6B H6B 0.9500 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(11) . ?
C4B H4B 0.9500 . ?
O2 C1 1.316(12) . ?
O2 C2 1.314(16) . ?
O2 F1 1.037(18) . ?
O2 F2 1.30(3) . ?
C1 C1 0.866(16) 4_565 ?
C1 C2 1.492(17) 4_565 ?
C1 C2 1.138(17) . ?
C1 F1 1.706(18) . ?
C1 F2 1.80(3) . ?
C2 C2 1.08(3) 4_565 ?
C2 F3 1.343(16) . ?
C2 F1 1.271(19) . ?
C2 F2 1.24(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.0 3_666 . ?
N1 Cu1 O1 90.27(12) 2_656 . ?
N1 Cu1 O1 89.73(12) 3_666 3_666 ?
N1 Cu1 O1 89.73(12) 4_565 . ?
N1 Cu1 O1 90.28(12) . 3_666 ?
N1 Cu1 O1 89.73(12) . . ?
N1 Cu1 O1 90.27(12) 4_565 3_666 ?
N1 Cu1 O1 90.27(12) 3_666 . ?
N1 Cu1 O1 89.73(12) 2_656 3_666 ?
N1 Cu1 N1 180.00(15) . 3_666 ?
N1 Cu1 N1 89.59(15) . 2_656 ?
N1 Cu1 N1 90.41(15) 3_666 2_656 ?
N1 Cu1 N1 180.0 4_565 2_656 ?
N1 Cu1 N1 89.59(15) 3_666 4_565 ?
N1 Cu1 N1 90.41(15) . 4_565 ?
N3 Cu2 N3 180.0 3_777 . ?
N2 Cu2 N3 90.0 . 3_777 ?
N2 Cu2 N3 90.000(2) . . ?
N2 Cu2 N3 90.000(2) 3_777 3_777 ?
N2 Cu2 N3 90.0 3_777 . ?
N2 Cu2 N2 180.0 3_777 . ?
C1 O1 Cu1 155.4(4) . . ?
C1 O1 Cu1 155.4(4) 4_565 . ?
C1 O1 C1 43.1(8) . 4_565 ?
C7A N1 Cu1 120.28(16) . . ?
C7A N1 C3A 120.0 . . ?
C3A N1 Cu1 119.72(16) . . ?
C7B N1 Cu1 121.4(4) . . ?
C7B N1 C3B 118.3(5) . . ?
C3B N1 Cu1 120.4(4) . . ?
N1 C7A H7A 120.0 . . ?
C6A C7A N1 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C7A C6A C5 120.0 . . ?
C5 C6A H6A 120.0 . . ?
C6A C5 C8 121.0(3) . . ?
C4A C5 C6A 120.0 . . ?
C4A C5 C8 119.0(3) . . ?
C6B C5 C8 120.8(4) . . ?
C4B C5 C8 120.6(4) . . ?
C4B C5 C6B 118.6(5) . . ?
C5 C4A H4A 120.0 . . ?
C3A C4A C5 120.0 . . ?
C3A C4A H4A 120.0 . . ?
N1 C3A H3A 120.0 . . ?
C4A C3A N1 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C11 N3 Cu2 127.1(2) 4_575 . ?
C11 N3 Cu2 127.1(2) . . ?
C11 N3 C11 105.9(4) 4_575 . ?
C9 N2 Cu2 127.4(2) 2_757 . ?
C9 N2 Cu2 127.4(2) . . ?
C9 N2 C9 105.2(4) 2_757 . ?
N2 C9 C10 110.2(3) . . ?
N2 C9 C8 125.7(4) . . ?
C8 C9 C10 124.1(4) . . ?
N3 C11 C12 109.3(3) . . ?
N3 C11 C8 125.7(3) . . ?
C8 C11 C12 125.0(4) . . ?
C9 C10 H10 126.4 . . ?
C10 C10 C9 107.1(2) 2_757 . ?
C10 C10 H10 126.4 2_757 . ?
C11 C12 H12 126.1 . . ?
C12 C12 C11 107.7(2) 4_575 . ?
C12 C12 H12 126.1 4_575 . ?
C9 C8 C5 118.3(3) . . ?
C11 C8 C5 117.5(3) . . ?
C11 C8 C9 124.1(3) . . ?
N1 C7B H7B 118.2 . . ?
N1 C7B C6B 123.5(7) . . ?
C6B C7B H7B 118.2 . . ?
C5 C6B H6B 121.1 . . ?
C7B C6B C5 117.9(7) . . ?
C7B C6B H6B 121.1 . . ?
N1 C3B H3B 119.1 . . ?
N1 C3B C4B 121.9(7) . . ?
C4B C3B H3B 119.1 . . ?
C5 C4B C3B 119.8(7) . . ?
C5 C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C2 O2 C1 51.3(8) . . ?
F1 O2 C1 92.2(12) . . ?
F1 O2 C2 64.2(12) . . ?
F1 O2 F2 102.2(17) . . ?
F2 O2 C1 86.9(13) . . ?
F2 O2 C2 56.5(12) . . ?
O1 C1 O2 133.2(9) . . ?
O1 C1 C2 116.7(8) . 4_565 ?
O1 C1 F1 136.0(9) . . ?
O1 C1 F2 154.4(11) . . ?
O2 C1 C2 109.8(9) . 4_565 ?
O2 C1 F1 37.4(7) . . ?
O2 C1 F2 46.1(9) . . ?
C1 C1 O1 68.4(4) 4_565 . ?
C1 C1 O2 158.2(6) 4_565 . ?
C1 C1 C2 95.3(8) 4_565 . ?
C1 C1 C2 49.4(6) 4_565 4_565 ?
C1 C1 F1 133.1(7) 4_565 . ?
C1 C1 F2 113.7(9) 4_565 . ?
C2 C1 O1 159.7(12) . . ?
C2 C1 O2 64.3(9) . . ?
C2 C1 C2 45.9(12) . 4_565 ?
C2 C1 F1 48.1(9) . . ?
C2 C1 F1 89.1(10) 4_565 . ?
C2 C1 F2 42.9(12) . . ?
C2 C1 F2 74.5(10) 4_565 . ?
F1 C1 F2 62.7(10) . . ?
O2 C2 C1 99.4(11) . 4_565 ?
O2 C2 F3 142.5(15) . . ?
C1 C2 O2 64.4(9) . . ?
C1 C2 C1 35.3(8) . 4_565 ?
C1 C2 F3 150.4(14) . . ?
C1 C2 F1 90.0(12) . . ?
C1 C2 F2 98.3(19) . . ?
C2 C2 O2 148.1(9) 4_565 . ?
C2 C2 C1 84.7(8) 4_565 . ?
C2 C2 C1 49.4(6) 4_565 4_565 ?
C2 C2 F3 66.4(7) 4_565 . ?
C2 C2 F1 146.6(13) 4_565 . ?
C2 C2 F2 120.0(14) 4_565 . ?
F3 C2 C1 115.5(10) . 4_565 ?
F1 C2 O2 47.2(9) . . ?
F1 C2 C1 119.0(13) . 4_565 ?
F1 C2 F3 117.5(16) . . ?
F2 C2 O2 61.0(15) . . ?
F2 C2 C1 113.6(18) . 4_565 ?
F2 C2 F3 91.2(17) . . ?
F2 C2 F1 93.4(18) . . ?
C2 F3 C2 47.3(13) . 4_565 ?
O2 F1 C1 50.4(9) . . ?
O2 F1 C2 68.6(14) . . ?
C2 F1 C1 41.8(9) . . ?
O2 F2 C1 47.0(10) . . ?
C2 F2 O2 62.4(14) . . ?
C2 F2 C1 38.8(11) . . ?

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
Cu1 O1 C1 O2 26(2) . . . . ?
Cu1 O1 C1 C1 -149.8(13) . . . 4_565 ?
Cu1 O1 C1 C2 171(3) . . . . ?
Cu1 O1 C1 C2 -160.5(11) . . . 4_565 ?
Cu1 O1 C1 F1 79.7(19) . . . . ?
Cu1 O1 C1 F2 -50(3) . . . . ?
Cu1 N1 C7A C6A 179.64(19) . . . . ?
Cu1 N1 C3A C4A -179.64(18) . . . . ?
Cu1 N1 C7B C6B 179.7(6) . . . . ?
Cu1 N1 C3B C4B 179.4(6) . . . . ?
Cu2 N3 C11 C12 -179.2(5) . . . . ?
Cu2 N3 C11 C8 0.9(9) . . . . ?
Cu2 N2 C9 C10 -179.7(3) . . . . ?
Cu2 N2 C9 C8 -1.2(6) . . . . ?
O1 C1 C2 O2 -152(3) . . . . ?
O1 C1 C2 C1 36(3) . . . 4_565 ?
O1 C1 C2 C2 36(3) . . . 4_565 ?
O1 C1 C2 F3 48(6) . . . . ?
O1 C1 C2 F1 -111(3) . . . . ?
O1 C1 C2 F2 155(3) . . . . ?
O1 C1 F1 O2 -105.5(16) . . . . ?
O1 C1 F1 C2 152.2(18) . . . . ?
O1 C1 F2 O2 101(2) . . . . ?
O1 C1 F2 C2 -160(2) . . . . ?
N1 C7A C6A C5 0.0 . . . . ?
N1 C7B C6B C5 0.8(12) . . . . ?
N1 C3B C4B C5 1.1(12) . . . . ?
C7A N1 C3A C4A 0.0 . . . . ?
C7A C6A C5 C4A 0.0 . . . . ?
C7A C6A C5 C8 179.7(3) . . . . ?
C6A C5 C4A C3A 0.0 . . . . ?
C6A C5 C8 C9 -115.3(4) . . . . ?
C6A C5 C8 C11 64.2(6) . . . . ?
C5 C4A C3A N1 0.0 . . . . ?
C4A C5 C8 C9 64.4(5) . . . . ?
C4A C5 C8 C11 -116.1(5) . . . . ?
C3A N1 C7A C6A 0.0 . . . . ?
N3 C11 C12 C12 -0.3(5) . . . 4_575 ?
N3 C11 C8 C5 178.7(5) . . . . ?
N3 C11 C8 C9 -1.8(9) . . . . ?
N2 C9 C10 C10 -0.9(8) . . . 2_757 ?
N2 C9 C8 C5 -178.6(4) . . . . ?
N2 C9 C8 C11 2.0(8) . . . . ?
C9 N2 C9 C10 0.3(3) 2_757 . . . ?
C9 N2 C9 C8 178.8(6) 2_757 . . . ?
C11 N3 C11 C12 0.6(9) 4_575 . . . ?
C11 N3 C11 C8 -179.3(3) 4_575 . . . ?
C10 C9 C8 C5 -0.3(8) . . . . ?
C10 C9 C8 C11 -179.8(5) . . . . ?
C12 C11 C8 C5 -1.2(9) . . . . ?
C12 C11 C8 C9 178.3(6) . . . . ?
C8 C5 C4A C3A -179.7(3) . . . . ?
C8 C5 C6B C7B 178.6(6) . . . . ?
C8 C5 C4B C3B -179.5(6) . . . . ?
C8 C9 C10 C10 -179.4(5) . . . 2_757 ?
C8 C11 C12 C12 179.6(5) . . . 4_575 ?
C7B N1 C3B C4B -1.1(11) . . . . ?
C6B C5 C8 C9 -60.6(7) . . . . ?
C6B C5 C8 C11 118.9(6) . . . . ?
C6B C5 C4B C3B -0.2(10) . . . . ?
C3B N1 C7B C6B 0.1(11) . . . . ?
C4B C5 C8 C9 118.7(6) . . . . ?
C4B C5 C8 C11 -61.8(7) . . . . ?
C4B C5 C6B C7B -0.7(10) . . . . ?
O2 C1 C2 C1 -171.9(7) . . . 4_565 ?
O2 C1 C2 C2 -171.9(7) . . . 4_565 ?
O2 C1 C2 F3 -160(4) . . . . ?
O2 C1 C2 F1 41.2(11) . . . . ?
O2 C1 C2 F2 -52.2(15) . . . . ?
O2 C1 F1 C2 -102.4(19) . . . . ?
O2 C1 F2 C2 98.7(18) . . . . ?
O2 C2 F3 C2 -162(2) . . . 4_565 ?
O2 C2 F1 C1 53.9(13) . . . . ?
O2 C2 F2 C1 -54.6(12) . . . . ?
C1 O1 C1 O2 176.2(10) 4_565 . . . ?
C1 O1 C1 C2 -39(4) 4_565 . . . ?
C1 O1 C1 C2 -10.7(11) 4_565 . . 4_565 ?
C1 O1 C1 F1 -130.4(12) 4_565 . . . ?
C1 O1 C1 F2 100(2) 4_565 . . . ?
C1 O2 C2 C1 4.8(4) . . . 4_565 ?
C1 O2 C2 C2 15.5(13) . . . 4_565 ?
C1 O2 C2 F3 164(3) . . . . ?
C1 O2 C2 F1 -116.3(15) . . . . ?
C1 O2 C2 F2 116.6(18) . . . . ?
C1 O2 F1 C2 44.4(10) . . . . ?
C1 O2 F2 C2 -44.3(12) . . . . ?
C1 C1 C2 O2 171.9(7) 4_565 . . . ?
C1 C1 C2 C2 0.002(6) 4_565 . . 4_565 ?
C1 C1 C2 F3 12(4) 4_565 . . . ?
C1 C1 C2 F1 -147.0(12) 4_565 . . . ?
C1 C1 C2 F2 119.6(15) 4_565 . . . ?
C1 C1 F1 O2 150.4(10) 4_565 . . . ?
C1 C1 F1 C2 48.0(17) 4_565 . . . ?
C1 C1 F2 O2 -169.7(9) 4_565 . . . ?
C1 C1 F2 C2 -71.0(16) 4_565 . . . ?
C1 C2 F3 C2 -5.5(17) 4_565 . . 4_565 ?
C1 C2 F3 C2 -13(4) . . . 4_565 ?
C1 C2 F1 O2 -53.9(13) . . . . ?
C1 C2 F1 O2 -75.1(18) 4_565 . . . ?
C1 C2 F1 C1 -21.1(8) 4_565 . . . ?
C1 C2 F2 O2 54.6(12) . . . . ?
C1 C2 F2 O2 87.9(14) 4_565 . . . ?
C1 C2 F2 C1 33.3(10) 4_565 . . . ?
C2 O2 C1 O1 167.2(17) . . . . ?
C2 O2 C1 C1 -22.3(19) . . . 4_565 ?
C2 O2 C1 C2 -6.2(5) . . . 4_565 ?
C2 O2 C1 F1 53.8(15) . . . . ?
C2 O2 C1 F2 -48.3(15) . . . . ?
C2 O2 F1 C1 -44.4(10) . . . . ?
C2 O2 F2 C1 44.3(12) . . . . ?
C2 C1 C2 O2 171.9(7) 4_565 . . . ?
C2 C1 C2 C1 -0.002(12) 4_565 . . 4_565 ?
C2 C1 C2 F3 12(4) 4_565 . . . ?
C2 C1 C2 F1 -147.0(12) 4_565 . . . ?
C2 C1 C2 F2 119.6(15) 4_565 . . . ?
C2 C1 F1 O2 125.4(13) 4_565 . . . ?
C2 C1 F1 O2 102.4(19) . . . . ?
C2 C1 F1 C2 23.0(11) 4_565 . . . ?
C2 C1 F2 O2 -139.1(14) 4_565 . . . ?
C2 C1 F2 O2 -98.7(18) . . . . ?
C2 C1 F2 C2 -40.4(14) 4_565 . . . ?
C2 C2 F1 O2 -134.4(18) 4_565 . . . ?
C2 C2 F1 C1 -80.4(18) 4_565 . . . ?
C2 C2 F2 O2 143.3(11) 4_565 . . . ?
C2 C2 F2 C1 88.7(13) 4_565 . . . ?
F3 C2 F1 O2 137.5(18) . . . . ?
F3 C2 F1 C1 -169(2) . . . . ?
F3 C2 F2 O2 -153.6(14) . . . . ?
F3 C2 F2 C1 151.9(16) . . . . ?
F1 O2 C1 O1 113.4(15) . . . . ?
F1 O2 C1 C1 -76(2) . . . 4_565 ?
F1 O2 C1 C2 -60.0(15) . . . 4_565 ?
F1 O2 C1 C2 -53.8(15) . . . . ?
F1 O2 C1 F2 -102.2(17) . . . . ?
F1 O2 C2 C1 116.3(15) . . . . ?
F1 O2 C2 C1 121.1(16) . . . 4_565 ?
F1 O2 C2 C2 131.8(19) . . . 4_565 ?
F1 O2 C2 F3 -80(3) . . . . ?
F1 O2 C2 F2 -127(2) . . . . ?
F1 O2 F2 C1 91.6(13) . . . . ?
F1 O2 F2 C2 47.3(17) . . . . ?
F1 C1 C2 O2 -41.2(11) . . . . ?
F1 C1 C2 C1 147.0(12) . . . 4_565 ?
F1 C1 C2 C2 147.0(12) . . . 4_565 ?
F1 C1 C2 F3 159(4) . . . . ?
F1 C1 C2 F2 -93.4(18) . . . . ?
F1 C1 F2 O2 -41.9(10) . . . . ?
F1 C1 F2 C2 56.8(14) . . . . ?
F1 C2 F3 C2 143.1(15) . . . 4_565 ?
F1 C2 F2 O2 -35.9(12) . . . . ?
F1 C2 F2 C1 -90.5(13) . . . . ?
F2 O2 C1 O1 -144.4(15) . . . . ?
F2 O2 C1 C1 26(2) . . . 4_565 ?
F2 O2 C1 C2 42.1(15) . . . 4_565 ?
F2 O2 C1 C2 48.3(15) . . . . ?
F2 O2 C1 F1 102.2(17) . . . . ?
F2 O2 C2 C1 -111.9(19) . . . 4_565 ?
F2 O2 C2 C1 -116.6(18) . . . . ?
F2 O2 C2 C2 -101(2) . . . 4_565 ?
F2 O2 C2 F3 47(3) . . . . ?
F2 O2 C2 F1 127(2) . . . . ?
F2 O2 F1 C1 -87.3(14) . . . . ?
F2 O2 F1 C2 -42.9(15) . . . . ?
F2 C1 C2 O2 52.2(15) . . . . ?
F2 C1 C2 C1 -119.6(15) . . . 4_565 ?
F2 C1 C2 C2 -119.6(15) . . . 4_565 ?
F2 C1 C2 F3 -107(4) . . . . ?
F2 C1 C2 F1 93.4(18) . . . . ?
F2 C1 F1 O2 52.5(14) . . . . ?
F2 C1 F1 C2 -49.9(15) . . . . ?
F2 C2 F3 C2 -122.5(14) . . . 4_565 ?
F2 C2 F1 O2 44.4(17) . . . . ?
F2 C2 F1 C1 98.3(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.913 -0.575 -0.821 608.5 154.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.876
_oxdiff_exptl_absorpt_empirical_full_min 0.607
