# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1565
_database_code_depnum_ccdc_archive 'CCDC 2089538'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT780_exp_1565            
;
PROBLEM: Coordinates do not Form a Properly Connected Set
RESPONSE: Coordinates Form a Properly Connected Set. Systematic error for disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu B F'
_chemical_oxdiff_usercomment     '120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   21.9791(5)
_cell_length_b                   21.9791(5)
_cell_length_c                   16.7774(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7019.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13679
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.0550
_cell_measurement_theta_min      2.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0361
0 0 1 0.0150
1 -1 0 0.0649
-1 1 0 0.0216
1 0 0 0.0738
-1 0 0 0.0268
0 -1 0 0.0511
0 1 0 0.0511

_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.051
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0002 -0.0001 -1.0000 0.0309 -0.0287 -0.0025
0.0002 0.0001 1.0000 -0.0309 0.0287 0.0025
1.0002 -1.0001 0.0001 0.0222 0.0220 0.0203
-1.0002 1.0001 -0.0001 -0.0222 -0.0220 -0.0203
1.0001 0.0000 -0.0001 0.0219 0.0250 -0.0168
-1.0001 -0.0000 0.0001 -0.0219 -0.0250 0.0168
0.0001 -1.0001 0.0001 0.0003 -0.0030 0.0371
-0.0001 1.0001 -0.0001 -0.0003 0.0030 -0.0371

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.352
_diffrn_reflns_theta_min         2.428
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -36.00   0.50  119.84    --   -0.30  45.00  90.00   50
  2  ω    -24.00   2.00   0.50  119.84    --   -0.30  45.00  90.00   52
  3  ω      4.00  52.00   0.50  119.84    --   -0.30  45.00 120.00   96
  4  ω    -89.00  23.00   0.50  119.84    --   -0.30  45.00   0.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0218760000
_diffrn_orient_matrix_UB_12      -0.0003481000
_diffrn_orient_matrix_UB_13      -0.0309074000
_diffrn_orient_matrix_UB_21      0.0250325000
_diffrn_orient_matrix_UB_22      0.0030205000
_diffrn_orient_matrix_UB_23      0.0287379000
_diffrn_orient_matrix_UB_31      -0.0168395000
_diffrn_orient_matrix_UB_32      -0.0371213000
_diffrn_orient_matrix_UB_33      0.0024962000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2249
_reflns_number_total             2493
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2493
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.121
_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)+(0.0436P)²+4.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) = Uanis(N3) = Uanis(N10) = Uanis(N5) = Uanis(C8) = Uanis(N6) =
Uanis(C7) = Uanis(N7) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, C7A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N5(0.25) N2(0.25) H2A(0.25) H2B(0.25) C7(0.25) N3(0.25) C9(0.25)
 N10(0.25) H10A(0.25) H10B(0.25) C9A(0.25) C7A(0.25) N5A(0.25) N2A(0.25)
 H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25) H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N2A(H2AA,H2AB),
 N10A(H10C,H10D)
;
_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 0.750000 0.01573(12) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.01352(18) Uani 1 4 d S T P . .
F2 F 0.44711(6) 0.91259(6) 0.500000 0.0195(3) Uani 1 2 d S T P . .
F3 F 0.57056(6) 0.98969(6) 0.500000 0.0257(3) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60140(9) 0.0241(3) Uani 1 2 d S T P . .
N7 N 0.60785(9) 0.81350(9) 0.500000 0.0218(2) Uani 1 2 d S TU P . .
N9 N 0.39714(9) 0.66755(9) 0.500000 0.0190(4) Uani 1 2 d S T P . .
N1 N 0.52439(7) 0.60173(6) 0.74604(7) 0.0194(3) Uani 1 1 d . . . . .
N6 N 0.56894(9) 0.69580(9) 0.500000 0.0218(2) Uani 1 2 d S TU P . .
H6A H 0.576331 0.660896 0.500000 0.026 Uiso 1 2 calc R U P A .
H6B H 0.526640 0.688407 0.500000 0.026 Uiso 1 2 calc R U P . .
N8 N 0.45268(9) 0.78753(9) 0.500000 0.0298(5) Uani 1 2 d S T P . .
H8A H 0.492044 0.787998 0.500000 0.036 Uiso 1 2 calc R U P . .
H8B H 0.452217 0.826422 0.500000 0.036 Uiso 1 2 calc R U P . .
C10 C 0.39243(10) 0.72655(10) 0.500000 0.0185(4) Uani 1 2 d S T P . .
N5 N 0.6850(6) 0.7687(7) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
N2 N 0.6548(12) 0.9324(11) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
H2A H 0.613021 0.926470 0.500000 0.026 Uiso 0.5 2 calc R U P A 1
H2B H 0.690599 0.974162 0.500000 0.026 Uiso 0.5 2 calc R U P A 1
C8 C 0.62288(11) 0.76116(11) 0.500000 0.0218(2) Uani 1 2 d S TU P A .
C5 C 0.54970(9) 0.64348(8) 0.80972(10) 0.0276(4) Uani 1 1 d . . . . .
H5 H 0.564721 0.628211 0.853213 0.033 Uiso 1 1 calc R U . . .
C4 C 0.55444(9) 0.70873(8) 0.81346(10) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.571385 0.735997 0.859258 0.036 Uiso 1 1 calc R U . . .
C3 C 0.53385(9) 0.73303(7) 0.74883(10) 0.0234(3) Uani 1 1 d . . . . .
C7 C 0.6641(11) 0.8760(9) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
C1 C 0.50459(9) 0.62520(8) 0.68301(9) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.487265 0.596677 0.638178 0.032 Uiso 1 1 calc R U . . .
C2 C 0.50897(10) 0.69028(9) 0.68210(10) 0.0293(4) Uani 1 1 d . . . . .
H2 H 0.495321 0.705166 0.637112 0.035 Uiso 1 1 calc R U . . .
N3 N 0.7318(5) 0.8929(5) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
C9 C 0.7389(4) 0.8354(5) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
N10 N 0.8057(2) 0.8478(2) 0.500000 0.0218(2) Uani 0.5 2 d S TU P A 1
H10A H 0.813649 0.813276 0.500000 0.026 Uiso 0.5 2 calc R U P A 1
H10B H 0.840309 0.890324 0.500000 0.026 Uiso 0.5 2 calc R U P A 1
C9A C 0.7402(4) 0.8366(5) 0.5297(3) 0.0171(10) Uani 0.25 1 d . . P A -1
C7A C 0.6654(10) 0.8807(8) 0.5171(3) 0.0136(19) Uani 0.25 1 d . . P A -1
N5A N 0.6897(5) 0.7693(6) 0.5214(3) 0.0140(13) Uani 0.25 1 d . . P A -1
N2A N 0.6534(11) 0.9328(10) 0.5211(3) 0.0165(13) Uani 0.25 1 d . . P A -1
H2AA H 0.687211 0.974418 0.531466 0.020 Uiso 0.25 1 calc R U P A -1
H2AB H 0.611643 0.925652 0.513431 0.020 Uiso 0.25 1 calc R U P A -1
N3A N 0.7317(5) 0.8934(5) 0.5294(3) 0.0161(9) Uani 0.25 1 d . . P A -1
N10A N 0.8047(2) 0.8472(3) 0.5394(2) 0.0130(8) Uani 0.25 1 d . . P A -1
H10C H 0.811734 0.812040 0.540055 0.016 Uiso 0.25 1 calc R U P A -1
H10D H 0.839469 0.889165 0.545054 0.016 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0231(12) 7_556 ?
Cu1 N1 2.0231(11) . ?
Cu1 N1 2.0231(11) 4_665 ?
Cu1 N1 2.0231(12) 10_666 ?
Si1 F2 1.6759(11) 13_676 ?
Si1 F2 1.6759(11) . ?
Si1 F3 1.6755(12) 13_676 ?
Si1 F3 1.6755(12) . ?
Si1 F1 1.7011(15) 13_676 ?
Si1 F1 1.7012(15) . ?
N7 C8 1.346(3) . ?
N7 C7 1.31(2) . ?
N7 C7A 1.413(17) . ?
N9 C10 1.353(3) 3_565 ?
N9 C10 1.352(3) . ?
N1 C5 1.335(2) . ?
N1 C1 1.341(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.329(3) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.332(3) . ?
N5 C8 1.290(13) . ?
N5 C9 1.349(12) . ?
N5 C9A 1.462(15) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.355(15) . ?
N2 C7A 1.30(2) . ?
C8 N5A 1.434(10) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(2) . ?
C3 C3 1.491(3) 12_566 ?
C3 C2 1.386(2) . ?
C7 N3 1.341(19) . ?
C7 N2A 1.43(2) . ?
C7 N3A 1.42(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(2) . ?
C2 H2 0.9300 . ?
N3 C9 1.350(9) . ?
N3 C9A 1.430(13) . ?
N3 C7A 1.38(2) . ?
C9 N10 1.352(8) . ?
C9 N5A 1.355(16) . ?
C9 N3A 1.448(13) . ?
C9 N10A 1.489(9) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.424(10) . ?
N10 N10A 0.661(4) . ?
C9A N5A 1.340(12) . ?
C9A N3A 1.352(10) . ?
C9A N10A 1.327(10) . ?
C7A N2A 1.299(15) . ?
C7A N3A 1.356(18) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 86.61(7) 7_556 4_665 ?
N1 Cu1 N1 86.61(7) 10_666 . ?
N1 Cu1 N1 93.52(7) 7_556 . ?
N1 Cu1 N1 176.23(7) 7_556 10_666 ?
N1 Cu1 N1 93.52(7) 4_665 10_666 ?
N1 Cu1 N1 176.23(7) 4_665 . ?
F2 Si1 F2 180.0 13_676 . ?
F2 Si1 F1 90.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 . . ?
F3 Si1 F2 89.80(5) 13_676 . ?
F3 Si1 F2 90.20(5) . . ?
F3 Si1 F2 89.80(5) . 13_676 ?
F3 Si1 F2 90.20(5) 13_676 13_676 ?
F3 Si1 F3 180.00(7) 13_676 . ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F1 Si1 F1 180.0 13_676 . ?
C8 N7 C7A 114.8(7) . . ?
C7 N7 C8 112.9(7) . . ?
C7 N7 C7A 11.9(4) . . ?
C10 N9 C10 113.73(19) . 3_565 ?
C5 N1 Cu1 121.49(10) . . ?
C5 N1 C1 118.08(13) . . ?
C1 N1 Cu1 119.57(10) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.26(19) . 2_665 ?
N8 C10 N9 116.79(18) . . ?
N8 C10 N9 116.95(18) . 2_665 ?
C8 N5 C9 116.0(11) . . ?
C8 N5 C9A 114.6(10) . . ?
C9 N5 C9A 19.9(3) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 120.8 . . ?
C7A N2 H2B 117.6 . . ?
C7A N2 C7 12.8(3) . . ?
N7 C8 N5A 124.5(5) . . ?
N6 C8 N7 117.15(19) . . ?
N6 C8 N5A 116.1(5) . . ?
N5 C8 N7 125.9(6) . . ?
N5 C8 N6 116.9(6) . . ?
N5 C8 N5A 14.5(2) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.49(14) . . ?
C4 C5 H5 118.8 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.65(15) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C3 121.98(17) . 12_566 ?
C4 C3 C2 117.81(13) . . ?
C2 C3 C3 120.11(16) . 12_566 ?
N7 C7 N2 117.6(17) . . ?
N7 C7 N3 128.8(12) . . ?
N7 C7 N2A 115.8(16) . . ?
N7 C7 N3A 126.4(11) . . ?
N2 C7 N2A 14.4(3) . . ?
N2 C7 N3A 111.6(15) . . ?
N3 C7 N2 113.6(16) . . ?
N3 C7 N2A 113.7(17) . . ?
N3 C7 N3A 20.3(4) . . ?
N3A C7 N2A 106.6(15) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.52(15) . . ?
C2 C1 H1 118.7 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.43(15) . . ?
C1 C2 H2 120.3 . . ?
C7 N3 C9 111.8(10) . . ?
C7 N3 C9A 111.4(9) . . ?
C7 N3 C7A 12.6(5) . . ?
C9 N3 C9A 20.4(3) . . ?
C9 N3 C7A 115.2(10) . . ?
C7A N3 C9A 110.0(9) . . ?
N5 C9 N3 124.6(10) . . ?
N5 C9 N10 119.7(8) . . ?
N5 C9 N5A 15.8(2) . . ?
N5 C9 N3A 122.2(9) . . ?
N5 C9 N10A 116.0(7) . . ?
N3 C9 N10 115.7(7) . . ?
N3 C9 N5A 126.8(9) . . ?
N3 C9 N3A 19.9(3) . . ?
N3 C9 N10A 113.2(6) . . ?
N10 C9 N5A 114.9(8) . . ?
N10 C9 N3A 114.1(7) . . ?
N10 C9 N10A 26.3(2) . . ?
N5A C9 N3A 118.2(7) . . ?
N5A C9 N10A 104.7(6) . . ?
N3A C9 N10A 102.7(5) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 20.5(2) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 118.7 . . ?
C9A N10 H10B 117.2 . . ?
N10A N10 C9 88.5(6) . . ?
N10A N10 H10A 90.0 . . ?
N10A N10 H10B 91.5 . . ?
N10A N10 C9A 68.1(6) . . ?
N3 C9A N5 111.4(7) . . ?
N10 C9A N5 108.1(7) . . ?
N10 C9A N3 106.6(7) . . ?
N5A C9A N5 14.4(4) . . ?
N5A C9A N3 121.7(8) . . ?
N5A C9A N10 111.3(7) . . ?
N5A C9A N3A 126.8(9) . . ?
N3A C9A N5 121.0(9) . . ?
N3A C9A N3 20.2(3) . . ?
N3A C9A N10 115.7(7) . . ?
N10A C9A N5 119.3(9) . . ?
N10A C9A N3 118.7(8) . . ?
N10A C9A N10 27.5(3) . . ?
N10A C9A N5A 115.4(8) . . ?
N10A C9A N3A 117.8(7) . . ?
N2 C7A N7 114.2(16) . . ?
N2 C7A N3 114.8(17) . . ?
N2 C7A N3A 119.9(18) . . ?
N3 C7A N7 118.0(9) . . ?
N2A C7A N7 117.5(16) . . ?
N2A C7A N2 15.7(3) . . ?
N2A C7A N3 120.1(15) . . ?
N2A C7A N3A 118.8(14) . . ?
N3A C7A N7 123.7(10) . . ?
N3A C7A N3 20.8(4) . . ?
C9 N5A C8 106.7(8) . . ?
C9A N5A C8 113.3(9) . . ?
C9A N5A C9 21.3(3) . . ?
C7 N2A H2AA 123.3 . . ?
C7 N2A H2AB 115.6 . . ?
C7A N2A C7 11.5(4) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 101.8(8) . . ?
C9A N3A C7 111.1(9) . . ?
C9A N3A C9 20.1(3) . . ?
C9A N3A C7A 116.2(9) . . ?
C7A N3A C7 12.1(5) . . ?
C7A N3A C9 110.3(8) . . ?
C9 N10A H10C 116.4 . . ?
C9 N10A H10D 120.0 . . ?
N10 N10A C9 65.2(6) . . ?
N10 N10A C9A 84.4(7) . . ?
N10 N10A H10C 90.8 . . ?
N10 N10A H10D 94.8 . . ?
C9A N10A C9 19.3(3) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.63(14) . . . . ?
Cu1 N1 C1 C2 168.96(13) . . . . ?
N7 C8 N5A C9 -31.5(6) . . . . ?
N7 C8 N5A C9A -9.9(6) . . . . ?
N7 C7 N3 C9 0.000(0) . . . . ?
N7 C7 N3 C9A -21.9(4) . . . . ?
N7 C7 N3 C7A -108(5) . . . . ?
N7 C7 N2A C7A 91(8) . . . . ?
N7 C7 N3A C9 42.4(8) . . . . ?
N7 C7 N3A C9A 23.8(9) . . . . ?
N7 C7 N3A C7A -93(6) . . . . ?
N7 C7A N2A C7 -70(8) . . . . ?
N7 C7A N3A C7 64(5) . . . . ?
N7 C7A N3A C9 16.9(8) . . . . ?
N7 C7A N3A C9A -4.1(8) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N1 C1 C2 C3 -0.8(3) . . . . ?
N6 C8 N5A C9 166.0(4) . . . . ?
N6 C8 N5A C9A -172.4(4) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N5A C9 69(4) . . . . ?
N5 C8 N5A C9A 91(4) . . . . ?
N5 C9 N10 C9A -92.2(19) . . . . ?
N5 C9 N10 N10A -89.1(7) . . . . ?
N5 C9 N5A C8 -55(4) . . . . ?
N5 C9 N5A C9A -167(4) . . . . ?
N5 C9 N3A C7 -40.1(8) . . . . ?
N5 C9 N3A C9A 79.8(18) . . . . ?
N5 C9 N3A C7A -31.1(8) . . . . ?
N5 C9 N10A N10 104.9(8) . . . . ?
N5 C9 N10A C9A -78.6(19) . . . . ?
N5 C9A N5A C8 -62(4) . . . . ?
N5 C9A N5A C9 13(4) . . . . ?
N5 C9A N3A C7 1.8(9) . . . . ?
N5 C9A N3A C9 -63.6(16) . . . . ?
N5 C9A N3A C7A 13.8(9) . . . . ?
N5 C9A N10A C9 68.8(17) . . . . ?
N5 C9A N10A N10 72.0(9) . . . . ?
N2 C7 N3 C9 180.000(0) . . . . ?
N2 C7 N3 C9A 158.1(4) . . . . ?
N2 C7 N3 C7A 72(5) . . . . ?
N2 C7 N2A C7A -168(11) . . . . ?
N2 C7 N3A C9 -161.8(6) . . . . ?
N2 C7 N3A C9A 179.5(6) . . . . ?
N2 C7 N3A C7A 62(6) . . . . ?
N2 C7A N2A C7 12(11) . . . . ?
N2 C7A N3A C7 -99(6) . . . . ?
N2 C7A N3A C9 -145.2(6) . . . . ?
N2 C7A N3A C9A -166.2(5) . . . . ?
C8 N7 C7 N2 180.000(1) . . . . ?
C8 N7 C7 N3 0.000(0) . . . . ?
C8 N7 C7 N2A -164.0(5) . . . . ?
C8 N7 C7 N3A -25.5(7) . . . . ?
C8 N7 C7A N2 165.6(6) . . . . ?
C8 N7 C7A N3 26.0(6) . . . . ?
C8 N7 C7A N2A -177.2(4) . . . . ?
C8 N7 C7A N3A 2.6(7) . . . . ?
C8 N5 C9 N3 0.000(0) . . . . ?
C8 N5 C9 N10 180.000(0) . . . . ?
C8 N5 C9 N5A 104(4) . . . . ?
C8 N5 C9 N3A 23.8(4) . . . . ?
C8 N5 C9 N10A 150.4(3) . . . . ?
C8 N5 C9A N3 -42.2(7) . . . . ?
C8 N5 C9A N10 -158.9(4) . . . . ?
C8 N5 C9A N5A 96(4) . . . . ?
C8 N5 C9A N3A -22.3(8) . . . . ?
C8 N5 C9A N10A 173.5(5) . . . . ?
C5 N1 C1 C2 -0.5(2) . . . . ?
C5 C4 C3 C3 176.38(13) . . . 12_566 ?
C5 C4 C3 C2 0.0(3) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C3 C3 C2 C1 -175.40(13) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.000(0) . . . . ?
C7 N7 C8 N5A 17.7(3) . . . . ?
C7 N7 C7A N2 82(6) . . . . ?
C7 N7 C7A N3 -57(6) . . . . ?
C7 N7 C7A N2A 99(6) . . . . ?
C7 N7 C7A N3A -81(6) . . . . ?
C7 N2 C7A N7 -63(7) . . . . ?
C7 N2 C7A N3 78(7) . . . . ?
C7 N2 C7A N2A -169(10) . . . . ?
C7 N2 C7A N3A 100(8) . . . . ?
C7 N3 C9 N5 0.000(0) . . . . ?
C7 N3 C9 N10 180.000(0) . . . . ?
C7 N3 C9 N5A -19.3(4) . . . . ?
C7 N3 C9 N3A -90(2) . . . . ?
C7 N3 C9 N10A -151.1(3) . . . . ?
C7 N3 C9A N5 40.7(7) . . . . ?
C7 N3 C9A N10 158.4(4) . . . . ?
C7 N3 C9A N5A 29.4(8) . . . . ?
C7 N3 C9A N3A -82(2) . . . . ?
C7 N3 C9A N10A -174.7(5) . . . . ?
C7 N3 C7A N7 51(5) . . . . ?
C7 N3 C7A N2 -88(5) . . . . ?
C7 N3 C7A N2A -105(5) . . . . ?
C7 N3 C7A N3A 163(6) . . . . ?
C1 N1 C5 C4 1.7(2) . . . . ?
N3 C7 N2A C7A -75(8) . . . . ?
N3 C7 N3A C9 -62.1(17) . . . . ?
N3 C7 N3A C9A -80.8(19) . . . . ?
N3 C7 N3A C7A 162(6) . . . . ?
N3 C9 N10 C9A 87.8(19) . . . . ?
N3 C9 N10 N10A 90.9(7) . . . . ?
N3 C9 N5A C8 32.5(6) . . . . ?
N3 C9 N5A C9A -79.1(17) . . . . ?
N3 C9 N3A C7 63.2(18) . . . . ?
N3 C9 N3A C9A -177(3) . . . . ?
N3 C9 N3A C7A 72(2) . . . . ?
N3 C9 N10A N10 -101.3(8) . . . . ?
N3 C9 N10A C9A 75.2(19) . . . . ?
N3 C9A N5A C8 -15.2(9) . . . . ?
N3 C9A N5A C9 60.7(16) . . . . ?
N3 C9A N3A C7 68.3(18) . . . . ?
N3 C9A N3A C9 3(3) . . . . ?
N3 C9A N3A C7A 80(2) . . . . ?
N3 C9A N10A C9 -72.9(19) . . . . ?
N3 C9A N10A N10 -69.7(8) . . . . ?
N3 C7A N2A C7 86(8) . . . . ?
N3 C7A N3A C7 -17(6) . . . . ?
N3 C7A N3A C9 -63.7(17) . . . . ?
N3 C7A N3A C9A -85(2) . . . . ?
C9 N5 C8 N7 0.000(0) . . . . ?
C9 N5 C8 N6 180.000(0) . . . . ?
C9 N5 C8 N5A -90(4) . . . . ?
C9 N5 C9A N3 56.6(16) . . . . ?
C9 N5 C9A N10 -60.2(17) . . . . ?
C9 N5 C9A N5A -166(5) . . . . ?
C9 N5 C9A N3A 76.5(18) . . . . ?
C9 N5 C9A N10A -87.7(19) . . . . ?
C9 N3 C9A N5 -54.6(16) . . . . ?
C9 N3 C9A N10 63.1(17) . . . . ?
C9 N3 C9A N5A -65.9(16) . . . . ?
C9 N3 C9A N3A -177(3) . . . . ?
C9 N3 C9A N10A 90(2) . . . . ?
C9 N3 C7A N7 -26.1(7) . . . . ?
C9 N3 C7A N2 -165.5(6) . . . . ?
C9 N3 C7A N2A 177.8(5) . . . . ?
C9 N3 C7A N3A 85.4(19) . . . . ?
C9 N10 C9A N5 57.4(16) . . . . ?
C9 N10 C9A N3 -62.5(17) . . . . ?
C9 N10 C9A N5A 72.3(18) . . . . ?
C9 N10 C9A N3A -81.9(19) . . . . ?
C9 N10 C9A N10A 177(2) . . . . ?
C9 N10 N10A C9A -1.2(7) . . . . ?
N10 C9 N5A C8 -166.6(3) . . . . ?
N10 C9 N5A C9A 81.8(17) . . . . ?
N10 C9 N3A C7 162.5(6) . . . . ?
N10 C9 N3A C9A -77.6(18) . . . . ?
N10 C9 N3A C7A 171.4(5) . . . . ?
N10 C9 N10A C9A 176(2) . . . . ?
N10 C9A N5A C8 -142.1(5) . . . . ?
N10 C9A N5A C9 -66.2(16) . . . . ?
N10 C9A N3A C7 135.4(6) . . . . ?
N10 C9A N3A C9 70.0(18) . . . . ?
N10 C9A N3A C7A 147.4(5) . . . . ?
N10 C9A N10A C9 -3(2) . . . . ?
C9A N5 C8 N7 22.0(5) . . . . ?
C9A N5 C8 N6 -158.0(5) . . . . ?
C9A N5 C8 N5A -68(4) . . . . ?
C9A N5 C9 N3 -90.7(18) . . . . ?
C9A N5 C9 N10 89.3(18) . . . . ?
C9A N5 C9 N5A 13(4) . . . . ?
C9A N5 C9 N3A -66.9(16) . . . . ?
C9A N5 C9 N10A 59.7(16) . . . . ?
C9A N3 C9 N5 92.8(18) . . . . ?
C9A N3 C9 N10 -87.2(18) . . . . ?
C9A N3 C9 N5A 73.5(16) . . . . ?
C9A N3 C9 N3A 3(3) . . . . ?
C9A N3 C9 N10A -58.3(16) . . . . ?
C9A N3 C7A N7 -47.5(7) . . . . ?
C9A N3 C7A N2 173.1(7) . . . . ?
C9A N3 C7A N2A 156.4(6) . . . . ?
C9A N3 C7A N3A 64.0(17) . . . . ?
C9A N10 N10A C9 1.2(7) . . . . ?
C7A N7 C8 N6 167.1(3) . . . . ?
C7A N7 C8 N5 -12.9(3) . . . . ?
C7A N7 C8 N5A 4.8(4) . . . . ?
C7A N7 C7 N2 -78(6) . . . . ?
C7A N7 C7 N3 102(6) . . . . ?
C7A N7 C7 N2A -62(6) . . . . ?
C7A N7 C7 N3A 76(6) . . . . ?
C7A N2 C7 N7 97(8) . . . . ?
C7A N2 C7 N3 -83(8) . . . . ?
C7A N2 C7 N2A 11(10) . . . . ?
C7A N2 C7 N3A -61(7) . . . . ?
C7A N3 C9 N5 13.3(3) . . . . ?
C7A N3 C9 N10 -166.7(3) . . . . ?
C7A N3 C9 N5A -6.0(5) . . . . ?
C7A N3 C9 N3A -76.6(19) . . . . ?
C7A N3 C9 N10A -137.8(5) . . . . ?
C7A N3 C9A N5 54.2(7) . . . . ?
C7A N3 C9A N10 171.8(5) . . . . ?
C7A N3 C9A N5A 42.8(8) . . . . ?
C7A N3 C9A N3A -68.2(18) . . . . ?
C7A N3 C9A N10A -161.3(6) . . . . ?
N5A C9 N10 C9A -75.3(17) . . . . ?
N5A C9 N10 N10A -72.2(8) . . . . ?
N5A C9 N3A C7 -57.8(7) . . . . ?
N5A C9 N3A C9A 62.1(16) . . . . ?
N5A C9 N3A C7A -48.8(8) . . . . ?
N5A C9 N10A N10 116.8(9) . . . . ?
N5A C9 N10A C9A -66.7(18) . . . . ?
N5A C9A N3A C7 -14.2(9) . . . . ?
N5A C9A N3A C9 -79.6(18) . . . . ?
N5A C9A N3A C7A -2.1(9) . . . . ?
N5A C9A N10A C9 84.4(19) . . . . ?
N5A C9A N10A N10 87.6(8) . . . . ?
N2A C7 N3 C9 164.3(4) . . . . ?
N2A C7 N3 C9A 142.3(6) . . . . ?
N2A C7 N3 C7A 56(5) . . . . ?
N2A C7 N3A C9 -176.1(7) . . . . ?
N2A C7 N3A C9A 165.3(7) . . . . ?
N2A C7 N3A C7A 48(5) . . . . ?
N2A C7A N3A C7 -117(6) . . . . ?
N2A C7A N3A C9 -163.2(6) . . . . ?
N2A C7A N3A C9A 175.8(6) . . . . ?
N3A C7 N3 C9 91(2) . . . . ?
N3A C7 N3 C9A 69.2(18) . . . . ?
N3A C7 N3 C7A -17(6) . . . . ?
N3A C7 N2A C7A -55(8) . . . . ?
N3A C9 N10 C9A 65.9(17) . . . . ?
N3A C9 N10 N10A 68.9(8) . . . . ?
N3A C9 N5A C8 53.9(6) . . . . ?
N3A C9 N5A C9A -57.7(15) . . . . ?
N3A C9 N10A N10 -119.1(8) . . . . ?
N3A C9 N10A C9A 57.4(18) . . . . ?
N3A C9A N5A C8 8.5(9) . . . . ?
N3A C9A N5A C9 84.4(18) . . . . ?
N3A C9A N10A C9 -96(2) . . . . ?
N3A C9A N10A N10 -92.7(8) . . . . ?
N3A C7A N2A C7 110(9) . . . . ?
N10A C9 N10 C9A -3(2) . . . . ?
N10A C9 N5A C8 167.4(4) . . . . ?
N10A C9 N5A C9A 55.9(16) . . . . ?
N10A C9 N3A C7 -172.4(6) . . . . ?
N10A C9 N3A C9A -52.5(17) . . . . ?
N10A C9 N3A C7A -163.4(6) . . . . ?
N10A N10 C9A N5 -119.3(9) . . . . ?
N10A N10 C9A N3 120.8(8) . . . . ?
N10A N10 C9A N5A -104.4(8) . . . . ?
N10A N10 C9A N3A 101.5(8) . . . . ?
N10A C9A N5A C8 -171.8(5) . . . . ?
N10A C9A N5A C9 -95.9(19) . . . . ?
N10A C9A N3A C7 166.2(6) . . . . ?
N10A C9A N3A C9 101(2) . . . . ?
N10A C9A N3A C7A 178.2(5) . . . . ?

_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 0.000 0.000 -0.819 1777.5 703.3 ?
2 0.333 0.667 0.250 76.1 22.3 ?
3 0.333 0.667 0.750 76.1 21.9 ?
4 0.667 0.333 0.250 76.1 23.0 ?
5 0.667 0.333 0.750 76.1 22.6 ?

_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 1.318
_oxdiff_exptl_absorpt_empirical_full_min 0.832
####################################################################### 
# 
# 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_210728_yamashita_
_database_code_depnum_ccdc_archive 'CCDC 2100380'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT780_210728_yamashita_   
;
PROBLEM: Coordinates do not Form a Properly Connected Set
RESPONSE: Coordinates Form a Properly Connected Set. Systematic error for disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   21.9827(3)
_cell_length_b                   21.9827(3)
_cell_length_c                   16.8317(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7044.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19435
_cell_measurement_temperature    25
_cell_measurement_theta_max      21.4010
_cell_measurement_theta_min      1.5330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.1752
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         14.961
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      20
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0070707000
_diffrn_orient_matrix_UB_12      0.0106404000
_diffrn_orient_matrix_UB_13      0.0140215000
_diffrn_orient_matrix_UB_21      -0.0056412000
_diffrn_orient_matrix_UB_22      0.0067412000
_diffrn_orient_matrix_UB_23      -0.0201445000
_diffrn_orient_matrix_UB_31      -0.0197255000
_diffrn_orient_matrix_UB_32      -0.0176656000
_diffrn_orient_matrix_UB_33      0.0007471000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2257
_reflns_number_total             2503
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2503
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.111
_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)+(0.0612P)²+3.5548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq, Uanis(C7A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2) = Uanis(N3) = Uanis(N10) = Uanis(N5) = Uanis(C8) = Uanis(N6) =
Uanis(C7) = Uanis(N7) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, C7A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N5(0.25) N2(0.25) H2A(0.25) H2B(0.25) C7(0.25) N3(0.25) C9(0.25)
 N10(0.25) H10A(0.25) H10B(0.25) C9A(0.25) C7A(0.25) N5A(0.25) N2A(0.25)
 H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25) H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N2A(H2AA,H2AB),
 N10A(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.02044(17) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.0183(2) Uani 1 4 d S T P . .
F2 F 0.44712(6) 0.91256(6) 0.500000 0.0251(3) Uani 1 2 d S T P . .
F3 F 0.57051(7) 0.98976(7) 0.500000 0.0321(4) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60098(12) 0.0309(4) Uani 1 2 d S T P . .
N7 N 0.60753(10) 0.81372(10) 0.500000 0.0259(3) Uani 1 2 d S TU P . .
N9 N 0.39744(9) 0.66786(10) 0.500000 0.0234(4) Uani 1 2 d S T P . .
N1 N 0.52430(8) 0.60167(7) 0.74598(8) 0.0264(3) Uani 1 1 d . . . . .
N6 N 0.56894(10) 0.69604(10) 0.500000 0.0259(3) Uani 1 2 d S TU P . .
H6A H 0.576493 0.661241 0.500000 0.031 Uiso 1 2 calc R U P A .
H6B H 0.526595 0.688485 0.500000 0.031 Uiso 1 2 calc R U P . .
N8 N 0.45269(10) 0.78776(10) 0.500000 0.0341(5) Uani 1 2 d S T P . .
H8A H 0.492098 0.788343 0.500000 0.041 Uiso 1 2 calc R U P . .
H8B H 0.452101 0.826583 0.500000 0.041 Uiso 1 2 calc R U P . .
C10 C 0.39234(11) 0.72650(11) 0.500000 0.0225(5) Uani 1 2 d S T P . .
N5 N 0.6860(10) 0.7688(11) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
N2 N 0.6536(15) 0.9322(12) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
H2A H 0.688589 0.974432 0.500000 0.031 Uiso 0.5 2 calc R U P A 1
H2B H 0.611380 0.924842 0.500000 0.031 Uiso 0.5 2 calc R U P A 1
C8 C 0.62238(12) 0.76107(12) 0.500000 0.0259(3) Uani 1 2 d S TU P A .
C5 C 0.54944(10) 0.64334(9) 0.80971(12) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.564444 0.628084 0.853082 0.041 Uiso 1 1 calc R U . . .
C4 C 0.55395(11) 0.70848(9) 0.81341(12) 0.0361(4) Uani 1 1 d . . . . .
H4 H 0.570624 0.735651 0.859150 0.043 Uiso 1 1 calc R U . . .
C3 C 0.53353(11) 0.73290(9) 0.74876(10) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.6653(7) 0.8768(6) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
C1 C 0.50471(10) 0.62518(9) 0.68293(11) 0.0331(4) Uani 1 1 d . . . . .
H1 H 0.487746 0.596799 0.638098 0.040 Uiso 1 1 calc R U . . .
C2 C 0.50883(11) 0.69018(10) 0.68216(11) 0.0357(4) Uani 1 1 d . . . . .
H2 H 0.495147 0.705034 0.637327 0.043 Uiso 1 1 calc R U . . .
N3 N 0.7317(5) 0.8935(6) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
C9 C 0.7394(5) 0.8361(6) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
N10 N 0.8054(3) 0.8478(3) 0.500000 0.0259(3) Uani 0.5 2 d S TU P A 1
H10A H 0.840230 0.890114 0.500000 0.031 Uiso 0.5 2 calc R U P A 1
H10B H 0.812908 0.812957 0.500000 0.031 Uiso 0.5 2 calc R U P A 1
C9A C 0.7393(5) 0.8361(5) 0.5295(4) 0.0203(11) Uani 0.25 1 d . . P A -1
C7A C 0.6638(7) 0.8799(7) 0.5175(3) 0.0141(12) Uani 0.25 1 d . U P A -1
N5A N 0.6882(9) 0.7691(10) 0.5210(3) 0.0205(15) Uani 0.25 1 d . . P A -1
N2A N 0.6539(13) 0.9333(10) 0.5215(3) 0.0208(14) Uani 0.25 1 d . . P A -1
H2AA H 0.688697 0.974537 0.531129 0.025 Uiso 0.25 1 calc R U P A -1
H2AB H 0.612553 0.927468 0.514501 0.025 Uiso 0.25 1 calc R U P A -1
N3A N 0.7318(4) 0.8935(5) 0.5294(3) 0.0190(10) Uani 0.25 1 d . . P A -1
N10A N 0.8046(3) 0.8473(3) 0.5390(3) 0.0177(9) Uani 0.25 1 d . . P A -1
H10C H 0.811956 0.812415 0.539398 0.021 Uiso 0.25 1 calc R U P A -1
H10D H 0.839126 0.889416 0.544665 0.021 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0225(14) 4_665 ?
Cu1 N1 2.0226(14) . ?
Cu1 N1 2.0225(14) 7_556 ?
Cu1 N1 2.0225(14) 10_666 ?
Si1 F2 1.6768(12) 13_676 ?
Si1 F2 1.6768(12) . ?
Si1 F3 1.6738(13) 13_676 ?
Si1 F3 1.6738(13) . ?
Si1 F1 1.700(2) 13_676 ?
Si1 F1 1.700(2) . ?
N7 C8 1.350(3) . ?
N7 C7 1.331(13) . ?
N7 C7A 1.390(13) . ?
N9 C10 1.358(3) 3_565 ?
N9 C10 1.349(3) . ?
N1 C5 1.337(2) . ?
N1 C1 1.342(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.321(3) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.337(3) . ?
N5 C8 1.32(2) . ?
N5 C9 1.353(16) . ?
N5 C9A 1.44(2) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.363(16) . ?
N2 C7A 1.31(2) . ?
C8 N5A 1.41(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.387(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(3) . ?
C3 C3 1.489(3) 12_566 ?
C3 C2 1.387(3) . ?
C7 N3 1.315(15) . ?
C7 N2A 1.431(19) . ?
C7 N3A 1.407(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(2) . ?
C2 H2 0.9300 . ?
N3 C9 1.356(10) . ?
N3 C9A 1.441(15) . ?
N3 C7A 1.399(15) . ?
C9 N10 1.341(10) . ?
C9 N5A 1.38(2) . ?
C9 N3A 1.442(15) . ?
C9 N10A 1.480(10) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.433(11) . ?
N10 N10A 0.656(5) . ?
C9A N5A 1.340(16) . ?
C9A N3A 1.352(11) . ?
C9A N10A 1.339(10) . ?
C7A N2A 1.299(16) . ?
C7A N3A 1.384(15) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 86.53(8) 4_665 7_556 ?
N1 Cu1 N1 86.53(8) 10_666 . ?
N1 Cu1 N1 176.17(8) 4_665 . ?
N1 Cu1 N1 93.60(8) 4_665 10_666 ?
N1 Cu1 N1 176.17(8) 7_556 10_666 ?
N1 Cu1 N1 93.60(8) 7_556 . ?
F2 Si1 F2 180.0 13_676 . ?
F2 Si1 F1 90.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 . . ?
F3 Si1 F2 89.78(6) 13_676 . ?
F3 Si1 F2 90.21(6) . . ?
F3 Si1 F2 89.78(6) . 13_676 ?
F3 Si1 F2 90.22(6) 13_676 13_676 ?
F3 Si1 F3 180.00(9) 13_676 . ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F1 Si1 F1 180.0 13_676 . ?
C8 N7 C7A 115.3(5) . . ?
C7 N7 C8 112.3(5) . . ?
C7 N7 C7A 12.7(3) . . ?
C10 N9 C10 113.41(18) . 3_565 ?
C5 N1 Cu1 121.36(11) . . ?
C5 N1 C1 118.21(14) . . ?
C1 N1 Cu1 119.58(12) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.59(18) . 2_665 ?
N8 C10 N9 116.62(18) . . ?
N8 C10 N9 116.79(18) . 2_665 ?
C8 N5 C9 115.1(19) . . ?
C8 N5 C9A 113.3(18) . . ?
C9 N5 C9A 20.1(4) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 119.8 . . ?
C7A N2 H2B 118.5 . . ?
C7A N2 C7 13.0(3) . . ?
N7 C8 N5A 124.4(8) . . ?
N6 C8 N7 117.5(2) . . ?
N6 C8 N5A 115.9(8) . . ?
N5 C8 N7 125.7(10) . . ?
N5 C8 N6 116.7(10) . . ?
N5 C8 N5A 14.5(3) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.35(16) . . ?
C4 C5 H5 118.8 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.72(17) . . ?
C3 C4 H4 120.1 . . ?
C4 C3 C3 121.86(19) . 12_566 ?
C4 C3 C2 117.78(15) . . ?
C2 C3 C3 120.26(18) . 12_566 ?
N7 C7 N2 115.0(15) . . ?
N7 C7 N2A 114.5(14) . . ?
N7 C7 N3A 126.7(9) . . ?
N2 C7 N2A 14.6(3) . . ?
N2 C7 N3A 113.6(15) . . ?
N3 C7 N7 129.7(10) . . ?
N3 C7 N2 115.3(16) . . ?
N3 C7 N2A 114.1(14) . . ?
N3 C7 N3A 20.6(3) . . ?
N2A C7 N3A 107.1(12) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.42(17) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.49(17) . . ?
C1 C2 H2 120.3 . . ?
C7 N3 C9 112.2(10) . . ?
C7 N3 C9A 110.7(10) . . ?
C7 N3 C7A 12.5(3) . . ?
C9 N3 C9A 20.1(3) . . ?
C9 N3 C7A 114.7(10) . . ?
C7A N3 C9A 108.5(9) . . ?
N5 C9 N5A 14.9(3) . . ?
N5 C9 N3A 122.7(13) . . ?
N5 C9 N10A 114.9(11) . . ?
N3 C9 N5 125.0(14) . . ?
N3 C9 N5A 125.3(13) . . ?
N3 C9 N3A 20.1(3) . . ?
N3 C9 N10A 114.0(7) . . ?
N10 C9 N5 118.3(12) . . ?
N10 C9 N3 116.7(8) . . ?
N10 C9 N5A 115.6(13) . . ?
N10 C9 N3A 114.9(8) . . ?
N10 C9 N10A 26.3(3) . . ?
N5A C9 N3A 117.1(11) . . ?
N5A C9 N10A 105.7(10) . . ?
N3A C9 N10A 103.2(6) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 20.3(3) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 117.9 . . ?
C9A N10 H10B 118.0 . . ?
N10A N10 C9 88.7(7) . . ?
N10A N10 H10A 91.1 . . ?
N10A N10 H10B 90.1 . . ?
N10A N10 C9A 68.5(7) . . ?
N5 C9A N10 107.2(11) . . ?
N3 C9A N5 113.0(11) . . ?
N3 C9A N10 106.0(7) . . ?
N5A C9A N5 14.1(5) . . ?
N5A C9A N3 121.7(11) . . ?
N5A C9A N10 112.2(11) . . ?
N5A C9A N3A 126.8(12) . . ?
N5A C9A N10A 116.5(11) . . ?
N3A C9A N5 122.9(13) . . ?
N3A C9A N3 20.1(3) . . ?
N3A C9A N10 114.8(8) . . ?
N3A C9A N10A 116.6(8) . . ?
N10A C9A N5 118.4(13) . . ?
N10A C9A N3 117.6(9) . . ?
N10A C9A N10 27.1(3) . . ?
N2 C7A N7 114.7(15) . . ?
N2 C7A N3 113.3(16) . . ?
N2 C7A N3A 118.8(17) . . ?
N3 C7A N7 118.4(8) . . ?
N2A C7A N7 119.6(15) . . ?
N2A C7A N2 16.0(3) . . ?
N2A C7A N3 117.4(15) . . ?
N2A C7A N3A 116.6(15) . . ?
N3A C7A N7 123.8(9) . . ?
N3A C7A N3 20.5(3) . . ?
C9 N5A C8 107.9(14) . . ?
C9A N5A C8 114.0(16) . . ?
C9A N5A C9 21.0(4) . . ?
C7 N2A H2AA 120.9 . . ?
C7 N2A H2AB 117.8 . . ?
C7A N2A C7 11.7(3) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 102.2(8) . . ?
C9A N3A C7 110.6(8) . . ?
C9A N3A C9 20.1(3) . . ?
C9A N3A C7A 114.9(9) . . ?
C7A N3A C7 12.6(3) . . ?
C7A N3A C9 110.3(8) . . ?
C9 N10A H10C 117.0 . . ?
C9 N10A H10D 119.3 . . ?
N10 N10A C9 64.9(7) . . ?
N10 N10A C9A 84.4(8) . . ?
N10 N10A H10C 90.3 . . ?
N10 N10A H10D 95.3 . . ?
C9A N10A C9 19.5(4) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.48(16) . . . . ?
Cu1 N1 C1 C2 168.72(15) . . . . ?
N7 C8 N5A C9 -31.4(9) . . . . ?
N7 C8 N5A C9A -9.9(8) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -21.6(4) . . . . ?
N7 C7 N3 C7A -104(4) . . . . ?
N7 C7 N2A C7A 80(5) . . . . ?
N7 C7 N3A C9 43.4(7) . . . . ?
N7 C7 N3A C9A 24.3(8) . . . . ?
N7 C7 N3A C7A -88(4) . . . . ?
N7 C7A N2A C7 -81(5) . . . . ?
N7 C7A N3A C7 67(4) . . . . ?
N7 C7A N3A C9 15.9(8) . . . . ?
N7 C7A N3A C9A -5.4(7) . . . . ?
N1 C5 C4 C3 -1.6(3) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N6 C8 N5A C9 166.0(6) . . . . ?
N6 C8 N5A C9A -172.5(5) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N5A C9 69(6) . . . . ?
N5 C8 N5A C9A 91(7) . . . . ?
N5 C9 N10 C9A -90(2) . . . . ?
N5 C9 N10 N10A -89.4(8) . . . . ?
N5 C9 N5A C8 -62(7) . . . . ?
N5 C9 N5A C9A -173(8) . . . . ?
N5 C9 N3A C7 -41.0(8) . . . . ?
N5 C9 N3A C9A 76(2) . . . . ?
N5 C9 N3A C7A -31.0(8) . . . . ?
N5 C9 N10A N10 103.9(10) . . . . ?
N5 C9 N10A C9A -77(2) . . . . ?
N5 C9A N5A C8 -70(8) . . . . ?
N5 C9A N5A C9 7(8) . . . . ?
N5 C9A N3A C7 2.2(9) . . . . ?
N5 C9A N3A C9 -66.1(19) . . . . ?
N5 C9A N3A C7A 15.1(9) . . . . ?
N5 C9A N10A C9 71(2) . . . . ?
N5 C9A N10A N10 71.3(10) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 158.4(4) . . . . ?
N2 C7 N3 C7A 76(4) . . . . ?
N2 C7 N2A C7A 175(11) . . . . ?
N2 C7 N3A C9 -162.3(7) . . . . ?
N2 C7 N3A C9A 178.6(7) . . . . ?
N2 C7 N3A C7A 66(4) . . . . ?
N2 C7A N2A C7 -4(10) . . . . ?
N2 C7A N3A C7 -93(4) . . . . ?
N2 C7A N3A C9 -144.6(6) . . . . ?
N2 C7A N3A C9A -165.9(5) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N2A -163.9(4) . . . . ?
C8 N7 C7 N3A -26.0(5) . . . . ?
C8 N7 C7A N2 165.2(6) . . . . ?
C8 N7 C7A N3 27.1(6) . . . . ?
C8 N7 C7A N2A -177.7(5) . . . . ?
C8 N7 C7A N3A 4.0(6) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 97(8) . . . . ?
C8 N5 C9 N3A 24.0(5) . . . . ?
C8 N5 C9 N10A 150.7(4) . . . . ?
C8 N5 C9A N3 -42.8(8) . . . . ?
C8 N5 C9A N10 -159.1(5) . . . . ?
C8 N5 C9A N5A 88(8) . . . . ?
C8 N5 C9A N3A -22.9(10) . . . . ?
C8 N5 C9A N10A 174.0(5) . . . . ?
C5 N1 C1 C2 -0.8(3) . . . . ?
C5 C4 C3 C3 176.52(15) . . . 12_566 ?
C5 C4 C3 C2 0.2(3) . . . . ?
C4 C3 C2 C1 0.8(3) . . . . ?
C3 C3 C2 C1 -175.61(15) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N5A 17.7(4) . . . . ?
C7 N7 C7A N2 86(4) . . . . ?
C7 N7 C7A N3 -52(4) . . . . ?
C7 N7 C7A N2A 103(4) . . . . ?
C7 N7 C7A N3A -75(4) . . . . ?
C7 N2 C7A N7 -73(5) . . . . ?
C7 N2 C7A N3 68(5) . . . . ?
C7 N2 C7A N2A 176(10) . . . . ?
C7 N2 C7A N3A 90(5) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -18.3(4) . . . . ?
C7 N3 C9 N3A -90(2) . . . . ?
C7 N3 C9 N10A -151.0(4) . . . . ?
C7 N3 C9A N5 41.6(9) . . . . ?
C7 N3 C9A N10 158.7(4) . . . . ?
C7 N3 C9A N5A 29.1(10) . . . . ?
C7 N3 C9A N3A -82.2(19) . . . . ?
C7 N3 C9A N10A -174.8(5) . . . . ?
C7 N3 C7A N7 54(4) . . . . ?
C7 N3 C7A N2 -84(4) . . . . ?
C7 N3 C7A N2A -101(4) . . . . ?
C7 N3 C7A N3A 166(5) . . . . ?
C1 N1 C5 C4 1.9(3) . . . . ?
N3 C7 N2A C7A -86(5) . . . . ?
N3 C7 N3A C9 -63(2) . . . . ?
N3 C7 N3A C9A -82(2) . . . . ?
N3 C7 N3A C7A 166(5) . . . . ?
N3 C9 N10 C9A 90(2) . . . . ?
N3 C9 N10 N10A 90.6(8) . . . . ?
N3 C9 N5A C8 31.8(8) . . . . ?
N3 C9 N5A C9A -78.7(19) . . . . ?
N3 C9 N3A C7 62.3(18) . . . . ?
N3 C9 N3A C9A 179(3) . . . . ?
N3 C9 N3A C7A 72.4(19) . . . . ?
N3 C9 N10A N10 -102.1(9) . . . . ?
N3 C9 N10A C9A 77(2) . . . . ?
N3 C9A N5A C8 -15.1(11) . . . . ?
N3 C9A N5A C9 62.2(18) . . . . ?
N3 C9A N3A C7 67.8(19) . . . . ?
N3 C9A N3A C9 0(3) . . . . ?
N3 C9A N3A C7A 81(2) . . . . ?
N3 C9A N10A C9 -71(2) . . . . ?
N3 C9A N10A N10 -70.2(9) . . . . ?
N3 C7A N2A C7 75(5) . . . . ?
N3 C7A N3A C7 -13(5) . . . . ?
N3 C7A N3A C9 -65.0(19) . . . . ?
N3 C7A N3A C9A -86(2) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N5A -90(7) . . . . ?
C9 N5 C9A N3 56.8(19) . . . . ?
C9 N5 C9A N10 -59.6(19) . . . . ?
C9 N5 C9A N5A -172(8) . . . . ?
C9 N5 C9A N3A 77(2) . . . . ?
C9 N5 C9A N10A -86(2) . . . . ?
C9 N3 C9A N5 -57(2) . . . . ?
C9 N3 C9A N10 60(2) . . . . ?
C9 N3 C9A N5A -69(2) . . . . ?
C9 N3 C9A N3A 179(3) . . . . ?
C9 N3 C9A N10A 87(2) . . . . ?
C9 N3 C7A N7 -26.9(6) . . . . ?
C9 N3 C7A N2 -165.6(6) . . . . ?
C9 N3 C7A N2A 177.3(5) . . . . ?
C9 N3 C7A N3A 84(2) . . . . ?
C9 N10 C9A N5 60.0(19) . . . . ?
C9 N10 C9A N3 -61(2) . . . . ?
C9 N10 C9A N5A 74(2) . . . . ?
C9 N10 C9A N3A -80(2) . . . . ?
C9 N10 C9A N10A 179(3) . . . . ?
C9 N10 N10A C9A -0.3(9) . . . . ?
N10 C9 N5A C8 -166.3(5) . . . . ?
N10 C9 N5A C9A 83(2) . . . . ?
N10 C9 N3A C7 162.2(4) . . . . ?
N10 C9 N3A C9A -81(2) . . . . ?
N10 C9 N3A C7A 172.3(4) . . . . ?
N10 C9 N10A C9A 179(3) . . . . ?
N10 C9A N5A C8 -142.0(7) . . . . ?
N10 C9A N5A C9 -64.7(19) . . . . ?
N10 C9A N3A C7 135.5(6) . . . . ?
N10 C9A N3A C9 67(2) . . . . ?
N10 C9A N3A C7A 148.4(5) . . . . ?
N10 C9A N10A C9 -1(2) . . . . ?
C9A N5 C8 N7 22.0(7) . . . . ?
C9A N5 C8 N6 -158.0(7) . . . . ?
C9A N5 C8 N5A -68(6) . . . . ?
C9A N5 C9 N3 -90(2) . . . . ?
C9A N5 C9 N10 90(2) . . . . ?
C9A N5 C9 N5A 7(8) . . . . ?
C9A N5 C9 N3A -65.5(18) . . . . ?
C9A N5 C9 N10A 61.2(18) . . . . ?
C9A N3 C9 N5 90(2) . . . . ?
C9A N3 C9 N10 -90(2) . . . . ?
C9A N3 C9 N5A 71.4(19) . . . . ?
C9A N3 C9 N3A 0(3) . . . . ?
C9A N3 C9 N10A -61.3(19) . . . . ?
C9A N3 C7A N7 -47.6(7) . . . . ?
C9A N3 C7A N2 173.7(7) . . . . ?
C9A N3 C7A N2A 156.6(6) . . . . ?
C9A N3 C7A N3A 63.6(19) . . . . ?
C9A N10 N10A C9 0.3(9) . . . . ?
C7A N7 C8 N6 166.5(2) . . . . ?
C7A N7 C8 N5 -13.5(2) . . . . ?
C7A N7 C8 N5A 4.1(5) . . . . ?
C7A N7 C7 N2 -74(4) . . . . ?
C7A N7 C7 N3 106(4) . . . . ?
C7A N7 C7 N2A -58(4) . . . . ?
C7A N7 C7 N3A 80(4) . . . . ?
C7A N2 C7 N7 87(5) . . . . ?
C7A N2 C7 N3 -93(5) . . . . ?
C7A N2 C7 N2A -4(10) . . . . ?
C7A N2 C7 N3A -70(5) . . . . ?
C7A N3 C9 N5 13.4(3) . . . . ?
C7A N3 C9 N10 -166.6(3) . . . . ?
C7A N3 C9 N5A -4.9(6) . . . . ?
C7A N3 C9 N3A -76.8(19) . . . . ?
C7A N3 C9 N10A -137.6(5) . . . . ?
C7A N3 C9A N5 54.7(9) . . . . ?
C7A N3 C9A N10 171.8(5) . . . . ?
C7A N3 C9A N5A 42.2(10) . . . . ?
C7A N3 C9A N3A -69.1(18) . . . . ?
C7A N3 C9A N10A -161.7(6) . . . . ?
N5A C9 N10 C9A -74(2) . . . . ?
N5A C9 N10 N10A -72.9(9) . . . . ?
N5A C9 N3A C7 -57.1(8) . . . . ?
N5A C9 N3A C9A 60(2) . . . . ?
N5A C9 N3A C7A -47.0(9) . . . . ?
N5A C9 N10A N10 116.5(12) . . . . ?
N5A C9 N10A C9A -64(2) . . . . ?
N5A C9A N3A C7 -14.3(9) . . . . ?
N5A C9A N3A C9 -83(2) . . . . ?
N5A C9A N3A C7A -1.5(9) . . . . ?
N5A C9A N10A C9 86(2) . . . . ?
N5A C9A N10A N10 87.1(9) . . . . ?
N2A C7 N3 C9 163.9(4) . . . . ?
N2A C7 N3 C9A 142.3(6) . . . . ?
N2A C7 N3 C7A 60(4) . . . . ?
N2A C7 N3A C9 -176.3(7) . . . . ?
N2A C7 N3A C9A 164.6(7) . . . . ?
N2A C7 N3A C7A 52(4) . . . . ?
N2A C7A N3A C7 -111(5) . . . . ?
N2A C7A N3A C9 -162.5(6) . . . . ?
N2A C7A N3A C9A 176.2(6) . . . . ?
N3A C7 N3 C9 90(2) . . . . ?
N3A C7 N3 C9A 68(2) . . . . ?
N3A C7 N3 C7A -14(5) . . . . ?
N3A C7 N2A C7A -66(5) . . . . ?
N3A C9 N10 C9A 68(2) . . . . ?
N3A C9 N10 N10A 68.4(9) . . . . ?
N3A C9 N5A C8 53.3(7) . . . . ?
N3A C9 N5A C9A -57.2(18) . . . . ?
N3A C9 N10A N10 -120.0(10) . . . . ?
N3A C9 N10A C9A 59(2) . . . . ?
N3A C9A N5A C8 8.5(10) . . . . ?
N3A C9A N5A C9 86(2) . . . . ?
N3A C9A N10A C9 -94(2) . . . . ?
N3A C9A N10A N10 -92.8(9) . . . . ?
N3A C7A N2A C7 98(5) . . . . ?
N10A C9 N10 C9A -1(2) . . . . ?
N10A C9 N5A C8 167.6(5) . . . . ?
N10A C9 N5A C9A 57.0(18) . . . . ?
N10A C9 N3A C7 -172.7(5) . . . . ?
N10A C9 N3A C9A -55.5(19) . . . . ?
N10A C9 N3A C7A -162.6(5) . . . . ?
N10A N10 C9A N5 -119.3(12) . . . . ?
N10A N10 C9A N3 119.8(9) . . . . ?
N10A N10 C9A N5A -105.2(10) . . . . ?
N10A N10 C9A N3A 100.5(9) . . . . ?
N10A C9A N5A C8 -171.5(6) . . . . ?
N10A C9A N5A C9 -94(2) . . . . ?
N10A C9A N3A C7 165.6(5) . . . . ?
N10A C9A N3A C9 97(2) . . . . ?
N10A C9A N3A C7A 178.5(5) . . . . ?

_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 0.000 0.000 -0.482 1807.0 548.7 ?
2 0.333 0.667 0.250 80.4 22.8 ?
3 0.333 0.667 0.750 80.4 22.6 ?
4 0.667 0.333 0.250 80.4 23.0 ?
5 0.667 0.333 0.750 80.4 22.9 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.315
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_210728_yamashita__autored
_database_code_depnum_ccdc_archive 'CCDC 2100381'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT780_210728_yamashita__autored 
;
PROBLEM: Coordinates do not Form a Properly Connected Set
RESPONSE: Coordinates Form a Properly Connected Set. Systematic error for disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.00424(17)
_cell_length_b                   22.00424(17)
_cell_length_c                   16.8320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7057.97(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40773
_cell_measurement_temperature    80
_cell_measurement_theta_max      21.6320
_cell_measurement_theta_min      1.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.0711
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            180051
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         21.797
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      80
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176765000
_diffrn_orient_matrix_UB_12      0.0106314000
_diffrn_orient_matrix_UB_13      -0.0140479000
_diffrn_orient_matrix_UB_21      0.0123741000
_diffrn_orient_matrix_UB_22      0.0067436000
_diffrn_orient_matrix_UB_23      0.0201759000
_diffrn_orient_matrix_UB_31      0.0020749000
_diffrn_orient_matrix_UB_32      -0.0176327000
_diffrn_orient_matrix_UB_33      -0.0007558000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6035
_reflns_number_total             6930
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.533
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6930
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.138
_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)+(0.0530P)²+6.8395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) = Uanis(N3) = Uanis(N10) = Uanis(N5) = Uanis(C8) = Uanis(N6) =
Uanis(C7) = Uanis(N7) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, C7A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N5(0.25) N2(0.25) H2A(0.25) H2B(0.25) C7(0.25) N3(0.25) C9(0.25)
 N10(0.25) H10A(0.25) H10B(0.25) C9A(0.25) C7A(0.25) N5A(0.25) N2A(0.25)
 H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25) H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N2A(H2AA,H2AB),
 N10A(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.01372(7) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.01216(11) Uani 1 4 d S T P . .
F2 F 0.44692(5) 0.91239(5) 0.500000 0.01577(18) Uani 1 2 d S T P . .
F3 F 0.57053(5) 0.98955(5) 0.500000 0.0218(2) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60130(8) 0.0221(2) Uani 1 2 d S T P . .
N7 N 0.60794(8) 0.81358(7) 0.500000 0.01908(15) Uani 1 2 d S TU P . .
N9 N 0.39717(7) 0.66761(7) 0.500000 0.0158(2) Uani 1 2 d S T P . .
N1 N 0.52428(6) 0.60161(5) 0.74572(7) 0.01816(18) Uani 1 1 d . . . . .
N6 N 0.56882(8) 0.69560(7) 0.500000 0.01908(15) Uani 1 2 d S TU P . .
H6A H 0.576154 0.660699 0.500000 0.023 Uiso 1 2 calc R U P A .
H6B H 0.526592 0.688265 0.500000 0.023 Uiso 1 2 calc R U P . .
N8 N 0.45306(8) 0.78794(7) 0.500000 0.0249(4) Uani 1 2 d S T P . .
H8A H 0.492386 0.788427 0.500000 0.030 Uiso 1 2 calc R U P . .
H8B H 0.452577 0.826780 0.500000 0.030 Uiso 1 2 calc R U P . .
C10 C 0.39220(8) 0.72632(8) 0.500000 0.0158(3) Uani 1 2 d S T P . .
N5 N 0.6865(4) 0.7697(4) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
N2 N 0.6544(7) 0.9320(6) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
H2A H 0.612457 0.925443 0.500000 0.023 Uiso 0.5 2 calc R U P A 1
H2B H 0.689785 0.973995 0.500000 0.023 Uiso 0.5 2 calc R U P A 1
C8 C 0.62284(9) 0.76096(8) 0.500000 0.01908(15) Uani 1 2 d S TU P A .
C5 C 0.54958(8) 0.64341(7) 0.80972(9) 0.0253(3) Uani 1 1 d . . . . .
H5 H 0.564605 0.628088 0.852998 0.030 Uiso 1 1 calc R U . . .
C4 C 0.55417(9) 0.70864(7) 0.81375(9) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.571034 0.735806 0.859444 0.032 Uiso 1 1 calc R U . . .
C3 C 0.53335(8) 0.73297(7) 0.74890(9) 0.0222(2) Uani 1 1 d . . . . .
C7 C 0.6648(7) 0.8765(7) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
C1 C 0.50384(9) 0.62465(7) 0.68269(8) 0.0243(3) Uani 1 1 d . . . . .
H1 H 0.486404 0.595996 0.638146 0.029 Uiso 1 1 calc R U . . .
C2 C 0.50786(9) 0.68985(7) 0.68183(8) 0.0259(3) Uani 1 1 d . . . . .
H2 H 0.493776 0.704549 0.637215 0.031 Uiso 1 1 calc R U . . .
N3 N 0.7325(2) 0.8934(2) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
C9 C 0.7399(3) 0.8361(2) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
N10 N 0.80572(17) 0.84775(17) 0.500000 0.01908(15) Uani 0.5 2 d S TU P A 1
H10A H 0.813175 0.812927 0.500000 0.023 Uiso 0.5 2 calc R U P A 1
H10B H 0.840540 0.890020 0.500000 0.023 Uiso 0.5 2 calc R U P A 1
C9A C 0.7395(3) 0.8364(3) 0.5288(3) 0.0124(6) Uani 0.25 1 d . . P A -1
C7A C 0.6652(6) 0.8799(5) 0.5171(3) 0.0129(9) Uani 0.25 1 d . . P A -1
N5A N 0.6882(4) 0.7680(4) 0.5212(3) 0.0124(6) Uani 0.25 1 d . . P A -1
N2A N 0.6536(6) 0.9334(6) 0.5202(3) 0.0143(7) Uani 0.25 1 d . . P A -1
H2AA H 0.687744 0.974965 0.529772 0.017 Uiso 0.25 1 calc R U P A -1
H2AB H 0.612027 0.926564 0.512649 0.017 Uiso 0.25 1 calc R U P A -1
N3A N 0.7310(2) 0.8927(2) 0.5292(2) 0.0129(6) Uani 0.25 1 d . . P A -1
N10A N 0.8053(2) 0.8476(2) 0.5375(2) 0.0143(6) Uani 0.25 1 d . . P A -1
H10C H 0.839930 0.889670 0.543060 0.017 Uiso 0.25 1 calc R U P A -1
H10D H 0.812672 0.812734 0.537582 0.017 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0237(10) 7_556 ?
Cu1 N1 2.0237(10) . ?
Cu1 N1 2.0237(10) 4_665 ?
Cu1 N1 2.0237(10) 10_666 ?
Si1 F2 1.6819(9) 13_676 ?
Si1 F2 1.6820(9) . ?
Si1 F3 1.6788(10) 13_676 ?
Si1 F3 1.6788(10) . ?
Si1 F1 1.7051(14) . ?
Si1 F1 1.7051(14) 13_676 ?
N7 C8 1.352(2) . ?
N7 C7 1.323(14) . ?
N7 C7A 1.400(11) . ?
N9 C10 1.353(2) 3_565 ?
N9 C10 1.350(2) . ?
N1 C5 1.3432(18) . ?
N1 C1 1.3464(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.331(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.348(2) . ?
N5 C8 1.316(8) . ?
N5 C9 1.342(9) . ?
N5 C9A 1.428(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.350(11) . ?
N2 C7A 1.314(16) . ?
C8 N5A 1.414(7) . ?
C5 H5 0.9300 . ?
C5 C4 1.3893(18) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(2) . ?
C3 C3 1.484(2) 12_566 ?
C3 C2 1.399(2) . ?
C7 N3 1.344(14) . ?
C7 N2A 1.431(16) . ?
C7 N3A 1.406(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.3927(18) . ?
C2 H2 0.9300 . ?
N3 C9 1.349(6) . ?
N3 C9A 1.423(7) . ?
N3 C7A 1.388(13) . ?
C9 N10 1.338(6) . ?
C9 N5A 1.401(9) . ?
C9 N3A 1.439(6) . ?
C9 N10A 1.473(6) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.434(6) . ?
N10 N10A 0.632(4) . ?
C9A N5A 1.363(9) . ?
C9A N3A 1.341(6) . ?
C9A N10A 1.349(6) . ?
C7A N2A 1.323(11) . ?
C7A N3A 1.347(12) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 86.53(6) 7_556 4_665 ?
N1 Cu1 N1 86.53(6) 10_666 . ?
N1 Cu1 N1 93.62(6) 7_556 . ?
N1 Cu1 N1 175.92(7) 7_556 10_666 ?
N1 Cu1 N1 93.62(6) 4_665 10_666 ?
N1 Cu1 N1 175.92(7) 4_665 . ?
F2 Si1 F2 180.00(7) 13_676 . ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 . 13_676 ?
F3 Si1 F2 89.84(5) 13_676 . ?
F3 Si1 F2 90.16(5) . . ?
F3 Si1 F2 89.84(5) . 13_676 ?
F3 Si1 F2 90.16(5) 13_676 13_676 ?
F3 Si1 F3 180.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F1 90.0 . 13_676 ?
F1 Si1 F1 180.0 . 13_676 ?
C8 N7 C7A 114.6(4) . . ?
C7 N7 C8 112.9(5) . . ?
C7 N7 C7A 12.0(3) . . ?
C10 N9 C10 113.36(14) . 3_565 ?
C5 N1 Cu1 121.20(9) . . ?
C5 N1 C1 118.45(10) . . ?
C1 N1 Cu1 119.38(9) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.64(14) . 2_665 ?
N8 C10 N9 116.59(14) . . ?
N8 C10 N9 116.77(14) . 2_665 ?
C8 N5 C9 116.6(6) . . ?
C8 N5 C9A 114.4(6) . . ?
C9 N5 C9A 19.9(2) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 120.0 . . ?
C7A N2 H2B 118.4 . . ?
C7A N2 C7 12.7(2) . . ?
N7 C8 N5A 125.1(3) . . ?
N6 C8 N7 117.23(15) . . ?
N6 C8 N5A 115.4(3) . . ?
N5 C8 N7 124.8(4) . . ?
N5 C8 N6 117.9(4) . . ?
N5 C8 N5A 14.7(2) . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.52(13) . . ?
C4 C5 H5 118.7 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.46(13) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C3 122.01(15) . 12_566 ?
C4 C3 C2 118.03(11) . . ?
C2 C3 C3 119.85(15) . 12_566 ?
N7 C7 N2 116.7(11) . . ?
N7 C7 N3 128.8(9) . . ?
N7 C7 N2A 115.5(10) . . ?
N7 C7 N3A 125.6(8) . . ?
N2 C7 N2A 13.8(3) . . ?
N2 C7 N3A 113.2(10) . . ?
N3 C7 N2 114.6(11) . . ?
N3 C7 N2A 114.2(11) . . ?
N3 C7 N3A 20.5(3) . . ?
N3A C7 N2A 107.8(9) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.34(13) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.19(13) . . ?
C1 C2 H2 120.4 . . ?
C7 N3 C9 112.2(6) . . ?
C7 N3 C9A 110.6(6) . . ?
C7 N3 C7A 12.3(3) . . ?
C9 N3 C9A 19.95(18) . . ?
C9 N3 C7A 114.6(6) . . ?
C7A N3 C9A 108.4(5) . . ?
N5 C9 N3 124.6(6) . . ?
N5 C9 N5A 15.00(18) . . ?
N5 C9 N3A 121.2(5) . . ?
N5 C9 N10A 115.8(4) . . ?
N3 C9 N5A 125.9(5) . . ?
N3 C9 N3A 20.01(18) . . ?
N3 C9 N10A 113.8(4) . . ?
N10 C9 N5 118.9(5) . . ?
N10 C9 N3 116.5(4) . . ?
N10 C9 N5A 115.2(4) . . ?
N10 C9 N3A 115.9(4) . . ?
N10 C9 N10A 25.41(18) . . ?
N5A C9 N3A 116.7(4) . . ?
N5A C9 N10A 106.0(4) . . ?
N3A C9 N10A 104.4(3) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 19.80(18) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 118.3 . . ?
C9A N10 H10B 117.8 . . ?
N10A N10 C9 89.3(5) . . ?
N10A N10 H10A 90.3 . . ?
N10A N10 H10B 90.4 . . ?
N10A N10 C9A 69.5(5) . . ?
N5 C9A N10 107.5(4) . . ?
N3 C9A N5 113.4(4) . . ?
N3 C9A N10 106.3(4) . . ?
N5A C9A N5 14.7(2) . . ?
N5A C9A N3 123.1(4) . . ?
N5A C9A N10 111.6(5) . . ?
N3A C9A N5 122.1(5) . . ?
N3A C9A N3 20.25(19) . . ?
N3A C9A N10 116.1(4) . . ?
N3A C9A N5A 126.8(5) . . ?
N3A C9A N10A 117.6(4) . . ?
N10A C9A N5 118.4(5) . . ?
N10A C9A N3 117.1(4) . . ?
N10A C9A N10 26.0(2) . . ?
N10A C9A N5A 115.6(5) . . ?
N2 C7A N7 113.8(10) . . ?
N2 C7A N3 114.1(10) . . ?
N2 C7A N2A 14.9(2) . . ?
N2 C7A N3A 119.8(11) . . ?
N3 C7A N7 119.2(6) . . ?
N2A C7A N7 117.5(10) . . ?
N2A C7A N3 118.5(10) . . ?
N2A C7A N3A 118.3(9) . . ?
N3A C7A N7 124.2(7) . . ?
N3A C7A N3 20.7(3) . . ?
C9 N5A C8 106.9(4) . . ?
C9A N5A C8 112.4(5) . . ?
C9A N5A C9 20.2(2) . . ?
C7 N2A H2AA 122.3 . . ?
C7 N2A H2AB 116.4 . . ?
C7A N2A C7 11.5(3) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 103.6(5) . . ?
C9A N3A C7 111.8(6) . . ?
C9A N3A C9 19.7(2) . . ?
C9A N3A C7A 116.1(6) . . ?
C7A N3A C7 12.1(3) . . ?
C7A N3A C9 111.5(5) . . ?
C9 N10A H10C 119.6 . . ?
C9 N10A H10D 116.8 . . ?
N10 N10A C9 65.3(5) . . ?
N10 N10A C9A 84.4(5) . . ?
N10 N10A H10C 95.8 . . ?
N10 N10A H10D 89.8 . . ?
C9A N10A C9 19.2(2) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.42(13) . . . . ?
Cu1 N1 C1 C2 168.66(12) . . . . ?
N7 C8 N5A C9 -31.3(5) . . . . ?
N7 C8 N5A C9A -10.7(5) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -21.4(2) . . . . ?
N7 C7 N3 C7A -104(4) . . . . ?
N7 C7 N2A C7A 87(5) . . . . ?
N7 C7 N3A C9 43.2(5) . . . . ?
N7 C7 N3A C9A 24.4(6) . . . . ?
N7 C7 N3A C7A -89(4) . . . . ?
N7 C7A N2A C7 -74(5) . . . . ?
N7 C7A N3A C7 68(4) . . . . ?
N7 C7A N3A C9 17.1(7) . . . . ?
N7 C7A N3A C9A -3.8(7) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
N6 C8 N5A C9 166.4(2) . . . . ?
N6 C8 N5A C9A -173.0(3) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N5A C9 63(2) . . . . ?
N5 C8 N5A C9A 83(2) . . . . ?
N5 C9 N10 C9A -90.8(10) . . . . ?
N5 C9 N10 N10A -89.9(5) . . . . ?
N5 C9 N5A C8 -59(2) . . . . ?
N5 C9 N5A C9A -168(3) . . . . ?
N5 C9 N3A C7 -40.8(5) . . . . ?
N5 C9 N3A C9A 76.5(10) . . . . ?
N5 C9 N3A C7A -31.1(5) . . . . ?
N5 C9 N10A N10 103.4(6) . . . . ?
N5 C9 N10A C9A -77.6(10) . . . . ?
N5 C9A N5A C8 -66(2) . . . . ?
N5 C9A N5A C9 12(3) . . . . ?
N5 C9A N3A C7 1.2(6) . . . . ?
N5 C9A N3A C9 -67.3(9) . . . . ?
N5 C9A N3A C7A 13.6(7) . . . . ?
N5 C9A N10A C9 69.9(9) . . . . ?
N5 C9A N10A N10 70.8(6) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 158.6(2) . . . . ?
N2 C7 N3 C7A 76(4) . . . . ?
N2 C7 N2A C7A -174(7) . . . . ?
N2 C7 N3A C9 -161.5(4) . . . . ?
N2 C7 N3A C9A 179.7(4) . . . . ?
N2 C7 N3A C7A 67(4) . . . . ?
N2 C7A N2A C7 5(7) . . . . ?
N2 C7A N3A C7 -94(4) . . . . ?
N2 C7A N3A C9 -144.8(4) . . . . ?
N2 C7A N3A C9A -165.8(4) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N2A -164.7(3) . . . . ?
C8 N7 C7 N3A -25.5(5) . . . . ?
C8 N7 C7A N2 165.8(4) . . . . ?
C8 N7 C7A N3 26.6(6) . . . . ?
C8 N7 C7A N2A -178.2(4) . . . . ?
C8 N7 C7A N3A 2.9(6) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 100(2) . . . . ?
C8 N5 C9 N3A 23.5(3) . . . . ?
C8 N5 C9 N10A 151.5(2) . . . . ?
C8 N5 C9A N3 -42.9(4) . . . . ?
C8 N5 C9A N10 -160.0(2) . . . . ?
C8 N5 C9A N5A 91(2) . . . . ?
C8 N5 C9A N3A -22.2(5) . . . . ?
C8 N5 C9A N10A 174.2(3) . . . . ?
C5 N1 C1 C2 -0.2(2) . . . . ?
C5 C4 C3 C3 176.62(12) . . . 12_566 ?
C5 C4 C3 C2 0.5(2) . . . . ?
C4 C3 C2 C1 0.5(2) . . . . ?
C3 C3 C2 C1 -175.75(12) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N5A 18.0(3) . . . . ?
C7 N7 C7A N2 81(4) . . . . ?
C7 N7 C7A N3 -58(4) . . . . ?
C7 N7 C7A N2A 97(4) . . . . ?
C7 N7 C7A N3A -82(4) . . . . ?
C7 N2 C7A N7 -67(5) . . . . ?
C7 N2 C7A N3 74(5) . . . . ?
C7 N2 C7A N2A -175(6) . . . . ?
C7 N2 C7A N3A 97(5) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -18.3(3) . . . . ?
C7 N3 C9 N3A -86.8(9) . . . . ?
C7 N3 C9 N10A -152.0(2) . . . . ?
C7 N3 C9A N5 41.3(5) . . . . ?
C7 N3 C9A N10 159.1(3) . . . . ?
C7 N3 C9A N5A 28.7(6) . . . . ?
C7 N3 C9A N3A -78.7(10) . . . . ?
C7 N3 C9A N10A -175.4(4) . . . . ?
C7 N3 C7A N7 55(4) . . . . ?
C7 N3 C7A N2 -84(4) . . . . ?
C7 N3 C7A N2A -100(4) . . . . ?
C7 N3 C7A N3A 165(4) . . . . ?
C1 N1 C5 C4 1.2(2) . . . . ?
N3 C7 N2A C7A -80(5) . . . . ?
N3 C7 N3A C9 -63.2(9) . . . . ?
N3 C7 N3A C9A -82.0(9) . . . . ?
N3 C7 N3A C7A 165(5) . . . . ?
N3 C9 N10 C9A 89.2(10) . . . . ?
N3 C9 N10 N10A 90.1(5) . . . . ?
N3 C9 N5A C8 31.7(5) . . . . ?
N3 C9 N5A C9A -77.5(9) . . . . ?
N3 C9 N3A C7 65.4(9) . . . . ?
N3 C9 N3A C9A -177.4(15) . . . . ?
N3 C9 N3A C7A 75.0(10) . . . . ?
N3 C9 N10A N10 -102.0(5) . . . . ?
N3 C9 N10A C9A 77.0(10) . . . . ?
N3 C9A N5A C8 -14.5(6) . . . . ?
N3 C9A N5A C9 63.4(9) . . . . ?
N3 C9A N3A C7 71.0(9) . . . . ?
N3 C9A N3A C9 2.5(14) . . . . ?
N3 C9A N3A C7A 83.4(10) . . . . ?
N3 C9A N10A C9 -71.6(10) . . . . ?
N3 C9A N10A N10 -70.7(6) . . . . ?
N3 C7A N2A C7 82(5) . . . . ?
N3 C7A N3A C7 -14(4) . . . . ?
N3 C7A N3A C9 -65.4(8) . . . . ?
N3 C7A N3A C9A -86.4(9) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N5A -96(2) . . . . ?
C9 N5 C9A N3 58.2(9) . . . . ?
C9 N5 C9A N10 -59.0(9) . . . . ?
C9 N5 C9A N5A -168(3) . . . . ?
C9 N5 C9A N3A 78.9(10) . . . . ?
C9 N5 C9A N10A -84.7(10) . . . . ?
C9 N3 C9A N5 -57.4(9) . . . . ?
C9 N3 C9A N10 60.4(9) . . . . ?
C9 N3 C9A N5A -70.0(10) . . . . ?
C9 N3 C9A N3A -177.4(15) . . . . ?
C9 N3 C9A N10A 86.0(11) . . . . ?
C9 N3 C7A N7 -26.6(6) . . . . ?
C9 N3 C7A N2 -165.7(4) . . . . ?
C9 N3 C7A N2A 178.4(4) . . . . ?
C9 N3 C7A N3A 83.4(9) . . . . ?
C9 N10 C9A N5 59.6(9) . . . . ?
C9 N10 C9A N3 -62.0(9) . . . . ?
C9 N10 C9A N5A 74.6(9) . . . . ?
C9 N10 C9A N3A -81.1(10) . . . . ?
C9 N10 C9A N10A 179.0(12) . . . . ?
C9 N10 N10A C9A -0.3(4) . . . . ?
N10 C9 N5A C8 -166.5(2) . . . . ?
N10 C9 N5A C9A 84.4(10) . . . . ?
N10 C9 N3A C7 162.1(4) . . . . ?
N10 C9 N3A C9A -80.6(10) . . . . ?
N10 C9 N3A C7A 171.7(4) . . . . ?
N10 C9 N10A C9A 179.0(12) . . . . ?
N10 C9A N5A C8 -142.6(4) . . . . ?
N10 C9A N5A C9 -64.7(9) . . . . ?
N10 C9A N3A C7 135.7(4) . . . . ?
N10 C9A N3A C9 67.2(10) . . . . ?
N10 C9A N3A C7A 148.1(4) . . . . ?
N10 C9A N10A C9 -0.9(11) . . . . ?
C9A N5 C8 N7 21.9(3) . . . . ?
C9A N5 C8 N6 -158.1(3) . . . . ?
C9A N5 C8 N5A -74(2) . . . . ?
C9A N5 C9 N3 -88.5(10) . . . . ?
C9A N5 C9 N10 91.5(10) . . . . ?
C9A N5 C9 N5A 12(3) . . . . ?
C9A N5 C9 N3A -64.9(9) . . . . ?
C9A N5 C9 N10A 63.1(9) . . . . ?
C9A N3 C9 N5 89.2(10) . . . . ?
C9A N3 C9 N10 -90.8(10) . . . . ?
C9A N3 C9 N5A 70.9(9) . . . . ?
C9A N3 C9 N3A 2.5(14) . . . . ?
C9A N3 C9 N10A -62.8(9) . . . . ?
C9A N3 C7A N7 -47.0(5) . . . . ?
C9A N3 C7A N2 173.9(4) . . . . ?
C9A N3 C7A N2A 158.0(4) . . . . ?
C9A N3 C7A N3A 63.0(8) . . . . ?
C9A N10 N10A C9 0.3(4) . . . . ?
C7A N7 C8 N6 167.0(3) . . . . ?
C7A N7 C8 N5 -13.0(3) . . . . ?
C7A N7 C8 N5A 4.9(4) . . . . ?
C7A N7 C7 N2 -80(4) . . . . ?
C7A N7 C7 N3 100(4) . . . . ?
C7A N7 C7 N2A -64(4) . . . . ?
C7A N7 C7 N3A 75(4) . . . . ?
C7A N2 C7 N7 94(5) . . . . ?
C7A N2 C7 N3 -86(5) . . . . ?
C7A N2 C7 N2A 5(7) . . . . ?
C7A N2 C7 N3A -64(5) . . . . ?
C7A N3 C9 N5 13.2(2) . . . . ?
C7A N3 C9 N10 -166.8(2) . . . . ?
C7A N3 C9 N5A -5.2(4) . . . . ?
C7A N3 C9 N3A -73.6(9) . . . . ?
C7A N3 C9 N10A -138.9(4) . . . . ?
C7A N3 C9A N5 54.1(5) . . . . ?
C7A N3 C9A N10 171.9(3) . . . . ?
C7A N3 C9A N5A 41.5(6) . . . . ?
C7A N3 C9A N3A -65.9(9) . . . . ?
C7A N3 C9A N10A -162.5(4) . . . . ?
N5A C9 N10 C9A -74.5(9) . . . . ?
N5A C9 N10 N10A -73.5(6) . . . . ?
N5A C9 N3A C7 -57.1(5) . . . . ?
N5A C9 N3A C9A 60.1(9) . . . . ?
N5A C9 N3A C7A -47.5(5) . . . . ?
N5A C9 N10A N10 115.5(6) . . . . ?
N5A C9 N10A C9A -65.5(10) . . . . ?
N5A C9A N3A C7 -15.7(7) . . . . ?
N5A C9A N3A C9 -84.2(11) . . . . ?
N5A C9A N3A C7A -3.3(7) . . . . ?
N5A C9A N10A C9 86.1(10) . . . . ?
N5A C9A N10A N10 87.1(6) . . . . ?
N2A C7 N3 C9 164.9(3) . . . . ?
N2A C7 N3 C9A 143.5(5) . . . . ?
N2A C7 N3 C7A 61(4) . . . . ?
N2A C7 N3A C9 -175.0(5) . . . . ?
N2A C7 N3A C9A 166.2(5) . . . . ?
N2A C7 N3A C7A 53(4) . . . . ?
N2A C7A N3A C7 -111(5) . . . . ?
N2A C7A N3A C9 -161.8(4) . . . . ?
N2A C7A N3A C9A 177.2(5) . . . . ?
N3A C7 N3 C9 89.2(9) . . . . ?
N3A C7 N3 C9A 67.8(8) . . . . ?
N3A C7 N3 C7A -14(4) . . . . ?
N3A C7 N2A C7A -59(5) . . . . ?
N3A C9 N10 C9A 66.8(9) . . . . ?
N3A C9 N10 N10A 67.8(6) . . . . ?
N3A C9 N5A C8 52.5(4) . . . . ?
N3A C9 N5A C9A -56.6(9) . . . . ?
N3A C9 N10A N10 -120.7(6) . . . . ?
N3A C9 N10A C9A 58.3(9) . . . . ?
N3A C9A N5A C8 9.9(7) . . . . ?
N3A C9A N5A C9 87.8(11) . . . . ?
N3A C9A N10A C9 -94.4(11) . . . . ?
N3A C9A N10A N10 -93.5(6) . . . . ?
N3A C7A N2A C7 105(6) . . . . ?
N10A C9 N10 C9A -0.9(11) . . . . ?
N10A C9 N5A C8 168.2(3) . . . . ?
N10A C9 N5A C9A 59.1(9) . . . . ?
N10A C9 N3A C7 -173.7(4) . . . . ?
N10A C9 N3A C9A -56.4(9) . . . . ?
N10A C9 N3A C7A -164.1(5) . . . . ?
N10A N10 C9A N5 -119.4(6) . . . . ?
N10A N10 C9A N3 119.0(6) . . . . ?
N10A N10 C9A N5A -104.4(6) . . . . ?
N10A N10 C9A N3A 99.9(6) . . . . ?
N10A C9A N5A C8 -170.7(4) . . . . ?
N10A C9A N5A C9 -92.8(10) . . . . ?
N10A C9A N3A C7 164.9(4) . . . . ?
N10A C9A N3A C9 96.4(11) . . . . ?
N10A C9A N3A C7A 177.3(4) . . . . ?

_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 0.000 0.000 -0.971 1813.3 593.2 ?
2 0.333 0.667 0.250 84.9 21.1 ?
3 0.333 0.667 0.750 84.9 20.9 ?
4 0.667 0.333 0.250 84.9 21.4 ?
5 0.667 0.333 0.750 84.9 21.2 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.327
_oxdiff_exptl_absorpt_empirical_full_min 0.617
####################################################################### 
# 
# 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_210728_yamashita__autored_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2100385'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT780_210728_yamashita__autored 
;
PROBLEM: Coordinates do not Form a Properly Connected Set
RESPONSE: Coordinates Form a Properly Connected Set. Systematic error for disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.00424(17)
_cell_length_b                   22.00424(17)
_cell_length_c                   16.8320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7057.97(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40432
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.6350
_cell_measurement_theta_min      1.5430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.0718
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            180383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         21.811
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176737000
_diffrn_orient_matrix_UB_12      0.0106391000
_diffrn_orient_matrix_UB_13      -0.0140398000
_diffrn_orient_matrix_UB_21      0.0123865000
_diffrn_orient_matrix_UB_22      0.0067414000
_diffrn_orient_matrix_UB_23      0.0201419000
_diffrn_orient_matrix_UB_31      0.0020775000
_diffrn_orient_matrix_UB_32      -0.0176337000
_diffrn_orient_matrix_UB_33      -0.0007727000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5963
_reflns_number_total             6941
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.552
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6941
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.149
_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)+(0.0542P)²+5.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) = Uanis(N3) = Uanis(N10) = Uanis(N5) = Uanis(C8) = Uanis(N6) =
Uanis(C7) = Uanis(N7) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, C7A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N5(0.25) N2(0.25) H2A(0.25) H2B(0.25) C7(0.25) N3(0.25) C9(0.25)
 N10(0.25) H10A(0.25) H10B(0.25) C9A(0.25) C7A(0.25) N5A(0.25) N2A(0.25)
 H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25) H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N2A(H2AA,H2AB),
 N10A(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.01471(7) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.01287(11) Uani 1 4 d S T P . .
F2 F 0.44692(5) 0.91238(5) 0.500000 0.01704(18) Uani 1 2 d S T P . .
F3 F 0.57052(5) 0.98958(5) 0.500000 0.0234(2) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60114(8) 0.0236(2) Uani 1 2 d S T P . .
N7 N 0.60789(7) 0.81367(7) 0.500000 0.02028(15) Uani 1 2 d S TU P . .
N9 N 0.39717(7) 0.66765(7) 0.500000 0.0169(2) Uani 1 2 d S T P . .
N1 N 0.52430(6) 0.60165(5) 0.74573(7) 0.01904(18) Uani 1 1 d . . . . .
N6 N 0.56877(7) 0.69566(7) 0.500000 0.02028(15) Uani 1 2 d S TU P . .
H6A H 0.576077 0.660748 0.500000 0.024 Uiso 1 2 calc R U P A .
H6B H 0.526545 0.688350 0.500000 0.024 Uiso 1 2 calc R U P . .
N8 N 0.45301(7) 0.78798(7) 0.500000 0.0277(4) Uani 1 2 d S T P . .
H8A H 0.492358 0.788505 0.500000 0.033 Uiso 1 2 calc R U P . .
H8B H 0.452487 0.826795 0.500000 0.033 Uiso 1 2 calc R U P . .
C10 C 0.39218(8) 0.72632(8) 0.500000 0.0173(3) Uani 1 2 d S T P . .
N5 N 0.6860(4) 0.7695(4) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
N2 N 0.6535(7) 0.9314(6) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
H2A H 0.611328 0.924363 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
H2B H 0.688535 0.973545 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
C8 C 0.62281(9) 0.76102(8) 0.500000 0.02028(15) Uani 1 2 d S TU P A .
C5 C 0.54954(8) 0.64338(7) 0.80976(9) 0.0265(3) Uani 1 1 d . . . . .
H5 H 0.564483 0.628021 0.853070 0.032 Uiso 1 1 calc R U . . .
C4 C 0.55416(9) 0.70863(7) 0.81375(9) 0.0281(3) Uani 1 1 d . . . . .
H4 H 0.570962 0.735760 0.859485 0.034 Uiso 1 1 calc R U . . .
C3 C 0.53352(8) 0.73303(6) 0.74894(8) 0.0232(2) Uani 1 1 d . . . . .
C7 C 0.6645(8) 0.8766(7) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
C1 C 0.50412(8) 0.62480(7) 0.68276(8) 0.0256(3) Uani 1 1 d . . . . .
H1 H 0.486794 0.596233 0.638141 0.031 Uiso 1 1 calc R U . . .
C2 C 0.50822(9) 0.69000(7) 0.68193(8) 0.0271(3) Uani 1 1 d . . . . .
H2 H 0.494269 0.704755 0.637253 0.033 Uiso 1 1 calc R U . . .
N3 N 0.7322(2) 0.8933(2) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
C9 C 0.7398(3) 0.8363(2) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
N10 N 0.80552(17) 0.84753(16) 0.500000 0.02028(15) Uani 0.5 2 d S TU P A 1
H10A H 0.840502 0.889714 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
H10B H 0.812710 0.812547 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
C9A C 0.7396(3) 0.8364(3) 0.5289(3) 0.0141(6) Uani 0.25 1 d . . P A -1
C7A C 0.6653(7) 0.8797(6) 0.5168(3) 0.0140(9) Uani 0.25 1 d . . P A -1
N5A N 0.6887(4) 0.7685(4) 0.5210(3) 0.0142(6) Uani 0.25 1 d . . P A -1
N2A N 0.6544(6) 0.9341(5) 0.5204(3) 0.0156(7) Uani 0.25 1 d . . P A -1
H2AA H 0.688846 0.975407 0.530227 0.019 Uiso 0.25 1 calc R U P A -1
H2AB H 0.613011 0.927796 0.512918 0.019 Uiso 0.25 1 calc R U P A -1
N3A N 0.7313(2) 0.8929(2) 0.5290(2) 0.0140(5) Uani 0.25 1 d . . P A -1
N10A N 0.8053(2) 0.8477(2) 0.5377(2) 0.0154(6) Uani 0.25 1 d . . P A -1
H10C H 0.839895 0.889754 0.543128 0.018 Uiso 0.25 1 calc R U P A -1
H10D H 0.812704 0.812820 0.537856 0.018 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0243(9) . ?
Cu1 N1 2.0244(9) 10_666 ?
Cu1 N1 2.0244(9) 4_665 ?
Cu1 N1 2.0244(9) 7_556 ?
Si1 F2 1.6820(9) 13_676 ?
Si1 F2 1.6821(9) . ?
Si1 F3 1.6783(10) 13_676 ?
Si1 F3 1.6783(10) . ?
Si1 F1 1.7024(14) . ?
Si1 F1 1.7025(14) 13_676 ?
N7 C8 1.353(2) . ?
N7 C7 1.321(15) . ?
N7 C7A 1.397(12) . ?
N9 C10 1.353(2) 3_565 ?
N9 C10 1.349(2) . ?
N1 C5 1.3429(17) . ?
N1 C1 1.3439(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.331(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.348(2) . ?
N5 C8 1.307(8) . ?
N5 C9 1.350(9) . ?
N5 C9A 1.435(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.343(12) . ?
N2 C7A 1.318(17) . ?
C8 N5A 1.419(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.3892(17) . ?
C4 H4 0.9300 . ?
C4 C3 1.3890(19) . ?
C3 C3 1.485(2) 12_566 ?
C3 C2 1.3969(19) . ?
C7 N3 1.346(14) . ?
C7 N2A 1.430(17) . ?
C7 N3A 1.415(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.3918(17) . ?
C2 H2 0.9300 . ?
N3 C9 1.344(6) . ?
N3 C9A 1.425(7) . ?
N3 C7A 1.379(14) . ?
C9 N10 1.341(6) . ?
C9 N5A 1.392(9) . ?
C9 N3A 1.434(6) . ?
C9 N10A 1.478(6) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.431(6) . ?
N10 N10A 0.634(4) . ?
C9A N5A 1.353(9) . ?
C9A N3A 1.343(6) . ?
C9A N10A 1.349(6) . ?
C7A N2A 1.333(11) . ?
C7A N3A 1.347(13) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 175.93(6) . 4_665 ?
N1 Cu1 N1 93.61(6) 4_665 10_666 ?
N1 Cu1 N1 86.54(6) . 10_666 ?
N1 Cu1 N1 93.61(6) . 7_556 ?
N1 Cu1 N1 175.92(6) 7_556 10_666 ?
N1 Cu1 N1 86.53(6) 4_665 7_556 ?
F2 Si1 F2 180.0 13_676 . ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F3 Si1 F2 89.83(5) 13_676 . ?
F3 Si1 F2 89.83(5) . 13_676 ?
F3 Si1 F2 90.17(5) . . ?
F3 Si1 F2 90.17(5) 13_676 13_676 ?
F3 Si1 F3 180.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 13_676 ?
F1 Si1 F1 180.0 . 13_676 ?
C8 N7 C7A 114.3(5) . . ?
C7 N7 C8 113.2(6) . . ?
C7 N7 C7A 11.8(3) . . ?
C10 N9 C10 113.37(14) . 3_565 ?
C5 N1 Cu1 121.16(9) . . ?
C5 N1 C1 118.41(10) . . ?
C1 N1 Cu1 119.48(9) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.63(14) . 2_665 ?
N8 C10 N9 116.75(14) . 2_665 ?
N8 C10 N9 116.62(13) . . ?
C8 N5 C9 116.4(6) . . ?
C8 N5 C9A 114.5(6) . . ?
C9 N5 C9A 19.8(2) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 120.3 . . ?
C7A N2 H2B 118.2 . . ?
C7A N2 C7 12.4(2) . . ?
N7 C8 N5A 124.9(3) . . ?
N6 C8 N7 117.19(15) . . ?
N6 C8 N5A 115.7(3) . . ?
N5 C8 N7 125.1(4) . . ?
N5 C8 N6 117.7(4) . . ?
N5 C8 N5A 14.5(2) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.48(12) . . ?
C4 C5 H5 118.8 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.50(13) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C3 122.08(15) . 12_566 ?
C4 C3 C2 117.94(11) . . ?
C2 C3 C3 119.87(14) . 12_566 ?
N7 C7 N2 116.3(11) . . ?
N7 C7 N3 128.4(10) . . ?
N7 C7 N2A 116.5(11) . . ?
N7 C7 N3A 125.5(9) . . ?
N2 C7 N3 115.4(12) . . ?
N2 C7 N2A 13.9(3) . . ?
N2 C7 N3A 113.8(11) . . ?
N3 C7 N2A 113.5(11) . . ?
N3 C7 N3A 20.2(3) . . ?
N3A C7 N2A 107.1(9) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.36(13) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.28(12) . . ?
C1 C2 H2 120.4 . . ?
C7 N3 C9A 110.9(6) . . ?
C7 N3 C7A 12.1(3) . . ?
C9 N3 C7 112.5(7) . . ?
C9 N3 C9A 19.94(19) . . ?
C9 N3 C7A 114.5(6) . . ?
C7A N3 C9A 108.5(6) . . ?
N5 C9 N5A 15.03(17) . . ?
N5 C9 N3A 121.5(5) . . ?
N5 C9 N10A 115.7(4) . . ?
N3 C9 N5 124.5(6) . . ?
N3 C9 N5A 126.2(5) . . ?
N3 C9 N3A 19.95(18) . . ?
N3 C9 N10A 114.0(4) . . ?
N10 C9 N5 118.5(5) . . ?
N10 C9 N3 116.9(4) . . ?
N10 C9 N5A 114.6(4) . . ?
N10 C9 N3A 115.9(4) . . ?
N10 C9 N10A 25.40(18) . . ?
N5A C9 N3A 117.3(4) . . ?
N5A C9 N10A 105.6(4) . . ?
N3A C9 N10A 104.3(3) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 19.85(18) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 117.9 . . ?
C9A N10 H10B 118.2 . . ?
N10A N10 C9 89.5(5) . . ?
N10A N10 H10A 89.9 . . ?
N10A N10 H10B 90.5 . . ?
N10A N10 C9A 69.7(5) . . ?
N3 C9A N5 113.0(4) . . ?
N3 C9A N10 106.5(4) . . ?
N10 C9A N5 107.6(4) . . ?
N5A C9A N5 14.5(2) . . ?
N5A C9A N3 122.8(4) . . ?
N5A C9A N10 111.4(5) . . ?
N3A C9A N5 121.9(5) . . ?
N3A C9A N3 20.09(19) . . ?
N3A C9A N10 116.0(4) . . ?
N3A C9A N5A 127.0(5) . . ?
N3A C9A N10A 117.3(4) . . ?
N10A C9A N5 118.8(5) . . ?
N10A C9A N3 117.3(4) . . ?
N10A C9A N10 26.2(2) . . ?
N10A C9A N5A 115.7(5) . . ?
N2 C7A N7 112.9(10) . . ?
N2 C7A N3 114.8(10) . . ?
N2 C7A N2A 15.0(2) . . ?
N2 C7A N3A 120.2(11) . . ?
N3 C7A N7 119.7(7) . . ?
N2A C7A N7 118.0(10) . . ?
N2A C7A N3 117.8(10) . . ?
N2A C7A N3A 117.2(10) . . ?
N3A C7A N7 124.8(8) . . ?
N3A C7A N3 20.6(3) . . ?
C9 N5A C8 106.9(4) . . ?
C9A N5A C8 112.7(5) . . ?
C9A N5A C9 20.3(2) . . ?
C7 N2A H2AA 122.5 . . ?
C7 N2A H2AB 116.3 . . ?
C7A N2A C7 11.3(3) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 103.5(6) . . ?
C9A N3A C7 111.7(7) . . ?
C9A N3A C9 19.8(2) . . ?
C9A N3A C7A 115.6(6) . . ?
C7A N3A C7 11.7(3) . . ?
C7A N3A C9 110.8(5) . . ?
C9 N10A H10C 119.4 . . ?
C9 N10A H10D 117.0 . . ?
N10 N10A C9 65.1(5) . . ?
N10 N10A C9A 84.2(5) . . ?
N10 N10A H10C 96.2 . . ?
N10 N10A H10D 89.7 . . ?
C9A N10A C9 19.1(2) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.47(13) . . . . ?
Cu1 N1 C1 C2 168.69(12) . . . . ?
N7 C8 N5A C9 -31.0(5) . . . . ?
N7 C8 N5A C9A -10.2(5) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -21.4(2) . . . . ?
N7 C7 N3 C7A -102(5) . . . . ?
N7 C7 N2A C7A 88(6) . . . . ?
N7 C7 N3A C9 42.7(6) . . . . ?
N7 C7 N3A C9A 23.8(7) . . . . ?
N7 C7 N3A C7A -88(5) . . . . ?
N7 C7A N2A C7 -73(6) . . . . ?
N7 C7A N3A C7 70(5) . . . . ?
N7 C7A N3A C9 17.2(7) . . . . ?
N7 C7A N3A C9A -3.7(7) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N1 C1 C2 C3 -0.6(2) . . . . ?
N6 C8 N5A C9 166.5(2) . . . . ?
N6 C8 N5A C9A -172.8(3) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N5A C9 65(2) . . . . ?
N5 C8 N5A C9A 86(2) . . . . ?
N5 C9 N10 C9A -90.3(10) . . . . ?
N5 C9 N10 N10A -90.4(5) . . . . ?
N5 C9 N5A C8 -58(2) . . . . ?
N5 C9 N5A C9A -167(3) . . . . ?
N5 C9 N3A C7 -40.5(5) . . . . ?
N5 C9 N3A C9A 76.8(10) . . . . ?
N5 C9 N3A C7A -31.0(5) . . . . ?
N5 C9 N10A N10 102.8(6) . . . . ?
N5 C9 N10A C9A -77.1(10) . . . . ?
N5 C9A N5A C8 -65(2) . . . . ?
N5 C9A N5A C9 12(3) . . . . ?
N5 C9A N3A C7 1.5(6) . . . . ?
N5 C9A N3A C9 -67.0(9) . . . . ?
N5 C9A N3A C7A 13.6(6) . . . . ?
N5 C9A N10A C9 70.6(9) . . . . ?
N5 C9A N10A N10 70.5(6) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 158.6(2) . . . . ?
N2 C7 N3 C7A 78(5) . . . . ?
N2 C7 N2A C7A -179(7) . . . . ?
N2 C7 N3A C9 -161.9(4) . . . . ?
N2 C7 N3A C9A 179.2(4) . . . . ?
N2 C7 N3A C7A 68(5) . . . . ?
N2 C7A N2A C7 1(7) . . . . ?
N2 C7A N3A C7 -93(5) . . . . ?
N2 C7A N3A C9 -145.4(4) . . . . ?
N2 C7A N3A C9A -166.3(4) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N2A -164.4(4) . . . . ?
C8 N7 C7 N3A -25.1(5) . . . . ?
C8 N7 C7A N2 166.4(4) . . . . ?
C8 N7 C7A N3 26.4(6) . . . . ?
C8 N7 C7A N2A -177.9(4) . . . . ?
C8 N7 C7A N3A 2.7(6) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 101(2) . . . . ?
C8 N5 C9 N3A 23.6(3) . . . . ?
C8 N5 C9 N10A 151.6(2) . . . . ?
C8 N5 C9A N3 -42.6(4) . . . . ?
C8 N5 C9A N10 -159.9(2) . . . . ?
C8 N5 C9A N5A 93(2) . . . . ?
C8 N5 C9A N3A -22.2(6) . . . . ?
C8 N5 C9A N10A 174.2(3) . . . . ?
C5 N1 C1 C2 -0.3(2) . . . . ?
C5 C4 C3 C3 176.60(12) . . . 12_566 ?
C5 C4 C3 C2 0.4(2) . . . . ?
C4 C3 C2 C1 0.5(2) . . . . ?
C3 C3 C2 C1 -175.72(12) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N5A 17.7(3) . . . . ?
C7 N7 C7A N2 79(5) . . . . ?
C7 N7 C7A N3 -61(5) . . . . ?
C7 N7 C7A N2A 95(5) . . . . ?
C7 N7 C7A N3A -84(5) . . . . ?
C7 N2 C7A N7 -67(5) . . . . ?
C7 N2 C7A N3 76(5) . . . . ?
C7 N2 C7A N2A -179(7) . . . . ?
C7 N2 C7A N3A 98(6) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -18.3(2) . . . . ?
C7 N3 C9 N3A -87.8(10) . . . . ?
C7 N3 C9 N10A -152.0(2) . . . . ?
C7 N3 C9A N5 41.0(5) . . . . ?
C7 N3 C9A N10 159.0(3) . . . . ?
C7 N3 C9A N5A 28.9(6) . . . . ?
C7 N3 C9A N3A -79.7(10) . . . . ?
C7 N3 C9A N10A -175.2(4) . . . . ?
C7 N3 C7A N7 57(4) . . . . ?
C7 N3 C7A N2 -83(5) . . . . ?
C7 N3 C7A N2A -99(5) . . . . ?
C7 N3 C7A N3A 167(5) . . . . ?
C1 N1 C5 C4 1.3(2) . . . . ?
N3 C7 N2A C7A -79(6) . . . . ?
N3 C7 N3A C9 -62.9(9) . . . . ?
N3 C7 N3A C9A -81.8(10) . . . . ?
N3 C7 N3A C7A 167(5) . . . . ?
N3 C9 N10 C9A 89.7(10) . . . . ?
N3 C9 N10 N10A 89.6(5) . . . . ?
N3 C9 N5A C8 31.5(5) . . . . ?
N3 C9 N5A C9A -78.3(9) . . . . ?
N3 C9 N3A C7 64.6(9) . . . . ?
N3 C9 N3A C9A -178.1(16) . . . . ?
N3 C9 N3A C7A 74.1(10) . . . . ?
N3 C9 N10A N10 -102.6(5) . . . . ?
N3 C9 N10A C9A 77.4(10) . . . . ?
N3 C9A N5A C8 -14.8(6) . . . . ?
N3 C9A N5A C9 62.6(9) . . . . ?
N3 C9A N3A C7 70.3(9) . . . . ?
N3 C9A N3A C9 1.8(15) . . . . ?
N3 C9A N3A C7A 82.3(10) . . . . ?
N3 C9A N10A C9 -71.1(10) . . . . ?
N3 C9A N10A N10 -71.2(6) . . . . ?
N3 C7A N2A C7 83(6) . . . . ?
N3 C7A N3A C7 -13(5) . . . . ?
N3 C7A N3A C9 -65.2(8) . . . . ?
N3 C7A N3A C9A -86.1(10) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N5A -94(2) . . . . ?
C9 N5 C9A N3 57.6(9) . . . . ?
C9 N5 C9A N10 -59.8(9) . . . . ?
C9 N5 C9A N5A -167(3) . . . . ?
C9 N5 C9A N3A 77.9(10) . . . . ?
C9 N5 C9A N10A -85.6(11) . . . . ?
C9 N3 C9A N5 -57.4(9) . . . . ?
C9 N3 C9A N10 60.6(10) . . . . ?
C9 N3 C9A N5A -69.4(10) . . . . ?
C9 N3 C9A N3A -178.1(16) . . . . ?
C9 N3 C9A N10A 86.4(11) . . . . ?
C9 N3 C7A N7 -26.4(6) . . . . ?
C9 N3 C7A N2 -165.7(4) . . . . ?
C9 N3 C7A N2A 177.8(3) . . . . ?
C9 N3 C7A N3A 84.0(9) . . . . ?
C9 N10 C9A N5 60.2(9) . . . . ?
C9 N10 C9A N3 -61.3(9) . . . . ?
C9 N10 C9A N5A 75.0(10) . . . . ?
C9 N10 C9A N3A -80.4(10) . . . . ?
C9 N10 C9A N10A -180.0(12) . . . . ?
C9 N10 N10A C9A 0.0(4) . . . . ?
N10 C9 N5A C8 -166.5(2) . . . . ?
N10 C9 N5A C9A 83.8(10) . . . . ?
N10 C9 N3A C7 162.5(4) . . . . ?
N10 C9 N3A C9A -80.2(10) . . . . ?
N10 C9 N3A C7A 172.0(4) . . . . ?
N10 C9 N10A C9A -180.0(12) . . . . ?
N10 C9A N5A C8 -142.8(4) . . . . ?
N10 C9A N5A C9 -65.5(9) . . . . ?
N10 C9A N3A C7 136.0(4) . . . . ?
N10 C9A N3A C9 67.5(10) . . . . ?
N10 C9A N3A C7A 148.0(4) . . . . ?
N10 C9A N10A C9 0.0(11) . . . . ?
C9A N5 C8 N7 21.8(3) . . . . ?
C9A N5 C8 N6 -158.2(3) . . . . ?
C9A N5 C8 N5A -73(2) . . . . ?
C9A N5 C9 N3 -89.3(10) . . . . ?
C9A N5 C9 N10 90.7(10) . . . . ?
C9A N5 C9 N5A 12(2) . . . . ?
C9A N5 C9 N3A -65.8(9) . . . . ?
C9A N5 C9 N10A 62.2(9) . . . . ?
C9A N3 C9 N5 89.6(10) . . . . ?
C9A N3 C9 N10 -90.4(10) . . . . ?
C9A N3 C9 N5A 71.3(9) . . . . ?
C9A N3 C9 N3A 1.8(15) . . . . ?
C9A N3 C9 N10A -62.4(9) . . . . ?
C9A N3 C7A N7 -46.9(6) . . . . ?
C9A N3 C7A N2 173.8(4) . . . . ?
C9A N3 C7A N2A 157.4(4) . . . . ?
C9A N3 C7A N3A 63.5(9) . . . . ?
C9A N10 N10A C9 0.0(4) . . . . ?
C7A N7 C8 N6 167.2(3) . . . . ?
C7A N7 C8 N5 -12.8(3) . . . . ?
C7A N7 C8 N5A 4.9(4) . . . . ?
C7A N7 C7 N2 -82(5) . . . . ?
C7A N7 C7 N3 98(5) . . . . ?
C7A N7 C7 N2A -66(5) . . . . ?
C7A N7 C7 N3A 73(5) . . . . ?
C7A N2 C7 N7 95(6) . . . . ?
C7A N2 C7 N3 -85(6) . . . . ?
C7A N2 C7 N2A 1(7) . . . . ?
C7A N2 C7 N3A -63(5) . . . . ?
C7A N3 C9 N5 13.0(2) . . . . ?
C7A N3 C9 N10 -167.0(2) . . . . ?
C7A N3 C9 N5A -5.3(4) . . . . ?
C7A N3 C9 N3A -74.8(9) . . . . ?
C7A N3 C9 N10A -139.0(4) . . . . ?
C7A N3 C9A N5 53.6(5) . . . . ?
C7A N3 C9A N10 171.6(3) . . . . ?
C7A N3 C9A N5A 41.5(6) . . . . ?
C7A N3 C9A N3A -67.1(9) . . . . ?
C7A N3 C9A N10A -162.6(4) . . . . ?
N5A C9 N10 C9A -74.1(9) . . . . ?
N5A C9 N10 N10A -74.1(6) . . . . ?
N5A C9 N3A C7 -57.1(5) . . . . ?
N5A C9 N3A C9A 60.2(9) . . . . ?
N5A C9 N3A C7A -47.6(5) . . . . ?
N5A C9 N10A N10 114.7(6) . . . . ?
N5A C9 N10A C9A -65.2(10) . . . . ?
N5A C9A N3A C7 -15.0(7) . . . . ?
N5A C9A N3A C9 -83.5(11) . . . . ?
N5A C9A N3A C7A -2.9(7) . . . . ?
N5A C9A N10A C9 86.5(10) . . . . ?
N5A C9A N10A N10 86.5(6) . . . . ?
N2A C7 N3 C9 164.8(4) . . . . ?
N2A C7 N3 C9A 143.4(5) . . . . ?
N2A C7 N3 C7A 63(5) . . . . ?
N2A C7 N3A C9 -174.9(5) . . . . ?
N2A C7 N3A C9A 166.2(5) . . . . ?
N2A C7 N3A C7A 55(5) . . . . ?
N2A C7A N3A C7 -110(5) . . . . ?
N2A C7A N3A C9 -162.2(4) . . . . ?
N2A C7A N3A C9A 176.8(5) . . . . ?
N3A C7 N3 C9 89.6(9) . . . . ?
N3A C7 N3 C9A 68.2(9) . . . . ?
N3A C7 N3 C7A -13(5) . . . . ?
N3A C7 N2A C7A -58(6) . . . . ?
N3A C9 N10 C9A 67.4(9) . . . . ?
N3A C9 N10 N10A 67.4(6) . . . . ?
N3A C9 N5A C8 52.6(4) . . . . ?
N3A C9 N5A C9A -57.2(9) . . . . ?
N3A C9 N10A N10 -121.1(6) . . . . ?
N3A C9 N10A C9A 59.0(9) . . . . ?
N3A C9A N5A C8 9.3(7) . . . . ?
N3A C9A N5A C9 86.6(11) . . . . ?
N3A C9A N10A C9 -93.7(11) . . . . ?
N3A C9A N10A N10 -93.8(6) . . . . ?
N3A C7A N2A C7 106(6) . . . . ?
N10A C9 N10 C9A 0.0(11) . . . . ?
N10A C9 N5A C8 168.2(3) . . . . ?
N10A C9 N5A C9A 58.4(9) . . . . ?
N10A C9 N3A C7 -173.4(4) . . . . ?
N10A C9 N3A C9A -56.1(10) . . . . ?
N10A C9 N3A C7A -163.9(5) . . . . ?
N10A N10 C9A N5 -119.9(6) . . . . ?
N10A N10 C9A N3 118.7(6) . . . . ?
N10A N10 C9A N5A -105.0(6) . . . . ?
N10A N10 C9A N3A 99.6(6) . . . . ?
N10A C9A N5A C8 -171.0(4) . . . . ?
N10A C9A N5A C9 -93.7(11) . . . . ?
N10A C9A N3A C7 165.3(4) . . . . ?
N10A C9A N3A C9 96.8(12) . . . . ?
N10A C9A N3A C7A 177.4(4) . . . . ?

_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 0.000 0.000 -0.739 1822.7 588.9 ?
2 0.333 0.667 0.250 84.9 21.3 ?
3 0.333 0.667 0.750 84.9 21.1 ?
4 0.667 0.333 0.250 84.9 21.6 ?
5 0.667 0.333 0.750 84.9 21.4 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.230
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# 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_210728_yamashita__autored_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2100383'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT780_210728_yamashita__autored 
;
PROBLEM: Coordinates do not Form a Properly Connected Set
RESPONSE: Coordinates Form a Properly Connected Set. Systematic error for disorder.
;
# end Validation Reply Form

_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.00424(17)
_cell_length_b                   22.00424(17)
_cell_length_c                   16.8320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7057.97(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39027
_cell_measurement_temperature    50
_cell_measurement_theta_max      21.6470
_cell_measurement_theta_min      1.5450
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.1281
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            179186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         21.804
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      50
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0177020000
_diffrn_orient_matrix_UB_12      0.0106253000
_diffrn_orient_matrix_UB_13      -0.0140152000
_diffrn_orient_matrix_UB_21      0.0123515000
_diffrn_orient_matrix_UB_22      0.0068163000
_diffrn_orient_matrix_UB_23      0.0201964000
_diffrn_orient_matrix_UB_31      0.0021078000
_diffrn_orient_matrix_UB_32      -0.0176311000
_diffrn_orient_matrix_UB_33      -0.0006514000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5483
_reflns_number_total             6928
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.603
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.098
_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)+(0.0576P)²+5.1854P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(N6) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) = Uanis(N3) = Uanis(N10) = Uanis(N5) = Uanis(C8) = Uanis(N6) =
Uanis(C7) = Uanis(N7) = Uanis(C9)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, C7A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N5(0.25) N2(0.25) H2A(0.25) H2B(0.25) C7(0.25) N3(0.25) C9(0.25)
 N10(0.25) H10A(0.25) H10B(0.25) C9A(0.25) C7A(0.25) N5A(0.25) N2A(0.25)
 H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25) H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N2A(H2AA,H2AB),
 N10A(H10C,H10D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.750000 0.01464(7) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.01286(11) Uani 1 4 d S T P . .
F2 F 0.44699(5) 0.91241(5) 0.500000 0.01722(18) Uani 1 2 d S T P . .
F3 F 0.57063(5) 0.98967(5) 0.500000 0.0234(2) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60135(8) 0.0228(2) Uani 1 2 d S T P . .
N7 N 0.60787(7) 0.81351(7) 0.500000 0.02038(15) Uani 1 2 d S TU P . .
N9 N 0.39706(6) 0.66752(6) 0.500000 0.0171(2) Uani 1 2 d S T P . .
N1 N 0.52428(5) 0.60170(5) 0.74590(7) 0.01935(18) Uani 1 1 d . . . . .
N6 N 0.56877(7) 0.69556(7) 0.500000 0.02038(15) Uani 1 2 d S TU P . .
H6A H 0.576106 0.660670 0.500000 0.024 Uiso 1 2 calc R U P A .
H6B H 0.526534 0.688225 0.500000 0.024 Uiso 1 2 calc R U P . .
N8 N 0.45310(7) 0.78793(7) 0.500000 0.0266(3) Uani 1 2 d S T P . .
H8A H 0.452664 0.826794 0.500000 0.032 Uiso 1 2 calc R U P . .
H8B H 0.492400 0.788367 0.500000 0.032 Uiso 1 2 calc R U P . .
C10 C 0.39223(7) 0.72637(7) 0.500000 0.0163(2) Uani 1 2 d S T P . .
N5 N 0.6862(4) 0.7696(4) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
N2 N 0.6540(5) 0.9310(5) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
H2A H 0.612210 0.924741 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
H2B H 0.689625 0.972818 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
C8 C 0.62268(8) 0.76081(8) 0.500000 0.02038(15) Uani 1 2 d S TU P A .
C5 C 0.54958(8) 0.64339(6) 0.80987(9) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.564558 0.628045 0.853164 0.032 Uiso 1 1 calc R U . . .
C4 C 0.55420(8) 0.70857(7) 0.81378(9) 0.0285(3) Uani 1 1 d . . . . .
H4 H 0.571095 0.735771 0.859451 0.034 Uiso 1 1 calc R U . . .
C3 C 0.53335(8) 0.73296(6) 0.74880(8) 0.0232(2) Uani 1 1 d . . . . .
C7 C 0.6637(6) 0.8759(5) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
C1 C 0.50383(8) 0.62466(7) 0.68267(8) 0.0257(2) Uani 1 1 d . . . . .
H1 H 0.486507 0.596004 0.638112 0.031 Uiso 1 1 calc R U . . .
C2 C 0.50776(9) 0.68975(7) 0.68181(8) 0.0269(3) Uani 1 1 d . . . . .
H2 H 0.493548 0.704365 0.637235 0.032 Uiso 1 1 calc R U . . .
N3 N 0.7322(2) 0.8932(2) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
C9 C 0.7404(3) 0.8365(2) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
N10 N 0.80588(16) 0.84784(16) 0.500000 0.02038(15) Uani 0.5 2 d S TU P A 1
H10A H 0.840791 0.890064 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
H10B H 0.813197 0.812931 0.500000 0.024 Uiso 0.5 2 calc R U P A 1
C9A C 0.7392(3) 0.8360(3) 0.5288(3) 0.0138(6) Uani 0.25 1 d . . P A -1
C7A C 0.6660(5) 0.8803(4) 0.5173(3) 0.0135(9) Uani 0.25 1 d . . P A -1
N5A N 0.6885(4) 0.7681(4) 0.5209(2) 0.0139(6) Uani 0.25 1 d . . P A -1
N2A N 0.6541(5) 0.9344(4) 0.5199(2) 0.0150(7) Uani 0.25 1 d . . P A -1
H2AA H 0.688166 0.976085 0.528837 0.018 Uiso 0.25 1 calc R U P A -1
H2AB H 0.612339 0.927303 0.512715 0.018 Uiso 0.25 1 calc R U P A -1
N3A N 0.7317(2) 0.8932(2) 0.5288(2) 0.0142(5) Uani 0.25 1 d . . P A -1
N10A N 0.80505(19) 0.8475(2) 0.5374(2) 0.0156(6) Uani 0.25 1 d . . P A -1
H10C H 0.839571 0.889633 0.542588 0.019 Uiso 0.25 1 calc R U P A -1
H10D H 0.812514 0.812700 0.537808 0.019 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0255(9) . ?
Cu1 N1 2.0255(9) 10_666 ?
Cu1 N1 2.0255(9) 7_556 ?
Cu1 N1 2.0255(9) 4_665 ?
Si1 F2 1.6815(9) . ?
Si1 F2 1.6815(9) 13_676 ?
Si1 F3 1.6795(9) . ?
Si1 F3 1.6796(9) 13_676 ?
Si1 F1 1.7059(14) 13_676 ?
Si1 F1 1.7060(14) . ?
N7 C8 1.352(2) . ?
N7 C7 1.307(11) . ?
N7 C7A 1.414(8) . ?
N9 C10 1.3513(19) . ?
N9 C10 1.3508(19) 3_565 ?
N1 C5 1.3417(17) . ?
N1 C1 1.3481(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.329(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.3471(19) . ?
N5 C8 1.312(8) . ?
N5 C9 1.353(9) . ?
N5 C9A 1.423(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.331(10) . ?
N2 C7A 1.301(13) . ?
C8 N5A 1.420(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.3877(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.3934(18) . ?
C3 C3 1.484(2) 12_566 ?
C3 C2 1.3989(19) . ?
C7 N3 1.358(11) . ?
C7 N2A 1.444(12) . ?
C7 N3A 1.431(12) . ?
C1 H1 0.9300 . ?
C1 C2 1.3912(16) . ?
C2 H2 0.9300 . ?
N3 C9 1.346(6) . ?
N3 C9A 1.425(7) . ?
N3 C7A 1.369(11) . ?
C9 N10 1.334(6) . ?
C9 N5A 1.404(9) . ?
C9 N3A 1.438(6) . ?
C9 N10A 1.462(6) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.441(6) . ?
N10 N10A 0.630(4) . ?
C9A N5A 1.352(9) . ?
C9A N3A 1.348(6) . ?
C9A N10A 1.349(6) . ?
C7A N2A 1.341(9) . ?
C7A N3A 1.340(10) . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 93.64(6) . 7_556 ?
N1 Cu1 N1 176.10(6) 7_556 10_666 ?
N1 Cu1 N1 86.49(6) . 10_666 ?
N1 Cu1 N1 176.09(6) . 4_665 ?
N1 Cu1 N1 93.65(6) 4_665 10_666 ?
N1 Cu1 N1 86.49(6) 7_556 4_665 ?
F2 Si1 F2 180.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 . 13_676 ?
F3 Si1 F2 89.81(4) . 13_676 ?
F3 Si1 F2 89.81(4) 13_676 . ?
F3 Si1 F2 90.19(4) 13_676 13_676 ?
F3 Si1 F2 90.20(4) . . ?
F3 Si1 F3 180.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F1 Si1 F1 180.0 13_676 . ?
C8 N7 C7A 114.2(4) . . ?
C7 N7 C8 113.4(5) . . ?
C7 N7 C7A 11.9(2) . . ?
C10 N9 C10 113.54(13) 3_565 . ?
C5 N1 Cu1 121.20(8) . . ?
C5 N1 C1 118.66(10) . . ?
C1 N1 Cu1 119.19(8) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.46(13) 2_665 . ?
N8 C10 N9 116.65(12) . . ?
N8 C10 N9 116.89(12) . 2_665 ?
C8 N5 C9 117.1(6) . . ?
C8 N5 C9A 114.6(6) . . ?
C9 N5 C9A 19.9(2) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 121.5 . . ?
C7A N2 H2B 116.9 . . ?
C7A N2 C7 13.1(2) . . ?
N7 C8 N5A 124.9(3) . . ?
N6 C8 N7 117.31(14) . . ?
N6 C8 N5A 115.6(3) . . ?
N5 C8 N7 124.7(4) . . ?
N5 C8 N6 118.0(4) . . ?
N5 C8 N5A 14.5(2) . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C4 122.38(12) . . ?
C4 C5 H5 118.8 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.53(12) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C3 121.88(14) . 12_566 ?
C4 C3 C2 117.97(11) . . ?
C2 C3 C3 120.03(13) . 12_566 ?
N7 C7 N2 117.5(9) . . ?
N7 C7 N3 128.5(8) . . ?
N7 C7 N2A 117.1(9) . . ?
N7 C7 N3A 126.0(7) . . ?
N2 C7 N3 113.9(9) . . ?
N2 C7 N2A 13.4(2) . . ?
N2 C7 N3A 112.3(8) . . ?
N3 C7 N2A 112.8(8) . . ?
N3 C7 N3A 19.8(2) . . ?
N3A C7 N2A 106.5(7) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.23(12) . . ?
C2 C1 H1 118.9 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.23(12) . . ?
C1 C2 H2 120.4 . . ?
C7 N3 C9A 110.3(5) . . ?
C7 N3 C7A 12.7(2) . . ?
C9 N3 C7 112.6(6) . . ?
C9 N3 C9A 19.89(18) . . ?
C9 N3 C7A 115.4(5) . . ?
C7A N3 C9A 108.5(5) . . ?
N5 C9 N5A 14.85(17) . . ?
N5 C9 N3A 121.1(5) . . ?
N5 C9 N10A 115.8(4) . . ?
N3 C9 N5 123.7(5) . . ?
N3 C9 N5A 125.4(5) . . ?
N3 C9 N3A 19.69(17) . . ?
N3 C9 N10A 114.6(4) . . ?
N10 C9 N5 119.0(5) . . ?
N10 C9 N3 117.3(4) . . ?
N10 C9 N5A 115.1(4) . . ?
N10 C9 N3A 116.0(4) . . ?
N10 C9 N10A 25.54(17) . . ?
N5A C9 N3A 117.1(4) . . ?
N5A C9 N10A 105.8(3) . . ?
N3A C9 N10A 104.6(3) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 19.64(18) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 118.3 . . ?
C9A N10 H10B 117.9 . . ?
N10A N10 C9 88.6(5) . . ?
N10A N10 H10A 91.0 . . ?
N10A N10 H10B 90.4 . . ?
N10A N10 C9A 68.9(5) . . ?
N5 C9A N3 113.3(4) . . ?
N5 C9A N10 107.9(4) . . ?
N3 C9A N10 106.0(4) . . ?
N5A C9A N5 14.6(2) . . ?
N5A C9A N3 123.3(5) . . ?
N5A C9A N10 111.7(4) . . ?
N3A C9A N5 122.6(5) . . ?
N3A C9A N3 19.87(18) . . ?
N3A C9A N10 114.9(4) . . ?
N3A C9A N5A 127.9(5) . . ?
N3A C9A N10A 116.5(4) . . ?
N10A C9A N5 118.7(5) . . ?
N10A C9A N3 116.8(4) . . ?
N10A C9A N10 25.85(19) . . ?
N10A C9A N5A 115.6(5) . . ?
N2 C7A N7 112.3(8) . . ?
N2 C7A N3 115.2(8) . . ?
N2 C7A N2A 14.84(18) . . ?
N2 C7A N3A 120.6(8) . . ?
N3 C7A N7 119.2(5) . . ?
N2A C7A N7 116.9(8) . . ?
N2A C7A N3 118.9(7) . . ?
N3A C7A N7 124.7(6) . . ?
N3A C7A N3 20.6(2) . . ?
N3A C7A N2A 118.4(7) . . ?
C9 N5A C8 107.2(4) . . ?
C9A N5A C8 112.3(5) . . ?
C9A N5A C9 20.1(2) . . ?
C7 N2A H2AA 123.6 . . ?
C7 N2A H2AB 115.2 . . ?
C7A N2A C7 11.7(3) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 103.3(5) . . ?
C9A N3A C7 110.5(5) . . ?
C9A N3A C9 19.7(2) . . ?
C7A N3A C7 12.0(3) . . ?
C7A N3A C9 111.4(4) . . ?
C7A N3A C9A 115.1(5) . . ?
C9 N10A H10C 119.0 . . ?
C9 N10A H10D 117.3 . . ?
N10 N10A C9 65.9(5) . . ?
N10 N10A C9A 85.2(5) . . ?
N10 N10A H10C 94.8 . . ?
N10 N10A H10D 90.0 . . ?
C9A N10A C9 19.3(2) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.55(12) . . . . ?
Cu1 N1 C1 C2 168.65(11) . . . . ?
N7 C8 N5A C9 -30.8(4) . . . . ?
N7 C8 N5A C9A -10.1(5) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -21.2(2) . . . . ?
N7 C7 N3 C7A -105(3) . . . . ?
N7 C7 N2A C7A 94(4) . . . . ?
N7 C7 N3A C9 42.1(5) . . . . ?
N7 C7 N3A C9A 22.9(6) . . . . ?
N7 C7 N3A C7A -92(3) . . . . ?
N7 C7A N2A C7 -67(4) . . . . ?
N7 C7A N3A C7 65(3) . . . . ?
N7 C7A N3A C9 16.3(6) . . . . ?
N7 C7A N3A C9A -4.8(7) . . . . ?
N1 C5 C4 C3 -1.3(2) . . . . ?
N1 C1 C2 C3 -0.4(2) . . . . ?
N6 C8 N5A C9 166.5(2) . . . . ?
N6 C8 N5A C9A -172.7(3) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N5A C9 63(2) . . . . ?
N5 C8 N5A C9A 84(2) . . . . ?
N5 C9 N10 C9A -89.4(10) . . . . ?
N5 C9 N10 N10A -89.7(5) . . . . ?
N5 C9 N5A C8 -58(2) . . . . ?
N5 C9 N5A C9A -166(3) . . . . ?
N5 C9 N3A C7 -39.5(4) . . . . ?
N5 C9 N3A C9A 74.7(10) . . . . ?
N5 C9 N3A C7A -30.2(5) . . . . ?
N5 C9 N10A N10 103.7(6) . . . . ?
N5 C9 N10A C9A -76.0(10) . . . . ?
N5 C9A N5A C8 -65(2) . . . . ?
N5 C9A N5A C9 14(3) . . . . ?
N5 C9A N3A C7 2.6(6) . . . . ?
N5 C9A N3A C9 -68.8(10) . . . . ?
N5 C9A N3A C7A 14.7(6) . . . . ?
N5 C9A N10A C9 71.3(9) . . . . ?
N5 C9A N10A N10 71.0(6) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 158.8(2) . . . . ?
N2 C7 N3 C7A 75(3) . . . . ?
N2 C7 N2A C7A -171(5) . . . . ?
N2 C7 N3A C9 -161.6(3) . . . . ?
N2 C7 N3A C9A 179.3(4) . . . . ?
N2 C7 N3A C7A 65(3) . . . . ?
N2 C7A N2A C7 8(5) . . . . ?
N2 C7A N3A C7 -96(4) . . . . ?
N2 C7A N3A C9 -144.9(4) . . . . ?
N2 C7A N3A C9A -165.9(4) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N2A -164.9(3) . . . . ?
C8 N7 C7 N3A -24.8(4) . . . . ?
C8 N7 C7A N2 166.0(3) . . . . ?
C8 N7 C7A N3 26.9(5) . . . . ?
C8 N7 C7A N2A -178.5(3) . . . . ?
C8 N7 C7A N3A 3.5(6) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 102(2) . . . . ?
C8 N5 C9 N3A 23.2(2) . . . . ?
C8 N5 C9 N10A 151.4(2) . . . . ?
C8 N5 C9A N3 -42.9(4) . . . . ?
C8 N5 C9A N10 -160.0(2) . . . . ?
C8 N5 C9A N5A 93(2) . . . . ?
C8 N5 C9A N3A -22.9(5) . . . . ?
C8 N5 C9A N10A 174.3(3) . . . . ?
C5 N1 C1 C2 -0.3(2) . . . . ?
C5 C4 C3 C3 176.51(11) . . . 12_566 ?
C5 C4 C3 C2 0.5(2) . . . . ?
C4 C3 C2 C1 0.3(2) . . . . ?
C3 C3 C2 C1 -175.76(11) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N5A 17.6(2) . . . . ?
C7 N7 C7A N2 77(4) . . . . ?
C7 N7 C7A N3 -62(4) . . . . ?
C7 N7 C7A N2A 93(4) . . . . ?
C7 N7 C7A N3A -85(4) . . . . ?
C7 N2 C7A N7 -61(4) . . . . ?
C7 N2 C7A N3 80(4) . . . . ?
C7 N2 C7A N2A -172(5) . . . . ?
C7 N2 C7A N3A 103(4) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -17.9(2) . . . . ?
C7 N3 C9 N3A -88.9(10) . . . . ?
C7 N3 C9 N10A -151.7(2) . . . . ?
C7 N3 C9A N5 41.1(4) . . . . ?
C7 N3 C9A N10 159.3(3) . . . . ?
C7 N3 C9A N5A 28.9(5) . . . . ?
C7 N3 C9A N3A -81.1(10) . . . . ?
C7 N3 C9A N10A -175.4(3) . . . . ?
C7 N3 C7A N7 53(3) . . . . ?
C7 N3 C7A N2 -85(3) . . . . ?
C7 N3 C7A N2A -101(3) . . . . ?
C7 N3 C7A N3A 165(3) . . . . ?
C1 N1 C5 C4 1.2(2) . . . . ?
N3 C7 N2A C7A -73(4) . . . . ?
N3 C7 N3A C9 -62.6(9) . . . . ?
N3 C7 N3A C9A -81.8(10) . . . . ?
N3 C7 N3A C7A 164(4) . . . . ?
N3 C9 N10 C9A 90.6(10) . . . . ?
N3 C9 N10 N10A 90.3(5) . . . . ?
N3 C9 N5A C8 31.0(4) . . . . ?
N3 C9 N5A C9A -77.2(9) . . . . ?
N3 C9 N3A C7 64.2(10) . . . . ?
N3 C9 N3A C9A 178.3(16) . . . . ?
N3 C9 N3A C7A 73.4(10) . . . . ?
N3 C9 N10A N10 -102.3(5) . . . . ?
N3 C9 N10A C9A 78.0(10) . . . . ?
N3 C9A N5A C8 -15.0(6) . . . . ?
N3 C9A N5A C9 63.9(10) . . . . ?
N3 C9A N3A C7 69.9(9) . . . . ?
N3 C9A N3A C9 -1.5(15) . . . . ?
N3 C9A N3A C7A 81.9(10) . . . . ?
N3 C9A N10A C9 -70.3(10) . . . . ?
N3 C9A N10A N10 -70.5(6) . . . . ?
N3 C7A N2A C7 88(4) . . . . ?
N3 C7A N3A C7 -16(4) . . . . ?
N3 C7A N3A C9 -64.6(9) . . . . ?
N3 C7A N3A C9A -85.7(10) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N5A -96(2) . . . . ?
C9 N5 C9A N3 58.8(9) . . . . ?
C9 N5 C9A N10 -58.3(9) . . . . ?
C9 N5 C9A N5A -165(3) . . . . ?
C9 N5 C9A N3A 78.8(11) . . . . ?
C9 N5 C9A N10A -84.0(10) . . . . ?
C9 N3 C9A N5 -59.4(10) . . . . ?
C9 N3 C9A N10 58.8(9) . . . . ?
C9 N3 C9A N5A -71.6(11) . . . . ?
C9 N3 C9A N3A 178.4(16) . . . . ?
C9 N3 C9A N10A 84.1(10) . . . . ?
C9 N3 C7A N7 -27.2(5) . . . . ?
C9 N3 C7A N2 -165.1(3) . . . . ?
C9 N3 C7A N2A 178.7(3) . . . . ?
C9 N3 C7A N3A 84.4(9) . . . . ?
C9 N10 C9A N5 60.9(9) . . . . ?
C9 N10 C9A N3 -60.8(9) . . . . ?
C9 N10 C9A N5A 76.0(10) . . . . ?
C9 N10 C9A N3A -79.8(10) . . . . ?
C9 N10 C9A N10A -179.7(12) . . . . ?
C9 N10 N10A C9A 0.1(4) . . . . ?
N10 C9 N5A C8 -166.6(2) . . . . ?
N10 C9 N5A C9A 85.3(10) . . . . ?
N10 C9 N3A C7 163.0(3) . . . . ?
N10 C9 N3A C9A -82.8(10) . . . . ?
N10 C9 N3A C7A 172.3(3) . . . . ?
N10 C9 N10A C9A -179.7(12) . . . . ?
N10 C9A N5A C8 -143.0(4) . . . . ?
N10 C9A N5A C9 -64.1(9) . . . . ?
N10 C9A N3A C7 137.1(4) . . . . ?
N10 C9A N3A C9 65.6(9) . . . . ?
N10 C9A N3A C7A 149.1(4) . . . . ?
N10 C9A N10A C9 0.2(11) . . . . ?
C9A N5 C8 N7 22.0(3) . . . . ?
C9A N5 C8 N6 -158.0(3) . . . . ?
C9A N5 C8 N5A -74(2) . . . . ?
C9A N5 C9 N3 -87.9(10) . . . . ?
C9A N5 C9 N10 92.1(10) . . . . ?
C9A N5 C9 N5A 14(3) . . . . ?
C9A N5 C9 N3A -64.8(9) . . . . ?
C9A N5 C9 N10A 63.4(9) . . . . ?
C9A N3 C9 N5 87.3(10) . . . . ?
C9A N3 C9 N10 -92.7(10) . . . . ?
C9A N3 C9 N5A 69.4(9) . . . . ?
C9A N3 C9 N3A -1.6(15) . . . . ?
C9A N3 C9 N10A -64.3(9) . . . . ?
C9A N3 C7A N7 -47.3(5) . . . . ?
C9A N3 C7A N2 174.7(4) . . . . ?
C9A N3 C7A N2A 158.6(4) . . . . ?
C9A N3 C7A N3A 64.3(9) . . . . ?
C9A N10 N10A C9 -0.1(4) . . . . ?
C7A N7 C8 N6 167.0(2) . . . . ?
C7A N7 C8 N5 -13.0(2) . . . . ?
C7A N7 C8 N5A 4.6(3) . . . . ?
C7A N7 C7 N2 -84(4) . . . . ?
C7A N7 C7 N3 96(4) . . . . ?
C7A N7 C7 N2A -68(4) . . . . ?
C7A N7 C7 N3A 72(4) . . . . ?
C7A N2 C7 N7 100(4) . . . . ?
C7A N2 C7 N3 -80(4) . . . . ?
C7A N2 C7 N2A 8(5) . . . . ?
C7A N2 C7 N3A -58(4) . . . . ?
C7A N3 C9 N5 13.6(2) . . . . ?
C7A N3 C9 N10 -166.4(2) . . . . ?
C7A N3 C9 N5A -4.3(3) . . . . ?
C7A N3 C9 N3A -75.3(9) . . . . ?
C7A N3 C9 N10A -138.1(3) . . . . ?
C7A N3 C9A N5 54.4(4) . . . . ?
C7A N3 C9A N10 172.6(3) . . . . ?
C7A N3 C9A N5A 42.2(5) . . . . ?
C7A N3 C9A N3A -67.8(9) . . . . ?
C7A N3 C9A N10A -162.0(4) . . . . ?
N5A C9 N10 C9A -73.3(9) . . . . ?
N5A C9 N10 N10A -73.6(6) . . . . ?
N5A C9 N3A C7 -55.9(4) . . . . ?
N5A C9 N3A C9A 58.3(9) . . . . ?
N5A C9 N3A C7A -46.6(5) . . . . ?
N5A C9 N10A N10 115.5(6) . . . . ?
N5A C9 N10A C9A -64.3(10) . . . . ?
N5A C9A N3A C7 -14.1(6) . . . . ?
N5A C9A N3A C9 -85.6(11) . . . . ?
N5A C9A N3A C7A -2.1(7) . . . . ?
N5A C9A N10A C9 87.3(10) . . . . ?
N5A C9A N10A N10 87.1(6) . . . . ?
N2A C7 N3 C9 165.4(3) . . . . ?
N2A C7 N3 C9A 144.2(4) . . . . ?
N2A C7 N3 C7A 60(3) . . . . ?
N2A C7 N3A C9 -174.4(4) . . . . ?
N2A C7 N3A C9A 166.4(4) . . . . ?
N2A C7 N3A C7A 52(3) . . . . ?
N2A C7A N3A C7 -113(4) . . . . ?
N2A C7A N3A C9 -161.7(4) . . . . ?
N2A C7A N3A C9A 177.2(4) . . . . ?
N3A C7 N3 C9 90.4(10) . . . . ?
N3A C7 N3 C9A 69.2(9) . . . . ?
N3A C7 N3 C7A -15(3) . . . . ?
N3A C7 N2A C7A -53(4) . . . . ?
N3A C9 N10 C9A 68.6(9) . . . . ?
N3A C9 N10 N10A 68.3(6) . . . . ?
N3A C9 N5A C8 52.0(4) . . . . ?
N3A C9 N5A C9A -56.2(9) . . . . ?
N3A C9 N10A N10 -120.3(6) . . . . ?
N3A C9 N10A C9A 60.0(9) . . . . ?
N3A C9A N5A C8 8.9(7) . . . . ?
N3A C9A N5A C9 87.8(11) . . . . ?
N3A C9A N10A C9 -92.5(11) . . . . ?
N3A C9A N10A N10 -92.8(6) . . . . ?
N3A C7A N2A C7 111(4) . . . . ?
N10A C9 N10 C9A 0.2(11) . . . . ?
N10A C9 N5A C8 168.0(3) . . . . ?
N10A C9 N5A C9A 59.8(9) . . . . ?
N10A C9 N3A C7 -172.5(4) . . . . ?
N10A C9 N3A C9A -58.3(9) . . . . ?
N10A C9 N3A C7A -163.3(4) . . . . ?
N10A N10 C9A N5 -119.3(6) . . . . ?
N10A N10 C9A N3 118.9(6) . . . . ?
N10A N10 C9A N5A -104.3(6) . . . . ?
N10A N10 C9A N3A 99.9(6) . . . . ?
N10A C9A N5A C8 -171.0(4) . . . . ?
N10A C9A N5A C9 -92.0(10) . . . . ?
N10A C9A N3A C7 165.7(4) . . . . ?
N10A C9A N3A C9 94.3(11) . . . . ?
N10A C9A N3A C7A 177.8(4) . . . . ?

_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 0.000 0.000 -0.755 1809.8 574.0 ?
2 0.333 0.667 0.250 84.5 20.1 ?
3 0.333 0.667 0.750 84.5 19.8 ?
4 0.667 0.333 0.250 84.5 20.4 ?
5 0.667 0.333 0.750 84.5 20.1 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.646
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_210728_yamashita__autored_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2100382'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.0326(2)
_cell_length_b                   22.0326(2)
_cell_length_c                   17.1446(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7207.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29919
_cell_measurement_temperature    300
_cell_measurement_theta_max      21.3650
_cell_measurement_theta_min      1.5120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.0768
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            184503
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         21.800
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0106211000
_diffrn_orient_matrix_UB_12      -0.0070128000
_diffrn_orient_matrix_UB_13      -0.0138013000
_diffrn_orient_matrix_UB_21      0.0067816000
_diffrn_orient_matrix_UB_22      -0.0056178000
_diffrn_orient_matrix_UB_23      0.0197431000
_diffrn_orient_matrix_UB_31      -0.0176111000
_diffrn_orient_matrix_UB_32      -0.0197022000
_diffrn_orient_matrix_UB_33      -0.0007218000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5483
_reflns_number_total             7087
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.158
_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)+(0.0685P)²+2.8830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N3) = Uanis(C7) = Uanis(N2)
Uanis(C8) = Uanis(N5) = Uanis(C9) = Uanis(N10)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, N7A, C8A, C7A, N6A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N7(0.25) N6(0.25) H6A(0.25) H6B(0.25) N5(0.25) N2(0.25) H2A(0.25)
 H2B(0.25) C8(0.25) C7(0.25) N3(0.25) C9(0.25) N10(0.25) H10A(0.25) H10B(0.25)
 C9A(0.25) N7A(0.25) C8A(0.25) C7A(0.25) N6A(0.25) H6AA(0.25) H6AB(0.25)
 N5A(0.25) N2A(0.25) H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25)
 H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N6A(H6AA,H6AB),
 N2A(H2AA,H2AB), N10A(H10C,H10D)
;
_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 0.750000 0.02920(10) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.02363(14) Uani 1 4 d S T P . .
F2 F 0.44700(6) 0.91283(5) 0.500000 0.0368(3) Uani 1 2 d S T P . .
F3 F 0.57005(6) 0.98968(7) 0.500000 0.0485(4) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.59935(11) 0.0459(4) Uani 1 2 d S T P . .
N7 N 0.6051(8) 0.8147(7) 0.500000 0.041(3) Uani 0.5 2 d S TU P A 1
N9 N 0.39745(8) 0.66852(8) 0.500000 0.0355(4) Uani 1 2 d S T P . .
N1 N 0.52428(6) 0.60178(6) 0.74639(8) 0.0329(2) Uani 1 1 d . . . . .
N6 N 0.5661(9) 0.6992(7) 0.500000 0.049(3) Uani 0.5 2 d S TU P A 1
H6A H 0.524164 0.692561 0.500000 0.059 Uiso 0.5 2 calc R U P A 1
H6B H 0.572718 0.663898 0.500000 0.059 Uiso 0.5 2 calc R U P A 1
N8 N 0.45190(9) 0.78811(9) 0.500000 0.0535(6) Uani 1 2 d S T P . .
H8A H 0.491381 0.789023 0.500000 0.064 Uiso 1 2 calc R U P . .
H8B H 0.450979 0.826671 0.500000 0.064 Uiso 1 2 calc R U P . .
C10 C 0.39159(10) 0.72637(9) 0.500000 0.0337(4) Uani 1 2 d S T P . .
N5 N 0.6851(5) 0.7691(5) 0.500000 0.0340(7) Uani 0.5 2 d S TU P A 1
N2 N 0.6552(9) 0.9332(8) 0.500000 0.051(4) Uani 0.5 2 d S TU P A 1
H2A H 0.613926 0.928315 0.500000 0.061 Uiso 0.5 2 calc R U P A 1
H2B H 0.691531 0.974461 0.500000 0.061 Uiso 0.5 2 calc R U P A 1
C8 C 0.6198(6) 0.7630(6) 0.500000 0.0340(7) Uani 0.5 2 d S TU P A 1
C5 C 0.54768(9) 0.64265(8) 0.80965(10) 0.0428(4) Uani 1 1 d . . . . .
H5 H 0.561175 0.626698 0.852853 0.051 Uiso 1 1 calc R U . . .
C4 C 0.55265(11) 0.70796(8) 0.81342(10) 0.0450(4) Uani 1 1 d . . . . .
H4 H 0.568203 0.734462 0.858841 0.054 Uiso 1 1 calc R U . . .
C3 C 0.53425(9) 0.73346(7) 0.74891(9) 0.0371(3) Uani 1 1 d . . . . .
C7 C 0.6625(8) 0.8789(8) 0.500000 0.051(4) Uani 0.5 2 d S TU P A 1
C1 C 0.50703(10) 0.62618(8) 0.68379(10) 0.0427(4) Uani 1 1 d . . . . .
H1 H 0.491632 0.598530 0.639164 0.051 Uiso 1 1 calc R U . . .
C2 C 0.51125(11) 0.69134(8) 0.68286(9) 0.0450(4) Uani 1 1 d . . . . .
H2 H 0.498758 0.706591 0.638298 0.054 Uiso 1 1 calc R U . . .
N3 N 0.7317(8) 0.8940(8) 0.500000 0.051(4) Uani 0.5 2 d S TU P A 1
C9 C 0.7387(4) 0.8366(4) 0.500000 0.0340(7) Uani 0.5 2 d S TU P A 1
N10 N 0.8042(2) 0.8476(2) 0.500000 0.0340(7) Uani 0.5 2 d S TU P A 1
H10A H 0.839212 0.889726 0.500000 0.041 Uiso 0.5 2 calc R U P A 1
H10B H 0.811265 0.812626 0.500000 0.041 Uiso 0.5 2 calc R U P A 1
C9A C 0.7389(3) 0.8368(3) 0.5265(3) 0.0214(7) Uani 0.25 1 d . . P A -1
N7A N 0.6088(6) 0.8144(5) 0.4996(19) 0.0263(19) Uani 0.25 1 d . . P A -1
C8A C 0.6240(4) 0.7614(4) 0.5114(3) 0.0144(11) Uani 0.25 1 d . . P A -1
C7A C 0.6660(6) 0.8789(6) 0.5122(6) 0.024(2) Uani 0.25 1 d . . P A -1
N6A N 0.5695(7) 0.6953(5) 0.495(3) 0.025(4) Uani 0.25 1 d . . P A -1
H6AA H 0.577187 0.660793 0.491428 0.030 Uiso 0.25 1 calc R U P A -1
H6AB H 0.527776 0.688409 0.489591 0.030 Uiso 0.25 1 calc R U P A -1
N5A N 0.6874(4) 0.7700(4) 0.5201(3) 0.0242(9) Uani 0.25 1 d . . P A -1
N2A N 0.6530(8) 0.9336(6) 0.5180(13) 0.041(3) Uani 0.25 1 d . . P A -1
H2AA H 0.686654 0.975156 0.528107 0.049 Uiso 0.25 1 calc R U P A -1
H2AB H 0.611111 0.926277 0.511484 0.049 Uiso 0.25 1 calc R U P A -1
N3A N 0.7305(7) 0.8934(6) 0.5227(10) 0.038(2) Uani 0.25 1 d . . P A -1
N10A N 0.8041(2) 0.8480(3) 0.5366(3) 0.0293(8) Uani 0.25 1 d . . P A -1
H10C H 0.811291 0.813072 0.538751 0.035 Uiso 0.25 1 calc R U P A -1
H10D H 0.838759 0.890068 0.540927 0.035 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0295(10) 7_556 ?
Cu1 N1 2.0295(10) 4_665 ?
Cu1 N1 2.0295(10) 10_666 ?
Cu1 N1 2.0296(10) . ?
Si1 F2 1.6763(10) 13_676 ?
Si1 F2 1.6762(10) . ?
Si1 F3 1.6689(12) 13_676 ?
Si1 F3 1.6688(12) . ?
Si1 F1 1.7033(18) . ?
Si1 F1 1.7033(18) 13_676 ?
N7 C8 1.332(15) . ?
N7 C7 1.35(2) . ?
N7 C8A 1.442(14) . ?
N7 C7A 1.40(2) . ?
N9 C10 1.354(2) 3_565 ?
N9 C10 1.344(2) . ?
N1 C5 1.337(2) . ?
N1 C1 1.338(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.309(18) . ?
N6 C8A 1.341(16) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.345(2) . ?
N5 C8 1.376(12) . ?
N5 C9 1.360(12) . ?
N5 C9A 1.438(12) . ?
N5 C8A 1.286(13) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.28(2) . ?
N2 C7A 1.348(14) . ?
C8 N7A 1.270(13) . ?
C8 N6A 1.344(15) . ?
C8 N5A 1.459(14) . ?
C5 H5 0.9300 . ?
C5 C4 1.3889(19) . ?
C4 H4 0.9300 . ?
C4 C3 1.390(2) . ?
C3 C3 1.484(2) 12_566 ?
C3 C2 1.389(2) . ?
C7 N3 1.39(2) . ?
C7 N7A 1.32(2) . ?
C7 N2A 1.358(16) . ?
C7 N3A 1.42(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.3915(19) . ?
C2 H2 0.9300 . ?
N3 C9 1.347(15) . ?
N3 C9A 1.420(16) . ?
N3 C7A 1.330(19) . ?
C9 N10 1.339(8) . ?
C9 N5A 1.376(11) . ?
C9 N3A 1.405(15) . ?
C9 N10A 1.475(8) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.411(7) . ?
N10 N10A 0.627(5) . ?
C9A N5A 1.341(9) . ?
C9A N3A 1.351(12) . ?
C9A N10A 1.343(7) . ?
N7A C8A 1.379(10) . ?
N7A C7A 1.365(18) . ?
C8A N6A 1.375(13) . ?
C8A N5A 1.321(9) . ?
C7A N2A 1.375(15) . ?
C7A N3A 1.303(19) . ?
N6A H6AA 0.8600 . ?
N6A H6AB 0.8600 . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 176.51(7) 7_556 10_666 ?
N1 Cu1 N1 176.51(7) 4_665 . ?
N1 Cu1 N1 93.65(7) 7_556 . ?
N1 Cu1 N1 86.45(7) 7_556 4_665 ?
N1 Cu1 N1 93.66(7) 10_666 4_665 ?
N1 Cu1 N1 86.45(7) 10_666 . ?
F2 Si1 F2 180.00(5) . 13_676 ?
F2 Si1 F1 90.0 13_676 13_676 ?
F2 Si1 F1 90.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 . . ?
F3 Si1 F2 90.33(6) 13_676 13_676 ?
F3 Si1 F2 89.67(6) 13_676 . ?
F3 Si1 F2 90.33(6) . . ?
F3 Si1 F2 89.67(6) . 13_676 ?
F3 Si1 F3 180.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 . . ?
F1 Si1 F1 180.0 13_676 . ?
C8 N7 C7 113.4(13) . . ?
C8 N7 C8A 8.2(3) . . ?
C8 N7 C7A 110.2(12) . . ?
C7 N7 C8A 110.7(12) . . ?
C7 N7 C7A 9.1(5) . . ?
C7A N7 C8A 106.4(11) . . ?
C10 N9 C10 113.16(17) . 3_565 ?
C5 N1 Cu1 121.27(10) . . ?
C5 N1 C1 118.13(11) . . ?
C1 N1 Cu1 119.84(10) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
C8 N6 C8A 9.7(4) . . ?
C8A N6 H6A 124.4 . . ?
C8A N6 H6B 114.8 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.83(17) . 2_665 ?
N9 C10 N8 116.40(17) . . ?
N8 C10 N9 116.77(16) . 2_665 ?
C8 N5 C9A 112.4(8) . . ?
C9 N5 C8 113.6(9) . . ?
C9 N5 C9A 18.4(3) . . ?
C8A N5 C8 8.9(3) . . ?
C8A N5 C9 115.0(9) . . ?
C8A N5 C9A 110.7(8) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7 N2 C7A 9.3(6) . . ?
C7A N2 H2A 122.2 . . ?
C7A N2 H2B 117.0 . . ?
N7 C8 N5 127.3(12) . . ?
N7 C8 N6A 122.1(12) . . ?
N7 C8 N5A 125.6(11) . . ?
N6 C8 N7 116.3(13) . . ?
N6 C8 N5 116.4(11) . . ?
N6 C8 N6A 6.7(17) . . ?
N6 C8 N5A 116.1(11) . . ?
N5 C8 N5A 13.7(2) . . ?
N7A C8 N7 2.7(12) . . ?
N7A C8 N6 118.9(13) . . ?
N7A C8 N5 124.6(11) . . ?
N7A C8 N6A 124.7(12) . . ?
N7A C8 N5A 123.1(12) . . ?
N6A C8 N5 110.5(10) . . ?
N6A C8 N5A 111.2(10) . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C4 122.63(14) . . ?
C4 C5 H5 118.7 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.61(15) . . ?
C3 C4 H4 120.2 . . ?
C4 C3 C3 122.00(17) . 12_566 ?
C2 C3 C4 117.47(12) . . ?
C2 C3 C3 120.40(16) . 12_566 ?
N7 C7 N3 126.4(14) . . ?
N7 C7 N2A 116.8(13) . . ?
N7 C7 N3A 124.6(12) . . ?
N2 C7 N7 119.3(15) . . ?
N2 C7 N3 114.3(15) . . ?
N2 C7 N7A 122.8(15) . . ?
N2 C7 N2A 13.2(9) . . ?
N2 C7 N3A 113.5(14) . . ?
N3 C7 N3A 15.9(7) . . ?
N7A C7 N7 3.5(10) . . ?
N7A C7 N3 122.9(13) . . ?
N7A C7 N2A 120.3(14) . . ?
N7A C7 N3A 121.4(13) . . ?
N2A C7 N3 115.2(14) . . ?
N2A C7 N3A 110.6(14) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.54(15) . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.59(15) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C7 N3 C9A 112.6(12) . . ?
C9 N3 C7 113.7(13) . . ?
C9 N3 C9A 18.6(3) . . ?
C7A N3 C7 9.1(5) . . ?
C7A N3 C9 112.7(13) . . ?
C7A N3 C9A 108.6(11) . . ?
N5 C9 N5A 14.6(2) . . ?
N5 C9 N3A 123.1(9) . . ?
N5 C9 N10A 115.2(6) . . ?
N3 C9 N5 125.6(10) . . ?
N3 C9 N5A 125.7(9) . . ?
N3 C9 N3A 16.1(7) . . ?
N3 C9 N10A 113.7(8) . . ?
N10 C9 N5 117.7(7) . . ?
N10 C9 N3 116.6(9) . . ?
N10 C9 N5A 115.4(6) . . ?
N10 C9 N3A 116.5(8) . . ?
N10 C9 N10A 25.2(2) . . ?
N5A C9 N3A 118.6(8) . . ?
N5A C9 N10A 106.6(5) . . ?
N3A C9 N10A 106.3(7) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 18.7(2) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 118.1 . . ?
C9A N10 H10B 118.4 . . ?
N10A N10 C9 89.6(6) . . ?
N10A N10 H10A 89.6 . . ?
N10A N10 H10B 90.8 . . ?
N10A N10 C9A 70.9(6) . . ?
N3 C9A N5 114.8(8) . . ?
N10 C9A N5 108.4(5) . . ?
N10 C9A N3 107.7(7) . . ?
N5A C9A N5 13.8(3) . . ?
N5A C9A N3 122.7(8) . . ?
N5A C9A N10 113.0(5) . . ?
N5A C9A N3A 125.4(8) . . ?
N5A C9A N10A 116.9(5) . . ?
N3A C9A N5 121.4(9) . . ?
N3A C9A N3 15.9(8) . . ?
N3A C9A N10 115.3(8) . . ?
N10A C9A N5 118.8(6) . . ?
N10A C9A N3 117.6(8) . . ?
N10A C9A N10 26.2(2) . . ?
N10A C9A N3A 117.7(8) . . ?
C8 N7A C7 119.5(12) . . ?
C8 N7A C8A 8.6(3) . . ?
C8 N7A C7A 116.0(11) . . ?
C7 N7A C8A 116.4(11) . . ?
C7 N7A C7A 9.3(5) . . ?
C7A N7A C8A 111.7(11) . . ?
N6 C8A N7 107.4(11) . . ?
N6 C8A N7A 109.5(11) . . ?
N6 C8A N6A 6.6(17) . . ?
N5 C8A N7 125.6(9) . . ?
N5 C8A N6 120.7(10) . . ?
N5 C8A N7A 123.2(9) . . ?
N5 C8A N6A 114.3(11) . . ?
N5 C8A N5A 15.3(2) . . ?
N7A C8A N7 2.4(11) . . ?
N6A C8A N7 112.4(10) . . ?
N6A C8A N7A 114.5(11) . . ?
N5A C8A N7 127.9(9) . . ?
N5A C8A N6 124.0(9) . . ?
N5A C8A N7A 125.6(8) . . ?
N5A C8A N6A 118.2(8) . . ?
N2 C7A N7 111.7(12) . . ?
N2 C7A N7A 114.8(12) . . ?
N2 C7A N2A 13.2(9) . . ?
N3 C7A N7 127.2(11) . . ?
N3 C7A N2 114.0(13) . . ?
N3 C7A N7A 123.9(12) . . ?
N3 C7A N2A 118.1(12) . . ?
N7A C7A N7 3.4(9) . . ?
N7A C7A N2A 115.8(11) . . ?
N2A C7A N7 112.5(12) . . ?
N3A C7A N7 130.4(11) . . ?
N3A C7A N2 117.3(12) . . ?
N3A C7A N3 17.0(8) . . ?
N3A C7A N7A 127.1(10) . . ?
N3A C7A N2A 117.0(12) . . ?
C8 N6A C8A 9.5(4) . . ?
C8 N6A H6AA 124.6 . . ?
C8 N6A H6AB 114.7 . . ?
C8A N6A H6AA 120.0 . . ?
C8A N6A H6AB 120.0 . . ?
H6AA N6A H6AB 120.0 . . ?
C9 N5A C8 107.6(7) . . ?
C9A N5A C8 113.1(7) . . ?
C9A N5A C9 19.2(2) . . ?
C8A N5A C8 7.4(3) . . ?
C8A N5A C9 111.6(6) . . ?
C8A N5A C9A 114.8(6) . . ?
C7 N2A C7A 9.3(6) . . ?
C7 N2A H2AA 123.8 . . ?
C7 N2A H2AB 115.5 . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C9 N3A C7 108.3(11) . . ?
C9A N3A C7 114.9(11) . . ?
C9A N3A C9 18.8(3) . . ?
C7A N3A C7 8.0(5) . . ?
C7A N3A C9 110.7(10) . . ?
C7A N3A C9A 114.6(11) . . ?
C9 N10A H10C 117.9 . . ?
C9 N10A H10D 119.0 . . ?
N10 N10A C9 65.2(6) . . ?
N10 N10A C9A 82.9(7) . . ?
N10 N10A H10C 91.7 . . ?
N10 N10A H10D 95.4 . . ?
C9A N10A C9 17.7(3) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.99(15) . . . . ?
Cu1 N1 C1 C2 168.81(15) . . . . ?
N7 C8 N7A C7 173(35) . . . . ?
N7 C8 N7A C8A 102(33) . . . . ?
N7 C8 N7A C7A 163(35) . . . . ?
N7 C8 N6A C8A -122(4) . . . . ?
N7 C8 N5A C9 -30.4(6) . . . . ?
N7 C8 N5A C9A -10.8(6) . . . . ?
N7 C8 N5A C8A 93(5) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -20.2(4) . . . . ?
N7 C7 N3 C7A -86(7) . . . . ?
N7 C7 N7A C8 -175(26) . . . . ?
N7 C7 N7A C8A -166(26) . . . . ?
N7 C7 N7A C7A -104(24) . . . . ?
N7 C7 N2A C7A 99(7) . . . . ?
N7 C7 N3A C9 34.7(15) . . . . ?
N7 C7 N3A C9A 15.7(17) . . . . ?
N7 C7 N3A C7A -74(7) . . . . ?
N7 C8A N6A C8 46(4) . . . . ?
N7 C8A N5A C8 -72(5) . . . . ?
N7 C8A N5A C9 -13.6(6) . . . . ?
N7 C8A N5A C9A 7.0(7) . . . . ?
N7 C7A N2A C7 -67(7) . . . . ?
N7 C7A N3A C7 90(8) . . . . ?
N7 C7A N3A C9 15.9(14) . . . . ?
N7 C7A N3A C9A -4.0(15) . . . . ?
N1 C5 C4 C3 -1.4(3) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N6 C8 N7A C7 179.7(17) . . . . ?
N6 C8 N7A C8A 109(5) . . . . ?
N6 C8 N7A C7A 169.9(15) . . . . ?
N6 C8 N6A C8A -91(17) . . . . ?
N6 C8 N5A C9 166.5(4) . . . . ?
N6 C8 N5A C9A -173.9(4) . . . . ?
N6 C8 N5A C8A -70(5) . . . . ?
N6 C8A N6A C8 86(17) . . . . ?
N6 C8A N5A C8 97(5) . . . . ?
N6 C8A N5A C9 155.8(4) . . . . ?
N6 C8A N5A C9A 176.3(4) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N7A C7 -1(4) . . . . ?
N5 C8 N7A C8A -72(5) . . . . ?
N5 C8 N7A C7A -11(3) . . . . ?
N5 C8 N6A C8A 61(4) . . . . ?
N5 C8 N5A C9 72(3) . . . . ?
N5 C8 N5A C9A 91(3) . . . . ?
N5 C8 N5A C8A -164(6) . . . . ?
N5 C9 N10 C9A -90.4(16) . . . . ?
N5 C9 N10 N10A -90.7(7) . . . . ?
N5 C9 N5A C8 -65(3) . . . . ?
N5 C9 N5A C9A -174(3) . . . . ?
N5 C9 N5A C8A -71(3) . . . . ?
N5 C9 N3A C7 -34.1(14) . . . . ?
N5 C9 N3A C9A 79.7(16) . . . . ?
N5 C9 N3A C7A -26.0(13) . . . . ?
N5 C9 N10A N10 102.0(8) . . . . ?
N5 C9 N10A C9A -77.7(15) . . . . ?
N5 C9A N5A C8 -71(3) . . . . ?
N5 C9A N5A C9 5(3) . . . . ?
N5 C9A N5A C8A -79(3) . . . . ?
N5 C9A N3A C7 7.3(17) . . . . ?
N5 C9A N3A C9 -65.9(15) . . . . ?
N5 C9A N3A C7A 16.1(15) . . . . ?
N5 C9A N10A C9 72.7(15) . . . . ?
N5 C9A N10A N10 72.4(8) . . . . ?
N5 C8A N6A C8 -105(4) . . . . ?
N5 C8A N5A C8 15(6) . . . . ?
N5 C8A N5A C9 73(3) . . . . ?
N5 C8A N5A C9A 94(3) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 159.8(4) . . . . ?
N2 C7 N3 C7A 94(7) . . . . ?
N2 C7 N7A C8 -179.7(16) . . . . ?
N2 C7 N7A C8A -170.6(13) . . . . ?
N2 C7 N7A C7A -109(6) . . . . ?
N2 C7 N2A C7A -157(10) . . . . ?
N2 C7 N3A C9 -163.7(8) . . . . ?
N2 C7 N3A C9A 177.3(10) . . . . ?
N2 C7 N3A C7A 88(8) . . . . ?
N2 C7A N2A C7 22(9) . . . . ?
N2 C7A N3A C7 -79(8) . . . . ?
N2 C7A N3A C9 -153.5(11) . . . . ?
N2 C7A N3A C9A -173.4(12) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N7A 5(23) . . . . ?
C8 N7 C7 N2A -165.3(11) . . . . ?
C8 N7 C7 N3A -19.4(10) . . . . ?
C8 N7 C8A N6 -61(5) . . . . ?
C8 N7 C8A N5 91(5) . . . . ?
C8 N7 C8A N7A 92(34) . . . . ?
C8 N7 C8A N6A -57(5) . . . . ?
C8 N7 C8A N5A 110(5) . . . . ?
C8 N7 C7A N2 170.0(6) . . . . ?
C8 N7 C7A N3 21.5(11) . . . . ?
C8 N7 C7A N7A 12(23) . . . . ?
C8 N7 C7A N2A -175.9(8) . . . . ?
C8 N7 C7A N3A 0.1(10) . . . . ?
C8 N6 C8A N7 49(3) . . . . ?
C8 N6 C8A N5 -105(4) . . . . ?
C8 N6 C8A N7A 48(4) . . . . ?
C8 N6 C8A N6A -92(17) . . . . ?
C8 N6 C8A N5A -122(4) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 95(3) . . . . ?
C8 N5 C9 N3A 19.3(9) . . . . ?
C8 N5 C9 N10A 152.0(3) . . . . ?
C8 N5 C9A N3 -39.5(7) . . . . ?
C8 N5 C9A N10 -160.0(3) . . . . ?
C8 N5 C9A N5A 88(3) . . . . ?
C8 N5 C9A N3A -23.1(11) . . . . ?
C8 N5 C9A N10A 173.7(4) . . . . ?
C8 N5 C8A N7 -62(4) . . . . ?
C8 N5 C8A N6 86(5) . . . . ?
C8 N5 C8A N7A -62(5) . . . . ?
C8 N5 C8A N6A 84(5) . . . . ?
C8 N5 C8A N5A -167(5) . . . . ?
C8 N7A C8A N7 -87(34) . . . . ?
C8 N7A C8A N6 -59(5) . . . . ?
C8 N7A C8A N5 92(5) . . . . ?
C8 N7A C8A N6A -55(5) . . . . ?
C8 N7A C8A N5A 111(5) . . . . ?
C8 N7A C7A N7 -167(25) . . . . ?
C8 N7A C7A N2 170.5(17) . . . . ?
C8 N7A C7A N3 22(3) . . . . ?
C8 N7A C7A N2A -175.0(18) . . . . ?
C8 N7A C7A N3A 2(3) . . . . ?
C5 N1 C1 C2 -1.3(3) . . . . ?
C5 C4 C3 C3 176.12(14) . . . 12_566 ?
C5 C4 C3 C2 0.2(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C3 C3 C2 C1 -175.56(14) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N7A -7(33) . . . . ?
C7 N7 C8 N6A -176(3) . . . . ?
C7 N7 C8 N5A 16.9(4) . . . . ?
C7 N7 C8A N6 -171.6(3) . . . . ?
C7 N7 C8A N5 -19.7(5) . . . . ?
C7 N7 C8A N7A -19(34) . . . . ?
C7 N7 C8A N6A -167(2) . . . . ?
C7 N7 C8A N5A -0.8(5) . . . . ?
C7 N7 C7A N2 58(6) . . . . ?
C7 N7 C7A N3 -90(6) . . . . ?
C7 N7 C7A N7A -100(24) . . . . ?
C7 N7 C7A N2A 72(6) . . . . ?
C7 N7 C7A N3A -112(6) . . . . ?
C7 N2 C7A N7 -60(7) . . . . ?
C7 N2 C7A N3 93(7) . . . . ?
C7 N2 C7A N7A -59(7) . . . . ?
C7 N2 C7A N2A -156(10) . . . . ?
C7 N2 C7A N3A 111(7) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -18.0(4) . . . . ?
C7 N3 C9 N3A -87(4) . . . . ?
C7 N3 C9 N10A -152.3(3) . . . . ?
C7 N3 C9A N5 39.6(7) . . . . ?
C7 N3 C9A N10 160.4(4) . . . . ?
C7 N3 C9A N5A 26.6(7) . . . . ?
C7 N3 C9A N3A -78(4) . . . . ?
C7 N3 C9A N10A -173.2(5) . . . . ?
C7 N3 C7A N7 76(7) . . . . ?
C7 N3 C7A N2 -72(7) . . . . ?
C7 N3 C7A N7A 77(7) . . . . ?
C7 N3 C7A N2A -85(7) . . . . ?
C7 N3 C7A N3A -176(8) . . . . ?
C7 N7A C8A N7 160(36) . . . . ?
C7 N7A C8A N6 -172.5(18) . . . . ?
C7 N7A C8A N5 -21(3) . . . . ?
C7 N7A C8A N6A -168(3) . . . . ?
C7 N7A C8A N5A -3(3) . . . . ?
C7 N7A C7A N7 79(23) . . . . ?
C7 N7A C7A N2 56(6) . . . . ?
C7 N7A C7A N3 -92(6) . . . . ?
C7 N7A C7A N2A 71(6) . . . . ?
C7 N7A C7A N3A -112(7) . . . . ?
C1 N1 C5 C4 2.0(3) . . . . ?
N3 C7 N7A C8 1(3) . . . . ?
N3 C7 N7A C8A 10(3) . . . . ?
N3 C7 N7A C7A 71(6) . . . . ?
N3 C7 N2A C7A -68(7) . . . . ?
N3 C7 N3A C9 -68(4) . . . . ?
N3 C7 N3A C9A -86(4) . . . . ?
N3 C7 N3A C7A -176(9) . . . . ?
N3 C9 N10 C9A 89.6(16) . . . . ?
N3 C9 N10 N10A 89.3(7) . . . . ?
N3 C9 N5A C8 30.5(6) . . . . ?
N3 C9 N5A C9A -79.5(14) . . . . ?
N3 C9 N5A C8A 23.9(6) . . . . ?
N3 C9 N3A C7 70(4) . . . . ?
N3 C9 N3A C9A -176(5) . . . . ?
N3 C9 N3A C7A 78(4) . . . . ?
N3 C9 N10A N10 -102.6(8) . . . . ?
N3 C9 N10A C9A 77.7(16) . . . . ?
N3 C9A N5A C8 -12.7(7) . . . . ?
N3 C9A N5A C9 64.2(14) . . . . ?
N3 C9A N5A C8A -20.7(7) . . . . ?
N3 C9A N3A C7 77(4) . . . . ?
N3 C9A N3A C9 4(5) . . . . ?
N3 C9A N3A C7A 86(4) . . . . ?
N3 C9A N10A C9 -73.2(15) . . . . ?
N3 C9A N10A N10 -73.5(8) . . . . ?
N3 C7A N2A C7 97(7) . . . . ?
N3 C7A N3A C7 4(9) . . . . ?
N3 C7A N3A C9 -70(4) . . . . ?
N3 C7A N3A C9A -90(4) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N7A 0.4(18) . . . . ?
C9 N5 C8 N6A 176(2) . . . . ?
C9 N5 C8 N5A -88(3) . . . . ?
C9 N5 C9A N3 58.2(14) . . . . ?
C9 N5 C9A N10 -62.3(15) . . . . ?
C9 N5 C9A N5A -174(3) . . . . ?
C9 N5 C9A N3A 74.6(17) . . . . ?
C9 N5 C9A N10A -88.6(16) . . . . ?
C9 N5 C8A N7 20.4(6) . . . . ?
C9 N5 C8A N6 168.8(4) . . . . ?
C9 N5 C8A N7A 20.3(17) . . . . ?
C9 N5 C8A N6A 167(2) . . . . ?
C9 N5 C8A N5A -84(3) . . . . ?
C9 N3 C9A N5 -57.9(15) . . . . ?
C9 N3 C9A N10 62.9(16) . . . . ?
C9 N3 C9A N5A -70.9(16) . . . . ?
C9 N3 C9A N3A -176(5) . . . . ?
C9 N3 C9A N10A 89.3(17) . . . . ?
C9 N3 C7A N7 -22.0(12) . . . . ?
C9 N3 C7A N2 -169.8(6) . . . . ?
C9 N3 C7A N7A -21.3(19) . . . . ?
C9 N3 C7A N2A 176.3(8) . . . . ?
C9 N3 C7A N3A 85(4) . . . . ?
C9 N10 C9A N5 61.9(14) . . . . ?
C9 N10 C9A N3 -62.9(15) . . . . ?
C9 N10 C9A N5A 75.9(15) . . . . ?
C9 N10 C9A N3A -77.9(17) . . . . ?
C9 N10 C9A N10A -179.7(18) . . . . ?
C9 N10 N10A C9A 0.1(6) . . . . ?
N10 C9 N5A C8 -167.3(3) . . . . ?
N10 C9 N5A C9A 82.8(15) . . . . ?
N10 C9 N5A C8A -173.9(3) . . . . ?
N10 C9 N3A C7 165.0(7) . . . . ?
N10 C9 N3A C9A -81.2(16) . . . . ?
N10 C9 N3A C7A 173.1(6) . . . . ?
N10 C9 N10A C9A -179.7(19) . . . . ?
N10 C9A N5A C8 -144.5(4) . . . . ?
N10 C9A N5A C9 -67.5(15) . . . . ?
N10 C9A N5A C8A -152.4(4) . . . . ?
N10 C9A N3A C7 141.5(9) . . . . ?
N10 C9A N3A C9 68.3(16) . . . . ?
N10 C9A N3A C7A 150.3(8) . . . . ?
N10 C9A N10A C9 0.3(17) . . . . ?
C9A N5 C8 N7 19.9(3) . . . . ?
C9A N5 C8 N6 -160.1(3) . . . . ?
C9A N5 C8 N7A 20.3(18) . . . . ?
C9A N5 C8 N6A -164(2) . . . . ?
C9A N5 C8 N5A -68(3) . . . . ?
C9A N5 C9 N3 -90.2(15) . . . . ?
C9A N5 C9 N10 89.8(15) . . . . ?
C9A N5 C9 N5A 5(3) . . . . ?
C9A N5 C9 N3A -70.9(16) . . . . ?
C9A N5 C9 N10A 61.8(14) . . . . ?
C9A N5 C8A N7 39.8(6) . . . . ?
C9A N5 C8A N6 -171.7(4) . . . . ?
C9A N5 C8A N7A 39.7(17) . . . . ?
C9A N5 C8A N6A -173(2) . . . . ?
C9A N5 C8A N5A -65(3) . . . . ?
C9A N3 C9 N5 90.5(16) . . . . ?
C9A N3 C9 N10 -89.5(16) . . . . ?
C9A N3 C9 N5A 72.6(14) . . . . ?
C9A N3 C9 N3A 4(5) . . . . ?
C9A N3 C9 N10A -61.8(14) . . . . ?
C9A N3 C7A N7 -41.4(11) . . . . ?
C9A N3 C7A N2 170.8(7) . . . . ?
C9A N3 C7A N7A -40.7(19) . . . . ?
C9A N3 C7A N2A 156.9(9) . . . . ?
C9A N3 C7A N3A 66(3) . . . . ?
C9A N10 N10A C9 -0.1(6) . . . . ?
N7A C8 N6A C8A -123(4) . . . . ?
N7A C8 N5A C9 -29.1(18) . . . . ?
N7A C8 N5A C9A -9.5(18) . . . . ?
N7A C8 N5A C8A 95(5) . . . . ?
N7A C7 N3 C9 -0.4(17) . . . . ?
N7A C7 N3 C9A -20.6(18) . . . . ?
N7A C7 N3 C7A -86(7) . . . . ?
N7A C7 N2A C7A 98(7) . . . . ?
N7A C7 N3A C9 33(2) . . . . ?
N7A C7 N3A C9A 14(2) . . . . ?
N7A C7 N3A C7A -75(8) . . . . ?
N7A C8A N6A C8 44(4) . . . . ?
N7A C8A N5A C8 -71(5) . . . . ?
N7A C8A N5A C9 -12.7(18) . . . . ?
N7A C8A N5A C9A 7.9(18) . . . . ?
N7A C7A N2A C7 -66(7) . . . . ?
N7A C7A N3A C7 89(8) . . . . ?
N7A C7A N3A C9 15(2) . . . . ?
N7A C7A N3A C9A -5(2) . . . . ?
C8A N7 C8 N6 107(5) . . . . ?
C8A N7 C8 N5 -73(5) . . . . ?
C8A N7 C8 N7A -79(33) . . . . ?
C8A N7 C8 N6A 111(6) . . . . ?
C8A N7 C8 N5A -56(5) . . . . ?
C8A N7 C7 N2 -171.6(2) . . . . ?
C8A N7 C7 N3 8.4(2) . . . . ?
C8A N7 C7 N7A 13(23) . . . . ?
C8A N7 C7 N2A -156.9(11) . . . . ?
C8A N7 C7 N3A -11.0(10) . . . . ?
C8A N7 C7A N2 177.6(6) . . . . ?
C8A N7 C7A N3 29.2(11) . . . . ?
C8A N7 C7A N7A 19(23) . . . . ?
C8A N7 C7A N2A -168.2(8) . . . . ?
C8A N7 C7A N3A 7.7(10) . . . . ?
C8A N6 C8 N7 -120(4) . . . . ?
C8A N6 C8 N5 60(4) . . . . ?
C8A N6 C8 N7A -120(4) . . . . ?
C8A N6 C8 N6A 89(17) . . . . ?
C8A N6 C8 N5A 45(3) . . . . ?
C8A N5 C8 N7 101(5) . . . . ?
C8A N5 C8 N6 -79(5) . . . . ?
C8A N5 C8 N7A 102(5) . . . . ?
C8A N5 C8 N6A -82(5) . . . . ?
C8A N5 C8 N5A 13(5) . . . . ?
C8A N5 C9 N3 -9.7(3) . . . . ?
C8A N5 C9 N10 170.3(3) . . . . ?
C8A N5 C9 N5A 86(3) . . . . ?
C8A N5 C9 N3A 9.6(9) . . . . ?
C8A N5 C9 N10A 142.3(5) . . . . ?
C8A N5 C9A N3 -49.0(7) . . . . ?
C8A N5 C9A N10 -169.5(4) . . . . ?
C8A N5 C9A N5A 79(3) . . . . ?
C8A N5 C9A N3A -32.5(11) . . . . ?
C8A N5 C9A N10A 164.2(5) . . . . ?
C8A N7A C7A N7 -159(25) . . . . ?
C8A N7A C7A N2 178.6(15) . . . . ?
C8A N7A C7A N3 30(3) . . . . ?
C8A N7A C7A N2A -166.8(15) . . . . ?
C8A N7A C7A N3A 10(3) . . . . ?
C7A N7 C8 N6 170.8(5) . . . . ?
C7A N7 C8 N5 -9.2(5) . . . . ?
C7A N7 C8 N7A -16(33) . . . . ?
C7A N7 C8 N6A 175(3) . . . . ?
C7A N7 C8 N5A 7.7(7) . . . . ?
C7A N7 C7 N2 -109(6) . . . . ?
C7A N7 C7 N3 71(6) . . . . ?
C7A N7 C7 N7A 76(24) . . . . ?
C7A N7 C7 N2A -94(6) . . . . ?
C7A N7 C7 N3A 52(6) . . . . ?
C7A N7 C8A N6 180.0(6) . . . . ?
C7A N7 C8A N5 -28.1(7) . . . . ?
C7A N7 C8A N7A -27(34) . . . . ?
C7A N7 C8A N6A -176(2) . . . . ?
C7A N7 C8A N5A -9.3(7) . . . . ?
C7A N2 C7 N7 107(7) . . . . ?
C7A N2 C7 N3 -73(7) . . . . ?
C7A N2 C7 N7A 107(7) . . . . ?
C7A N2 C7 N2A 24(10) . . . . ?
C7A N2 C7 N3A -56(7) . . . . ?
C7A N3 C9 N5 9.8(6) . . . . ?
C7A N3 C9 N10 -170.2(6) . . . . ?
C7A N3 C9 N5A -8.2(7) . . . . ?
C7A N3 C9 N3A -77(4) . . . . ?
C7A N3 C9 N10A -142.5(7) . . . . ?
C7A N3 C9A N5 48.3(8) . . . . ?
C7A N3 C9A N10 169.1(7) . . . . ?
C7A N3 C9A N5A 35.3(9) . . . . ?
C7A N3 C9A N3A -70(4) . . . . ?
C7A N3 C9A N10A -164.5(7) . . . . ?
C7A N7A C8A N7 151(36) . . . . ?
C7A N7A C8A N6 178.7(16) . . . . ?
C7A N7A C8A N5 -30(3) . . . . ?
C7A N7A C8A N6A -177(3) . . . . ?
C7A N7A C8A N5A -11(3) . . . . ?
N6A C8 N7A C7 -176(3) . . . . ?
N6A C8 N7A C8A 113(6) . . . . ?
N6A C8 N7A C7A 174(3) . . . . ?
N6A C8 N5A C9 161(2) . . . . ?
N6A C8 N5A C9A -179(2) . . . . ?
N6A C8 N5A C8A -75(6) . . . . ?
N6A C8A N5A C8 94(6) . . . . ?
N6A C8A N5A C9 152(2) . . . . ?
N6A C8A N5A C9A 173(2) . . . . ?
N5A C8 N7A C7 16(3) . . . . ?
N5A C8 N7A C8A -55(5) . . . . ?
N5A C8 N7A C7A 6(3) . . . . ?
N5A C8 N6A C8A 47(4) . . . . ?
N5A C9 N10 C9A -74.3(14) . . . . ?
N5A C9 N10 N10A -74.6(8) . . . . ?
N5A C9 N3A C7 -50.2(13) . . . . ?
N5A C9 N3A C9A 63.6(15) . . . . ?
N5A C9 N3A C7A -42.1(12) . . . . ?
N5A C9 N10A N10 114.7(8) . . . . ?
N5A C9 N10A C9A -65.0(15) . . . . ?
N5A C9A N3A C7 -8.6(18) . . . . ?
N5A C9A N3A C9 -81.8(16) . . . . ?
N5A C9A N3A C7A 0.2(16) . . . . ?
N5A C9A N10A C9 88.1(16) . . . . ?
N5A C9A N10A N10 87.9(8) . . . . ?
N5A C8A N6A C8 -122(4) . . . . ?
N2A C7 N3 C9 165.5(10) . . . . ?
N2A C7 N3 C9A 145.2(11) . . . . ?
N2A C7 N3 C7A 80(7) . . . . ?
N2A C7 N7A C8 -164(2) . . . . ?
N2A C7 N7A C8A -155.3(18) . . . . ?
N2A C7 N7A C7A -94(6) . . . . ?
N2A C7 N3A C9 -177.7(7) . . . . ?
N2A C7 N3A C9A 163.4(7) . . . . ?
N2A C7 N3A C7A 74(7) . . . . ?
N2A C7A N3A C7 -94(8) . . . . ?
N2A C7A N3A C9 -168.3(6) . . . . ?
N2A C7A N3A C9A 171.8(6) . . . . ?
N3A C7 N3 C9 89(4) . . . . ?
N3A C7 N3 C9A 69(4) . . . . ?
N3A C7 N3 C7A 4(8) . . . . ?
N3A C7 N7A C8 -18(3) . . . . ?
N3A C7 N7A C8A -9(3) . . . . ?
N3A C7 N7A C7A 52(6) . . . . ?
N3A C7 N2A C7A -51(7) . . . . ?
N3A C9 N10 C9A 71.6(16) . . . . ?
N3A C9 N10 N10A 71.3(11) . . . . ?
N3A C9 N5A C8 47.6(9) . . . . ?
N3A C9 N5A C9A -62.4(15) . . . . ?
N3A C9 N5A C8A 41.0(9) . . . . ?
N3A C9 N10A N10 -117.9(10) . . . . ?
N3A C9 N10A C9A 62.4(16) . . . . ?
N3A C9A N5A C8 6.2(11) . . . . ?
N3A C9A N5A C9 83.1(18) . . . . ?
N3A C9A N5A C8A -1.7(12) . . . . ?
N3A C9A N10A C9 -91.2(19) . . . . ?
N3A C9A N10A N10 -91.5(12) . . . . ?
N3A C7A N2A C7 117(7) . . . . ?
N10A C9 N10 C9A 0.3(17) . . . . ?
N10A C9 N5A C8 167.4(4) . . . . ?
N10A C9 N5A C9A 57.4(13) . . . . ?
N10A C9 N5A C8A 160.8(4) . . . . ?
N10A C9 N3A C7 -170.2(9) . . . . ?
N10A C9 N3A C9A -56.4(14) . . . . ?
N10A C9 N3A C7A -162.1(8) . . . . ?
N10A N10 C9A N5 -118.4(8) . . . . ?
N10A N10 C9A N3 116.8(8) . . . . ?
N10A N10 C9A N5A -104.4(8) . . . . ?
N10A N10 C9A N3A 101.8(11) . . . . ?
N10A C9A N5A C8 -173.1(4) . . . . ?
N10A C9A N5A C9 -96.2(16) . . . . ?
N10A C9A N5A C8A 179.0(4) . . . . ?
N10A C9A N3A C7 170.7(8) . . . . ?
N10A C9A N3A C9 97.5(18) . . . . ?
N10A C9A N3A C7A 179.5(7) . . . . ?

_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 0.000 0.000 -0.749 1895.6 578.2 ?
2 0.333 0.667 0.250 89.0 21.2 ?
3 0.333 0.667 0.750 89.0 21.0 ?
4 0.667 0.333 0.250 89.0 21.5 ?
5 0.667 0.333 0.750 89.0 21.3 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.828
####################################################################### 
# 
# 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_210728_yamashita__autored_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2100384'
loop_
_audit_author_name
_audit_author_address
'Yongbing Shen'
;Tohoku University
Japan
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H48 Cu3 N12, 3(F6 Si), 8(C3 H6 N6)'
_chemical_formula_sum            'C84 H96 Cu3 F18 N60 Si3'
_chemical_formula_weight         2563.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H60 B7.83 Cu2 F8 N40 O5.74 Si0.33'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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 0.1856 0.4705 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0002 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0158 0.0229 '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      hexagonal
_space_group_IT_number           192
_space_group_name_H-M_alt        'P 6/m c c'
_space_group_name_Hall           '-P 6 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   22.0326(2)
_cell_length_b                   22.0326(2)
_cell_length_c                   17.1446(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7207.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35839
_cell_measurement_temperature    200
_cell_measurement_theta_max      21.5640
_cell_measurement_theta_min      1.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark purplish'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2622
_exptl_crystal_size_max          0.04
_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  0.0766
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            182515
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        14.354
_diffrn_reflns_theta_max         21.759
_diffrn_reflns_theta_min         1.514
_diffrn_ambient_temperature      200
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 180.00   0.50    1.00    --    0.00  45.00   0.00  360
  2  ω      0.00 180.00   0.50    1.00    --    0.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0069909000
_diffrn_orient_matrix_UB_12      -0.0106343000
_diffrn_orient_matrix_UB_13      0.0139613000
_diffrn_orient_matrix_UB_21      0.0056974000
_diffrn_orient_matrix_UB_22      -0.0067367000
_diffrn_orient_matrix_UB_23      -0.0199167000
_diffrn_orient_matrix_UB_31      0.0197009000
_diffrn_orient_matrix_UB_32      0.0176307000
_diffrn_orient_matrix_UB_33      0.0008166000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4132
_diffrn_source                   synchrotron
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5714
_reflns_number_total             7012
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.172
_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)+(0.0645P)²+2.7503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N6) \\sim
Ueq, Uanis(N5) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N2) = Uanis(C7) = Uanis(N3) = Uanis(C9) = Uanis(N10) = Uanis(N5) =
Uanis(C8)
3. Rigid body (RIGU) restrains
 N3, N7, C8, C7, N6, N5, N2, C9, N10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N3A, N7A, C8A, C7A, N6A, N5A, N2A, C9A, N10A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: N7(0.25) N6(0.25) H6A(0.25) H6B(0.25) N5(0.25) N2(0.25) H2A(0.25)
 H2B(0.25) C8(0.25) C7(0.25) N3(0.25) C9(0.25) N10(0.25) H10A(0.25) H10B(0.25)
 C9A(0.25) N7A(0.25) C8A(0.25) C7A(0.25) N6A(0.25) H6AA(0.25) H6AB(0.25)
 N5A(0.25) N2A(0.25) H2AA(0.25) H2AB(0.25) N3A(0.25) N10A(0.25) H10C(0.25)
 H10D(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C1(H1), C2(H2)
5.b X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N8(H8A,H8B), N2(H2A,H2B), N10(H10A,H10B), N6A(H6AA,H6AB),
 N2A(H2AA,H2AB), N10A(H10C,H10D)
;
_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 0.750000 0.02147(8) Uani 1 4 d S T P . .
Si1 Si 0.500000 1.000000 0.500000 0.01811(12) Uani 1 4 d S T P . .
F2 F 0.44700(5) 0.91264(5) 0.500000 0.0264(2) Uani 1 2 d S T P . .
F3 F 0.57036(5) 0.98963(5) 0.500000 0.0352(3) Uani 1 2 d S T P . .
F1 F 0.500000 1.000000 0.60022(9) 0.0340(3) Uani 1 2 d S T P . .
N7 N 0.6058(6) 0.8142(6) 0.500000 0.033(3) Uani 0.5 2 d S TU P A 1
N9 N 0.39727(7) 0.66797(7) 0.500000 0.0258(3) Uani 1 2 d S T P . .
N1 N 0.52432(5) 0.60173(5) 0.74601(6) 0.02593(19) Uani 1 1 d . . . . .
N6 N 0.5714(6) 0.6973(5) 0.500000 0.029(3) Uani 0.5 2 d S TU P A 1
H6A H 0.528099 0.686643 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
H6B H 0.582065 0.664773 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
N8 N 0.45254(8) 0.78799(7) 0.500000 0.0393(4) Uani 1 2 d S T P . .
H8A H 0.491920 0.788690 0.500000 0.047 Uiso 1 2 calc R U P . .
H8B H 0.451842 0.826669 0.500000 0.047 Uiso 1 2 calc R U P . .
C10 C 0.39195(8) 0.72630(8) 0.500000 0.0252(3) Uani 1 2 d S T P . .
N5 N 0.6858(5) 0.7691(5) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
N2 N 0.6538(6) 0.9326(5) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
H2A H 0.611880 0.926016 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
H2B H 0.689111 0.974493 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
C8 C 0.6204(6) 0.7624(6) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
C5 C 0.54878(8) 0.64304(6) 0.80969(9) 0.0341(3) Uani 1 1 d . . . . .
H5 H 0.562971 0.627298 0.852498 0.041 Uiso 1 1 calc R U . . .
C4 C 0.55353(9) 0.70835(7) 0.81357(9) 0.0360(3) Uani 1 1 d . . . . .
H4 H 0.569614 0.735186 0.858727 0.043 Uiso 1 1 calc R U . . .
C3 C 0.53390(8) 0.73322(6) 0.74902(8) 0.0299(2) Uani 1 1 d . . . . .
C7 C 0.6640(6) 0.8778(6) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
C1 C 0.50553(8) 0.62549(7) 0.68325(8) 0.0336(3) Uani 1 1 d . . . . .
H1 H 0.489210 0.597346 0.639053 0.040 Uiso 1 1 calc R U . . .
C2 C 0.50971(9) 0.69068(7) 0.68231(8) 0.0350(3) Uani 1 1 d . . . . .
H2 H 0.496653 0.705835 0.638089 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7315(3) 0.8930(3) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
C9 C 0.7391(3) 0.8364(4) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
N10 N 0.8052(2) 0.8477(2) 0.500000 0.0293(5) Uani 0.5 2 d S TU P A 1
H10A H 0.812408 0.812838 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
H10B H 0.840054 0.889887 0.500000 0.035 Uiso 0.5 2 calc R U P A 1
C9A C 0.7394(3) 0.8364(2) 0.5266(3) 0.0169(6) Uani 0.25 1 d . . P A -1
N7A N 0.6089(4) 0.8139(4) 0.5090(6) 0.010(2) Uani 0.25 1 d . . P A -1
C8A C 0.6239(4) 0.7609(3) 0.5103(3) 0.0098(11) Uani 0.25 1 d . . P A -1
C7A C 0.6649(4) 0.8789(4) 0.5166(2) 0.0157(8) Uani 0.25 1 d . . P A -1
N6A N 0.5657(5) 0.6955(4) 0.5097(7) 0.0155(19) Uani 0.25 1 d . . P A -1
H6AA H 0.569950 0.659080 0.515528 0.019 Uiso 0.25 1 calc R U P A -1
H6AB H 0.524869 0.690925 0.503419 0.019 Uiso 0.25 1 calc R U P A -1
N5A N 0.6880(3) 0.7695(3) 0.5198(2) 0.0179(7) Uani 0.25 1 d . . P A -1
N2A N 0.6542(4) 0.9335(3) 0.5215(2) 0.0185(7) Uani 0.25 1 d . . P A -1
H2AA H 0.688807 0.974719 0.530821 0.022 Uiso 0.25 1 calc R U P A -1
H2AB H 0.612791 0.927294 0.515174 0.022 Uiso 0.25 1 calc R U P A -1
N3A N 0.7313(2) 0.8932(2) 0.5272(2) 0.0184(6) Uani 0.25 1 d . . P A -1
N10A N 0.80486(19) 0.8478(2) 0.5357(2) 0.0211(6) Uani 0.25 1 d . . P A -1
H10C H 0.839248 0.889772 0.541592 0.025 Uiso 0.25 1 calc R U P A -1
H10D H 0.812361 0.813025 0.535679 0.025 Uiso 0.25 1 calc R U P A -1


_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 N1 2.0285(9) . ?
Cu1 N1 2.0285(9) 10_666 ?
Cu1 N1 2.0285(9) 7_556 ?
Cu1 N1 2.0285(9) 4_665 ?
Si1 F2 1.6794(9) 13_676 ?
Si1 F2 1.6795(9) . ?
Si1 F3 1.6760(10) 13_676 ?
Si1 F3 1.6761(10) . ?
Si1 F1 1.7181(15) 13_676 ?
Si1 F1 1.7182(15) . ?
N7 C8 1.330(14) . ?
N7 C7 1.346(17) . ?
N7 C8A 1.428(13) . ?
N7 C7A 1.399(13) . ?
N9 C10 1.354(2) 3_565 ?
N9 C10 1.348(2) . ?
N1 C5 1.3492(17) . ?
N1 C1 1.3490(17) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C8 1.294(15) . ?
N6 C8A 1.307(11) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C10 1.347(2) . ?
N5 C8 1.374(12) . ?
N5 C9 1.355(11) . ?
N5 C9A 1.432(10) . ?
N5 C8A 1.295(12) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C7 1.333(13) . ?
N2 C7A 1.353(12) . ?
C8 N7A 1.289(12) . ?
C8 N6A 1.370(12) . ?
C8 N5A 1.457(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.3914(16) . ?
C4 H4 0.9300 . ?
C4 C3 1.3959(18) . ?
C3 C3 1.487(2) 12_566 ?
C3 C2 1.4040(19) . ?
C7 N3 1.351(13) . ?
C7 N7A 1.330(13) . ?
C7 N2A 1.396(13) . ?
C7 N3A 1.424(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.3927(16) . ?
C2 H2 0.9300 . ?
N3 C9 1.340(8) . ?
N3 C9A 1.419(8) . ?
N3 C7A 1.368(11) . ?
C9 N10 1.347(7) . ?
C9 N5A 1.377(10) . ?
C9 N3A 1.426(8) . ?
C9 N10A 1.474(7) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N10 C9A 1.416(6) . ?
N10 N10A 0.612(4) . ?
C9A N5A 1.341(8) . ?
C9A N3A 1.351(6) . ?
C9A N10A 1.343(6) . ?
N7A C8A 1.364(9) . ?
N7A C7A 1.351(11) . ?
C8A N6A 1.367(10) . ?
C8A N5A 1.337(8) . ?
C7A N2A 1.338(9) . ?
C7A N3A 1.344(9) . ?
N6A H6AA 0.8600 . ?
N6A H6AB 0.8600 . ?
N2A H2AA 0.8600 . ?
N2A H2AB 0.8600 . ?
N10A H10C 0.8600 . ?
N10A H10D 0.8600 . ?

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
N1 Cu1 N1 93.60(6) . 7_556 ?
N1 Cu1 N1 93.60(6) 4_665 10_666 ?
N1 Cu1 N1 86.53(6) . 10_666 ?
N1 Cu1 N1 176.13(6) . 4_665 ?
N1 Cu1 N1 86.53(6) 7_556 4_665 ?
N1 Cu1 N1 176.13(6) 7_556 10_666 ?
F2 Si1 F2 180.0 13_676 . ?
F2 Si1 F1 90.0 13_676 . ?
F2 Si1 F1 90.0 . . ?
F2 Si1 F1 90.0 . 13_676 ?
F2 Si1 F1 90.0 13_676 13_676 ?
F3 Si1 F2 90.25(5) 13_676 13_676 ?
F3 Si1 F2 90.24(5) . . ?
F3 Si1 F2 89.75(5) . 13_676 ?
F3 Si1 F2 89.75(5) 13_676 . ?
F3 Si1 F3 180.00(7) 13_676 . ?
F3 Si1 F1 90.0 . . ?
F3 Si1 F1 90.0 . 13_676 ?
F3 Si1 F1 90.0 13_676 . ?
F3 Si1 F1 90.0 13_676 13_676 ?
F1 Si1 F1 180.0 13_676 . ?
C8 N7 C8A 7.3(3) . . ?
C8 N7 C7A 111.9(10) . . ?
C7 N7 C8 112.3(11) . . ?
C7 N7 C8A 110.1(10) . . ?
C7 N7 C7A 11.8(2) . . ?
C7A N7 C8A 108.2(9) . . ?
C10 N9 C10 113.26(14) . 3_565 ?
C5 N1 Cu1 120.91(8) . . ?
C1 N1 Cu1 119.53(8) . . ?
C1 N1 C5 118.71(10) . . ?
H6A N6 H6B 120.0 . . ?
C8 N6 H6A 120.0 . . ?
C8 N6 H6B 120.0 . . ?
C8 N6 C8A 8.9(4) . . ?
C8A N6 H6A 124.0 . . ?
C8A N6 H6B 115.4 . . ?
H8A N8 H8B 120.0 . . ?
C10 N8 H8A 120.0 . . ?
C10 N8 H8B 120.0 . . ?
N9 C10 N9 126.74(14) . 2_665 ?
N9 C10 N8 116.57(13) . . ?
N8 C10 N9 116.69(13) . 2_665 ?
C8 N5 C9A 112.9(8) . . ?
C9 N5 C8 114.0(8) . . ?
C9 N5 C9A 18.6(2) . . ?
C8A N5 C8 8.0(3) . . ?
C8A N5 C9 115.5(8) . . ?
C8A N5 C9A 111.6(7) . . ?
H2A N2 H2B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
C7A N2 H2A 120.1 . . ?
C7A N2 H2B 118.4 . . ?
C7A N2 C7 12.2(2) . . ?
N7 C8 N5 126.8(10) . . ?
N7 C8 N6A 117.6(10) . . ?
N7 C8 N5A 125.5(10) . . ?
N6 C8 N7 121.6(11) . . ?
N6 C8 N5 111.6(10) . . ?
N6 C8 N7A 123.6(11) . . ?
N6 C8 N6A 7.9(7) . . ?
N6 C8 N5A 111.1(9) . . ?
N5 C8 N6A 115.2(9) . . ?
N5 C8 N5A 13.5(2) . . ?
N7A C8 N7 7.2(5) . . ?
N7A C8 N5 124.3(10) . . ?
N7A C8 N6A 118.6(10) . . ?
N7A C8 N5A 121.1(9) . . ?
N6A C8 N5A 112.9(8) . . ?
N1 C5 H5 118.9 . . ?
N1 C5 C4 122.30(12) . . ?
C4 C5 H5 118.9 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.35(12) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C3 121.96(14) . 12_566 ?
C4 C3 C2 118.21(10) . . ?
C2 C3 C3 119.73(14) . 12_566 ?
N7 C7 N2 116.0(11) . . ?
N7 C7 N3 128.0(10) . . ?
N7 C7 N2A 115.5(10) . . ?
N7 C7 N3A 125.8(9) . . ?
N2 C7 N2A 15.3(2) . . ?
N2 C7 N3A 114.2(9) . . ?
N3 C7 N2 116.0(10) . . ?
N3 C7 N2A 114.6(9) . . ?
N3 C7 N3A 19.1(2) . . ?
N7A C7 N7 7.2(5) . . ?
N7A C7 N2 118.7(11) . . ?
N7A C7 N3 124.8(10) . . ?
N7A C7 N2A 116.1(10) . . ?
N7A C7 N3A 120.3(8) . . ?
N2A C7 N3A 107.6(7) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.31(12) . . ?
C2 C1 H1 118.8 . . ?
C3 C2 H2 120.5 . . ?
C1 C2 C3 119.09(12) . . ?
C1 C2 H2 120.5 . . ?
C7 N3 C9 113.9(7) . . ?
C7 N3 C7A 12.06(19) . . ?
C9A N3 C7 112.7(6) . . ?
C9A N3 C9 18.7(2) . . ?
C9A N3 C7A 108.8(5) . . ?
C7A N3 C9 114.1(6) . . ?
N5 C9 N3 125.1(7) . . ?
N5 C9 N10 117.9(6) . . ?
N5 C9 N3A 122.8(6) . . ?
N5 C9 N10A 115.3(5) . . ?
N3 C9 N3A 19.1(2) . . ?
N3 C9 N10A 114.3(5) . . ?
N10 C9 N3 117.0(6) . . ?
N10 C9 N3A 115.5(5) . . ?
N10 C9 N10A 24.55(19) . . ?
N5A C9 N5 14.40(18) . . ?
N5A C9 N3 125.4(6) . . ?
N5A C9 N10 115.4(5) . . ?
N5A C9 N3A 117.7(5) . . ?
N5A C9 N10A 106.8(4) . . ?
N10A C9 N3A 104.8(4) . . ?
C9 N10 H10A 120.0 . . ?
C9 N10 H10B 120.0 . . ?
C9 N10 C9A 18.78(18) . . ?
H10A N10 H10B 120.0 . . ?
C9A N10 H10A 118.2 . . ?
C9A N10 H10B 118.3 . . ?
N10A N10 C9 89.4(5) . . ?
N10A N10 H10A 90.4 . . ?
N10A N10 H10B 90.2 . . ?
N10A N10 C9A 70.6(5) . . ?
N3 C9A N5 114.0(5) . . ?
N3 C9A N10 107.8(4) . . ?
N3 C9A N5A 122.0(5) . . ?
N3 C9A N10A 117.8(5) . . ?
N10 C9A N5 108.8(5) . . ?
N5A C9A N5 13.7(2) . . ?
N5A C9A N10 113.2(5) . . ?
N3A C9A N5 122.6(5) . . ?
N3A C9A N3 19.2(2) . . ?
N3A C9A N10 115.9(4) . . ?
N3A C9A N5A 126.0(5) . . ?
N3A C9A N10A 117.0(4) . . ?
N10A C9A N5 118.9(5) . . ?
N10A C9A N10 25.5(2) . . ?
N10A C9A N5A 117.0(5) . . ?
C8 N7A C8A 8.1(3) . . ?
C8 N7A C7A 117.9(9) . . ?
C7 N7A C8 116.2(10) . . ?
C7 N7A C8A 115.2(8) . . ?
C7 N7A C7A 12.23(19) . . ?
C8A N7A C7A 115.0(7) . . ?
N6 C8A N7 113.7(9) . . ?
N6 C8A N7A 116.9(8) . . ?
N6 C8A N6A 8.1(7) . . ?
N6 C8A N5A 118.4(8) . . ?
N5 C8A N7 125.2(8) . . ?
N5 C8A N6 116.0(8) . . ?
N5 C8A N7A 124.5(7) . . ?
N5 C8A N6A 120.9(8) . . ?
N5 C8A N5A 14.87(19) . . ?
N7A C8A N7 6.5(5) . . ?
N7A C8A N6A 113.6(8) . . ?
N6A C8A N7 111.4(9) . . ?
N5A C8A N7 127.4(8) . . ?
N5A C8A N7A 124.7(7) . . ?
N5A C8A N6A 121.2(7) . . ?
N2 C7A N7 111.4(9) . . ?
N2 C7A N3 113.6(7) . . ?
N2 C7A N7A 115.9(8) . . ?
N2 C7A N3A 118.3(7) . . ?
N3 C7A N7 122.4(7) . . ?
N3 C7A N7A 121.8(7) . . ?
N7A C7A N7 6.8(5) . . ?
N2A C7A N7 115.8(9) . . ?
N2A C7A N2 15.7(2) . . ?
N2A C7A N3 117.3(7) . . ?
N2A C7A N7A 118.7(8) . . ?
N2A C7A N3A 116.1(6) . . ?
N3A C7A N7 128.0(8) . . ?
N3A C7A N3 19.8(2) . . ?
N3A C7A N7A 124.9(7) . . ?
C8 N6A C8A 8.5(4) . . ?
C8 N6A H6AA 124.9 . . ?
C8 N6A H6AB 114.7 . . ?
C8A N6A H6AA 120.0 . . ?
C8A N6A H6AB 120.0 . . ?
H6AA N6A H6AB 120.0 . . ?
C9 N5A C8 107.7(6) . . ?
C9 N5A C9A 19.3(2) . . ?
C9 N5A C8A 111.4(6) . . ?
C9A N5A C8 113.3(6) . . ?
C8A N5A C8 6.6(3) . . ?
C8A N5A C9A 114.9(6) . . ?
C7 N2A H2AA 122.2 . . ?
C7 N2A H2AB 116.4 . . ?
C7A N2A C7 11.8(2) . . ?
C7A N2A H2AA 120.0 . . ?
C7A N2A H2AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C7 N3A C9 104.6(5) . . ?
C9A N3A C7 112.4(6) . . ?
C9A N3A C9 18.6(2) . . ?
C9A N3A C7A 114.5(5) . . ?
C7A N3A C7 11.4(3) . . ?
C7A N3A C9 110.2(5) . . ?
C9 N10A H10C 119.6 . . ?
C9 N10A H10D 117.3 . . ?
N10 N10A C9 66.1(5) . . ?
N10 N10A C9A 83.9(6) . . ?
N10 N10A H10C 96.6 . . ?
N10 N10A H10D 89.5 . . ?
C9A N10A C9 17.9(2) . . ?
C9A N10A H10C 120.0 . . ?
C9A N10A H10D 120.0 . . ?
H10C N10A H10D 120.0 . . ?

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 N1 C5 C4 -167.68(12) . . . . ?
Cu1 N1 C1 C2 168.76(12) . . . . ?
N7 C8 N7A C7 -97(7) . . . . ?
N7 C8 N7A C8A 178(8) . . . . ?
N7 C8 N7A C7A -111(7) . . . . ?
N7 C8 N6A C8A -116(4) . . . . ?
N7 C8 N5A C9 -29.9(5) . . . . ?
N7 C8 N5A C9A -10.2(6) . . . . ?
N7 C8 N5A C8A 95(5) . . . . ?
N7 C7 N3 C9 0.0 . . . . ?
N7 C7 N3 C9A -20.4(2) . . . . ?
N7 C7 N3 C7A -94(3) . . . . ?
N7 C7 N7A C8 103(6) . . . . ?
N7 C7 N7A C8A 112(6) . . . . ?
N7 C7 N7A C7A -156(7) . . . . ?
N7 C7 N2A C7A 87(4) . . . . ?
N7 C7 N3A C9 41.1(6) . . . . ?
N7 C7 N3A C9A 23.2(7) . . . . ?
N7 C7 N3A C7A -80(3) . . . . ?
N7 C8A N6A C8 53(4) . . . . ?
N7 C8A N5A C8 -72(5) . . . . ?
N7 C8A N5A C9 -14.9(6) . . . . ?
N7 C8A N5A C9A 5.7(7) . . . . ?
N7 C7A N2A C7 -75(4) . . . . ?
N7 C7A N3A C7 77(3) . . . . ?
N7 C7A N3A C9 14.7(6) . . . . ?
N7 C7A N3A C9A -4.9(6) . . . . ?
N1 C5 C4 C3 -1.5(2) . . . . ?
N1 C1 C2 C3 -0.4(2) . . . . ?
N6 C8 N7A C7 -173.7(4) . . . . ?
N6 C8 N7A C8A 101(5) . . . . ?
N6 C8 N7A C7A 172.7(5) . . . . ?
N6 C8 N6A C8A 121(8) . . . . ?
N6 C8 N5A C9 165.2(3) . . . . ?
N6 C8 N5A C9A -175.1(3) . . . . ?
N6 C8 N5A C8A -70(5) . . . . ?
N6 C8A N6A C8 -55(8) . . . . ?
N6 C8A N5A C8 99(5) . . . . ?
N6 C8A N5A C9 156.6(4) . . . . ?
N6 C8A N5A C9A 177.2(4) . . . . ?
C10 N9 C10 N9 0.0 3_565 . . 2_665 ?
C10 N9 C10 N8 180.0 3_565 . . . ?
N5 C8 N7A C7 15.6(10) . . . . ?
N5 C8 N7A C8A -69(5) . . . . ?
N5 C8 N7A C7A 2.0(10) . . . . ?
N5 C8 N6A C8A 57(4) . . . . ?
N5 C8 N5A C9 71(3) . . . . ?
N5 C8 N5A C9A 90(3) . . . . ?
N5 C8 N5A C8A -165(6) . . . . ?
N5 C9 N10 C9A -89.9(13) . . . . ?
N5 C9 N10 N10A -90.2(6) . . . . ?
N5 C9 N5A C8 -64(2) . . . . ?
N5 C9 N5A C9A -174(3) . . . . ?
N5 C9 N5A C8A -70(2) . . . . ?
N5 C9 N3A C7 -39.5(5) . . . . ?
N5 C9 N3A C9A 77.9(13) . . . . ?
N5 C9 N3A C7A -29.1(5) . . . . ?
N5 C9 N10A N10 102.3(7) . . . . ?
N5 C9 N10A C9A -77.5(13) . . . . ?
N5 C9A N5A C8 -71(2) . . . . ?
N5 C9A N5A C9 6(3) . . . . ?
N5 C9A N5A C8A -78(2) . . . . ?
N5 C9A N3A C7 0.9(6) . . . . ?
N5 C9A N3A C9 -67.4(12) . . . . ?
N5 C9A N3A C7A 13.2(6) . . . . ?
N5 C9A N10A C9 72.5(13) . . . . ?
N5 C9A N10A N10 72.3(7) . . . . ?
N5 C8A N6A C8 -110(4) . . . . ?
N5 C8A N5A C8 15(6) . . . . ?
N5 C8A N5A C9 72(2) . . . . ?
N5 C8A N5A C9A 93(3) . . . . ?
N2 C7 N3 C9 180.0 . . . . ?
N2 C7 N3 C9A 159.6(2) . . . . ?
N2 C7 N3 C7A 86(3) . . . . ?
N2 C7 N7A C8 172.7(5) . . . . ?
N2 C7 N7A C8A -178.4(5) . . . . ?
N2 C7 N7A C7A -86(4) . . . . ?
N2 C7 N2A C7A -178(5) . . . . ?
N2 C7 N3A C9 -162.4(4) . . . . ?
N2 C7 N3A C9A 179.8(4) . . . . ?
N2 C7 N3A C7A 77(3) . . . . ?
N2 C7A N2A C7 2(5) . . . . ?
N2 C7A N3A C7 -84(4) . . . . ?
N2 C7A N3A C9 -146.6(4) . . . . ?
N2 C7A N3A C9A -166.3(4) . . . . ?
C8 N7 C7 N2 180.0 . . . . ?
C8 N7 C7 N3 0.0 . . . . ?
C8 N7 C7 N7A -66(6) . . . . ?
C8 N7 C7 N2A -163.0(3) . . . . ?
C8 N7 C7 N3A -23.8(5) . . . . ?
C8 N7 C8A N6 -62(6) . . . . ?
C8 N7 C8A N5 91(6) . . . . ?
C8 N7 C8A N7A 177(9) . . . . ?
C8 N7 C8A N6A -71(6) . . . . ?
C8 N7 C8A N5A 109(6) . . . . ?
C8 N7 C7A N2 166.6(4) . . . . ?
C8 N7 C7A N3 27.4(5) . . . . ?
C8 N7 C7A N7A -60(6) . . . . ?
C8 N7 C7A N2A -177.0(3) . . . . ?
C8 N7 C7A N3A 4.1(5) . . . . ?
C8 N6 C8A N7 49(4) . . . . ?
C8 N6 C8A N5 -107(4) . . . . ?
C8 N6 C8A N7A 55(4) . . . . ?
C8 N6 C8A N6A 124(8) . . . . ?
C8 N6 C8A N5A -124(4) . . . . ?
C8 N5 C9 N3 0.0 . . . . ?
C8 N5 C9 N10 180.0 . . . . ?
C8 N5 C9 N5A 96(2) . . . . ?
C8 N5 C9 N3A 22.9(3) . . . . ?
C8 N5 C9 N10A 152.6(3) . . . . ?
C8 N5 C9A N3 -39.5(5) . . . . ?
C8 N5 C9A N10 -159.9(3) . . . . ?
C8 N5 C9A N5A 89(3) . . . . ?
C8 N5 C9A N3A -20.0(6) . . . . ?
C8 N5 C9A N10A 174.4(4) . . . . ?
C8 N5 C8A N7 -63(5) . . . . ?
C8 N5 C8A N6 90(5) . . . . ?
C8 N5 C8A N7A -71(5) . . . . ?
C8 N5 C8A N6A 97(5) . . . . ?
C8 N5 C8A N5A -167(5) . . . . ?
C8 N7A C8A N7 -2(9) . . . . ?
C8 N7A C8A N6 -65(5) . . . . ?
C8 N7A C8A N5 96(5) . . . . ?
C8 N7A C8A N6A -73(5) . . . . ?
C8 N7A C8A N5A 114(5) . . . . ?
C8 N7A C7A N7 110(7) . . . . ?
C8 N7A C7A N2 158.7(6) . . . . ?
C8 N7A C7A N3 13.1(11) . . . . ?
C8 N7A C7A N2A 176.2(6) . . . . ?
C8 N7A C7A N3A -10.3(11) . . . . ?
C5 N1 C1 C2 -0.8(2) . . . . ?
C5 C4 C3 C3 176.47(12) . . . 12_566 ?
C5 C4 C3 C2 0.2(2) . . . . ?
C4 C3 C2 C1 0.7(2) . . . . ?
C3 C3 C2 C1 -175.67(12) 12_566 . . . ?
C7 N7 C8 N6 180.0 . . . . ?
C7 N7 C8 N5 0.0 . . . . ?
C7 N7 C8 N7A 72(7) . . . . ?
C7 N7 C8 N6A 172.2(6) . . . . ?
C7 N7 C8 N5A 16.7(4) . . . . ?
C7 N7 C8A N6 -170.9(3) . . . . ?
C7 N7 C8A N5 -17.4(6) . . . . ?
C7 N7 C8A N7A 69(7) . . . . ?
C7 N7 C8A N6A -179.4(6) . . . . ?
C7 N7 C8A N5A 0.9(6) . . . . ?
C7 N7 C7A N2 72(4) . . . . ?
C7 N7 C7A N3 -67(4) . . . . ?
C7 N7 C7A N7A -155(8) . . . . ?
C7 N7 C7A N2A 89(4) . . . . ?
C7 N7 C7A N3A -90(4) . . . . ?
C7 N2 C7A N7 -68(4) . . . . ?
C7 N2 C7A N3 75(4) . . . . ?
C7 N2 C7A N7A -73(4) . . . . ?
C7 N2 C7A N2A -178(5) . . . . ?
C7 N2 C7A N3A 96(4) . . . . ?
C7 N3 C9 N5 0.0 . . . . ?
C7 N3 C9 N10 180.0 . . . . ?
C7 N3 C9 N5A -17.7(3) . . . . ?
C7 N3 C9 N3A -89.6(12) . . . . ?
C7 N3 C9 N10A -152.9(3) . . . . ?
C7 N3 C9A N5 39.5(5) . . . . ?
C7 N3 C9A N10 160.4(3) . . . . ?
C7 N3 C9A N5A 26.8(5) . . . . ?
C7 N3 C9A N3A -81.4(12) . . . . ?
C7 N3 C9A N10A -174.1(3) . . . . ?
C7 N3 C7A N7 64(3) . . . . ?
C7 N3 C7A N2 -75(3) . . . . ?
C7 N3 C7A N7A 72(3) . . . . ?
C7 N3 C7A N2A -92(3) . . . . ?
C7 N3 C7A N3A 177(4) . . . . ?
C7 N7A C8A N7 -101(7) . . . . ?
C7 N7A C8A N6 -164.0(6) . . . . ?
C7 N7A C8A N5 -3.2(11) . . . . ?
C7 N7A C8A N6A -172.2(8) . . . . ?
C7 N7A C8A N5A 14.8(11) . . . . ?
C7 N7A C7A N7 25(8) . . . . ?
C7 N7A C7A N2 74(4) . . . . ?
C7 N7A C7A N3 -72(4) . . . . ?
C7 N7A C7A N2A 91(4) . . . . ?
C7 N7A C7A N3A -95(4) . . . . ?
C1 N1 C5 C4 1.7(2) . . . . ?
N3 C7 N7A C8 -15.6(10) . . . . ?
N3 C7 N7A C8A -6.7(10) . . . . ?
N3 C7 N7A C7A 85(4) . . . . ?
N3 C7 N2A C7A -79(4) . . . . ?
N3 C7 N3A C9 -62.6(11) . . . . ?
N3 C7 N3A C9A -80.5(12) . . . . ?
N3 C7 N3A C7A 177(4) . . . . ?
N3 C9 N10 C9A 90.1(13) . . . . ?
N3 C9 N10 N10A 89.8(6) . . . . ?
N3 C9 N5A C8 30.0(5) . . . . ?
N3 C9 N5A C9A -80.3(12) . . . . ?
N3 C9 N5A C8A 24.1(5) . . . . ?
N3 C9 N3A C7 63.8(12) . . . . ?
N3 C9 N3A C9A -179(2) . . . . ?
N3 C9 N3A C7A 74.2(12) . . . . ?
N3 C9 N10A N10 -102.1(7) . . . . ?
N3 C9 N10A C9A 78.2(13) . . . . ?
N3 C9A N5A C8 -13.1(6) . . . . ?
N3 C9A N5A C9 63.5(12) . . . . ?
N3 C9A N5A C8A -20.2(6) . . . . ?
N3 C9A N3A C7 69.4(11) . . . . ?
N3 C9A N3A C9 1.1(19) . . . . ?
N3 C9A N3A C7A 81.7(12) . . . . ?
N3 C9A N10A C9 -72.3(13) . . . . ?
N3 C9A N10A N10 -72.5(7) . . . . ?
N3 C7A N2A C7 82(4) . . . . ?
N3 C7A N3A C7 -3(4) . . . . ?
N3 C7A N3A C9 -65.6(11) . . . . ?
N3 C7A N3A C9A -85.3(12) . . . . ?
C9 N5 C8 N7 0.0 . . . . ?
C9 N5 C8 N6 180.0 . . . . ?
C9 N5 C8 N7A -8.3(5) . . . . ?
C9 N5 C8 N6A -172.3(6) . . . . ?
C9 N5 C8 N5A -89(3) . . . . ?
C9 N5 C9A N3 57.8(12) . . . . ?
C9 N5 C9A N10 -62.6(13) . . . . ?
C9 N5 C9A N5A -174(3) . . . . ?
C9 N5 C9A N3A 77.4(13) . . . . ?
C9 N5 C9A N10A -88.2(14) . . . . ?
C9 N5 C8A N7 18.1(6) . . . . ?
C9 N5 C8A N6 171.2(3) . . . . ?
C9 N5 C8A N7A 10.3(7) . . . . ?
C9 N5 C8A N6A 178.5(7) . . . . ?
C9 N5 C8A N5A -86(3) . . . . ?
C9 N3 C9A N5 -58.0(13) . . . . ?
C9 N3 C9A N10 62.9(13) . . . . ?
C9 N3 C9A N5A -70.6(13) . . . . ?
C9 N3 C9A N3A -179(2) . . . . ?
C9 N3 C9A N10A 88.5(14) . . . . ?
C9 N3 C7A N7 -27.9(5) . . . . ?
C9 N3 C7A N2 -166.3(3) . . . . ?
C9 N3 C7A N7A -19.9(7) . . . . ?
C9 N3 C7A N2A 176.8(3) . . . . ?
C9 N3 C7A N3A 85.2(11) . . . . ?
C9 N10 C9A N5 62.0(12) . . . . ?
C9 N10 C9A N3 -62.2(13) . . . . ?
C9 N10 C9A N5A 75.9(13) . . . . ?
C9 N10 C9A N3A -81.0(13) . . . . ?
C9 N10 C9A N10A -179.8(15) . . . . ?
C9 N10 N10A C9A 0.1(5) . . . . ?
N10 C9 N5A C8 -167.5(3) . . . . ?
N10 C9 N5A C9A 82.2(13) . . . . ?
N10 C9 N5A C8A -173.3(3) . . . . ?
N10 C9 N3A C7 162.9(3) . . . . ?
N10 C9 N3A C9A -79.7(13) . . . . ?
N10 C9 N3A C7A 173.3(3) . . . . ?
N10 C9 N10A C9A -179.8(16) . . . . ?
N10 C9A N5A C8 -144.5(4) . . . . ?
N10 C9A N5A C9 -67.9(12) . . . . ?
N10 C9A N5A C8A -151.6(4) . . . . ?
N10 C9A N3A C7 138.3(4) . . . . ?
N10 C9A N3A C9 70.0(13) . . . . ?
N10 C9A N3A C7A 150.5(4) . . . . ?
N10 C9A N10A C9 0.2(15) . . . . ?
C9A N5 C8 N7 20.2(3) . . . . ?
C9A N5 C8 N6 -159.8(3) . . . . ?
C9A N5 C8 N7A 11.9(6) . . . . ?
C9A N5 C8 N6A -152.1(7) . . . . ?
C9A N5 C8 N5A -69(2) . . . . ?
C9A N5 C9 N3 -90.8(13) . . . . ?
C9A N5 C9 N10 89.2(13) . . . . ?
C9A N5 C9 N5A 6(3) . . . . ?
C9A N5 C9 N3A -67.9(12) . . . . ?
C9A N5 C9 N10A 61.9(12) . . . . ?
C9A N5 C8A N7 38.0(6) . . . . ?
C9A N5 C8A N6 -169.0(4) . . . . ?
C9A N5 C8A N7A 30.1(8) . . . . ?
C9A N5 C8A N6A -161.6(7) . . . . ?
C9A N5 C8A N5A -66(2) . . . . ?
C9A N3 C9 N5 90.7(14) . . . . ?
C9A N3 C9 N10 -89.3(14) . . . . ?
C9A N3 C9 N5A 73.1(12) . . . . ?
C9A N3 C9 N3A 1.1(19) . . . . ?
C9A N3 C9 N10A -62.2(12) . . . . ?
C9A N3 C7A N7 -47.3(5) . . . . ?
C9A N3 C7A N2 174.3(3) . . . . ?
C9A N3 C7A N7A -39.3(7) . . . . ?
C9A N3 C7A N2A 157.4(4) . . . . ?
C9A N3 C7A N3A 65.9(10) . . . . ?
C9A N10 N10A C9 -0.1(5) . . . . ?
N7A C8 N6A C8A -108(4) . . . . ?
N7A C8 N5A C9 -36.8(7) . . . . ?
N7A C8 N5A C9A -17.1(8) . . . . ?
N7A C8 N5A C8A 88(5) . . . . ?
N7A C7 N3 C9 8.1(5) . . . . ?
N7A C7 N3 C9A -12.3(6) . . . . ?
N7A C7 N3 C7A -86(3) . . . . ?
N7A C7 N2A C7A 79(4) . . . . ?
N7A C7 N3A C9 46.8(7) . . . . ?
N7A C7 N3A C9A 28.9(8) . . . . ?
N7A C7 N3A C7A -74(3) . . . . ?
N7A C8A N6A C8 60(4) . . . . ?
N7A C8A N5A C8 -79(6) . . . . ?
N7A C8A N5A C9 -22.2(8) . . . . ?
N7A C8A N5A C9A -1.6(8) . . . . ?
N7A C7A N2A C7 -81(4) . . . . ?
N7A C7A N3A C7 85(4) . . . . ?
N7A C7A N3A C9 22.2(7) . . . . ?
N7A C7A N3A C9A 2.6(8) . . . . ?
C8A N7 C8 N6 106(6) . . . . ?
C8A N7 C8 N5 -74(6) . . . . ?
C8A N7 C8 N7A -2(9) . . . . ?
C8A N7 C8 N6A 98(6) . . . . ?
C8A N7 C8 N5A -58(5) . . . . ?
C8A N7 C7 N2 -172.5(2) . . . . ?
C8A N7 C7 N3 7.5(2) . . . . ?
C8A N7 C7 N7A -59(6) . . . . ?
C8A N7 C7 N2A -155.5(4) . . . . ?
C8A N7 C7 N3A -16.3(6) . . . . ?
C8A N7 C7A N2 173.4(4) . . . . ?
C8A N7 C7A N3 34.2(5) . . . . ?
C8A N7 C7A N7A -53(6) . . . . ?
C8A N7 C7A N2A -170.2(4) . . . . ?
C8A N7 C7A N3A 10.9(6) . . . . ?
C8A N6 C8 N7 -119(4) . . . . ?
C8A N6 C8 N5 61(4) . . . . ?
C8A N6 C8 N7A -111(4) . . . . ?
C8A N6 C8 N6A -58(8) . . . . ?
C8A N6 C8 N5A 46(4) . . . . ?
C8A N5 C8 N7 102(5) . . . . ?
C8A N5 C8 N6 -78(5) . . . . ?
C8A N5 C8 N7A 94(5) . . . . ?
C8A N5 C8 N6A -70(5) . . . . ?
C8A N5 C8 N5A 13(5) . . . . ?
C8A N5 C9 N3 -8.6(3) . . . . ?
C8A N5 C9 N10 171.4(3) . . . . ?
C8A N5 C9 N5A 88(2) . . . . ?
C8A N5 C9 N3A 14.2(4) . . . . ?
C8A N5 C9 N10A 144.0(4) . . . . ?
C8A N5 C9A N3 -48.1(5) . . . . ?
C8A N5 C9A N10 -168.5(4) . . . . ?
C8A N5 C9A N5A 80(2) . . . . ?
C8A N5 C9A N3A -28.5(6) . . . . ?
C8A N5 C9A N10A 165.9(4) . . . . ?
C8A N7A C7A N7 118(7) . . . . ?
C8A N7A C7A N2 167.2(6) . . . . ?
C8A N7A C7A N3 21.6(10) . . . . ?
C8A N7A C7A N2A -175.4(6) . . . . ?
C8A N7A C7A N3A -1.9(11) . . . . ?
C7A N7 C8 N6 167.3(3) . . . . ?
C7A N7 C8 N5 -12.7(3) . . . . ?
C7A N7 C8 N7A 59(7) . . . . ?
C7A N7 C8 N6A 159.5(7) . . . . ?
C7A N7 C8 N5A 4.0(5) . . . . ?
C7A N7 C7 N2 -90(4) . . . . ?
C7A N7 C7 N3 90(4) . . . . ?
C7A N7 C7 N7A 24(7) . . . . ?
C7A N7 C7 N2A -73(4) . . . . ?
C7A N7 C7 N3A 66(4) . . . . ?
C7A N7 C8A N6 176.8(4) . . . . ?
C7A N7 C8A N5 -29.7(6) . . . . ?
C7A N7 C8A N7A 57(7) . . . . ?
C7A N7 C8A N6A 168.3(6) . . . . ?
C7A N7 C8A N5A -11.4(6) . . . . ?
C7A N2 C7 N7 94(4) . . . . ?
C7A N2 C7 N3 -86(4) . . . . ?
C7A N2 C7 N7A 86(4) . . . . ?
C7A N2 C7 N2A 2(5) . . . . ?
C7A N2 C7 N3A -65(4) . . . . ?
C7A N3 C9 N5 13.2(2) . . . . ?
C7A N3 C9 N10 -166.8(2) . . . . ?
C7A N3 C9 N5A -4.4(4) . . . . ?
C7A N3 C9 N3A -76.4(12) . . . . ?
C7A N3 C9 N10A -139.7(4) . . . . ?
C7A N3 C9A N5 51.7(5) . . . . ?
C7A N3 C9A N10 172.6(3) . . . . ?
C7A N3 C9A N5A 39.0(5) . . . . ?
C7A N3 C9A N3A -69.2(11) . . . . ?
C7A N3 C9A N10A -161.9(4) . . . . ?
C7A N7A C8A N7 -115(7) . . . . ?
C7A N7A C8A N6 -177.5(6) . . . . ?
C7A N7A C8A N5 -16.8(11) . . . . ?
C7A N7A C8A N6A 174.3(8) . . . . ?
C7A N7A C8A N5A 1.3(11) . . . . ?
N6A C8 N7A C7 179.1(7) . . . . ?
N6A C8 N7A C8A 94(5) . . . . ?
N6A C8 N7A C7A 165.5(8) . . . . ?
N6A C8 N5A C9 173.6(6) . . . . ?
N6A C8 N5A C9A -166.7(6) . . . . ?
N6A C8 N5A C8A -62(5) . . . . ?
N6A C8A N5A C8 108(6) . . . . ?
N6A C8A N5A C9 165.4(7) . . . . ?
N6A C8A N5A C9A -174.0(7) . . . . ?
N5A C8 N7A C7 31.2(10) . . . . ?
N5A C8 N7A C8A -54(5) . . . . ?
N5A C8 N7A C7A 17.6(11) . . . . ?
N5A C8 N6A C8A 43(4) . . . . ?
N5A C9 N10 C9A -74.1(12) . . . . ?
N5A C9 N10 N10A -74.3(6) . . . . ?
N5A C9 N3A C7 -55.1(5) . . . . ?
N5A C9 N3A C9A 62.3(12) . . . . ?
N5A C9 N3A C7A -44.7(5) . . . . ?
N5A C9 N10A N10 114.8(7) . . . . ?
N5A C9 N10A C9A -65.0(12) . . . . ?
N5A C9A N3A C7 -15.2(6) . . . . ?
N5A C9A N3A C9 -83.5(13) . . . . ?
N5A C9A N3A C7A -2.9(6) . . . . ?
N5A C9A N10A C9 87.9(14) . . . . ?
N5A C9A N10A N10 87.7(7) . . . . ?
N5A C8A N6A C8 -127(4) . . . . ?
N2A C7 N3 C9 163.2(3) . . . . ?
N2A C7 N3 C9A 142.8(4) . . . . ?
N2A C7 N3 C7A 69(3) . . . . ?
N2A C7 N7A C8 -170.4(6) . . . . ?
N2A C7 N7A C8A -161.5(7) . . . . ?
N2A C7 N7A C7A -69(4) . . . . ?
N2A C7 N3A C9 -177.1(4) . . . . ?
N2A C7 N3A C9A 165.0(4) . . . . ?
N2A C7 N3A C7A 62(3) . . . . ?
N2A C7A N3A C7 -102(4) . . . . ?
N2A C7A N3A C9 -164.1(4) . . . . ?
N2A C7A N3A C9A 176.2(4) . . . . ?
N3A C7 N3 C9 90.7(12) . . . . ?
N3A C7 N3 C9A 70.3(11) . . . . ?
N3A C7 N3 C7A -3(4) . . . . ?
N3A C7 N7A C8 -37.7(10) . . . . ?
N3A C7 N7A C8A -28.8(10) . . . . ?
N3A C7 N7A C7A 63(4) . . . . ?
N3A C7 N2A C7A -60(4) . . . . ?
N3A C9 N10 C9A 68.8(12) . . . . ?
N3A C9 N10 N10A 68.6(7) . . . . ?
N3A C9 N5A C8 50.5(5) . . . . ?
N3A C9 N5A C9A -59.8(11) . . . . ?
N3A C9 N5A C8A 44.6(5) . . . . ?
N3A C9 N10A N10 -119.7(7) . . . . ?
N3A C9 N10A C9A 60.6(12) . . . . ?
N3A C9A N5A C8 9.5(6) . . . . ?
N3A C9A N5A C9 86.2(13) . . . . ?
N3A C9A N5A C8A 2.5(6) . . . . ?
N3A C9A N10A C9 -93.9(14) . . . . ?
N3A C9A N10A N10 -94.1(7) . . . . ?
N3A C7A N2A C7 104(4) . . . . ?
N10A C9 N10 C9A 0.2(14) . . . . ?
N10A C9 N5A C8 167.9(3) . . . . ?
N10A C9 N5A C9A 57.6(11) . . . . ?
N10A C9 N5A C8A 162.0(4) . . . . ?
N10A C9 N3A C7 -173.6(4) . . . . ?
N10A C9 N3A C9A -56.2(12) . . . . ?
N10A C9 N3A C7A -163.1(4) . . . . ?
N10A N10 C9A N5 -118.2(7) . . . . ?
N10A N10 C9A N3 117.6(6) . . . . ?
N10A N10 C9A N5A -104.3(7) . . . . ?
N10A N10 C9A N3A 98.8(7) . . . . ?
N10A C9A N5A C8 -172.4(4) . . . . ?
N10A C9A N5A C9 -95.8(14) . . . . ?
N10A C9A N5A C8A -179.5(4) . . . . ?
N10A C9A N3A C7 166.8(4) . . . . ?
N10A C9A N3A C9 98.4(15) . . . . ?
N10A C9A N3A C7A 179.0(4) . . . . ?

_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 0.000 0.000 -0.917 1878.3 586.1 ?
2 0.333 0.667 0.250 87.4 21.3 ?
3 0.333 0.667 0.750 87.4 21.0 ?
4 0.667 0.333 0.250 87.4 21.6 ?
5 0.667 0.333 0.750 87.4 21.3 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.831
