# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_ei_1502_autored
_database_code_depnum_ccdc_archive 'CCDC 2296208'
loop_
_audit_author_name
_audit_author_address
'O.P. Demidov'
;North Caucasus Federal University
Russia
;
_audit_update_record             
;
2023-09-20 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_audit_creation_date             2022-02-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 Cu2 F24 N2 O10'
_chemical_formula_sum            'C54 H46 Cu2 F24 N2 O10'
_chemical_formula_weight         1466.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C54 H46 Cu2 F24 N2 O10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3736(5)
_cell_length_b                   13.0106(6)
_cell_length_c                   13.5156(7)
_cell_angle_alpha                99.681(4)
_cell_angle_beta                 103.799(4)
_cell_angle_gamma                107.618(4)
_cell_volume                     1473.32(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11307
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0110
_cell_measurement_theta_min      4.3020
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.636
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (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 violet'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             738
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -2 3 0.0745
-6 0 5 0.0715
5 -6 -3 0.0785
4 -1 -8 0.0613
3 -6 -5 0.0671
-2 7 4 0.0427
1 -5 -6 0.0595
0 6 4 0.0510
4 3 2 0.0705
4 5 -4 0.0917
6 -2 -1 0.0806
-1 8 -4 0.1045
-5 7 -1 0.0982
-4 4 6 0.0544
3 -2 -8 0.0556
-3 6 5 0.0452
1 -2 -8 0.0556
1 -8 4 0.0760
-1 -2 -7 0.0609
0 -5 -5 0.0613
-4 0 -3 0.0879
-3 -4 -1 0.0752

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.112
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
-5.1159 -2.2073 3.0397 0.1715 -0.9246 -0.3401
-5.5632 -0.2222 4.6805 0.4684 -0.8617 -0.1949
5.1934 -5.9236 -2.6935 -0.6190 0.5847 -0.5244
4.1022 -1.4494 -7.5562 -0.8948 0.4261 0.1331
3.0476 -5.8381 -5.1811 -0.9018 0.1169 -0.4161
-1.5118 6.5242 4.1243 0.8358 0.1569 0.5262
1.3339 -4.8522 -6.0018 -0.9441 -0.1765 -0.2785
0.2178 5.6906 4.0522 0.7888 0.4303 0.4390
3.7452 3.0049 1.9418 0.4173 0.8782 0.2336
3.7780 4.6441 -4.0245 -0.1428 0.7590 0.6352
5.9862 -1.7291 -1.0398 -0.1808 0.9720 -0.1504
-1.1439 7.9522 -4.3011 -0.0062 0.0070 1.0000
-4.8519 6.8182 -0.5273 0.3193 -0.5899 0.7417
-4.4578 4.2120 5.9539 0.8810 -0.4197 0.2183
2.6325 -1.7327 -8.1231 -0.9835 0.1282 0.1277
-3.0579 5.6409 5.4013 0.9142 -0.1203 0.3870
0.8829 -1.7009 -7.9643 -0.9750 -0.1820 0.1277
1.1993 -7.9462 4.3152 0.0085 0.0038 -1.0000
-0.8837 -2.0120 -6.8083 -0.8771 -0.4774 0.0534
-0.4382 -4.6300 -5.0933 -0.8416 -0.4573 -0.2875
-4.2361 -0.3809 -3.4270 -0.4273 -0.8987 0.0990
-3.4190 -3.9867 -1.2821 -0.4012 -0.8413 -0.3624

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24302
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.199
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  33.00   1.00    1.00    --  -40.82  38.00-150.00   98
  2  ω   -129.00  47.00   1.00    1.00    --  -40.82   0.00   0.00  176
  3  ω      6.00  82.00   1.00    1.00    --   40.82 -99.00   0.00   76
  4  ω      7.00  42.00   1.00    1.00    --   40.82  82.00 -47.90   35
  5  ω      8.00  42.00   1.00    1.00    --   40.82  78.00-126.95   34
  6  ω      6.00  32.00   1.00    1.00    --   40.82  85.00 -86.06   26
  7  ω     27.00  97.00   1.00    1.00    --   40.82-125.00 120.00   70
  8  ω     84.00 178.00   1.00    3.03    --  112.00  30.00   0.00   94
  9  ω     84.00 178.00   1.00    3.03    --  112.00  30.00 -90.00   94
 10  ω     40.00 139.00   1.00    3.03    --  112.00 -52.00  57.88   99
 11  ω     39.00 138.00   1.00    3.03    --  112.00 -45.00-180.00   99
 12  ω     30.00 106.00   1.00    3.03    --  112.00 -95.00 150.00   76
 13  ω    103.00 178.00   1.00    3.03    --  112.00  77.00 150.00   75
 14  ω     30.00 106.00   1.00    3.03    --  112.00 -95.00 -60.00   76
 15  ω     30.00 106.00   1.00    3.03    --  112.00 -95.00  90.00   76
 16  ω    104.00 178.00   1.00    3.03    --  112.00 111.00-180.00   74
 17  ω     36.00 109.00   1.00    3.03    --  112.00-111.00  60.00   73
 18  ω     36.00 109.00   1.00    3.03    --  112.00-111.00-150.00   73
 19  ω     86.00 178.00   1.00    3.03    --  112.00  45.00-150.00   92
 20  ω     39.00 138.00   1.00    3.03    --  112.00 -45.00 -60.00   99
 21  ω    103.00 178.00   1.00    3.03    --  112.00  77.00-120.00   75
 22  ω     30.00 106.00   1.00    3.03    --  112.00 -95.00-120.00   76
 23  ω     84.00 178.00   1.00    3.03    --  112.00  30.00 120.00   94
 24  ω     83.00 178.00   1.00    3.03    --  112.00  61.00-180.00   95
 25  ω     30.00 106.00   1.00    3.03    --  112.00 -95.00 120.00   76
 26  ω     36.00 109.00   1.00    3.03    --  112.00-111.00 -60.00   73
 27  ω     36.00 109.00   1.00    3.03    --  112.00-111.00-120.00   73
 28  ω     39.00 138.00   1.00    3.03    --  112.00 -45.00-120.00   99
 29  ω     61.00 146.00   1.00    3.03    --  112.00 178.00-120.00   85
 30  ω     36.00 109.00   1.00    3.03    --  112.00-111.00   0.00   73
 31  ω     40.00 141.00   1.00    3.03    --  112.00 -61.00-180.00  101
 32  ω    104.00 178.00   1.00    3.03    --  112.00 111.00 120.00   74
 33  ω    103.00 178.00   1.00    3.03    --  112.00  77.00 120.00   75
 34  ω     61.00 146.00   1.00    3.03    --  112.00 178.00 150.00   85
 35  ω     83.00 136.00   1.00    3.03    --  112.00  61.00  60.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0062385000
_diffrn_orient_matrix_UB_12      0.0597972000
_diffrn_orient_matrix_UB_13      0.1103397000
_diffrn_orient_matrix_UB_21      0.1811399000
_diffrn_orient_matrix_UB_22      0.0449560000
_diffrn_orient_matrix_UB_23      0.0333257000
_diffrn_orient_matrix_UB_31      -0.0015935000
_diffrn_orient_matrix_UB_32      0.1046603000
_diffrn_orient_matrix_UB_33      -0.0385609000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5381
_reflns_number_total             6115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (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         0.936
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.028
_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)+(0.0897P)²+0.6085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1373
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C1(H1), C22(H22), C3(H3), C19(H19)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_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
Cu Cu 0.61022(3) 0.51795(2) 0.74389(2) 0.02196(12) Uani 1 1 d . . . . .
F10 F 0.51264(17) 0.35397(11) 0.38963(11) 0.0342(3) Uani 1 1 d . . . . .
F12 F 0.75764(18) 0.40949(12) 0.39948(12) 0.0359(3) Uani 1 1 d . . . . .
F11 F 0.66606(19) 0.28356(11) 0.47602(12) 0.0357(3) Uani 1 1 d . . . . .
O1 O 0.88303(17) 0.27356(11) 0.91512(12) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.59203(18) 0.43954(12) 0.60281(12) 0.0245(3) Uani 1 1 d . . . . .
F2 F 0.07984(18) 0.34152(15) 0.61603(13) 0.0469(4) Uani 1 1 d . . . . .
O4 O 0.61497(18) 0.61547(12) 0.87120(12) 0.0252(3) Uani 1 1 d . . . . .
F4 F 0.4220(2) 0.74509(15) 1.00495(13) 0.0482(4) Uani 1 1 d . . . . .
O5 O 0.80392(18) 0.63647(12) 0.75170(12) 0.0256(3) Uani 1 1 d . . . . .
F6 F 0.5628(2) 0.66353(14) 1.08387(12) 0.0439(4) Uani 1 1 d . . . . .
O3 O 0.38362(17) 0.43582(12) 0.71252(12) 0.0246(3) Uani 1 1 d . . . . .
F8 F 1.0062(2) 0.83254(12) 0.75408(15) 0.0472(4) Uani 1 1 d . . . . .
F1 F 0.09685(19) 0.30383(14) 0.76554(15) 0.0480(4) Uani 1 1 d . . . . .
F3 F 0.02834(18) 0.44053(15) 0.73632(16) 0.0509(4) Uani 1 1 d . . . . .
F7 F 1.0799(2) 0.75496(13) 0.63343(15) 0.0493(4) Uani 1 1 d . . . . .
F9 F 1.13704(19) 0.72642(15) 0.78663(16) 0.0524(4) Uani 1 1 d . . . . .
F5 F 0.6672(2) 0.79301(13) 1.01706(16) 0.0546(5) Uani 1 1 d . . . . .
N1 N 0.73129(19) 0.40956(13) 0.82767(13) 0.0194(3) Uani 1 1 d . . . . .
C9 C 1.0726(2) 0.42888(16) 1.04140(16) 0.0214(4) Uani 1 1 d . . . . .
H9 H 1.120695 0.380556 1.068474 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8595(2) 0.45354(16) 0.91019(16) 0.0202(4) Uani 1 1 d . . . . .
C8 C 0.9404(2) 0.38591(16) 0.95727(16) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.7455(2) 0.22531(16) 0.83213(16) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.6723(2) 0.29335(16) 0.78816(16) 0.0205(4) Uani 1 1 d . . . . .
C21 C 0.6936(2) 0.46640(17) 0.55589(17) 0.0234(4) Uani 1 1 d . . . . .
C2 C 0.4645(2) 0.12707(17) 0.66670(16) 0.0230(4) Uani 1 1 d . . . . .
C20 C 0.4978(3) 0.61846(17) 0.89941(17) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.5311(2) 0.24237(16) 0.70520(16) 0.0213(4) Uani 1 1 d . . . . .
H1 H 0.479971 0.287515 0.674684 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6839(2) 0.10846(16) 0.79653(17) 0.0228(4) Uani 1 1 d . . . . .
C10 C 0.3024(2) 0.07342(17) 0.58295(18) 0.0264(4) Uani 1 1 d . . . . .
C22 C 0.8296(3) 0.56039(18) 0.58700(18) 0.0269(4) Uani 1 1 d . . . . .
H22 H 0.894175 0.571530 0.542326 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5428(2) 0.06310(16) 0.71394(17) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.497046 -0.015870 0.688182 0.029 Uiso 1 1 calc R U . . .
C26 C 0.6572(3) 0.37806(18) 0.45396(18) 0.0273(4) Uani 1 1 d . . . . .
C23 C 0.8723(2) 0.63832(17) 0.68267(17) 0.0246(4) Uani 1 1 d . . . . .
C19 C 0.3402(3) 0.54978(19) 0.85158(19) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.261959 0.562706 0.880100 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2972(2) 0.46254(17) 0.76239(18) 0.0251(4) Uani 1 1 d . . . . .
C27 C 1.0259(3) 0.74024(19) 0.7142(2) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.5386(3) 0.70785(19) 1.00216(19) 0.0305(5) Uani 1 1 d . . . . .
C14 C 0.7638(3) 0.03529(17) 0.84809(18) 0.0290(5) Uani 1 1 d . . . . .
C13 C 0.2756(3) -0.0440(2) 0.5207(2) 0.0364(5) Uani 1 1 d . . . . .
H13A H 0.358309 -0.040636 0.487235 0.055 Uiso 1 1 calc R U . . .
H13B H 0.172740 -0.074021 0.466323 0.055 Uiso 1 1 calc R U . . .
H13C H 0.278752 -0.092552 0.568686 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1228(3) 0.3865(2) 0.7185(2) 0.0306(5) Uani 1 1 d . . . . .
C15 C 0.6705(3) -0.08998(18) 0.7953(2) 0.0360(5) Uani 1 1 d . . . . .
H15A H 0.564844 -0.109634 0.802924 0.054 Uiso 1 1 calc R U . . .
H15B H 0.725094 -0.134295 0.829212 0.054 Uiso 1 1 calc R U . . .
H15C H 0.662139 -0.105611 0.720220 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9290(3) 0.0612(2) 0.8357(2) 0.0399(6) Uani 1 1 d . . . . .
H17A H 0.920657 0.048680 0.760602 0.060 Uiso 1 1 calc R U . . .
H17B H 0.977890 0.012183 0.866037 0.060 Uiso 1 1 calc R U . . .
H17C H 0.993819 0.139292 0.872420 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7718(4) 0.0549(2) 0.9648(2) 0.0414(6) Uani 1 1 d . . . . .
H16A H 0.837104 0.132690 1.002155 0.062 Uiso 1 1 calc R U . . .
H16B H 0.817865 0.005106 0.996156 0.062 Uiso 1 1 calc R U . . .
H16C H 0.665438 0.039346 0.970484 0.062 Uiso 1 1 calc R U . . .
C11 C 0.1801(3) 0.0654(3) 0.6420(2) 0.0433(6) Uani 1 1 d . . . . .
H11A H 0.191468 0.017697 0.690048 0.065 Uiso 1 1 calc R U . . .
H11B H 0.074188 0.033249 0.591141 0.065 Uiso 1 1 calc R U . . .
H11C H 0.196698 0.140195 0.682658 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2817(4) 0.1447(2) 0.5056(2) 0.0525(8) Uani 1 1 d . . . . .
H12A H 0.279713 0.215573 0.542631 0.079 Uiso 1 1 calc R U . . .
H12B H 0.182528 0.104808 0.448500 0.079 Uiso 1 1 calc R U . . .
H12C H 0.369509 0.159477 0.476133 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu O2 1.9470(15) . ?
Cu O4 1.9410(15) . ?
Cu O5 1.9608(15) . ?
Cu O3 1.9691(15) . ?
Cu N1 2.3349(16) . ?
F10 C26 1.334(3) . ?
F12 C26 1.340(3) . ?
F11 C26 1.334(3) . ?
O1 C8 1.359(2) . ?
O1 C5 1.378(2) . ?
O2 C21 1.262(3) . ?
F2 C24 1.320(3) . ?
O4 C20 1.255(3) . ?
F4 C25 1.329(3) . ?
O5 C23 1.251(3) . ?
F6 C25 1.333(3) . ?
O3 C18 1.259(3) . ?
F8 C27 1.315(3) . ?
F1 C24 1.329(3) . ?
F3 C24 1.326(3) . ?
F7 C27 1.327(3) . ?
F9 C27 1.327(3) . ?
F5 C25 1.313(3) . ?
N1 C7 1.321(3) . ?
N1 C6 1.399(2) . ?
C9 H9 0.9500 . ?
C9 C7 1.431(3) 2_767 ?
C9 C8 1.355(3) . ?
C7 C8 1.454(3) . ?
C5 C6 1.399(3) . ?
C5 C4 1.402(3) . ?
C6 C1 1.400(3) . ?
C21 C22 1.387(3) . ?
C21 C26 1.530(3) . ?
C2 C1 1.388(3) . ?
C2 C10 1.533(3) . ?
C2 C3 1.402(3) . ?
C20 C19 1.396(3) . ?
C20 C25 1.537(3) . ?
C1 H1 0.9500 . ?
C4 C3 1.395(3) . ?
C4 C14 1.536(3) . ?
C10 C13 1.530(3) . ?
C10 C11 1.534(3) . ?
C10 C12 1.526(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C3 H3 0.9500 . ?
C23 C27 1.540(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(3) . ?
C18 C24 1.537(3) . ?
C14 C15 1.542(3) . ?
C14 C17 1.539(4) . ?
C14 C16 1.534(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu O5 91.52(7) . . ?
O2 Cu O3 87.74(7) . . ?
O2 Cu N1 94.19(6) . . ?
O4 Cu O2 169.13(7) . . ?
O4 Cu O5 85.69(7) . . ?
O4 Cu O3 91.11(7) . . ?
O4 Cu N1 96.57(6) . . ?
O5 Cu O3 159.00(6) . . ?
O5 Cu N1 96.73(6) . . ?
O3 Cu N1 104.25(6) . . ?
C8 O1 C5 119.50(15) . . ?
C21 O2 Cu 125.11(14) . . ?
C20 O4 Cu 126.01(15) . . ?
C23 O5 Cu 125.36(14) . . ?
C18 O3 Cu 125.27(14) . . ?
C7 N1 Cu 122.68(13) . . ?
C7 N1 C6 117.18(17) . . ?
C6 N1 Cu 120.09(13) . . ?
C7 C9 H9 119.7 2_767 . ?
C8 C9 H9 119.7 . . ?
C8 C9 C7 120.56(18) . 2_767 ?
N1 C7 C9 121.80(18) . 2_767 ?
N1 C7 C8 122.26(18) . . ?
C9 C7 C8 115.95(18) 2_767 . ?
O1 C8 C7 119.22(18) . . ?
C9 C8 O1 117.28(18) . . ?
C9 C8 C7 123.49(18) . . ?
O1 C5 C6 119.47(17) . . ?
O1 C5 C4 117.61(17) . . ?
C6 C5 C4 122.91(18) . . ?
N1 C6 C1 119.21(18) . . ?
C5 C6 N1 122.25(18) . . ?
C5 C6 C1 118.47(18) . . ?
O2 C21 C22 128.5(2) . . ?
O2 C21 C26 112.35(18) . . ?
C22 C21 C26 119.1(2) . . ?
C1 C2 C10 119.86(18) . . ?
C1 C2 C3 117.84(18) . . ?
C3 C2 C10 122.01(18) . . ?
O4 C20 C19 128.4(2) . . ?
O4 C20 C25 113.9(2) . . ?
C19 C20 C25 117.6(2) . . ?
C6 C1 H1 119.4 . . ?
C2 C1 C6 121.20(18) . . ?
C2 C1 H1 119.4 . . ?
C5 C4 C14 122.01(18) . . ?
C3 C4 C5 115.67(18) . . ?
C3 C4 C14 122.28(18) . . ?
C2 C10 C11 106.65(19) . . ?
C13 C10 C2 112.09(18) . . ?
C13 C10 C11 108.8(2) . . ?
C12 C10 C2 111.01(18) . . ?
C12 C10 C13 108.7(2) . . ?
C12 C10 C11 109.6(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 123.91(18) . . ?
C4 C3 H3 118.0 . . ?
F10 C26 F12 107.20(18) . . ?
F10 C26 F11 107.43(18) . . ?
F10 C26 C21 111.86(17) . . ?
F12 C26 C21 112.81(18) . . ?
F11 C26 F12 107.22(18) . . ?
F11 C26 C21 110.06(18) . . ?
O5 C23 C22 128.4(2) . . ?
O5 C23 C27 112.90(19) . . ?
C22 C23 C27 118.6(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
O3 C18 C19 128.3(2) . . ?
O3 C18 C24 114.60(19) . . ?
C19 C18 C24 117.1(2) . . ?
F8 C27 F7 107.8(2) . . ?
F8 C27 F9 108.1(2) . . ?
F8 C27 C23 111.29(19) . . ?
F7 C27 F9 107.1(2) . . ?
F7 C27 C23 112.5(2) . . ?
F9 C27 C23 109.77(19) . . ?
F4 C25 F6 106.7(2) . . ?
F4 C25 C20 112.0(2) . . ?
F6 C25 C20 109.37(18) . . ?
F5 C25 F4 108.9(2) . . ?
F5 C25 F6 107.4(2) . . ?
F5 C25 C20 112.2(2) . . ?
C4 C14 C15 111.45(17) . . ?
C4 C14 C17 109.72(19) . . ?
C17 C14 C15 107.4(2) . . ?
C16 C14 C4 109.97(19) . . ?
C16 C14 C15 107.1(2) . . ?
C16 C14 C17 111.2(2) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F2 C24 F1 107.7(2) . . ?
F2 C24 F3 108.0(2) . . ?
F2 C24 C18 112.09(19) . . ?
F1 C24 C18 109.79(19) . . ?
F3 C24 F1 106.7(2) . . ?
F3 C24 C18 112.24(19) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu O2 C21 C22 -6.9(3) . . . . ?
Cu O2 C21 C26 170.84(13) . . . . ?
Cu O4 C20 C19 4.4(3) . . . . ?
Cu O4 C20 C25 -177.77(13) . . . . ?
Cu O5 C23 C22 0.3(3) . . . . ?
Cu O5 C23 C27 -177.45(13) . . . . ?
Cu O3 C18 C19 -3.5(3) . . . . ?
Cu O3 C18 C24 177.61(13) . . . . ?
Cu N1 C7 C9 4.3(3) . . . 2_767 ?
Cu N1 C7 C8 -175.59(14) . . . . ?
Cu N1 C6 C5 176.53(15) . . . . ?
Cu N1 C6 C1 -6.7(2) . . . . ?
O1 C5 C6 N1 -2.0(3) . . . . ?
O1 C5 C6 C1 -178.83(18) . . . . ?
O1 C5 C4 C3 178.65(18) . . . . ?
O1 C5 C4 C14 0.9(3) . . . . ?
O2 C21 C22 C23 2.3(3) . . . . ?
O2 C21 C26 F10 54.3(2) . . . . ?
O2 C21 C26 F12 175.27(17) . . . . ?
O2 C21 C26 F11 -65.0(2) . . . . ?
O4 C20 C19 C18 2.0(4) . . . . ?
O4 C20 C25 F4 150.8(2) . . . . ?
O4 C20 C25 F6 -91.1(2) . . . . ?
O4 C20 C25 F5 27.9(3) . . . . ?
O5 C23 C27 F8 -45.3(3) . . . . ?
O5 C23 C27 F7 -166.49(19) . . . . ?
O5 C23 C27 F9 74.3(2) . . . . ?
O3 C18 C24 F2 -28.7(3) . . . . ?
O3 C18 C24 F1 91.0(2) . . . . ?
O3 C18 C24 F3 -150.5(2) . . . . ?
N1 C7 C8 O1 0.2(3) . . . . ?
N1 C7 C8 C9 179.52(19) . . . . ?
N1 C6 C1 C2 -177.05(19) . . . . ?
C9 C7 C8 O1 -179.69(17) 2_767 . . . ?
C9 C7 C8 C9 -0.4(3) 2_767 . . . ?
C7 N1 C6 C5 -0.9(3) . . . . ?
C7 N1 C6 C1 175.90(18) . . . . ?
C7 C9 C8 O1 179.73(18) 2_767 . . . ?
C7 C9 C8 C7 0.4(4) 2_767 . . . ?
C8 O1 C5 C6 4.0(3) . . . . ?
C8 O1 C5 C4 -175.06(18) . . . . ?
C5 O1 C8 C9 177.48(18) . . . . ?
C5 O1 C8 C7 -3.2(3) . . . . ?
C5 C6 C1 C2 -0.1(3) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C5 C4 C14 C15 178.9(2) . . . . ?
C5 C4 C14 C17 -62.3(3) . . . . ?
C5 C4 C14 C16 60.3(3) . . . . ?
C6 N1 C7 C9 -178.32(18) . . . 2_767 ?
C6 N1 C7 C8 1.8(3) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C6 C5 C4 C14 -178.2(2) . . . . ?
C21 C22 C23 O5 1.4(4) . . . . ?
C21 C22 C23 C27 179.03(19) . . . . ?
C20 C19 C18 O3 -2.5(4) . . . . ?
C20 C19 C18 C24 176.40(19) . . . . ?
C1 C2 C10 C13 158.2(2) . . . . ?
C1 C2 C10 C11 -82.9(3) . . . . ?
C1 C2 C10 C12 36.4(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C4 C5 C6 N1 177.01(19) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C10 C2 C1 C6 174.30(19) . . . . ?
C10 C2 C3 C4 -174.4(2) . . . . ?
C22 C21 C26 F10 -127.7(2) . . . . ?
C22 C21 C26 F12 -6.7(3) . . . . ?
C22 C21 C26 F11 113.0(2) . . . . ?
C22 C23 C27 F8 136.7(2) . . . . ?
C22 C23 C27 F7 15.5(3) . . . . ?
C22 C23 C27 F9 -103.7(2) . . . . ?
C3 C2 C1 C6 0.3(3) . . . . ?
C3 C2 C10 C13 -28.1(3) . . . . ?
C3 C2 C10 C11 90.8(3) . . . . ?
C3 C2 C10 C12 -149.8(3) . . . . ?
C3 C4 C14 C15 1.3(3) . . . . ?
C3 C4 C14 C17 120.1(2) . . . . ?
C3 C4 C14 C16 -117.4(2) . . . . ?
C26 C21 C22 C23 -175.34(18) . . . . ?
C19 C20 C25 F4 -31.2(3) . . . . ?
C19 C20 C25 F6 86.9(2) . . . . ?
C19 C20 C25 F5 -154.0(2) . . . . ?
C19 C18 C24 F2 152.3(2) . . . . ?
C19 C18 C24 F1 -88.1(2) . . . . ?
C19 C18 C24 F3 30.5(3) . . . . ?
C25 C20 C19 C18 -175.70(19) . . . . ?
C14 C4 C3 C2 178.4(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 2.366
_oxdiff_exptl_absorpt_empirical_full_min 0.510
####################################################################### 
# 
# 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_ka_216_6
_database_code_depnum_ccdc_archive 'CCDC 2296209'
loop_
_audit_author_name
_audit_author_address
'Denis Korchagin'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2023-10-30 downloaded from the CCDC.
;
_audit_creation_date             2021-04-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cu F12 N2 O6'
_chemical_formula_sum            'C36 H28 Cu F12 N2 O6'
_chemical_formula_weight         876.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H28 Cu F12 N2 O6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5270(2)
_cell_length_b                   13.6628(3)
_cell_length_c                   15.3279(2)
_cell_angle_alpha                91.565(2)
_cell_angle_beta                 97.827(2)
_cell_angle_gamma                106.988(2)
_cell_volume                     1885.58(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.1090
_cell_measurement_theta_min      4.2990
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.626
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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            brown
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 7 -4 0.0709
-2 8 -4 0.0561
0 7 -6 0.0647
2 7 -2 0.0714
-1 -7 -2 0.0570
-3 -5 -2 0.0764
1 0 -10 0.1118
4 3 4 0.0764
-6 3 -3 0.1064
5 -3 5 0.0820
4 -7 3 0.0664
-3 8 -2 0.0559
3 -8 3 0.0507
2 1 -10 0.1254
2 -9 1 0.0406
1 7 -5 0.0677
0 -9 0 0.0401
0 -8 -1 0.0456
-2 -1 10 0.1178
-4 -3 -3 0.0893
-3 -2 -6 0.0851
0 8 1 0.0057

_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.181
_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
-3.8179 6.8769 -4.3309 0.5341 -0.7742 0.3396
-2.4895 7.9686 -4.0933 0.7290 -0.5571 0.3977
-0.2037 7.3146 -5.6822 0.7259 -0.2548 0.6389
2.2126 6.9457 -2.1356 0.8708 0.2598 0.4175
-1.3655 -7.2649 -2.1256 -0.9585 -0.2849 0.0092
-3.2375 -5.4193 -1.6450 -0.8201 -0.5650 -0.0904
0.8658 -0.1092 -9.9414 -0.1824 -0.2348 0.9548
4.1298 2.8349 3.7743 0.6046 0.7891 -0.1086
-5.7171 2.5240 -2.5031 -0.0252 -0.9996 0.0091
5.0236 -2.6355 4.6438 0.0250 0.9703 -0.2405
4.2027 -7.0023 3.3975 -0.5505 0.8002 -0.2378
-3.2378 8.3384 -2.0262 0.7809 -0.5985 0.1788
3.0710 -8.2866 2.5469 -0.7717 0.5916 -0.2337
2.2778 0.7383 -9.5662 -0.0092 0.0010 1.0000
1.6753 -8.8172 1.3397 -0.9245 0.3269 -0.1960
1.0932 7.1234 -4.9146 0.7804 -0.0211 0.6249
0.1700 -8.5045 -0.3581 -0.9943 0.0253 -0.1038
0.3861 -8.4717 -1.2714 -0.9996 0.0252 -0.0090
-2.2449 -0.7639 9.5779 0.0080 0.0047 -1.0000
-4.4235 -2.9467 -2.6660 -0.6080 -0.7939 -0.0091
-3.1574 -2.3723 -6.2926 -0.5582 -0.7304 0.3937
-0.3861 8.4717 1.2714 0.9996 -0.0252 0.0090

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39179
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.356
_diffrn_reflns_theta_min         2.917
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2529
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -14.00   1.00    4.25    --  -41.72 -57.00-150.00  100
  2  ω   -116.00 -17.00   1.00    4.25    --  -41.72 -38.00 -30.00   99
  3  ω    -66.00  33.00   1.00    4.25    --  -41.72  38.00 150.00   99
  4  ω      7.00  33.00   1.00    4.25    --   41.72  84.00 -37.33   26
  5  ω    -30.00  70.00   1.00    4.25    --   41.72 -57.00 -60.00  100
  6  ω     27.00  98.00   1.00    4.25    --   41.72-125.00-180.00   71
  7  ω     36.00 109.00   1.00   17.01    --  112.00-111.00-120.00   73
  8  ω    103.00 178.00   1.00   17.01    --  112.00  77.00-120.00   75
  9  ω     36.00 145.00   1.00   17.01    --  112.00 -77.00  60.00  109
 10  ω     36.00 109.00   1.00   17.01    --  112.00-111.00-180.00   73
 11  ω     39.00 138.00   1.00   17.01    --  112.00 -45.00  90.00   99
 12  ω     36.00 109.00   1.00   17.01    --  112.00-111.00   0.00   73
 13  ω     36.00 109.00   1.00   17.01    --  112.00-111.00 -90.00   73
 14  ω     36.00 109.00   1.00   17.01    --  112.00-111.00  30.00   73
 15  ω    104.00 178.00   1.00   17.01    --  112.00 111.00-120.00   74
 16  ω     36.00 140.00   1.00   17.01    --  112.00 -30.00-180.00  104
 17  ω     30.00 106.00   1.00   17.01    --  112.00 -95.00  90.00   76
 18  ω     86.00 178.00   1.00   17.01    --  112.00  45.00  30.00   92
 19  ω     36.00 109.00   1.00   17.01    --  112.00-111.00-150.00   73
 20  ω     87.00 178.00   1.00   17.01    --  112.00  33.00 139.00   91
 21  ω     30.00 106.00   1.00   17.01    --  112.00 -95.00 -90.00   76
 22  ω     36.00 109.00   1.00   17.01    --  112.00-111.00 120.00   73
 23  ω     30.00 106.00   1.00   17.01    --  112.00 -95.00  30.00   76
 24  ω     36.00 140.00   1.00   17.01    --  112.00 -30.00  90.00  104
 25  ω     40.00 141.00   1.00   17.01    --  112.00 -61.00-120.00  101
 26  ω    104.00 178.00   1.00   17.01    --  112.00 111.00   0.00   74
 27  ω     61.00 146.00   1.00   17.01    --  112.00 178.00  60.00   85
 28  ω     61.00 146.00   1.00   17.01    --  112.00 178.00  30.00   85
 29  ω     36.00 109.00   1.00   17.01    --  112.00-111.00  90.00   73
 30  ω     36.00 109.00   1.00   17.01    --  112.00-111.00 -30.00   73
 31  ω     40.00 141.00   1.00   17.01    --  112.00 -61.00 120.00  101
 32  ω     40.00 141.00   1.00   17.01    --  112.00 -61.00   0.00  101
 33  ω    103.00 178.00   1.00   17.01    --  112.00  77.00 120.00   75
 34  ω     30.00 165.00   1.00   17.01    --  112.00 -15.00  30.00  135
 35  ω     24.00 178.00   1.00   17.01    --  112.00   0.00-120.00  154
 36  ω    104.00 178.00   1.00   17.01    --  112.00 111.00 -30.00   74
 37  ω     53.00  84.00   1.00   17.01    --  112.00 -95.00 -60.00   31
 38  ω     62.00  88.00   1.00   17.01    --  112.00 -95.00   0.00   26
 39  ω     73.00  99.00   1.00   17.01    --  112.00 -61.00  30.00   26
 40  ω     42.00  68.00   1.00   17.01    --  112.00 -30.00 -30.00   26
 41  ω     76.00 102.00   1.00   17.01    --  112.00 -30.00 -30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0467964000
_diffrn_orient_matrix_UB_12      0.1169582000
_diffrn_orient_matrix_UB_13      0.0211342000
_diffrn_orient_matrix_UB_21      0.1578684000
_diffrn_orient_matrix_UB_22      -0.0013944000
_diffrn_orient_matrix_UB_23      0.0373813000
_diffrn_orient_matrix_UB_31      0.0462822000
_diffrn_orient_matrix_UB_32      0.0170113000
_diffrn_orient_matrix_UB_33      -0.0921977000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6376
_reflns_number_total             7869
_reflns_odcompleteness_completeness 98.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.074
_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)+(0.0737P)²+0.2209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1269
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F12A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F11A) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(2)
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F7)=Sof(F9)=Sof(F8)=FVAR(3)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(4)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(4)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(5)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(5)
4.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C13(H13), C15(H15), C4(H4), C34(H34), C7(H7), C6(H6),
 C29(H29), C5(H5)
4.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F),
 C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F)
;
_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
Cu2 Cu 0.5000 0.5000 1.0000 0.05676(12) Uani 1 2 d S . P . .
Cu1 Cu 1.0000 0.5000 0.5000 0.06052(12) Uani 1 2 d S . P . .
O2 O 0.81515(12) 0.70619(7) 0.75872(6) 0.0462(2) Uani 1 1 d . . . . .
O5 O 0.70258(12) 0.58938(8) 1.01619(7) 0.0506(2) Uani 1 1 d . . . . .
O6 O 0.55517(12) 0.40320(8) 1.07842(7) 0.0518(2) Uani 1 1 d . . . . .
O3 O 0.79339(12) 0.41440(8) 0.48423(7) 0.0515(2) Uani 1 1 d . . . . .
O1 O 0.67825(13) 0.28754(7) 0.74730(7) 0.0524(3) Uani 1 1 d . . . . .
O4 O 0.95170(12) 0.59653(8) 0.41989(7) 0.0527(2) Uani 1 1 d . . . . .
N1 N 0.56617(13) 0.39530(8) 0.86842(7) 0.0432(2) Uani 1 1 d . . . . .
N2 N 0.92371(13) 0.59987(8) 0.63615(7) 0.0413(2) Uani 1 1 d . . . . .
F1 F 0.9743(8) 0.6707(9) 0.9711(5) 0.112(3) Uani 0.39(2) 1 d . . P A 1
F7 F 0.5265(13) 0.3314(12) 0.5275(7) 0.121(4) Uani 0.44(2) 1 d . . P B 1
C11 C 0.83798(14) 0.55044(9) 0.69103(8) 0.0379(2) Uani 1 1 d . . . . .
C18 C 0.77956(14) 0.60245(9) 0.75487(8) 0.0379(2) Uani 1 1 d . . . . .
C2 C 0.65002(14) 0.44350(9) 0.81201(8) 0.0379(2) Uani 1 1 d . . . . .
C12 C 0.96445(14) 0.70735(10) 0.64489(8) 0.0404(3) Uani 1 1 d . . . . .
C9 C 0.70998(15) 0.39131(9) 0.74865(8) 0.0394(3) Uani 1 1 d . . . . .
F9 F 0.4262(8) 0.3903(11) 0.4152(11) 0.134(4) Uani 0.44(2) 1 d . . P B 1
C17 C 0.91290(15) 0.76045(10) 0.70661(8) 0.0401(3) Uani 1 1 d . . . . .
C3 C 0.53434(16) 0.28832(10) 0.86462(9) 0.0440(3) Uani 1 1 d . . . . .
C10 C 0.79677(16) 0.44086(10) 0.69167(8) 0.0426(3) Uani 1 1 d . . . . .
H10 H 0.8306 0.4035 0.6521 0.051 Uiso 1 1 calc R U . . .
C1 C 0.68975(16) 0.55280(9) 0.81064(8) 0.0418(3) Uani 1 1 d . . . . .
H1 H 0.6531 0.5900 0.8487 0.050 Uiso 1 1 calc R U . . .
C16 C 0.95882(17) 0.86750(10) 0.71897(9) 0.0460(3) Uani 1 1 d . . . . .
C13 C 1.06571(16) 0.76351(11) 0.59321(10) 0.0483(3) Uani 1 1 d . . . . .
H13 H 1.0999 0.7291 0.5516 0.058 Uiso 1 1 calc R U . . .
C8 C 0.59135(17) 0.23596(10) 0.80588(9) 0.0474(3) Uani 1 1 d . . . . .
C33 C 0.81242(17) 0.56951(12) 1.05727(9) 0.0500(3) Uani 1 1 d . . . . .
C14 C 1.11558(17) 0.86932(11) 0.60317(11) 0.0519(3) Uani 1 1 d . . . . .
F2 F 0.988(2) 0.7302(13) 1.1013(17) 0.151(6) Uani 0.39(2) 1 d . . P A 1
C28 C 0.68687(17) 0.43633(12) 0.44148(10) 0.0512(3) Uani 1 1 d . . . . .
C30 C 0.82434(19) 0.59175(12) 0.38375(10) 0.0535(3) Uani 1 1 d . . . . .
F3 F 1.0779(10) 0.6137(10) 1.0731(7) 0.095(2) Uani 0.39(2) 1 d . . P A 1
C19 C 0.9030(2) 0.92455(11) 0.78804(11) 0.0579(4) Uani 1 1 d . . . . .
C15 C 1.06084(17) 0.91884(11) 0.66601(11) 0.0521(3) Uani 1 1 d . . . . .
H15 H 1.0945 0.9901 0.6728 0.063 Uiso 1 1 calc R U . . .
C35 C 0.68483(18) 0.40834(12) 1.11049(10) 0.0511(3) Uani 1 1 d . . . . .
C4 C 0.4423(2) 0.23001(12) 0.92004(11) 0.0587(4) Uani 1 1 d . . . . .
H4 H 0.3998 0.2622 0.9588 0.070 Uiso 1 1 calc R U . . .
F8 F 0.5279(17) 0.2714(9) 0.4048(10) 0.127(3) Uani 0.44(2) 1 d . . P B 1
C34 C 0.8151(2) 0.48467(15) 1.10376(12) 0.0630(4) Uani 1 1 d . . . . .
H34 H 0.9054 0.4787 1.1309 0.076 Uiso 1 1 calc R U . . .
C23 C 1.2370(2) 0.93017(13) 0.55214(14) 0.0676(5) Uani 1 1 d . . . . .
C7 C 0.5646(2) 0.13089(12) 0.80360(13) 0.0670(5) Uani 1 1 d . . . . .
H7 H 0.6062 0.0981 0.7648 0.080 Uiso 1 1 calc R U . . .
C27 C 0.5345(2) 0.35977(16) 0.44694(15) 0.0699(5) Uani 1 1 d . . . . .
C6 C 0.4752(3) 0.07544(13) 0.85977(15) 0.0766(6) Uani 1 1 d . . . . .
H6 H 0.4558 0.0046 0.8589 0.092 Uiso 1 1 calc R U . . .
C29 C 0.6914(2) 0.51898(15) 0.39056(13) 0.0676(4) Uani 1 1 d . . . . .
H29 H 0.6035 0.5257 0.3604 0.081 Uiso 1 1 calc R U . . .
C32 C 0.9596(2) 0.65188(16) 1.05170(14) 0.0699(5) Uani 1 1 d . . . . .
C5 C 0.4141(2) 0.12474(13) 0.91741(14) 0.0722(5) Uani 1 1 d . . . . .
H5 H 0.3534 0.0867 0.9548 0.087 Uiso 1 1 calc R U . . .
C36 C 0.6971(2) 0.31655(17) 1.16407(15) 0.0732(5) Uani 1 1 d . . . . .
C20 C 0.7346(2) 0.90020(14) 0.76821(17) 0.0807(6) Uani 1 1 d . . . . .
H20A H 0.7072 0.9187 0.7098 0.121 Uiso 1 1 calc R U . . .
H20B H 0.7015 0.9385 0.8103 0.121 Uiso 1 1 calc R U . . .
H20C H 0.6892 0.8281 0.7721 0.121 Uiso 1 1 calc R U . . .
C31 C 0.8204(3) 0.68110(17) 0.32548(17) 0.0836(6) Uani 1 1 d . . . . .
C22 C 0.9688(3) 1.04119(12) 0.78713(15) 0.0817(6) Uani 1 1 d . . . . .
H22A H 1.0750 1.0596 0.8006 0.123 Uiso 1 1 calc R U . . .
H22B H 0.9312 1.0746 0.8305 0.123 Uiso 1 1 calc R U . . .
H22C H 0.9413 1.0623 0.7297 0.123 Uiso 1 1 calc R U . . .
C21 C 0.9506(4) 0.89451(17) 0.88038(13) 0.0944(8) Uani 1 1 d . . . . .
H21A H 0.9005 0.8234 0.8855 0.142 Uiso 1 1 calc R U . . .
H21B H 0.9252 0.9357 0.9238 0.142 Uiso 1 1 calc R U . . .
H21C H 1.0560 0.9056 0.8897 0.142 Uiso 1 1 calc R U . . .
C24 C 1.2547(11) 0.8623(7) 0.4675(7) 0.0761(19) Uani 0.465(13) 1 d . . P C 1
H24A H 1.3217 0.9055 0.4330 0.114 Uiso 0.465(13) 1 calc R U P C 1
H24B H 1.1595 0.8334 0.4317 0.114 Uiso 0.465(13) 1 calc R U P C 1
H24C H 1.2934 0.8081 0.4877 0.114 Uiso 0.465(13) 1 calc R U P C 1
C26 C 1.3730(9) 0.9688(12) 0.6065(6) 0.120(5) Uani 0.465(13) 1 d . . P C 1
H26A H 1.3992 0.9137 0.6353 0.180 Uiso 0.465(13) 1 calc R U P C 1
H26B H 1.3658 1.0182 0.6501 0.180 Uiso 0.465(13) 1 calc R U P C 1
H26C H 1.4478 1.0012 0.5717 0.180 Uiso 0.465(13) 1 calc R U P C 1
C25 C 1.1803(14) 1.0169(7) 0.5020(8) 0.107(3) Uani 0.465(13) 1 d . . P C 1
H25A H 1.2560 1.0560 0.4705 0.160 Uiso 0.465(13) 1 calc R U P C 1
H25B H 1.1594 1.0617 0.5444 0.160 Uiso 0.465(13) 1 calc R U P C 1
H25C H 1.0918 0.9847 0.4611 0.160 Uiso 0.465(13) 1 calc R U P C 1
F11 F 0.9426(5) 0.7068(3) 0.2833(3) 0.1233(14) Uani 0.680(6) 1 d . U P D 1
F12 F 0.8342(7) 0.7617(3) 0.3728(3) 0.148(2) Uani 0.680(6) 1 d . U P D 1
F10 F 0.7112(6) 0.6607(4) 0.2648(4) 0.178(3) Uani 0.680(6) 1 d . U P D 1
F4 F 0.8206(7) 0.2955(5) 1.1633(5) 0.119(3) Uani 0.526(10) 1 d . . P E 1
F6 F 0.5886(7) 0.2339(4) 1.1407(6) 0.137(4) Uani 0.526(10) 1 d . . P E 1
F5 F 0.6975(13) 0.3377(5) 1.2477(3) 0.151(4) Uani 0.526(10) 1 d . . P E 1
F1A F 0.9844(6) 0.6568(5) 0.9699(3) 0.1014(17) Uani 0.61(2) 1 d . . P A 2
F2A F 0.9431(9) 0.7438(5) 1.0719(5) 0.1067(16) Uani 0.61(2) 1 d . . P A 2
F3A F 1.0688(8) 0.6409(11) 1.1034(11) 0.150(4) Uani 0.61(2) 1 d . . P A 2
F4A F 0.8100(8) 0.3329(6) 1.2168(7) 0.169(5) Uani 0.474(10) 1 d . . P E 2
F5A F 0.5884(7) 0.2855(8) 1.2043(7) 0.160(4) Uani 0.474(10) 1 d . . P E 2
F6A F 0.6915(15) 0.2424(5) 1.1070(4) 0.159(4) Uani 0.474(10) 1 d . . P E 2
F7A F 0.5272(9) 0.3188(9) 0.5182(7) 0.126(3) Uani 0.56(2) 1 d . . P B 2
F8A F 0.4906(9) 0.2925(7) 0.3786(7) 0.107(2) Uani 0.56(2) 1 d . . P B 2
F9A F 0.4268(7) 0.4057(5) 0.4392(6) 0.1012(19) Uani 0.56(2) 1 d . . P B 2
F10A F 0.6810(8) 0.7027(6) 0.3311(6) 0.108(2) Uani 0.320(6) 1 d . U P D 2
F11A F 0.7891(17) 0.6529(8) 0.2466(4) 0.147(5) Uani 0.320(6) 1 d . U P D 2
F12A F 0.9077(11) 0.7601(7) 0.3491(9) 0.155(6) Uani 0.320(6) 1 d . U P D 2
C25A C 1.2630(9) 1.0460(4) 0.5638(8) 0.102(3) Uani 0.535(13) 1 d . . P C 2
H25D H 1.3387 1.0808 0.5304 0.153 Uiso 0.535(13) 1 calc R U P C 2
H25E H 1.2939 1.0687 0.6251 0.153 Uiso 0.535(13) 1 calc R U P C 2
H25F H 1.1725 1.0614 0.5431 0.153 Uiso 0.535(13) 1 calc R U P C 2
C24A C 1.2119(12) 0.8916(8) 0.4639(6) 0.095(3) Uani 0.535(13) 1 d . . P C 2
H24D H 1.2911 0.9296 0.4343 0.143 Uiso 0.535(13) 1 calc R U P C 2
H24E H 1.1194 0.8982 0.4352 0.143 Uiso 0.535(13) 1 calc R U P C 2
H24F H 1.2080 0.8205 0.4617 0.143 Uiso 0.535(13) 1 calc R U P C 2
C26A C 1.3861(7) 0.9142(5) 0.6050(6) 0.0886(17) Uani 0.535(13) 1 d . . P C 2
H26D H 1.3776 0.8423 0.6033 0.133 Uiso 0.535(13) 1 calc R U P C 2
H26E H 1.3996 0.9405 0.6653 0.133 Uiso 0.535(13) 1 calc R U P C 2
H26F H 1.4698 0.9501 0.5780 0.133 Uiso 0.535(13) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 O5 1.9374(11) . ?
Cu2 O5 1.9374(11) 2_667 ?
Cu2 O6 1.9472(10) 2_667 ?
Cu2 O6 1.9471(10) . ?
Cu1 O3 1.9520(11) . ?
Cu1 O3 1.9520(11) 2_766 ?
Cu1 O4 1.9360(10) 2_766 ?
Cu1 O4 1.9360(10) . ?
O2 C18 1.3552(15) . ?
O2 C17 1.3734(15) . ?
O5 C33 1.2494(19) . ?
O6 C35 1.2468(19) . ?
O3 C28 1.2475(19) . ?
O1 C9 1.3596(15) . ?
O1 C8 1.3727(17) . ?
O4 C30 1.246(2) . ?
N1 C2 1.3157(16) . ?
N1 C3 1.4012(17) . ?
N2 C11 1.3141(16) . ?
N2 C12 1.4025(16) . ?
F1 C32 1.287(7) . ?
F7 C27 1.310(10) . ?
C11 C18 1.4539(17) . ?
C11 C10 1.4332(17) . ?
C18 C1 1.3471(18) . ?
C2 C9 1.4592(17) . ?
C2 C1 1.4309(17) . ?
C12 C17 1.3999(18) . ?
C12 C13 1.3985(18) . ?
C9 C10 1.3441(18) . ?
F9 C27 1.265(8) . ?
C17 C16 1.3982(18) . ?
C3 C8 1.394(2) . ?
C3 C4 1.399(2) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C16 C19 1.537(2) . ?
C16 C15 1.394(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(2) . ?
C8 C7 1.381(2) . ?
C33 C34 1.382(2) . ?
C33 C32 1.535(2) . ?
C14 C15 1.402(2) . ?
C14 C23 1.537(2) . ?
F2 C32 1.236(10) . ?
C28 C27 1.536(2) . ?
C28 C29 1.384(3) . ?
C30 C29 1.381(3) . ?
C30 C31 1.538(2) . ?
F3 C32 1.380(9) . ?
C19 C20 1.525(3) . ?
C19 C22 1.534(2) . ?
C19 C21 1.531(3) . ?
C15 H15 0.9300 . ?
C35 C34 1.386(2) . ?
C35 C36 1.542(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
F8 C27 1.334(12) . ?
C34 H34 0.9300 . ?
C23 C24 1.630(9) . ?
C23 C26 1.390(8) . ?
C23 C25 1.612(7) . ?
C23 C25A 1.531(5) . ?
C23 C24A 1.402(9) . ?
C23 C26A 1.612(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.378(3) . ?
C27 F7A 1.242(7) . ?
C27 F8A 1.311(7) . ?
C27 F9A 1.345(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(3) . ?
C29 H29 0.9300 . ?
C32 F1A 1.306(5) . ?
C32 F2A 1.344(7) . ?
C32 F3A 1.268(6) . ?
C5 H5 0.9300 . ?
C36 F4 1.292(4) . ?
C36 F6 1.291(5) . ?
C36 F5 1.305(4) . ?
C36 F4A 1.214(5) . ?
C36 F5A 1.250(5) . ?
C36 F6A 1.305(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 F11 1.369(4) . ?
C31 F12 1.265(4) . ?
C31 F10 1.256(4) . ?
C31 F10A 1.454(6) . ?
C31 F11A 1.229(7) . ?
C31 F12A 1.166(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

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
O5 Cu2 O5 180.0 . 2_667 ?
O5 Cu2 O6 91.66(5) 2_667 2_667 ?
O5 Cu2 O6 88.34(5) . 2_667 ?
O5 Cu2 O6 91.66(5) . . ?
O5 Cu2 O6 88.34(5) 2_667 . ?
O6 Cu2 O6 180.0 . 2_667 ?
O3 Cu1 O3 180.0 2_766 . ?
O4 Cu1 O3 91.72(5) 2_766 2_766 ?
O4 Cu1 O3 91.72(5) . . ?
O4 Cu1 O3 88.28(5) . 2_766 ?
O4 Cu1 O3 88.28(5) 2_766 . ?
O4 Cu1 O4 180.0 2_766 . ?
C18 O2 C17 119.61(10) . . ?
C33 O5 Cu2 125.45(10) . . ?
C35 O6 Cu2 124.98(10) . . ?
C28 O3 Cu1 125.19(10) . . ?
C9 O1 C8 118.65(11) . . ?
C30 O4 Cu1 125.23(11) . . ?
C2 N1 C3 116.32(11) . . ?
C11 N2 C12 116.76(10) . . ?
N2 C11 C18 122.69(11) . . ?
N2 C11 C10 121.57(11) . . ?
C10 C11 C18 115.74(11) . . ?
O2 C18 C11 119.04(11) . . ?
C1 C18 O2 117.55(11) . . ?
C1 C18 C11 123.41(11) . . ?
N1 C2 C9 123.40(11) . . ?
N1 C2 C1 120.83(11) . . ?
C1 C2 C9 115.76(11) . . ?
C17 C12 N2 122.28(11) . . ?
C13 C12 N2 118.87(11) . . ?
C13 C12 C17 118.77(12) . . ?
O1 C9 C2 118.79(11) . . ?
C10 C9 O1 117.95(11) . . ?
C10 C9 C2 123.25(11) . . ?
O2 C17 C12 119.36(11) . . ?
O2 C17 C16 117.93(11) . . ?
C16 C17 C12 122.70(12) . . ?
C8 C3 N1 121.90(12) . . ?
C8 C3 C4 117.54(13) . . ?
C4 C3 N1 120.55(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 C11 120.96(11) . . ?
C9 C10 H10 119.5 . . ?
C18 C1 C2 120.85(11) . . ?
C18 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C17 C16 C19 122.04(12) . . ?
C15 C16 C17 115.67(13) . . ?
C15 C16 C19 122.28(13) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.91(13) . . ?
C14 C13 H13 119.5 . . ?
O1 C8 C3 120.91(12) . . ?
O1 C8 C7 116.75(13) . . ?
C7 C8 C3 122.34(14) . . ?
O5 C33 C34 128.20(15) . . ?
O5 C33 C32 112.93(14) . . ?
C34 C33 C32 118.86(16) . . ?
C13 C14 C15 118.10(13) . . ?
C13 C14 C23 120.67(14) . . ?
C15 C14 C23 121.05(14) . . ?
O3 C28 C27 114.18(15) . . ?
O3 C28 C29 127.84(16) . . ?
C29 C28 C27 117.98(16) . . ?
O4 C30 C29 128.59(15) . . ?
O4 C30 C31 113.35(16) . . ?
C29 C30 C31 118.05(17) . . ?
C20 C19 C16 110.24(14) . . ?
C20 C19 C22 107.09(16) . . ?
C20 C19 C21 110.89(18) . . ?
C22 C19 C16 111.44(14) . . ?
C21 C19 C16 109.60(15) . . ?
C21 C19 C22 107.53(16) . . ?
C16 C15 C14 123.84(13) . . ?
C16 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
O6 C35 C34 128.41(15) . . ?
O6 C35 C36 113.91(15) . . ?
C34 C35 C36 117.67(15) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.27(15) . . ?
C5 C4 H4 119.9 . . ?
C33 C34 C35 120.83(16) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C14 C23 C24 112.1(3) . . ?
C14 C23 C25 108.8(3) . . ?
C14 C23 C26A 103.0(3) . . ?
C26 C23 C14 111.7(4) . . ?
C26 C23 C24 110.1(6) . . ?
C26 C23 C25 113.7(5) . . ?
C25 C23 C24 99.9(5) . . ?
C25A C23 C14 112.4(2) . . ?
C25A C23 C26A 103.8(4) . . ?
C24A C23 C14 111.4(3) . . ?
C24A C23 C25A 114.0(4) . . ?
C24A C23 C26A 111.4(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 C8 118.90(16) . . ?
C6 C7 H7 120.6 . . ?
F7 C27 C28 110.8(6) . . ?
F7 C27 F8 100.5(9) . . ?
F9 C27 F7 112.8(8) . . ?
F9 C27 C28 113.8(5) . . ?
F9 C27 F8 110.2(6) . . ?
F8 C27 C28 107.8(6) . . ?
F7A C27 C28 113.7(4) . . ?
F7A C27 F8A 112.5(7) . . ?
F7A C27 F9A 105.1(6) . . ?
F8A C27 C28 111.3(4) . . ?
F8A C27 F9A 101.8(5) . . ?
F9A C27 C28 111.6(4) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.20(16) . . ?
C5 C6 H6 119.9 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.14(16) . . ?
C30 C29 H29 119.4 . . ?
F1 C32 C33 111.2(4) . . ?
F1 C32 F3 99.2(6) . . ?
F2 C32 F1 113.3(11) . . ?
F2 C32 C33 115.8(5) . . ?
F2 C32 F3 105.1(13) . . ?
F3 C32 C33 110.7(5) . . ?
F1A C32 C33 110.1(3) . . ?
F1A C32 F2A 103.7(4) . . ?
F2A C32 C33 108.0(4) . . ?
F3A C32 C33 113.6(4) . . ?
F3A C32 F1A 112.1(8) . . ?
F3A C32 F2A 108.8(8) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.70(16) . . ?
C6 C5 H5 119.6 . . ?
F4 C36 C35 113.8(3) . . ?
F4 C36 F5 103.3(4) . . ?
F6 C36 C35 113.6(2) . . ?
F6 C36 F4 108.6(4) . . ?
F6 C36 F5 106.5(4) . . ?
F5 C36 C35 110.4(3) . . ?
F4A C36 C35 114.8(3) . . ?
F4A C36 F5A 108.4(5) . . ?
F4A C36 F6A 108.7(5) . . ?
F5A C36 C35 110.9(3) . . ?
F5A C36 F6A 107.1(6) . . ?
F6A C36 C35 106.6(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F11 C31 C30 109.9(2) . . ?
F12 C31 C30 110.4(3) . . ?
F12 C31 F11 103.6(3) . . ?
F10 C31 C30 114.1(3) . . ?
F10 C31 F11 105.0(4) . . ?
F10 C31 F12 113.0(4) . . ?
F10A C31 C30 107.0(3) . . ?
F11A C31 C30 112.1(5) . . ?
F11A C31 F10A 94.8(6) . . ?
F12A C31 C30 116.3(4) . . ?
F12A C31 F10A 102.2(7) . . ?
F12A C31 F11A 120.3(8) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 O5 C33 C34 -3.9(2) . . . . ?
Cu2 O5 C33 C32 175.12(11) . . . . ?
Cu2 O6 C35 C34 4.9(2) . . . . ?
Cu2 O6 C35 C36 -175.13(12) . . . . ?
Cu1 O3 C28 C27 -174.68(11) . . . . ?
Cu1 O3 C28 C29 6.1(2) . . . . ?
Cu1 O4 C30 C29 -0.8(2) . . . . ?
Cu1 O4 C30 C31 178.40(13) . . . . ?
O2 C18 C1 C2 -178.50(12) . . . . ?
O2 C17 C16 C19 -0.2(2) . . . . ?
O2 C17 C16 C15 178.46(13) . . . . ?
O5 C33 C34 C35 -1.0(3) . . . . ?
O5 C33 C32 F1 -52.2(6) . . . . ?
O5 C33 C32 F2 79.0(18) . . . . ?
O5 C33 C32 F3 -161.4(5) . . . . ?
O5 C33 C32 F1A -63.3(4) . . . . ?
O5 C33 C32 F2A 49.3(4) . . . . ?
O5 C33 C32 F3A 170.0(12) . . . . ?
O6 C35 C34 C33 0.4(3) . . . . ?
O6 C35 C36 F4 150.3(5) . . . . ?
O6 C35 C36 F6 25.4(6) . . . . ?
O6 C35 C36 F5 -94.1(6) . . . . ?
O6 C35 C36 F4A -158.6(8) . . . . ?
O6 C35 C36 F5A -35.2(7) . . . . ?
O6 C35 C36 F6A 81.0(7) . . . . ?
O3 C28 C27 F7 41.3(7) . . . . ?
O3 C28 C27 F9 169.6(10) . . . . ?
O3 C28 C27 F8 -67.8(9) . . . . ?
O3 C28 C27 F7A 31.5(7) . . . . ?
O3 C28 C27 F8A -96.8(7) . . . . ?
O3 C28 C27 F9A 150.2(4) . . . . ?
O3 C28 C29 C30 -1.8(3) . . . . ?
O1 C9 C10 C11 -178.33(12) . . . . ?
O1 C8 C7 C6 -178.53(18) . . . . ?
O4 C30 C29 C28 -1.1(3) . . . . ?
O4 C30 C31 F11 37.0(3) . . . . ?
O4 C30 C31 F12 -76.8(4) . . . . ?
O4 C30 C31 F10 154.6(5) . . . . ?
O4 C30 C31 F10A -146.8(4) . . . . ?
O4 C30 C31 F11A 110.5(8) . . . . ?
O4 C30 C31 F12A -33.5(11) . . . . ?
N1 C2 C9 O1 0.0(2) . . . . ?
N1 C2 C9 C10 -179.35(13) . . . . ?
N1 C2 C1 C18 177.82(13) . . . . ?
N1 C3 C8 O1 -1.9(2) . . . . ?
N1 C3 C8 C7 177.84(16) . . . . ?
N1 C3 C4 C5 -178.48(17) . . . . ?
N2 C11 C18 O2 -0.4(2) . . . . ?
N2 C11 C18 C1 178.96(13) . . . . ?
N2 C11 C10 C9 179.46(13) . . . . ?
N2 C12 C17 O2 -2.2(2) . . . . ?
N2 C12 C17 C16 176.62(13) . . . . ?
N2 C12 C13 C14 -176.24(14) . . . . ?
C11 N2 C12 C17 -2.25(19) . . . . ?
C11 N2 C12 C13 174.56(13) . . . . ?
C11 C18 C1 C2 2.1(2) . . . . ?
C18 O2 C17 C12 5.41(19) . . . . ?
C18 O2 C17 C16 -173.47(12) . . . . ?
C18 C11 C10 C9 -0.3(2) . . . . ?
C2 N1 C3 C8 1.6(2) . . . . ?
C2 N1 C3 C4 -177.99(14) . . . . ?
C2 C9 C10 C11 1.0(2) . . . . ?
C12 N2 C11 C18 3.52(19) . . . . ?
C12 N2 C11 C10 -176.19(12) . . . . ?
C12 C17 C16 C19 -179.02(14) . . . . ?
C12 C17 C16 C15 -0.4(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C12 C13 C14 C23 174.56(16) . . . . ?
C9 O1 C8 C3 1.1(2) . . . . ?
C9 O1 C8 C7 -178.60(15) . . . . ?
C9 C2 C1 C18 -1.3(2) . . . . ?
C17 O2 C18 C11 -4.21(18) . . . . ?
C17 O2 C18 C1 176.40(12) . . . . ?
C17 C12 C13 C14 0.7(2) . . . . ?
C17 C16 C19 C20 -60.5(2) . . . . ?
C17 C16 C19 C22 -179.24(16) . . . . ?
C17 C16 C19 C21 61.9(2) . . . . ?
C17 C16 C15 C14 0.5(2) . . . . ?
C3 N1 C2 C9 -0.6(2) . . . . ?
C3 N1 C2 C1 -179.69(12) . . . . ?
C3 C8 C7 C6 1.7(3) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C10 C11 C18 O2 179.32(12) . . . . ?
C10 C11 C18 C1 -1.3(2) . . . . ?
C1 C2 C9 O1 179.08(12) . . . . ?
C1 C2 C9 C10 -0.3(2) . . . . ?
C13 C12 C17 O2 -179.02(13) . . . . ?
C13 C12 C17 C16 -0.2(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C23 C24 18.8(5) . . . . ?
C13 C14 C23 C26 -105.4(8) . . . . ?
C13 C14 C23 C25 128.3(6) . . . . ?
C13 C14 C23 C25A 173.1(6) . . . . ?
C13 C14 C23 C24A 43.7(6) . . . . ?
C13 C14 C23 C26A -75.9(4) . . . . ?
C8 O1 C9 C2 -0.2(2) . . . . ?
C8 O1 C9 C10 179.15(13) . . . . ?
C8 C3 C4 C5 1.9(3) . . . . ?
C8 C7 C6 C5 -0.2(3) . . . . ?
C19 C16 C15 C14 179.16(16) . . . . ?
C15 C16 C19 C20 120.98(17) . . . . ?
C15 C16 C19 C22 2.2(2) . . . . ?
C15 C16 C19 C21 -116.70(19) . . . . ?
C15 C14 C23 C24 -166.3(4) . . . . ?
C15 C14 C23 C26 69.6(8) . . . . ?
C15 C14 C23 C25 -56.7(6) . . . . ?
C15 C14 C23 C25A -12.0(6) . . . . ?
C15 C14 C23 C24A -141.3(6) . . . . ?
C15 C14 C23 C26A 99.1(3) . . . . ?
C4 C3 C8 O1 177.69(15) . . . . ?
C4 C3 C8 C7 -2.6(2) . . . . ?
C34 C33 C32 F1 126.9(6) . . . . ?
C34 C33 C32 F2 -101.8(18) . . . . ?
C34 C33 C32 F3 17.7(5) . . . . ?
C34 C33 C32 F1A 115.8(4) . . . . ?
C34 C33 C32 F2A -131.6(4) . . . . ?
C34 C33 C32 F3A -10.9(12) . . . . ?
C34 C35 C36 F4 -29.7(5) . . . . ?
C34 C35 C36 F6 -154.7(6) . . . . ?
C34 C35 C36 F5 85.9(6) . . . . ?
C34 C35 C36 F4A 21.4(8) . . . . ?
C34 C35 C36 F5A 144.7(7) . . . . ?
C34 C35 C36 F6A -99.0(7) . . . . ?
C23 C14 C15 C16 -175.17(17) . . . . ?
C7 C6 C5 C4 -0.4(4) . . . . ?
C27 C28 C29 C30 178.96(17) . . . . ?
C29 C28 C27 F7 -139.4(7) . . . . ?
C29 C28 C27 F9 -11.1(10) . . . . ?
C29 C28 C27 F8 111.5(9) . . . . ?
C29 C28 C27 F7A -149.1(7) . . . . ?
C29 C28 C27 F8A 82.5(7) . . . . ?
C29 C28 C27 F9A -30.5(4) . . . . ?
C29 C30 C31 F11 -143.7(3) . . . . ?
C29 C30 C31 F12 102.5(4) . . . . ?
C29 C30 C31 F10 -26.1(6) . . . . ?
C29 C30 C31 F10A 32.4(5) . . . . ?
C29 C30 C31 F11A -70.2(8) . . . . ?
C29 C30 C31 F12A 145.8(10) . . . . ?
C32 C33 C34 C35 -179.96(16) . . . . ?
C36 C35 C34 C33 -179.57(17) . . . . ?
C31 C30 C29 C28 179.70(18) . . . . ?

_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 1.320
_oxdiff_exptl_absorpt_empirical_full_min 0.775
