# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_tr25_et_p
_database_code_depnum_ccdc_archive 'CCDC 2392994'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H36 Cu F9 N2 O'
_chemical_formula_sum            'C31 H36 Cu F9 N2 O'
_chemical_formula_weight         687.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.8398(6)
_cell_length_b                   12.8584(2)
_cell_length_c                   20.9327(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.149(2)
_cell_angle_gamma                90
_cell_volume                     6422.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    27400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6430
_cell_measurement_theta_min      3.6670
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dull whiteish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 -10 0.0533
5 0 11 0.0361
-3 -8 2 0.1049
4 8 -2 0.0762
3 -4 -12 0.1134
8 -2 9 0.0446
0 2 12 0.0608
-16 0 0 0.0133
16 1 -1 0.0812
-11 -6 0 0.0649
10 -6 3 0.0984
1 2 -13 0.0618

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.00    --  -41.43  37.00 -60.00   99
  2  ω      6.00  81.00   1.00    1.00    --   41.43 -99.00  60.00   75
  3  ω     27.00  95.00   1.00    1.00    --   41.43-125.00-180.00   68
  4  ω     27.00  95.00   1.00    1.00    --   41.43-125.00 -60.00   68
  5  ω     33.00 132.00   1.00   10.00    --  106.01 -45.00 -60.00   99
  6  ω     33.00 132.00   1.00   10.00    --  106.01 -45.00 150.00   99
  7  ω    103.00 178.00   1.00   10.00    --  106.01  77.00 -60.00   75
  8  ω     23.00 107.00   1.00   10.00    --  106.01 -94.00 -60.00   84
  9  ω     18.00 178.00   1.00   10.00    --  106.01   0.00  60.00  160
 10  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00-180.00  101
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00 -60.00  101
 12  ω     53.00 178.00   1.00   10.00    --  106.01  15.00-180.00  125
 13  ω     35.00 112.00   1.00   10.00    --  106.01-125.00-180.00   77
 14  ω     77.00 178.00   1.00   10.00    --  106.01  61.00  90.00  101
 15  ω     77.00 178.00   1.00   10.00    --  106.01  61.00-120.00  101
 16  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00   0.00  101
 17  ω   -114.00 -13.00   1.00    1.00    --  -41.43 -57.00  60.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10788
_reflns_number_total             12798
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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         0.738
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         12798
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+2.2644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C59-C60A = C59-C60B
 1.55 with sigma of 0.01
 C60A-F13A = C60A-F14A = C60A-F15A
 1.33 with sigma of 0.01
 C60B-F13B = C60B-F14B = C60B-F15B
 1.33 with sigma of 0.01
 F13A-F14A = F13A-F15A = F14A-F15A
 2.15 with sigma of 0.02
 F13B-F14B = F13B-F15B = F14B-F15B
 2.15 with sigma of 0.02
 C59-F13A = C59-F14A = C59-F15A
 2.39 with sigma of 0.02
 C59-F13B = C59-F14B = C59-F15B
 2.39 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(F13A) = Uanis(F13B)
Uanis(F14A) = Uanis(F14B)
Uanis(F15A) = Uanis(F15B)
Uanis(C60A) = Uanis(C60B)
3. Others
 Sof(F14B)=Sof(F15B)=Sof(F13B)=1-FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(1)
 Sof(C60B)=1-FVAR(2)
 Sof(C60A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C56(H56), C53(H53), C41(H41), C44(H44)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C34(H34), C33(H33), C51(H51), C50(H50), C49(H49), C37(H37), C38(H38), C39(H39)
4.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C12(H12A,
 H12B,H12C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.62557(2) 0.60212(2) 0.76000(2) 0.01981(7) Uani 1 1 d . . . . .
F1 F 0.65495(5) 0.72249(10) 0.59238(6) 0.0402(3) Uani 1 1 d . . . . .
F2 F 0.65096(5) 0.78216(10) 0.68622(6) 0.0391(3) Uani 1 1 d . . . . .
F3 F 0.59790(5) 0.84740(9) 0.59624(6) 0.0370(3) Uani 1 1 d . . . . .
F4 F 0.49322(5) 0.78561(10) 0.60252(7) 0.0418(3) Uani 1 1 d . . . . .
F5 F 0.54688(6) 0.78693(9) 0.70274(6) 0.0371(3) Uani 1 1 d . . . . .
F6 F 0.49461(5) 0.65506(9) 0.66703(7) 0.0387(3) Uani 1 1 d . . . . .
F7 F 0.58566(6) 0.55973(10) 0.54269(6) 0.0418(3) Uani 1 1 d . . . . .
F8 F 0.54152(6) 0.70262(10) 0.50975(6) 0.0448(3) Uani 1 1 d . . . . .
F9 F 0.50242(6) 0.58068(10) 0.55140(6) 0.0420(3) Uani 1 1 d . . . . .
O1 O 0.59865(6) 0.59569(10) 0.66913(6) 0.0255(3) Uani 1 1 d . . . . .
N1 N 0.63046(6) 0.64924(11) 0.89638(7) 0.0184(3) Uani 1 1 d . . . . .
N2 N 0.69112(6) 0.53466(11) 0.89055(7) 0.0183(3) Uani 1 1 d . . . . .
C1 C 0.65098(7) 0.59702(12) 0.85199(8) 0.0171(3) Uani 1 1 d . . . . .
C2 C 0.69521(7) 0.54802(14) 0.95737(8) 0.0244(3) Uani 1 1 d . . . . .
H2 H 0.720171 0.513005 0.993673 0.029 Uiso 1 1 calc R U . . .
C3 C 0.65703(8) 0.62009(15) 0.96086(8) 0.0255(4) Uani 1 1 d . . . . .
H3 H 0.649727 0.645994 1.000130 0.031 Uiso 1 1 calc R U . . .
C4 C 0.58796(7) 0.72940(13) 0.87859(8) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.60569(8) 0.83281(14) 0.88104(9) 0.0250(3) Uani 1 1 d . . . . .
C6 C 0.56412(8) 0.90922(14) 0.86640(9) 0.0273(4) Uani 1 1 d . . . . .
H6 H 0.574544 0.980408 0.867384 0.033 Uiso 1 1 calc R U . . .
C7 C 0.50798(8) 0.88278(14) 0.85048(9) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.480249 0.935803 0.841316 0.031 Uiso 1 1 calc R U . . .
C8 C 0.49200(7) 0.77919(13) 0.84783(8) 0.0221(3) Uani 1 1 d . . . . .
H8 H 0.453289 0.762062 0.836306 0.026 Uiso 1 1 calc R U . . .
C9 C 0.53171(7) 0.69979(13) 0.86177(8) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.51448(7) 0.58607(13) 0.86083(8) 0.0207(3) Uani 1 1 d . . . . .
H10 H 0.544456 0.543362 0.850074 0.025 Uiso 1 1 calc R U . . .
C11 C 0.45925(8) 0.56254(15) 0.80850(10) 0.0310(4) Uani 1 1 d . . . . .
H11A H 0.428274 0.595396 0.821468 0.047 Uiso 1 1 calc R U . . .
H11B H 0.453362 0.487145 0.805143 0.047 Uiso 1 1 calc R U . . .
H11C H 0.460708 0.589992 0.765337 0.047 Uiso 1 1 calc R U . . .
C13 C 0.66717(9) 0.86335(15) 0.89662(12) 0.0363(5) Uani 1 1 d . . . . .
H13 H 0.690046 0.798270 0.906194 0.044 Uiso 1 1 calc R U . . .
C15 C 0.67850(12) 0.9154(2) 0.83594(14) 0.0599(8) Uani 1 1 d . . . . .
H15A H 0.656168 0.979151 0.825194 0.090 Uiso 1 1 calc R U . . .
H15B H 0.668206 0.867763 0.797944 0.090 Uiso 1 1 calc R U . . .
H15C H 0.718401 0.932729 0.845798 0.090 Uiso 1 1 calc R U . . .
C14 C 0.68517(9) 0.93333(17) 0.95787(11) 0.0355(4) Uani 1 1 d . . . . .
H14A H 0.725066 0.950073 0.966769 0.053 Uiso 1 1 calc R U . . .
H14B H 0.678823 0.897135 0.996329 0.053 Uiso 1 1 calc R U . . .
H14C H 0.663167 0.997674 0.949783 0.053 Uiso 1 1 calc R U . . .
C16 C 0.72809(7) 0.46879(13) 0.86638(8) 0.0208(3) Uani 1 1 d . . . . .
C17 C 0.71437(8) 0.36357(14) 0.85549(8) 0.0258(4) Uani 1 1 d . . . . .
C18 C 0.75239(9) 0.30133(16) 0.83490(10) 0.0356(4) Uani 1 1 d . . . . .
H18 H 0.744628 0.229400 0.826946 0.043 Uiso 1 1 calc R U . . .
C19 C 0.80117(10) 0.34244(19) 0.82586(10) 0.0405(5) Uani 1 1 d . . . . .
H19 H 0.826683 0.298433 0.812291 0.049 Uiso 1 1 calc R U . . .
C20 C 0.81308(9) 0.44685(18) 0.83638(10) 0.0362(5) Uani 1 1 d . . . . .
H20 H 0.846610 0.474038 0.829550 0.043 Uiso 1 1 calc R U . . .
C21 C 0.77656(7) 0.51328(15) 0.85694(9) 0.0258(4) Uani 1 1 d . . . . .
C22 C 0.78941(8) 0.62871(16) 0.86679(11) 0.0320(4) Uani 1 1 d . . . . .
H22 H 0.762748 0.659222 0.889729 0.038 Uiso 1 1 calc R U . . .
C24 C 0.77958(13) 0.6828(2) 0.79961(14) 0.0542(6) Uani 1 1 d . . . . .
H24A H 0.785678 0.757701 0.806520 0.081 Uiso 1 1 calc R U . . .
H24B H 0.741006 0.670166 0.772777 0.081 Uiso 1 1 calc R U . . .
H24C H 0.805742 0.655099 0.776406 0.081 Uiso 1 1 calc R U . . .
C23 C 0.84908(11) 0.6490(2) 0.91049(17) 0.0586(7) Uani 1 1 d . . . . .
H23A H 0.876119 0.623359 0.887895 0.088 Uiso 1 1 calc R U . . .
H23B H 0.854804 0.612830 0.953058 0.088 Uiso 1 1 calc R U . . .
H23C H 0.854494 0.723907 0.918473 0.088 Uiso 1 1 calc R U . . .
C25 C 0.65920(8) 0.32063(14) 0.86197(9) 0.0299(4) Uani 1 1 d . . . . .
H25 H 0.645134 0.369199 0.891012 0.036 Uiso 1 1 calc R U . . .
C27 C 0.61641(10) 0.31966(19) 0.79374(11) 0.0423(5) Uani 1 1 d . . . . .
H27A H 0.612425 0.390035 0.775030 0.063 Uiso 1 1 calc R U . . .
H27B H 0.580147 0.295839 0.798189 0.063 Uiso 1 1 calc R U . . .
H27C H 0.629145 0.272495 0.764160 0.063 Uiso 1 1 calc R U . . .
C26 C 0.66391(11) 0.21291(19) 0.89330(15) 0.0556(7) Uani 1 1 d . . . . .
H26A H 0.678674 0.163973 0.866468 0.083 Uiso 1 1 calc R U . . .
H26B H 0.626794 0.189720 0.895146 0.083 Uiso 1 1 calc R U . . .
H26C H 0.689299 0.215730 0.938439 0.083 Uiso 1 1 calc R U . . .
C28 C 0.57529(8) 0.67352(14) 0.62804(8) 0.0234(3) Uani 1 1 d . . . . .
C29 C 0.61972(9) 0.75775(15) 0.62559(9) 0.0291(4) Uani 1 1 d . . . . .
C30 C 0.52666(9) 0.72635(15) 0.64955(10) 0.0296(4) Uani 1 1 d . . . . .
C31 C 0.55099(9) 0.62860(16) 0.55660(9) 0.0315(4) Uani 1 1 d . . . . .
C12 C 0.51085(9) 0.55364(15) 0.92992(9) 0.0314(4) Uani 1 1 d . . . . .
H12A H 0.547316 0.564284 0.962498 0.047 Uiso 1 1 calc R U . . .
H12B H 0.500486 0.480026 0.929241 0.047 Uiso 1 1 calc R U . . .
H12C H 0.482446 0.595858 0.942242 0.047 Uiso 1 1 calc R U . . .
Cu2 Cu 0.86200(2) 0.13417(2) 0.72441(2) 0.02495(7) Uani 1 1 d . . . . .
F16 F 0.85654(8) -0.06272(13) 0.90909(9) 0.0665(5) Uani 1 1 d . . . . .
F17 F 0.81089(7) 0.00230(17) 0.81469(8) 0.0702(5) Uani 1 1 d . . . . .
F18 F 0.82098(7) 0.08916(16) 0.90415(8) 0.0652(5) Uani 1 1 d . . . . .
F11 F 0.96502(8) -0.07003(13) 0.89752(8) 0.0675(5) Uani 1 1 d . . . . .
F10 F 0.97764(7) 0.03009(18) 0.82166(9) 0.0763(6) Uani 1 1 d . . . . .
F12 F 0.90839(9) -0.07510(13) 0.79942(8) 0.0735(6) Uani 1 1 d . . . . .
F13A F 0.98626(7) 0.14722(15) 0.93014(8) 0.0582(5) Uani 0.927(2) 1 d D . P A 1
F14A F 0.93605(7) 0.06895(14) 0.98265(7) 0.0496(4) Uani 0.927(2) 1 d D . P A 1
F15A F 0.90993(8) 0.21699(13) 0.93712(7) 0.0587(5) Uani 0.927(2) 1 d D . P A 1
O2 O 0.88801(6) 0.14717(11) 0.81512(7) 0.0330(3) Uani 1 1 d . . . . .
N3 N 0.85819(6) 0.07604(11) 0.58979(7) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.80559(6) 0.20696(12) 0.59110(7) 0.0227(3) Uani 1 1 d . . . . .
C32 C 0.83960(7) 0.13774(13) 0.63185(9) 0.0226(3) Uani 1 1 d . . . . .
C34 C 0.80395(7) 0.19026(15) 0.52515(9) 0.0255(3) Uani 1 1 d . . . . .
H34 H 0.783406 0.229366 0.487799 0.031 Uiso 1 1 calc R U . . .
C33 C 0.83709(8) 0.10794(14) 0.52438(9) 0.0255(4) Uani 1 1 d . . . . .
H33 H 0.844590 0.077554 0.486378 0.031 Uiso 1 1 calc R U . . .
C47 C 0.89850(8) -0.00676(14) 0.61141(9) 0.0263(4) Uani 1 1 d . . . . .
C52 C 0.87875(9) -0.10709(15) 0.61777(10) 0.0323(4) Uani 1 1 d . . . . .
C51 C 0.91894(11) -0.18480(16) 0.63866(11) 0.0414(5) Uani 1 1 d . . . . .
H51 H 0.907223 -0.253714 0.644229 0.050 Uiso 1 1 calc R U . . .
C50 C 0.97543(11) -0.16361(18) 0.65141(12) 0.0445(5) Uani 1 1 d . . . . .
H50 H 1.002094 -0.217884 0.665189 0.053 Uiso 1 1 calc R U . . .
C49 C 0.99329(10) -0.06356(18) 0.64416(12) 0.0396(5) Uani 1 1 d . . . . .
H49 H 1.032260 -0.050023 0.652827 0.048 Uiso 1 1 calc R U . . .
C48 C 0.95520(9) 0.01783(15) 0.62436(10) 0.0320(4) Uani 1 1 d . . . . .
C56 C 0.97539(9) 0.12729(16) 0.61642(13) 0.0391(5) Uani 1 1 d . . . . .
H56 H 0.942436 0.175030 0.608940 0.047 Uiso 1 1 calc R U . . .
C57 C 1.01931(12) 0.1634(2) 0.67929(14) 0.0540(6) Uani 1 1 d . . . . .
H57A H 1.052555 0.118940 0.687150 0.081 Uiso 1 1 calc R U . . .
H57B H 1.003739 0.158866 0.717377 0.081 Uiso 1 1 calc R U . . .
H57C H 1.029790 0.235599 0.673617 0.081 Uiso 1 1 calc R U . . .
C58 C 0.99750(10) 0.1337(2) 0.55528(14) 0.0518(6) Uani 1 1 d . . . . .
H58A H 1.010705 0.204448 0.551008 0.078 Uiso 1 1 calc R U . . .
H58B H 0.967386 0.115976 0.515418 0.078 Uiso 1 1 calc R U . . .
H58C H 1.028602 0.084623 0.560224 0.078 Uiso 1 1 calc R U . . .
C53 C 0.81661(10) -0.13100(17) 0.60457(12) 0.0407(5) Uani 1 1 d . . . . .
H53 H 0.795620 -0.070978 0.578922 0.049 Uiso 1 1 calc R U . . .
C54 C 0.79837(13) -0.2276(2) 0.56240(17) 0.0644(8) Uani 1 1 d . . . . .
H54A H 0.815146 -0.289185 0.587759 0.097 Uiso 1 1 calc R U . . .
H54B H 0.810753 -0.222480 0.521960 0.097 Uiso 1 1 calc R U . . .
H54C H 0.757432 -0.233341 0.550258 0.097 Uiso 1 1 calc R U . . .
C55 C 0.80018(17) -0.1377(4) 0.66904(18) 0.1034(17) Uani 1 1 d . . . . .
H55A H 0.812495 -0.074639 0.695331 0.155 Uiso 1 1 calc R U . . .
H55B H 0.818070 -0.198583 0.694386 0.155 Uiso 1 1 calc R U . . .
H55C H 0.759375 -0.144237 0.659063 0.155 Uiso 1 1 calc R U . . .
C35 C 0.77516(7) 0.28984(15) 0.61273(9) 0.0262(4) Uani 1 1 d . . . . .
C36 C 0.80142(8) 0.38511(15) 0.62924(9) 0.0291(4) Uani 1 1 d . . . . .
C37 C 0.77051(10) 0.46462(18) 0.64805(11) 0.0403(5) Uani 1 1 d . . . . .
H37 H 0.787245 0.530836 0.659989 0.048 Uiso 1 1 calc R U . . .
C38 C 0.71577(10) 0.4478(2) 0.64946(11) 0.0464(6) Uani 1 1 d . . . . .
H38 H 0.694995 0.502807 0.661497 0.056 Uiso 1 1 calc R U . . .
C39 C 0.69150(9) 0.3521(2) 0.63353(12) 0.0505(6) Uani 1 1 d . . . . .
H39 H 0.654058 0.341619 0.635224 0.061 Uiso 1 1 calc R U . . .
C40 C 0.72037(9) 0.2696(2) 0.61489(11) 0.0421(5) Uani 1 1 d . . . . .
C41 C 0.69464(11) 0.1608(3) 0.60189(17) 0.0711(10) Uani 1 1 d . . . . .
H41 H 0.717981 0.119233 0.579206 0.085 Uiso 1 1 calc R U . . .
C43 C 0.63477(13) 0.1644(4) 0.55553(19) 0.1027(18) Uani 1 1 d . . . . .
H43A H 0.609995 0.197867 0.578509 0.154 Uiso 1 1 calc R U . . .
H43B H 0.621637 0.093405 0.542967 0.154 Uiso 1 1 calc R U . . .
H43C H 0.634427 0.204137 0.515478 0.154 Uiso 1 1 calc R U . . .
C42 C 0.69694(14) 0.1066(3) 0.6678(2) 0.0802(11) Uani 1 1 d . . . . .
H42A H 0.735780 0.104796 0.695840 0.120 Uiso 1 1 calc R U . . .
H42B H 0.682749 0.035393 0.659011 0.120 Uiso 1 1 calc R U . . .
H42C H 0.673761 0.144975 0.690812 0.120 Uiso 1 1 calc R U . . .
C44 C 0.86197(9) 0.40336(15) 0.62904(11) 0.0335(4) Uani 1 1 d . . . . .
H44 H 0.873563 0.343241 0.605596 0.040 Uiso 1 1 calc R U . . .
C45 C 0.90053(11) 0.4056(3) 0.69962(14) 0.0573(7) Uani 1 1 d . . . . .
H45A H 0.891735 0.466419 0.723061 0.086 Uiso 1 1 calc R U . . .
H45B H 0.939589 0.409581 0.698228 0.086 Uiso 1 1 calc R U . . .
H45C H 0.895122 0.342133 0.723040 0.086 Uiso 1 1 calc R U . . .
C46 C 0.86942(13) 0.5021(2) 0.59200(14) 0.0543(6) Uani 1 1 d . . . . .
H46A H 0.843319 0.501055 0.547245 0.081 Uiso 1 1 calc R U . . .
H46B H 0.907972 0.505631 0.588739 0.081 Uiso 1 1 calc R U . . .
H46C H 0.861743 0.562970 0.616233 0.081 Uiso 1 1 calc R U . . .
C59 C 0.90088(8) 0.07405(15) 0.86261(9) 0.0284(4) Uani 1 1 d D . . . .
C62 C 0.84745(11) 0.0231(2) 0.87286(12) 0.0475(6) Uani 1 1 d . . . . .
C61 C 0.93927(11) -0.0108(2) 0.84626(12) 0.0484(6) Uani 1 1 d . . . . .
C60A C 0.9337(3) 0.1269(4) 0.92941(14) 0.0365(10) Uani 0.89(3) 1 d D . P A 1
F14B F 0.8791(7) 0.1665(15) 0.9494(7) 0.0496(4) Uani 0.073(2) 1 d D . P A 2
F15B F 0.9442(8) 0.2279(11) 0.9111(8) 0.0587(5) Uani 0.073(2) 1 d D . P A 2
F13B F 0.9608(8) 0.0942(16) 0.9742(8) 0.0582(5) Uani 0.073(2) 1 d D . P A 2
C60B C 0.9219(7) 0.1408(11) 0.9262(6) 0.0365(10) Uani 0.11(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8343(12) . ?
Cu1 C1 1.8532(16) . ?
F1 C29 1.339(2) . ?
F2 C29 1.328(2) . ?
F3 C29 1.347(2) . ?
F4 C30 1.336(2) . ?
F5 C30 1.337(2) . ?
F6 C30 1.330(2) . ?
F7 C31 1.323(3) . ?
F8 C31 1.340(2) . ?
F9 C31 1.332(3) . ?
O1 C28 1.342(2) . ?
N1 C1 1.356(2) . ?
N1 C3 1.379(2) . ?
N1 C4 1.448(2) . ?
N2 C1 1.357(2) . ?
N2 C2 1.385(2) . ?
N2 C16 1.440(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 C9 1.396(2) . ?
C5 C6 1.396(3) . ?
C5 C13 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C10 1.522(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.529(2) . ?
C10 C12 1.532(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.530(4) . ?
C13 C14 1.528(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C17 1.398(3) . ?
C16 C21 1.396(3) . ?
C17 C18 1.394(3) . ?
C17 C25 1.518(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(3) . ?
C21 C22 1.520(3) . ?
C22 H22 1.0000 . ?
C22 C24 1.526(3) . ?
C22 C23 1.532(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.525(3) . ?
C25 C26 1.523(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.557(3) . ?
C28 C30 1.558(3) . ?
C28 C31 1.560(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Cu2 O2 1.8353(14) . ?
Cu2 C32 1.8618(17) . ?
F16 C62 1.322(3) . ?
F17 C62 1.328(3) . ?
F18 C62 1.350(3) . ?
F11 C61 1.326(3) . ?
F10 C61 1.312(3) . ?
F12 C61 1.347(3) . ?
F13A C60A 1.327(6) . ?
F14A C60A 1.328(4) . ?
F15A C60A 1.330(6) . ?
O2 C59 1.341(2) . ?
N3 C32 1.358(2) . ?
N3 C33 1.385(2) . ?
N3 C47 1.445(2) . ?
N4 C32 1.354(2) . ?
N4 C34 1.387(2) . ?
N4 C35 1.450(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.344(3) . ?
C33 H33 0.9500 . ?
C47 C52 1.400(3) . ?
C47 C48 1.395(3) . ?
C52 C51 1.394(3) . ?
C52 C53 1.522(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.381(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.394(3) . ?
C48 C56 1.519(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.530(4) . ?
C56 C58 1.529(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C53 H53 1.0000 . ?
C53 C54 1.518(3) . ?
C53 C55 1.517(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C35 C36 1.386(3) . ?
C35 C40 1.399(3) . ?
C36 C37 1.399(3) . ?
C36 C44 1.523(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 C41 1.532(4) . ?
C41 H41 1.0000 . ?
C41 C43 1.534(5) . ?
C41 C42 1.533(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.521(3) . ?
C44 C46 1.525(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C59 C62 1.548(3) . ?
C59 C61 1.548(3) . ?
C59 C60A 1.564(3) . ?
C59 C60B 1.548(9) . ?
F14B C60B 1.327(10) . ?
F15B C60B 1.325(10) . ?
F13B C60B 1.328(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 175.17(6) . . ?
C28 O1 Cu1 126.80(11) . . ?
C1 N1 C3 111.56(14) . . ?
C1 N1 C4 124.23(14) . . ?
C3 N1 C4 124.15(14) . . ?
C1 N2 C2 111.28(14) . . ?
C1 N2 C16 124.98(13) . . ?
C2 N2 C16 123.57(14) . . ?
N1 C1 Cu1 127.62(12) . . ?
N1 C1 N2 103.84(13) . . ?
N2 C1 Cu1 128.35(12) . . ?
N2 C2 H2 126.7 . . ?
C3 C2 N2 106.63(15) . . ?
C3 C2 H2 126.7 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.70(15) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 117.92(15) . . ?
C9 C4 N1 118.54(14) . . ?
C9 C4 C5 123.51(15) . . ?
C4 C5 C13 122.74(16) . . ?
C6 C5 C4 117.08(16) . . ?
C6 C5 C13 120.15(16) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.97(17) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.26(16) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.18(16) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C10 121.57(15) . . ?
C8 C9 C4 116.99(15) . . ?
C8 C9 C10 121.41(15) . . ?
C9 C10 H10 107.8 . . ?
C9 C10 C11 113.11(14) . . ?
C9 C10 C12 109.84(14) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.25(15) . . ?
C12 C10 H10 107.8 . . ?
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 . . ?
C5 C13 H13 107.9 . . ?
C5 C13 C15 109.9(2) . . ?
C5 C13 C14 111.95(17) . . ?
C15 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 111.13(17) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C16 N2 118.42(16) . . ?
C21 C16 N2 117.91(15) . . ?
C21 C16 C17 123.64(16) . . ?
C16 C17 C25 121.49(16) . . ?
C18 C17 C16 116.78(18) . . ?
C18 C17 C25 121.65(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.50(18) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 116.89(18) . . ?
C16 C21 C22 122.53(16) . . ?
C20 C21 C22 120.58(18) . . ?
C21 C22 H22 107.8 . . ?
C21 C22 C24 110.24(19) . . ?
C21 C22 C23 112.28(18) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.7(2) . . ?
C23 C22 H22 107.8 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C25 H25 107.7 . . ?
C17 C25 C27 109.32(17) . . ?
C17 C25 C26 113.96(18) . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.24(18) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C28 C29 110.84(15) . . ?
O1 C28 C30 111.83(14) . . ?
O1 C28 C31 108.75(15) . . ?
C29 C28 C30 108.66(15) . . ?
C29 C28 C31 108.35(14) . . ?
C30 C28 C31 108.32(15) . . ?
F1 C29 F3 106.93(14) . . ?
F1 C29 C28 110.67(15) . . ?
F2 C29 F1 106.47(16) . . ?
F2 C29 F3 106.72(16) . . ?
F2 C29 C28 111.35(14) . . ?
F3 C29 C28 114.28(16) . . ?
F4 C30 F5 107.10(15) . . ?
F4 C30 C28 114.13(15) . . ?
F5 C30 C28 110.67(16) . . ?
F6 C30 F4 107.38(16) . . ?
F6 C30 F5 106.70(15) . . ?
F6 C30 C28 110.52(15) . . ?
F7 C31 F8 107.88(16) . . ?
F7 C31 F9 107.62(17) . . ?
F7 C31 C28 110.91(16) . . ?
F8 C31 C28 112.41(16) . . ?
F9 C31 F8 107.35(17) . . ?
F9 C31 C28 110.48(15) . . ?
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 . . ?
O2 Cu2 C32 172.65(7) . . ?
C59 O2 Cu2 130.24(12) . . ?
C32 N3 C33 111.37(15) . . ?
C32 N3 C47 123.94(15) . . ?
C33 N3 C47 124.50(15) . . ?
C32 N4 C34 111.46(15) . . ?
C32 N4 C35 125.08(14) . . ?
C34 N4 C35 123.45(15) . . ?
N3 C32 Cu2 127.10(14) . . ?
N4 C32 Cu2 128.71(13) . . ?
N4 C32 N3 103.94(15) . . ?
N4 C34 H34 126.7 . . ?
C33 C34 N4 106.59(16) . . ?
C33 C34 H34 126.7 . . ?
N3 C33 H33 126.7 . . ?
C34 C33 N3 106.62(15) . . ?
C34 C33 H33 126.7 . . ?
C52 C47 N3 118.57(17) . . ?
C48 C47 N3 117.91(16) . . ?
C48 C47 C52 123.52(18) . . ?
C47 C52 C53 122.24(19) . . ?
C51 C52 C47 116.8(2) . . ?
C51 C52 C53 120.92(19) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 C52 121.3(2) . . ?
C50 C51 H51 119.3 . . ?
C51 C50 H50 119.9 . . ?
C51 C50 C49 120.1(2) . . ?
C49 C50 H50 119.9 . . ?
C50 C49 H49 119.4 . . ?
C50 C49 C48 121.3(2) . . ?
C48 C49 H49 119.4 . . ?
C47 C48 C56 122.36(17) . . ?
C49 C48 C47 116.92(19) . . ?
C49 C48 C56 120.71(19) . . ?
C48 C56 H56 107.8 . . ?
C48 C56 C57 111.44(19) . . ?
C48 C56 C58 110.3(2) . . ?
C57 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C58 C56 C57 111.6(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C53 H53 107.0 . . ?
C54 C53 C52 113.2(2) . . ?
C54 C53 H53 107.0 . . ?
C55 C53 C52 111.1(2) . . ?
C55 C53 H53 107.0 . . ?
C55 C53 C54 111.1(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C36 C35 N4 118.53(16) . . ?
C36 C35 C40 123.44(18) . . ?
C40 C35 N4 118.03(18) . . ?
C35 C36 C37 117.32(19) . . ?
C35 C36 C44 122.15(16) . . ?
C37 C36 C44 120.51(19) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.7(2) . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C41 121.7(2) . . ?
C39 C40 C35 116.6(2) . . ?
C39 C40 C41 121.5(2) . . ?
C40 C41 H41 107.7 . . ?
C40 C41 C43 111.6(3) . . ?
C40 C41 C42 110.3(2) . . ?
C43 C41 H41 107.7 . . ?
C42 C41 H41 107.7 . . ?
C42 C41 C43 111.7(3) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C44 H44 107.6 . . ?
C36 C44 C46 112.89(19) . . ?
C45 C44 C36 110.84(18) . . ?
C45 C44 H44 107.6 . . ?
C45 C44 C46 110.2(2) . . ?
C46 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C59 C62 111.27(17) . . ?
O2 C59 C61 111.38(16) . . ?
O2 C59 C60A 108.4(2) . . ?
O2 C59 C60B 101.7(6) . . ?
C62 C59 C61 109.7(2) . . ?
C62 C59 C60A 108.3(2) . . ?
C61 C59 C60A 107.7(3) . . ?
C60B C59 C62 102.3(6) . . ?
C60B C59 C61 120.0(6) . . ?
F16 C62 F17 108.8(2) . . ?
F16 C62 F18 106.0(2) . . ?
F16 C62 C59 114.6(2) . . ?
F17 C62 F18 105.7(2) . . ?
F17 C62 C59 110.62(19) . . ?
F18 C62 C59 110.7(2) . . ?
F11 C61 F12 106.5(2) . . ?
F11 C61 C59 114.44(19) . . ?
F10 C61 F11 107.9(2) . . ?
F10 C61 F12 106.8(2) . . ?
F10 C61 C59 111.3(2) . . ?
F12 C61 C59 109.4(2) . . ?
F13A C60A F14A 106.7(4) . . ?
F13A C60A F15A 107.2(2) . . ?
F13A C60A C59 111.2(3) . . ?
F14A C60A F15A 107.7(3) . . ?
F14A C60A C59 113.4(2) . . ?
F15A C60A C59 110.4(4) . . ?
F14B C60B C59 109.9(11) . . ?
F14B C60B F13B 108.9(12) . . ?
F15B C60B C59 109.1(10) . . ?
F15B C60B F14B 107.9(13) . . ?
F15B C60B F13B 107.3(12) . . ?
F13B C60B C59 113.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C28 C29 69.05(18) . . . . ?
Cu1 O1 C28 C30 -52.4(2) . . . . ?
Cu1 O1 C28 C31 -171.94(12) . . . . ?
O1 C28 C29 F1 71.74(18) . . . . ?
O1 C28 C29 F2 -46.5(2) . . . . ?
O1 C28 C29 F3 -167.48(14) . . . . ?
O1 C28 C30 F4 -164.19(16) . . . . ?
O1 C28 C30 F5 74.93(19) . . . . ?
O1 C28 C30 F6 -43.0(2) . . . . ?
O1 C28 C31 F7 -41.3(2) . . . . ?
O1 C28 C31 F8 -162.13(16) . . . . ?
O1 C28 C31 F9 78.0(2) . . . . ?
N1 C4 C5 C6 -177.41(15) . . . . ?
N1 C4 C5 C13 4.5(3) . . . . ?
N1 C4 C9 C8 177.20(14) . . . . ?
N1 C4 C9 C10 -0.9(2) . . . . ?
N2 C2 C3 N1 0.0(2) . . . . ?
N2 C16 C17 C18 -177.26(15) . . . . ?
N2 C16 C17 C25 6.1(2) . . . . ?
N2 C16 C21 C20 177.15(15) . . . . ?
N2 C16 C21 C22 -4.1(2) . . . . ?
C1 N1 C3 C2 0.1(2) . . . . ?
C1 N1 C4 C5 -94.6(2) . . . . ?
C1 N1 C4 C9 87.18(19) . . . . ?
C1 N2 C2 C3 -0.1(2) . . . . ?
C1 N2 C16 C17 -97.70(19) . . . . ?
C1 N2 C16 C21 84.1(2) . . . . ?
C2 N2 C1 Cu1 -175.18(12) . . . . ?
C2 N2 C1 N1 0.10(18) . . . . ?
C2 N2 C16 C17 87.5(2) . . . . ?
C2 N2 C16 C21 -90.7(2) . . . . ?
C3 N1 C1 Cu1 175.23(13) . . . . ?
C3 N1 C1 N2 -0.09(18) . . . . ?
C3 N1 C4 C5 82.1(2) . . . . ?
C3 N1 C4 C9 -96.1(2) . . . . ?
C4 N1 C1 Cu1 -7.7(2) . . . . ?
C4 N1 C1 N2 176.97(14) . . . . ?
C4 N1 C3 C2 -177.01(15) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C13 C15 114.7(2) . . . . ?
C4 C5 C13 C14 -121.26(19) . . . . ?
C4 C9 C10 C11 -148.08(16) . . . . ?
C4 C9 C10 C12 88.29(19) . . . . ?
C5 C4 C9 C8 -0.9(2) . . . . ?
C5 C4 C9 C10 -179.04(15) . . . . ?
C5 C6 C7 C8 -1.0(3) . . . . ?
C6 C5 C13 C15 -63.3(2) . . . . ?
C6 C5 C13 C14 60.7(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C4 0.2(2) . . . . ?
C7 C8 C9 C10 178.28(15) . . . . ?
C8 C9 C10 C11 33.9(2) . . . . ?
C8 C9 C10 C12 -89.74(19) . . . . ?
C9 C4 C5 C6 0.7(3) . . . . ?
C9 C4 C5 C13 -177.32(17) . . . . ?
C13 C5 C6 C7 178.35(18) . . . . ?
C16 N2 C1 Cu1 9.4(2) . . . . ?
C16 N2 C1 N1 -175.28(15) . . . . ?
C16 N2 C2 C3 175.39(16) . . . . ?
C16 C17 C18 C19 0.0(3) . . . . ?
C16 C17 C25 C27 94.5(2) . . . . ?
C16 C17 C25 C26 -141.7(2) . . . . ?
C16 C21 C22 C24 -105.2(2) . . . . ?
C16 C21 C22 C23 130.9(2) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C16 C21 C22 177.76(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C17 C25 C27 -82.0(2) . . . . ?
C18 C17 C25 C26 41.9(3) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C20 C21 C16 0.2(3) . . . . ?
C19 C20 C21 C22 -178.53(19) . . . . ?
C20 C21 C22 C24 73.4(2) . . . . ?
C20 C21 C22 C23 -50.4(3) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C21 C16 C17 C25 -175.76(16) . . . . ?
C25 C17 C18 C19 176.61(18) . . . . ?
C29 C28 C30 F4 73.1(2) . . . . ?
C29 C28 C30 F5 -47.74(19) . . . . ?
C29 C28 C30 F6 -165.72(15) . . . . ?
C29 C28 C31 F7 79.29(19) . . . . ?
C29 C28 C31 F8 -41.6(2) . . . . ?
C29 C28 C31 F9 -161.46(16) . . . . ?
C30 C28 C29 F1 -165.00(15) . . . . ?
C30 C28 C29 F2 76.78(19) . . . . ?
C30 C28 C29 F3 -44.2(2) . . . . ?
C30 C28 C31 F7 -163.01(15) . . . . ?
C30 C28 C31 F8 76.1(2) . . . . ?
C30 C28 C31 F9 -43.8(2) . . . . ?
C31 C28 C29 F1 -47.5(2) . . . . ?
C31 C28 C29 F2 -165.73(16) . . . . ?
C31 C28 C29 F3 73.26(19) . . . . ?
C31 C28 C30 F4 -44.4(2) . . . . ?
C31 C28 C30 F5 -165.24(14) . . . . ?
C31 C28 C30 F6 76.78(18) . . . . ?
Cu2 O2 C59 C62 -73.8(2) . . . . ?
Cu2 O2 C59 C61 48.9(2) . . . . ?
Cu2 O2 C59 C60A 167.2(3) . . . . ?
Cu2 O2 C59 C60B 177.9(6) . . . . ?
O2 C59 C62 F16 167.41(19) . . . . ?
O2 C59 C62 F17 44.0(3) . . . . ?
O2 C59 C62 F18 -72.8(2) . . . . ?
O2 C59 C61 F11 163.7(2) . . . . ?
O2 C59 C61 F10 41.0(3) . . . . ?
O2 C59 C61 F12 -76.8(3) . . . . ?
O2 C59 C60A F13A -76.1(4) . . . . ?
O2 C59 C60A F14A 163.7(4) . . . . ?
O2 C59 C60A F15A 42.8(3) . . . . ?
O2 C59 C60B F14B 88.6(11) . . . . ?
O2 C59 C60B F15B -29.5(12) . . . . ?
O2 C59 C60B F13B -149.1(12) . . . . ?
N3 C47 C52 C51 179.92(17) . . . . ?
N3 C47 C52 C53 -1.7(3) . . . . ?
N3 C47 C48 C49 -179.03(18) . . . . ?
N3 C47 C48 C56 -0.1(3) . . . . ?
N4 C34 C33 N3 0.09(19) . . . . ?
N4 C35 C36 C37 178.16(17) . . . . ?
N4 C35 C36 C44 -3.4(3) . . . . ?
N4 C35 C40 C39 -177.70(19) . . . . ?
N4 C35 C40 C41 6.2(3) . . . . ?
C32 N3 C33 C34 -0.9(2) . . . . ?
C32 N3 C47 C52 91.4(2) . . . . ?
C32 N3 C47 C48 -89.0(2) . . . . ?
C32 N4 C34 C33 0.8(2) . . . . ?
C32 N4 C35 C36 88.5(2) . . . . ?
C32 N4 C35 C40 -92.4(2) . . . . ?
C34 N4 C32 Cu2 173.22(13) . . . . ?
C34 N4 C32 N3 -1.29(19) . . . . ?
C34 N4 C35 C36 -90.3(2) . . . . ?
C34 N4 C35 C40 88.8(2) . . . . ?
C33 N3 C32 Cu2 -173.28(13) . . . . ?
C33 N3 C32 N4 1.34(19) . . . . ?
C33 N3 C47 C52 -94.0(2) . . . . ?
C33 N3 C47 C48 85.6(2) . . . . ?
C47 N3 C32 Cu2 1.9(2) . . . . ?
C47 N3 C32 N4 176.56(15) . . . . ?
C47 N3 C33 C34 -176.11(16) . . . . ?
C47 C52 C51 C50 -1.0(3) . . . . ?
C47 C52 C53 C54 134.4(2) . . . . ?
C47 C52 C53 C55 -99.7(3) . . . . ?
C47 C48 C56 C57 127.7(2) . . . . ?
C47 C48 C56 C58 -107.8(2) . . . . ?
C52 C47 C48 C49 0.5(3) . . . . ?
C52 C47 C48 C56 179.4(2) . . . . ?
C52 C51 C50 C49 0.6(4) . . . . ?
C51 C52 C53 C54 -47.3(3) . . . . ?
C51 C52 C53 C55 78.6(3) . . . . ?
C51 C50 C49 C48 0.4(4) . . . . ?
C50 C49 C48 C47 -0.9(3) . . . . ?
C50 C49 C48 C56 -179.8(2) . . . . ?
C49 C48 C56 C57 -53.4(3) . . . . ?
C49 C48 C56 C58 71.1(3) . . . . ?
C48 C47 C52 C51 0.4(3) . . . . ?
C48 C47 C52 C53 178.76(19) . . . . ?
C53 C52 C51 C50 -179.3(2) . . . . ?
C35 N4 C32 Cu2 -5.7(3) . . . . ?
C35 N4 C32 N3 179.78(15) . . . . ?
C35 N4 C34 C33 179.73(16) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C35 C36 C44 C45 -104.3(2) . . . . ?
C35 C36 C44 C46 131.5(2) . . . . ?
C35 C40 C41 C43 -135.2(2) . . . . ?
C35 C40 C41 C42 100.0(3) . . . . ?
C36 C35 C40 C39 1.4(3) . . . . ?
C36 C35 C40 C41 -174.8(2) . . . . ?
C36 C37 C38 C39 1.2(3) . . . . ?
C37 C36 C44 C45 74.1(3) . . . . ?
C37 C36 C44 C46 -50.1(3) . . . . ?
C37 C38 C39 C40 -0.7(4) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C38 C39 C40 C41 175.6(3) . . . . ?
C39 C40 C41 C43 48.8(4) . . . . ?
C39 C40 C41 C42 -75.9(3) . . . . ?
C40 C35 C36 C37 -0.9(3) . . . . ?
C40 C35 C36 C44 177.5(2) . . . . ?
C44 C36 C37 C38 -178.8(2) . . . . ?
C62 C59 C61 F11 -72.6(3) . . . . ?
C62 C59 C61 F10 164.62(19) . . . . ?
C62 C59 C61 F12 46.8(2) . . . . ?
C62 C59 C60A F13A 163.1(3) . . . . ?
C62 C59 C60A F14A 42.9(5) . . . . ?
C62 C59 C60A F15A -78.1(3) . . . . ?
C62 C59 C60B F14B -26.5(12) . . . . ?
C62 C59 C60B F15B -144.6(11) . . . . ?
C62 C59 C60B F13B 95.8(13) . . . . ?
C61 C59 C62 F16 43.7(3) . . . . ?
C61 C59 C62 F17 -79.7(3) . . . . ?
C61 C59 C62 F18 163.48(18) . . . . ?
C61 C59 C60A F13A 44.5(4) . . . . ?
C61 C59 C60A F14A -75.7(5) . . . . ?
C61 C59 C60A F15A 163.4(2) . . . . ?
C61 C59 C60B F14B -148.1(10) . . . . ?
C61 C59 C60B F15B 93.8(12) . . . . ?
C61 C59 C60B F13B -25.8(15) . . . . ?
C60A C59 C62 F16 -73.6(3) . . . . ?
C60A C59 C62 F17 163.0(3) . . . . ?
C60A C59 C62 F18 46.2(3) . . . . ?
C60A C59 C61 F11 45.0(3) . . . . ?
C60A C59 C61 F10 -77.7(2) . . . . ?
C60A C59 C61 F12 164.5(2) . . . . ?
C60B C59 C62 F16 -84.7(7) . . . . ?
C60B C59 C62 F17 151.9(7) . . . . ?
C60B C59 C62 F18 35.1(7) . . . . ?
C60B C59 C61 F11 45.2(8) . . . . ?
C60B C59 C61 F10 -77.5(7) . . . . ?
C60B C59 C61 F12 164.7(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;
####################################################################### 
# 
# 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_tr223_dcm_pent
_database_code_depnum_ccdc_archive 'CCDC 2392997'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-08-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H39 Cl Cu N3 O2'
_chemical_formula_sum            'C34 H39 Cl Cu N3 O2'
_chemical_formula_weight         620.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H30N3O2Cl1Cu1
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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8667(5)
_cell_length_b                   19.1255(7)
_cell_length_c                   16.0322(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.662(5)
_cell_angle_gamma                90
_cell_volume                     3174.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6490
_cell_measurement_theta_min      4.2580
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'dull whiteish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 12 0 0.0478
0 -12 0 0.0478
3 0 7 0.1224
-3 0 -7 0.1224
-7 0 6 0.0983
7 0 -6 0.0983
-5 8 2 0.0956
5 -8 -2 0.0956
-1 12 2 0.0679
1 -12 -2 0.0679
-5 1 -4 0.0907
5 -1 4 0.0907
-3 2 -8 0.0955
3 -2 8 0.0955

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method synthesis
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
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
-0.4221 12.3787 -0.0269 -0.0899 -0.3747 -0.9228
0.4221 -12.3787 0.0269 0.0899 0.3747 0.9228
3.4139 0.2078 7.1537 0.2182 0.9085 -0.3563
-3.4139 -0.2078 -7.1537 -0.2182 -0.9085 0.3563
-6.7085 0.4656 6.0499 -0.9996 0.0263 -0.0094
6.7085 -0.4656 -6.0499 0.9996 -0.0263 0.0094
-5.3088 8.1598 2.4440 -0.7492 -0.4071 -0.5225
5.3088 -8.1598 -2.4440 0.7492 0.4071 0.5225
-1.0829 12.1203 1.9320 -0.2259 -0.2393 -0.9443
1.0829 -12.1203 -1.9320 0.2259 0.2393 0.9443
-5.1282 1.3417 -4.4327 -0.5113 -0.8338 0.2080
5.1282 -1.3417 4.4327 0.5113 0.8338 -0.2080
-2.7710 1.8717 -7.7615 -0.1283 -0.9719 0.1973
2.7710 -1.8717 7.7615 0.1283 0.9719 -0.1973

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28433
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.703
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_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   -113.00 -13.00   1.00   17.76    --  -41.30 -57.00  90.00  100
  2  ω   -116.00 -17.00   1.00   17.76    --  -41.30 -37.00  30.00   99
  3  ω    -33.00  66.00   1.00   17.76    --   41.30 -37.00  90.00   99
  4  ω     23.00 107.00   1.00   60.03    --  106.01 -94.00 150.00   84
  5  ω     35.00 112.00   1.00   60.03    --  106.01-125.00 150.00   77
  6  ω     33.00 132.00   1.00   60.03    --  106.01 -45.00-150.00   99
  7  ω     78.00 178.00   1.00   60.03    --  106.01  30.00  30.00  100
  8  ω     30.00 134.00   1.00   60.03    --  106.01 -30.00   0.00  104
  9  ω   -113.00 -13.00   1.00   17.76    --  -41.30 -57.00-150.00  100
 10  ω    -87.00  -6.00   1.00   17.76    --  -41.30 125.00 -30.00   81
 11  ω     78.00 178.00   1.00   60.03    --  106.01  30.00-180.00  100
 12  ω     80.00 178.00   1.00   60.03    --  106.01  45.00  90.00   98
 13  ω     35.00 112.00   1.00   60.03    --  106.01-125.00  60.00   77
 14  ω     80.00 178.00   1.00   60.03    --  106.01  45.00 -30.00   98
 15  ω   -113.00 -13.00   1.00   17.76    --  -41.30 -57.00 -60.00  100
 16  ω      6.00  81.00   1.00   17.76    --   41.30 -99.00 -90.00   75
 17  ω     78.00 178.00   1.00   60.03    --  106.01  30.00 -90.00  100
 18  ω     23.00  54.00   1.00   60.03    --  106.01 -94.00-120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1233131000
_diffrn_orient_matrix_UB_12      -0.0031212000
_diffrn_orient_matrix_UB_13      -0.0282496000
_diffrn_orient_matrix_UB_21      0.0765035000
_diffrn_orient_matrix_UB_22      -0.0274631000
_diffrn_orient_matrix_UB_23      0.0912882000
_diffrn_orient_matrix_UB_31      -0.0327081000
_diffrn_orient_matrix_UB_32      -0.0757300000
_diffrn_orient_matrix_UB_33      -0.0320020000
_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                4221
_reflns_number_total             5591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0906
_refine_ls_restrained_S_all      1.019
_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)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1812
_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 Ternary CH refined with riding coordinates:
 C13(H13), C34(H34), C10(H10), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C2(H2), C8(H8), C6(H6), C32(H32), C19(H19), C18(H18),
 C20(H20), C29(H29), C30(H30)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C26(H26A,H26B,H26C), C12(H12A,H12B,
 H12C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C), C11(H11A,H11B,H11C), C23(H23A,
 H23B,H23C)
;
_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 0.32693(8) 0.51920(4) 0.72702(5) 0.0408(2) Uani 1 1 d . . . . .
Cl1 Cl -0.0932(2) 0.38014(17) 0.84280(13) 0.1025(9) Uani 1 1 d . . . . .
N2 N 0.3851(4) 0.6599(2) 0.8013(3) 0.0342(10) Uani 1 1 d . . . . .
N1 N 0.3191(4) 0.6610(2) 0.6623(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.3328(5) 0.3068(2) 0.7123(3) 0.0637(13) Uani 1 1 d . . . . .
O1 O 0.4682(5) 0.3838(3) 0.6795(3) 0.0677(13) Uani 1 1 d . . . . .
N3 N 0.2980(5) 0.4218(3) 0.7247(3) 0.0449(12) Uani 1 1 d . . . . .
C27 C 0.3761(6) 0.3762(3) 0.7007(4) 0.0420(13) Uani 1 1 d . . . . .
C4 C 0.2803(5) 0.6382(3) 0.5723(3) 0.0368(12) Uani 1 1 d . . . . .
C1 C 0.3458(5) 0.6167(3) 0.7305(3) 0.0338(12) Uani 1 1 d . . . . .
C16 C 0.4232(5) 0.6349(3) 0.8900(3) 0.0368(12) Uani 1 1 d . . . . .
C33 C 0.2057(6) 0.3856(3) 0.7509(4) 0.0444(14) Uani 1 1 d . . . . .
C3 C 0.3817(5) 0.7289(3) 0.7772(4) 0.0402(13) Uani 1 1 d . . . . .
H3 H 0.404140 0.768166 0.815094 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2093(5) 0.5961(3) 0.3993(4) 0.0447(14) Uani 1 1 d . . . . .
H7 H 0.184330 0.583181 0.339263 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3290(6) 0.6277(3) 0.9333(4) 0.0431(14) Uani 1 1 d . . . . .
C5 C 0.3764(5) 0.6294(3) 0.5319(4) 0.0396(13) Uani 1 1 d . . . . .
C2 C 0.3407(5) 0.7297(3) 0.6902(4) 0.0398(13) Uani 1 1 d . . . . .
H2 H 0.328462 0.769910 0.653895 0.048 Uiso 1 1 calc R U . . .
C9 C 0.1491(5) 0.6254(3) 0.5289(4) 0.0396(13) Uani 1 1 d . . . . .
C13 C 0.5188(5) 0.6456(3) 0.5795(4) 0.0443(14) Uani 1 1 d . . . . .
H13 H 0.526029 0.659060 0.641012 0.053 Uiso 1 1 calc R U . . .
C8 C 0.1181(6) 0.6040(3) 0.4429(4) 0.0460(14) Uani 1 1 d . . . . .
H8 H 0.030276 0.594211 0.412299 0.055 Uiso 1 1 calc R U . . .
C6 C 0.3381(6) 0.6074(3) 0.4455(4) 0.0442(14) Uani 1 1 d . . . . .
H6 H 0.401970 0.599929 0.417030 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5541(5) 0.6177(3) 0.9303(4) 0.0416(13) Uani 1 1 d . . . . .
C34 C 0.1889(6) 0.6474(4) 0.8887(4) 0.0547(17) Uani 1 1 d . . . . .
H34 H 0.179701 0.659109 0.826361 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1052(6) 0.4052(4) 0.7810(4) 0.0537(17) Uani 1 1 d . . . . .
H32 H 0.086156 0.453078 0.787277 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4954(7) 0.5872(3) 1.0599(4) 0.0511(16) Uani 1 1 d . . . . .
H19 H 0.520203 0.570632 1.118550 0.061 Uiso 1 1 calc R U . . .
C10 C 0.0460(6) 0.6350(3) 0.5751(4) 0.0475(15) Uani 1 1 d . . . . .
H10 H 0.085429 0.662681 0.629635 0.057 Uiso 1 1 calc R U . . .
C18 C 0.5858(6) 0.5936(3) 1.0164(4) 0.0521(16) Uani 1 1 d . . . . .
H18 H 0.672859 0.581159 1.045818 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3684(7) 0.6050(3) 1.0185(4) 0.0512(16) Uani 1 1 d . . . . .
H20 H 0.306978 0.601420 1.049670 0.061 Uiso 1 1 calc R U . . .
C24 C 0.6544(6) 0.6251(4) 0.8823(4) 0.0513(16) Uani 1 1 d . . . . .
H24 H 0.617193 0.655342 0.829806 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2276(7) 0.3140(4) 0.7418(4) 0.0587(18) Uani 1 1 d . . . . .
C14 C 0.5646(6) 0.7068(4) 0.5369(4) 0.0538(16) Uani 1 1 d . . . . .
H14A H 0.564097 0.693743 0.477648 0.081 Uiso 1 1 calc R U . . .
H14B H 0.652551 0.719596 0.571662 0.081 Uiso 1 1 calc R U . . .
H14C H 0.506885 0.746747 0.533709 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0343(7) 0.3533(6) 0.8012(4) 0.076(3) Uani 1 1 d . . . . .
C15 C 0.6010(6) 0.5808(4) 0.5828(5) 0.067(2) Uani 1 1 d . . . . .
H15A H 0.570567 0.543160 0.612943 0.100 Uiso 1 1 calc R U . . .
H15B H 0.691331 0.591572 0.614426 0.100 Uiso 1 1 calc R U . . .
H15C H 0.594289 0.565997 0.523021 0.100 Uiso 1 1 calc R U . . .
C26 C 0.7744(6) 0.6606(4) 0.9404(5) 0.073(2) Uani 1 1 d . . . . .
H26A H 0.749378 0.700147 0.970556 0.109 Uiso 1 1 calc R U . . .
H26B H 0.827000 0.677416 0.904570 0.109 Uiso 1 1 calc R U . . .
H26C H 0.824537 0.627056 0.983765 0.109 Uiso 1 1 calc R U . . .
C12 C 0.0028(7) 0.5667(4) 0.6015(5) 0.072(2) Uani 1 1 d . . . . .
H12A H -0.042049 0.539806 0.548973 0.108 Uiso 1 1 calc R U . . .
H12B H -0.056091 0.575041 0.636168 0.108 Uiso 1 1 calc R U . . .
H12C H 0.078026 0.540286 0.636511 0.108 Uiso 1 1 calc R U . . .
C29 C 0.1526(8) 0.2623(4) 0.7616(5) 0.068(2) Uani 1 1 d . . . . .
H29 H 0.168553 0.214109 0.754642 0.082 Uiso 1 1 calc R U . . .
C25 C 0.6876(7) 0.5554(4) 0.8514(5) 0.068(2) Uani 1 1 d . . . . .
H25A H 0.730688 0.526235 0.902146 0.101 Uiso 1 1 calc R U . . .
H25B H 0.745314 0.562318 0.815588 0.101 Uiso 1 1 calc R U . . .
H25C H 0.608311 0.532176 0.816425 0.101 Uiso 1 1 calc R U . . .
C30 C 0.0534(9) 0.2842(5) 0.7920(5) 0.088(3) Uani 1 1 d . . . . .
H30 H -0.001598 0.250792 0.806516 0.105 Uiso 1 1 calc R U . . .
C22 C 0.1475(7) 0.7093(4) 0.9294(5) 0.071(2) Uani 1 1 d . . . . .
H22A H 0.155830 0.699031 0.990780 0.106 Uiso 1 1 calc R U . . .
H22B H 0.057267 0.720243 0.897906 0.106 Uiso 1 1 calc R U . . .
H22C H 0.202140 0.749372 0.926392 0.106 Uiso 1 1 calc R U . . .
C11 C -0.0691(7) 0.6757(4) 0.5190(5) 0.071(2) Uani 1 1 d . . . . .
H11A H -0.040963 0.722266 0.506889 0.107 Uiso 1 1 calc R U . . .
H11B H -0.133603 0.680331 0.550140 0.107 Uiso 1 1 calc R U . . .
H11C H -0.107167 0.650823 0.463743 0.107 Uiso 1 1 calc R U . . .
C23 C 0.1010(8) 0.5856(5) 0.8893(9) 0.137(5) Uani 1 1 d . . . . .
H23A H 0.147604 0.541873 0.888087 0.206 Uiso 1 1 calc R U . . .
H23B H 0.024469 0.587891 0.837750 0.206 Uiso 1 1 calc R U . . .
H23C H 0.074439 0.587087 0.942480 0.206 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
Cu1 N3 1.888(5) . ?
Cu1 C1 1.875(6) . ?
Cl1 C31 1.786(9) . ?
N2 C1 1.364(7) . ?
N2 C16 1.438(7) . ?
N2 C3 1.371(7) . ?
N1 C4 1.443(7) . ?
N1 C1 1.343(7) . ?
N1 C2 1.383(7) . ?
O2 C27 1.439(8) . ?
O2 C28 1.370(9) . ?
O1 C27 1.159(7) . ?
N3 C27 1.352(7) . ?
N3 C33 1.384(7) . ?
C4 C5 1.395(8) . ?
C4 C9 1.405(8) . ?
C16 C21 1.407(8) . ?
C16 C17 1.412(8) . ?
C33 C32 1.373(9) . ?
C33 C28 1.404(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.330(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(8) . ?
C7 C6 1.388(8) . ?
C21 C34 1.519(8) . ?
C21 C20 1.372(8) . ?
C5 C13 1.535(8) . ?
C5 C6 1.385(8) . ?
C2 H2 0.9500 . ?
C9 C8 1.378(8) . ?
C9 C10 1.530(8) . ?
C13 H13 1.0000 . ?
C13 C14 1.514(8) . ?
C13 C15 1.518(9) . ?
C8 H8 0.9500 . ?
C6 H6 0.9500 . ?
C17 C18 1.395(8) . ?
C17 C24 1.519(8) . ?
C34 H34 1.0000 . ?
C34 C22 1.486(9) . ?
C34 C23 1.521(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.356(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.373(9) . ?
C19 C20 1.380(9) . ?
C10 H10 1.0000 . ?
C10 C12 1.493(9) . ?
C10 C11 1.516(9) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C24 H24 1.0000 . ?
C24 C26 1.514(9) . ?
C24 C25 1.504(10) . ?
C28 C29 1.380(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C31 C30 1.353(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.376(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C30 H30 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C1 Cu1 N3 176.5(2) . . ?
C1 N2 C16 123.0(5) . . ?
C1 N2 C3 112.0(5) . . ?
C3 N2 C16 125.0(5) . . ?
C1 N1 C4 123.3(5) . . ?
C1 N1 C2 111.2(5) . . ?
C2 N1 C4 125.4(5) . . ?
C28 O2 C27 106.9(5) . . ?
C27 N3 Cu1 121.8(4) . . ?
C27 N3 C33 109.8(5) . . ?
C33 N3 Cu1 128.2(4) . . ?
O1 C27 O2 119.9(6) . . ?
O1 C27 N3 132.4(6) . . ?
N3 C27 O2 107.5(5) . . ?
C5 C4 N1 117.9(5) . . ?
C5 C4 C9 122.6(5) . . ?
C9 C4 N1 119.5(5) . . ?
N2 C1 Cu1 129.2(4) . . ?
N1 C1 Cu1 127.5(4) . . ?
N1 C1 N2 103.3(5) . . ?
C21 C16 N2 119.1(5) . . ?
C21 C16 C17 122.3(5) . . ?
C17 C16 N2 118.5(5) . . ?
N3 C33 C28 107.1(6) . . ?
C32 C33 N3 134.1(6) . . ?
C32 C33 C28 118.8(6) . . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.3(5) . . ?
C6 C7 H7 120.8 . . ?
C16 C21 C34 121.3(5) . . ?
C20 C21 C16 117.9(6) . . ?
C20 C21 C34 120.8(5) . . ?
C4 C5 C13 121.9(5) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C13 120.6(5) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
C4 C9 C10 121.5(5) . . ?
C8 C9 C4 116.7(5) . . ?
C8 C9 C10 121.8(5) . . ?
C5 C13 H13 107.9 . . ?
C14 C13 C5 110.6(5) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 112.1(5) . . ?
C15 C13 C5 110.3(5) . . ?
C15 C13 H13 107.9 . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.9(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C6 H6 119.0 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H6 119.0 . . ?
C16 C17 C24 121.7(5) . . ?
C18 C17 C16 116.2(5) . . ?
C18 C17 C24 122.1(5) . . ?
C21 C34 H34 107.9 . . ?
C21 C34 C23 110.2(6) . . ?
C22 C34 C21 112.6(5) . . ?
C22 C34 H34 107.9 . . ?
C22 C34 C23 110.0(6) . . ?
C23 C34 H34 107.9 . . ?
C33 C32 H32 121.5 . . ?
C31 C32 C33 117.0(7) . . ?
C31 C32 H32 121.5 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C9 C10 H10 107.7 . . ?
C12 C10 C9 111.8(5) . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.1(6) . . ?
C11 C10 C9 111.6(5) . . ?
C11 C10 H10 107.7 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.1(6) . . ?
C19 C18 H18 118.9 . . ?
C21 C20 C19 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C17 C24 H24 108.2 . . ?
C26 C24 C17 110.3(6) . . ?
C26 C24 H24 108.2 . . ?
C25 C24 C17 111.4(6) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 110.6(6) . . ?
O2 C28 C33 108.7(6) . . ?
O2 C28 C29 128.3(7) . . ?
C29 C28 C33 123.0(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C32 C31 Cl1 116.1(8) . . ?
C30 C31 Cl1 118.9(7) . . ?
C30 C31 C32 125.0(8) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
C28 C29 H29 121.8 . . ?
C30 C29 C28 116.4(8) . . ?
C30 C29 H29 121.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C30 C29 119.9(8) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C34 C22 H22A 109.5 . . ?
C34 C22 H22B 109.5 . . ?
C34 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 . . ?
C34 C23 H23A 109.5 . . ?
C34 C23 H23B 109.5 . . ?
C34 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cu1 N3 C27 O2 175.8(4) . . . . ?
Cu1 N3 C27 O1 1.0(10) . . . . ?
Cu1 N3 C33 C32 4.1(10) . . . . ?
Cu1 N3 C33 C28 -176.4(4) . . . . ?
Cl1 C31 C30 C29 -178.8(6) . . . . ?
N2 C16 C21 C34 -1.4(9) . . . . ?
N2 C16 C21 C20 -178.8(5) . . . . ?
N2 C16 C17 C18 -179.9(5) . . . . ?
N2 C16 C17 C24 0.0(8) . . . . ?
N2 C3 C2 N1 0.2(6) . . . . ?
N1 C4 C5 C13 -2.1(8) . . . . ?
N1 C4 C5 C6 179.9(5) . . . . ?
N1 C4 C9 C8 179.8(5) . . . . ?
N1 C4 C9 C10 -0.1(8) . . . . ?
O2 C28 C29 C30 178.6(6) . . . . ?
N3 C33 C32 C31 -179.6(6) . . . . ?
N3 C33 C28 O2 1.3(7) . . . . ?
N3 C33 C28 C29 -179.6(6) . . . . ?
C27 O2 C28 C33 -1.4(7) . . . . ?
C27 O2 C28 C29 179.5(7) . . . . ?
C27 N3 C33 C32 179.9(6) . . . . ?
C27 N3 C33 C28 -0.6(7) . . . . ?
C4 N1 C1 Cu1 -5.6(7) . . . . ?
C4 N1 C1 N2 176.3(4) . . . . ?
C4 N1 C2 C3 -176.5(5) . . . . ?
C4 C5 C13 C14 -114.1(6) . . . . ?
C4 C5 C13 C15 121.3(6) . . . . ?
C4 C5 C6 C7 1.6(9) . . . . ?
C4 C9 C8 C7 -1.0(9) . . . . ?
C4 C9 C10 C12 -103.0(7) . . . . ?
C4 C9 C10 C11 133.2(6) . . . . ?
C1 N2 C16 C21 -89.6(6) . . . . ?
C1 N2 C16 C17 89.8(6) . . . . ?
C1 N2 C3 C2 -0.4(6) . . . . ?
C1 N1 C4 C5 -92.8(6) . . . . ?
C1 N1 C4 C9 86.8(7) . . . . ?
C1 N1 C2 C3 0.0(6) . . . . ?
C16 N2 C1 Cu1 1.4(7) . . . . ?
C16 N2 C1 N1 179.5(4) . . . . ?
C16 N2 C3 C2 -179.5(5) . . . . ?
C16 C21 C34 C22 -112.5(7) . . . . ?
C16 C21 C34 C23 124.3(8) . . . . ?
C16 C21 C20 C19 -2.3(9) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C24 C26 134.2(6) . . . . ?
C16 C17 C24 C25 -102.7(7) . . . . ?
C33 N3 C27 O2 -0.3(6) . . . . ?
C33 N3 C27 O1 -175.2(7) . . . . ?
C33 C32 C31 Cl1 178.4(4) . . . . ?
C33 C32 C31 C30 -1.7(10) . . . . ?
C33 C28 C29 C30 -0.4(10) . . . . ?
C3 N2 C1 Cu1 -177.6(4) . . . . ?
C3 N2 C1 N1 0.4(6) . . . . ?
C3 N2 C16 C21 89.4(7) . . . . ?
C3 N2 C16 C17 -91.3(7) . . . . ?
C21 C16 C17 C18 -0.6(9) . . . . ?
C21 C16 C17 C24 179.4(6) . . . . ?
C5 C4 C9 C8 -0.6(9) . . . . ?
C5 C4 C9 C10 179.5(6) . . . . ?
C2 N1 C4 C5 83.3(7) . . . . ?
C2 N1 C4 C9 -97.1(7) . . . . ?
C2 N1 C1 Cu1 177.8(4) . . . . ?
C2 N1 C1 N2 -0.3(5) . . . . ?
C9 C4 C5 C13 178.3(5) . . . . ?
C9 C4 C5 C6 0.3(9) . . . . ?
C13 C5 C6 C7 -176.5(6) . . . . ?
C8 C7 C6 C5 -3.1(10) . . . . ?
C8 C9 C10 C12 77.1(8) . . . . ?
C8 C9 C10 C11 -46.7(8) . . . . ?
C6 C7 C8 C9 2.8(10) . . . . ?
C6 C5 C13 C14 63.9(7) . . . . ?
C6 C5 C13 C15 -60.7(7) . . . . ?
C17 C16 C21 C34 179.3(6) . . . . ?
C17 C16 C21 C20 1.9(9) . . . . ?
C34 C21 C20 C19 -179.7(6) . . . . ?
C32 C33 C28 O2 -179.1(5) . . . . ?
C32 C33 C28 C29 0.0(10) . . . . ?
C32 C31 C30 C29 1.3(12) . . . . ?
C10 C9 C8 C7 178.9(6) . . . . ?
C18 C17 C24 C26 -45.9(9) . . . . ?
C18 C17 C24 C25 77.3(8) . . . . ?
C18 C19 C20 C21 1.4(10) . . . . ?
C20 C21 C34 C22 64.9(9) . . . . ?
C20 C21 C34 C23 -58.4(9) . . . . ?
C20 C19 C18 C17 0.0(10) . . . . ?
C24 C17 C18 C19 179.7(6) . . . . ?
C28 O2 C27 O1 176.7(6) . . . . ?
C28 O2 C27 N3 1.1(6) . . . . ?
C28 C33 C32 C31 1.0(9) . . . . ?
C28 C29 C30 C31 -0.2(11) . . . . ?

_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 -0.201 -0.016 0.232 28.4 2.5 ?
2 0.000 0.000 0.500 26.9 0.0 ?
3 0.201 0.016 0.768 28.4 2.2 ?
4 0.000 0.500 0.000 26.9 0.0 ?
5 0.201 0.484 0.268 28.4 2.2 ?
6 -0.201 0.516 0.732 28.4 2.3 ?
7 0.267 0.028 0.056 23.0 0.0 ?
8 0.267 0.472 0.556 23.0 0.0 ?
9 0.733 -0.028 0.944 23.0 0.0 ?
10 0.733 0.528 0.444 23.0 0.0 ?

_smtbx_masks_void_probe_radius   1.0
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Mounted on a Litho loop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.405
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_iprstar_thf_pent
_database_code_depnum_ccdc_archive 'CCDC 2392996'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H56 Cu F9 N2 O'
_chemical_formula_sum            'C73 H56 Cu F9 N2 O'
_chemical_formula_weight         1211.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5204(2)
_cell_length_b                   20.7179(3)
_cell_length_c                   21.7926(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.1960(10)
_cell_angle_gamma                90
_cell_volume                     5862.15(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4210
_cell_measurement_theta_min      2.9840
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 0 -9 0.0551
-8 0 9 0.0551
3 -4 10 0.0759
-3 4 -10 0.0759
7 3 3 0.0655
-7 -3 -3 0.0655
-3 12 5 0.0661
3 -12 -5 0.0661
7 8 -5 0.0561
-7 -8 5 0.0561

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method synthesis
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.778
_diffrn_reflns_theta_min         3.001
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_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 -13.00   1.00    9.00    --  -41.43 -57.00-150.00  101
  2  ω    -74.00  35.00   1.00    9.00    --  -41.43  77.00 120.00  109
  3  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00 -60.00  101
  4  ω     77.00 178.00   1.00   23.00    --  106.01  61.00  30.00  101
  5  ω     53.00 178.00   1.00   23.00    --  106.01  15.00  60.00  125
  6  ω     53.00 178.00   1.00   23.00    --  106.01  15.00  60.00  125
  7  ω     35.00 112.00   1.00   23.00    --  106.01-125.00 150.00   77
  8  ω     34.00 110.00   1.00   23.00    --  106.01-116.00  48.00   76
  9  ω    102.00 178.00   1.00   23.00    --  106.01 115.00  46.00   76
 10  ω     35.00 112.00   1.00   23.00    --  106.01-125.00   0.00   77
 11  ω     77.00 178.00   1.00   23.00    --  106.01  61.00  30.00  101
 12  ω     97.00 177.00   1.00   23.00    --  106.01 125.00 -30.00   80
 13  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00  90.00  101
 14  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00  30.00  101
 15  ω    -70.00  32.00   1.00    9.00    --  -41.43  57.00   0.00  102
 16  ω     53.00 178.00   1.00   23.00    --  106.01  15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9132
_reflns_number_total             11646
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.013
_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)+(0.0759P)²+5.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1515
_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 Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C46(H46), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C41(H41), C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C45(H45A,H45B,H45C)
;
_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 0.30492(3) 0.32495(2) 0.55209(2) 0.02985(11) Uani 1 1 d . . . . .
F1 F 0.34650(16) 0.33478(14) 0.39869(12) 0.0835(8) Uani 1 1 d . . . . .
F2 F 0.28046(18) 0.24736(11) 0.42184(11) 0.0706(6) Uani 1 1 d . . . . .
F3 F 0.21891(18) 0.29681(14) 0.32846(9) 0.0804(7) Uani 1 1 d . . . . .
F4 F 0.2204(2) 0.43201(12) 0.36166(10) 0.0911(9) Uani 1 1 d . . . . .
F5 F 0.0717(2) 0.38270(13) 0.32153(10) 0.0940(9) Uani 1 1 d . . . . .
F6 F 0.0909(2) 0.44177(12) 0.40349(12) 0.0939(9) Uani 1 1 d . . . . .
F7 F 0.12489(15) 0.25533(10) 0.47052(9) 0.0585(5) Uani 1 1 d . . . . .
F8 F 0.0510(2) 0.26945(15) 0.37111(10) 0.0943(9) Uani 1 1 d . . . . .
F9 F 0.02062(16) 0.33521(14) 0.43921(12) 0.0791(7) Uani 1 1 d . . . . .
O1 O 0.23446(16) 0.36724(10) 0.47886(9) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.38690(14) 0.22081(10) 0.63941(9) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.44858(15) 0.31148(10) 0.67922(9) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.38161(17) 0.28509(12) 0.62675(11) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.49505(18) 0.26451(12) 0.72318(11) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.544654 0.271337 0.763146 0.033 Uiso 1 1 calc R U . . .
C3 C 0.45615(18) 0.20720(12) 0.69818(11) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.472834 0.165838 0.717040 0.035 Uiso 1 1 calc R U . . .
C4 C 0.33297(18) 0.17502(11) 0.59197(11) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.22845(18) 0.16309(12) 0.58476(11) 0.0281(5) Uani 1 1 d . . . . .
C6 C 0.17742(19) 0.12267(12) 0.53479(12) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.106706 0.113158 0.529150 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2275(2) 0.09578(13) 0.49279(12) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.33178(19) 0.10772(13) 0.50263(12) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.366502 0.088718 0.474782 0.039 Uiso 1 1 calc R U . . .
C9 C 0.38660(18) 0.14694(12) 0.55241(11) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.1691(2) 0.05459(17) 0.43757(15) 0.0476(7) Uani 1 1 d . . . . .
H10A H 0.112505 0.032585 0.448956 0.071 Uiso 1 1 calc R U . . .
H10B H 0.215654 0.022444 0.427780 0.071 Uiso 1 1 calc R U . . .
H10C H 0.141089 0.081938 0.400040 0.071 Uiso 1 1 calc R U . . .
C11 C 0.50250(19) 0.15717(14) 0.56701(12) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.516907 0.200570 0.587667 0.043 Uiso 1 1 calc R U . . .
C12 C 0.54199(19) 0.15973(17) 0.50767(13) 0.0434(7) Uani 1 1 d . . . . .
C13 C 0.5499(2) 0.21866(19) 0.48038(14) 0.0500(8) Uani 1 1 d . . . . .
H13 H 0.527654 0.256541 0.497193 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5906(3) 0.2234(3) 0.42796(16) 0.0679(11) Uani 1 1 d . . . . .
H14 H 0.596058 0.264232 0.409359 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6225(3) 0.1686(3) 0.40380(17) 0.0735(14) Uani 1 1 d . . . . .
H15 H 0.651168 0.171570 0.368748 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6134(3) 0.1099(3) 0.42971(19) 0.0717(13) Uani 1 1 d . . . . .
H16 H 0.633807 0.072163 0.411712 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5745(2) 0.1045(2) 0.48225(16) 0.0567(9) Uani 1 1 d . . . . .
H17 H 0.570107 0.063454 0.500693 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5611(2) 0.10862(16) 0.61628(13) 0.0442(7) Uani 1 1 d . . . . .
C19 C 0.6554(2) 0.1269(2) 0.65762(15) 0.0583(9) Uani 1 1 d . . . . .
H19 H 0.682383 0.168712 0.654254 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7100(3) 0.0841(3) 0.70372(18) 0.0771(13) Uani 1 1 d . . . . .
H20 H 0.774209 0.096938 0.731846 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6725(4) 0.0235(2) 0.7092(2) 0.0825(14) Uani 1 1 d . . . . .
H21 H 0.710465 -0.005541 0.740702 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5795(4) 0.0053(2) 0.6686(2) 0.0848(15) Uani 1 1 d . . . . .
H22 H 0.552921 -0.036572 0.672200 0.102 Uiso 1 1 calc R U . . .
C23 C 0.5243(3) 0.04776(17) 0.62243(17) 0.0642(10) Uani 1 1 d . . . . .
H23 H 0.460070 0.034598 0.594614 0.077 Uiso 1 1 calc R U . . .
C24 C 0.17526(19) 0.19487(13) 0.63053(12) 0.0309(5) Uani 1 1 d . . . . .
H24 H 0.190880 0.242039 0.630421 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2180(2) 0.17217(14) 0.69963(12) 0.0353(6) Uani 1 1 d . . . . .
C26 C 0.2045(2) 0.21117(17) 0.74881(14) 0.0467(7) Uani 1 1 d . . . . .
H26 H 0.169408 0.251220 0.738939 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2419(3) 0.1919(2) 0.81214(15) 0.0604(10) Uani 1 1 d . . . . .
H27 H 0.232397 0.219036 0.845194 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2927(3) 0.1338(2) 0.82755(14) 0.0578(10) Uani 1 1 d . . . . .
H28 H 0.317077 0.120592 0.870909 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3076(3) 0.09522(17) 0.77968(14) 0.0498(8) Uani 1 1 d . . . . .
H29 H 0.343633 0.055541 0.789943 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2698(2) 0.11422(14) 0.71591(12) 0.0394(6) Uani 1 1 d . . . . .
H30 H 0.279881 0.086940 0.683132 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0583(2) 0.18881(14) 0.60846(12) 0.0345(6) Uani 1 1 d . . . . .
C32 C 0.0082(2) 0.13396(15) 0.62211(14) 0.0415(6) Uani 1 1 d . . . . .
H32 H 0.047046 0.099767 0.646409 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0986(2) 0.12943(18) 0.60009(15) 0.0500(8) Uani 1 1 d . . . . .
H33 H -0.132381 0.092178 0.609736 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1560(2) 0.1787(2) 0.56425(15) 0.0572(10) Uani 1 1 d . . . . .
H34 H -0.228730 0.174965 0.548651 0.069 Uiso 1 1 calc R U . . .
C37 C -0.1070(2) 0.2334(2) 0.55133(15) 0.0540(8) Uani 1 1 d . . . . .
H37 H -0.146111 0.267507 0.527095 0.065 Uiso 1 1 calc R U . . .
C38 C -0.0001(2) 0.23849(16) 0.57387(13) 0.0430(7) Uani 1 1 d . . . . .
H38 H 0.033069 0.276522 0.565392 0.052 Uiso 1 1 calc R U . . .
C39 C 0.46637(17) 0.37970(12) 0.68740(10) 0.0261(5) Uani 1 1 d . . . . .
C40 C 0.54588(17) 0.40767(12) 0.66713(11) 0.0272(5) Uani 1 1 d . . . . .
C41 C 0.56066(18) 0.47381(12) 0.67473(11) 0.0298(5) Uani 1 1 d . . . . .
H41 H 0.615108 0.493544 0.661878 0.036 Uiso 1 1 calc R U . . .
C42 C 0.49765(18) 0.51201(12) 0.70074(12) 0.0308(5) Uani 1 1 d . . . . .
C43 C 0.41901(18) 0.48233(12) 0.71990(12) 0.0302(5) Uani 1 1 d . . . . .
H43 H 0.375659 0.508088 0.737566 0.036 Uiso 1 1 calc R U . . .
C44 C 0.40169(17) 0.41616(12) 0.71407(11) 0.0269(5) Uani 1 1 d . . . . .
C45 C 0.5108(2) 0.58446(13) 0.70648(14) 0.0388(6) Uani 1 1 d . . . . .
H45A H 0.530061 0.596760 0.751686 0.058 Uiso 1 1 calc R U . . .
H45B H 0.445927 0.605571 0.684119 0.058 Uiso 1 1 calc R U . . .
H45C H 0.565060 0.597973 0.687340 0.058 Uiso 1 1 calc R U . . .
C46 C 0.31425(18) 0.38460(12) 0.73467(11) 0.0285(5) Uani 1 1 d . . . . .
H46 H 0.321614 0.337058 0.729363 0.034 Uiso 1 1 calc R U . . .
C47 C 0.33113(19) 0.39590(13) 0.80582(12) 0.0332(5) Uani 1 1 d . . . . .
C48 C 0.3005(3) 0.45232(14) 0.82919(13) 0.0442(7) Uani 1 1 d . . . . .
H48 H 0.260876 0.483376 0.800610 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3281(3) 0.46336(17) 0.89500(15) 0.0561(9) Uani 1 1 d . . . . .
H49 H 0.308964 0.502600 0.911160 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3827(3) 0.4176(2) 0.93642(14) 0.0587(10) Uani 1 1 d . . . . .
H50 H 0.401842 0.425645 0.981115 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4098(2) 0.36075(19) 0.91388(15) 0.0537(8) Uani 1 1 d . . . . .
H51 H 0.445759 0.328764 0.942838 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3847(2) 0.34989(15) 0.84892(14) 0.0409(6) Uani 1 1 d . . . . .
H52 H 0.404348 0.310461 0.833383 0.049 Uiso 1 1 calc R U . . .
C53 C 0.20783(18) 0.40266(12) 0.69191(12) 0.0295(5) Uani 1 1 d . . . . .
C54 C 0.19444(19) 0.42342(13) 0.62915(12) 0.0325(5) Uani 1 1 d . . . . .
H54 H 0.253159 0.431358 0.614428 0.039 Uiso 1 1 calc R U . . .
C55 C 0.0969(2) 0.43261(14) 0.58801(14) 0.0402(6) Uani 1 1 d . . . . .
H55 H 0.089347 0.445973 0.545245 0.048 Uiso 1 1 calc R U . . .
C56 C 0.0108(2) 0.42246(17) 0.60885(16) 0.0494(7) Uani 1 1 d . . . . .
H56 H -0.056093 0.428618 0.580608 0.059 Uiso 1 1 calc R U . . .
C57 C 0.0227(2) 0.40322(18) 0.67129(16) 0.0522(8) Uani 1 1 d . . . . .
H57 H -0.036255 0.397054 0.686200 0.063 Uiso 1 1 calc R U . . .
C58 C 0.1201(2) 0.39288(15) 0.71223(14) 0.0412(6) Uani 1 1 d . . . . .
H58 H 0.127027 0.378929 0.754755 0.049 Uiso 1 1 calc R U . . .
C59 C 0.61255(18) 0.36610(12) 0.63681(11) 0.0292(5) Uani 1 1 d . . . . .
H59 H 0.571149 0.326342 0.621355 0.035 Uiso 1 1 calc R U . . .
C60 C 0.62650(19) 0.39881(13) 0.57689(11) 0.0315(5) Uani 1 1 d . . . . .
C61 C 0.5428(2) 0.40048(16) 0.52290(13) 0.0429(7) Uani 1 1 d . . . . .
H61 H 0.480203 0.380382 0.524027 0.051 Uiso 1 1 calc R U . . .
C62 C 0.5485(2) 0.43072(18) 0.46754(14) 0.0511(8) Uani 1 1 d . . . . .
H62 H 0.490604 0.430786 0.430893 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6384(2) 0.46076(18) 0.46560(14) 0.0522(8) Uani 1 1 d . . . . .
H63 H 0.642851 0.481249 0.427474 0.063 Uiso 1 1 calc R U . . .
C64 C 0.7217(2) 0.46104(19) 0.51907(15) 0.0536(8) Uani 1 1 d . . . . .
H64 H 0.783246 0.482635 0.518113 0.064 Uiso 1 1 calc R U . . .
C65 C 0.7161(2) 0.42968(16) 0.57473(13) 0.0428(7) Uani 1 1 d . . . . .
H65 H 0.774144 0.429563 0.611298 0.051 Uiso 1 1 calc R U . . .
C66 C 0.71201(18) 0.34251(13) 0.68419(12) 0.0304(5) Uani 1 1 d . . . . .
C67 C 0.7426(2) 0.36014(14) 0.74813(13) 0.0367(6) Uani 1 1 d . . . . .
H67 H 0.702350 0.390198 0.763756 0.044 Uiso 1 1 calc R U . . .
C68 C 0.8311(2) 0.33448(15) 0.78965(13) 0.0428(6) Uani 1 1 d . . . . .
H68 H 0.851270 0.347449 0.833192 0.051 Uiso 1 1 calc R U . . .
C69 C 0.8898(2) 0.29032(16) 0.76802(14) 0.0455(7) Uani 1 1 d . . . . .
H69 H 0.949917 0.272456 0.796547 0.055 Uiso 1 1 calc R U . . .
C70 C 0.8604(2) 0.27220(17) 0.70438(15) 0.0469(7) Uani 1 1 d . . . . .
H70 H 0.900735 0.242015 0.689037 0.056 Uiso 1 1 calc R U . . .
C71 C 0.7724(2) 0.29792(15) 0.66305(13) 0.0393(6) Uani 1 1 d . . . . .
H71 H 0.752790 0.284968 0.619502 0.047 Uiso 1 1 calc R U . . .
C72 C 0.1854(2) 0.34332(14) 0.42120(12) 0.0382(6) Uani 1 1 d . . . . .
C73 C 0.1403(4) 0.4016(2) 0.37576(17) 0.0711(12) Uani 1 1 d . . . . .
C74 C 0.2573(3) 0.3050(2) 0.39159(16) 0.0585(9) Uani 1 1 d . . . . .
C75 C 0.0941(2) 0.30086(18) 0.42516(14) 0.0501(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8369(18) . ?
Cu1 C1 1.861(2) . ?
F1 C74 1.325(4) . ?
F2 C74 1.357(5) . ?
F3 C74 1.339(4) . ?
F4 C73 1.359(5) . ?
F5 C73 1.342(4) . ?
F6 C73 1.315(5) . ?
F7 C75 1.346(4) . ?
F8 C75 1.329(4) . ?
F9 C75 1.325(4) . ?
O1 C72 1.342(3) . ?
N1 C1 1.358(3) . ?
N1 C3 1.388(3) . ?
N1 C4 1.442(3) . ?
N2 C1 1.360(3) . ?
N2 C2 1.387(3) . ?
N2 C39 1.437(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.394(3) . ?
C5 C24 1.531(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C8 1.388(4) . ?
C7 C10 1.507(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 C11 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.531(4) . ?
C11 C18 1.522(4) . ?
C12 C13 1.375(5) . ?
C12 C17 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 C23 1.375(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(4) . ?
C24 C31 1.524(3) . ?
C25 C26 1.394(4) . ?
C25 C30 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C38 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.388(4) . ?
C40 C59 1.524(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 C43 1.389(3) . ?
C42 C45 1.513(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(3) . ?
C44 C46 1.524(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.521(3) . ?
C46 C53 1.527(3) . ?
C47 C48 1.384(4) . ?
C47 C52 1.392(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.366(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 C58 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(4) . ?
C58 H58 0.9500 . ?
C59 H59 1.0000 . ?
C59 C60 1.529(3) . ?
C59 C66 1.529(3) . ?
C60 C61 1.387(4) . ?
C60 C65 1.382(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(4) . ?
C66 C71 1.394(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.573(5) . ?
C72 C74 1.531(5) . ?
C72 C75 1.537(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 177.13(10) . . ?
C72 O1 Cu1 129.70(18) . . ?
C1 N1 C3 111.7(2) . . ?
C1 N1 C4 120.80(19) . . ?
C3 N1 C4 127.1(2) . . ?
C1 N2 C2 111.5(2) . . ?
C1 N2 C39 123.31(19) . . ?
C2 N2 C39 125.22(19) . . ?
N1 C1 Cu1 126.72(17) . . ?
N1 C1 N2 103.79(19) . . ?
N2 C1 Cu1 129.40(18) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.9 . . ?
C2 C3 N1 106.3(2) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N1 119.3(2) . . ?
C9 C4 N1 118.0(2) . . ?
C9 C4 C5 122.6(2) . . ?
C4 C5 C24 119.6(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C24 123.2(2) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C10 120.5(2) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 C10 120.5(2) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C11 119.5(2) . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C11 122.5(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 106.2 . . ?
C9 C11 C12 114.1(2) . . ?
C12 C11 H11 106.2 . . ?
C18 C11 C9 110.9(2) . . ?
C18 C11 H11 106.2 . . ?
C18 C11 C12 112.5(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 119.0(3) . . ?
C17 C12 C11 122.0(3) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C11 118.6(3) . . ?
C23 C18 C11 122.9(3) . . ?
C23 C18 C19 118.5(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.1(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C5 C24 H24 106.3 . . ?
C25 C24 C5 113.1(2) . . ?
C25 C24 H24 106.3 . . ?
C31 C24 C5 113.2(2) . . ?
C31 C24 H24 106.3 . . ?
C31 C24 C25 111.0(2) . . ?
C26 C25 C24 119.0(3) . . ?
C30 C25 C24 122.9(2) . . ?
C30 C25 C26 118.1(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.2(3) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 121.5(3) . . ?
C38 C31 C24 119.6(2) . . ?
C38 C31 C32 118.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C37 C34 C33 119.7(3) . . ?
C37 C34 H34 120.2 . . ?
C34 C37 H37 120.0 . . ?
C34 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C31 C38 C37 120.9(3) . . ?
C31 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 N2 119.1(2) . . ?
C40 C39 C44 122.2(2) . . ?
C44 C39 N2 118.7(2) . . ?
C39 C40 C59 120.2(2) . . ?
C41 C40 C39 118.0(2) . . ?
C41 C40 C59 121.8(2) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C45 121.7(2) . . ?
C43 C42 C41 118.5(2) . . ?
C43 C42 C45 119.8(2) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(2) . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C46 121.1(2) . . ?
C43 C44 C39 117.5(2) . . ?
C43 C44 C46 121.4(2) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 106.1 . . ?
C44 C46 C53 113.0(2) . . ?
C47 C46 C44 109.03(19) . . ?
C47 C46 H46 106.1 . . ?
C47 C46 C53 115.6(2) . . ?
C53 C46 H46 106.1 . . ?
C48 C47 C46 122.0(2) . . ?
C48 C47 C52 118.9(3) . . ?
C52 C47 C46 119.0(2) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C46 121.1(2) . . ?
C58 C53 C46 120.8(2) . . ?
C58 C53 C54 117.8(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 H58 119.6 . . ?
C40 C59 H59 105.6 . . ?
C40 C59 C60 110.4(2) . . ?
C40 C59 C66 113.8(2) . . ?
C60 C59 H59 105.6 . . ?
C60 C59 C66 115.1(2) . . ?
C66 C59 H59 105.6 . . ?
C61 C60 C59 118.0(2) . . ?
C65 C60 C59 123.5(2) . . ?
C65 C60 C61 118.3(2) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(3) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(3) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 120.4(3) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C59 123.6(2) . . ?
C67 C66 C71 118.0(2) . . ?
C71 C66 C59 118.3(2) . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(3) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 H71 119.4 . . ?
C70 C71 C66 121.1(3) . . ?
C70 C71 H71 119.4 . . ?
O1 C72 C73 108.0(2) . . ?
O1 C72 C74 112.3(2) . . ?
O1 C72 C75 110.7(2) . . ?
C74 C72 C73 108.3(3) . . ?
C74 C72 C75 109.9(3) . . ?
C75 C72 C73 107.4(3) . . ?
F4 C73 C72 107.8(3) . . ?
F5 C73 F4 109.6(3) . . ?
F5 C73 C72 112.4(3) . . ?
F6 C73 F4 110.5(3) . . ?
F6 C73 F5 105.9(4) . . ?
F6 C73 C72 110.7(3) . . ?
F1 C74 F2 105.9(3) . . ?
F1 C74 F3 105.0(3) . . ?
F1 C74 C72 111.9(3) . . ?
F2 C74 C72 109.8(3) . . ?
F3 C74 F2 111.0(3) . . ?
F3 C74 C72 112.9(3) . . ?
F7 C75 C72 110.7(2) . . ?
F8 C75 F7 106.1(3) . . ?
F8 C75 C72 113.0(3) . . ?
F9 C75 F7 107.8(3) . . ?
F9 C75 F8 107.2(3) . . ?
F9 C75 C72 111.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C72 C73 -178.9(2) . . . . ?
Cu1 O1 C72 C74 -59.6(3) . . . . ?
Cu1 O1 C72 C75 63.8(3) . . . . ?
O1 C72 C73 F4 72.6(4) . . . . ?
O1 C72 C73 F5 -166.6(3) . . . . ?
O1 C72 C73 F6 -48.3(4) . . . . ?
O1 C72 C74 F1 -43.7(4) . . . . ?
O1 C72 C74 F2 73.6(3) . . . . ?
O1 C72 C74 F3 -161.9(3) . . . . ?
O1 C72 C75 F7 -53.1(3) . . . . ?
O1 C72 C75 F8 -171.9(3) . . . . ?
O1 C72 C75 F9 67.0(3) . . . . ?
N1 C4 C5 C6 174.7(2) . . . . ?
N1 C4 C5 C24 -4.6(3) . . . . ?
N1 C4 C9 C8 -173.8(2) . . . . ?
N1 C4 C9 C11 9.4(3) . . . . ?
N2 C2 C3 N1 0.1(3) . . . . ?
N2 C39 C40 C41 179.1(2) . . . . ?
N2 C39 C40 C59 0.0(3) . . . . ?
N2 C39 C44 C43 -178.4(2) . . . . ?
N2 C39 C44 C46 0.4(3) . . . . ?
C1 N1 C3 C2 0.2(3) . . . . ?
C1 N1 C4 C5 -82.8(3) . . . . ?
C1 N1 C4 C9 93.7(3) . . . . ?
C1 N2 C2 C3 -0.4(3) . . . . ?
C1 N2 C39 C40 -91.9(3) . . . . ?
C1 N2 C39 C44 86.6(3) . . . . ?
C2 N2 C1 Cu1 -176.24(17) . . . . ?
C2 N2 C1 N1 0.5(2) . . . . ?
C2 N2 C39 C40 89.1(3) . . . . ?
C2 N2 C39 C44 -92.4(3) . . . . ?
C3 N1 C1 Cu1 176.42(16) . . . . ?
C3 N1 C1 N2 -0.5(2) . . . . ?
C3 N1 C4 C5 104.3(3) . . . . ?
C3 N1 C4 C9 -79.2(3) . . . . ?
C4 N1 C1 Cu1 2.5(3) . . . . ?
C4 N1 C1 N2 -174.39(19) . . . . ?
C4 N1 C3 C2 173.7(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C4 C5 C24 C25 -64.7(3) . . . . ?
C4 C5 C24 C31 167.9(2) . . . . ?
C4 C9 C11 C12 -147.2(3) . . . . ?
C4 C9 C11 C18 84.4(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
C5 C4 C9 C11 -174.3(2) . . . . ?
C5 C6 C7 C8 2.5(4) . . . . ?
C5 C6 C7 C10 -177.4(3) . . . . ?
C5 C24 C25 C26 157.9(2) . . . . ?
C5 C24 C25 C30 -22.1(3) . . . . ?
C5 C24 C31 C32 84.7(3) . . . . ?
C5 C24 C31 C38 -95.1(3) . . . . ?
C6 C5 C24 C25 116.1(3) . . . . ?
C6 C5 C24 C31 -11.3(3) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C11 175.8(3) . . . . ?
C8 C9 C11 C12 36.1(4) . . . . ?
C8 C9 C11 C18 -92.3(3) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
C9 C4 C5 C24 179.1(2) . . . . ?
C9 C11 C12 C13 92.5(3) . . . . ?
C9 C11 C12 C17 -90.4(3) . . . . ?
C9 C11 C18 C19 -149.2(3) . . . . ?
C9 C11 C18 C23 29.9(4) . . . . ?
C10 C7 C8 C9 178.4(3) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C11 C18 C19 C20 179.0(3) . . . . ?
C11 C18 C23 C22 -179.1(4) . . . . ?
C12 C11 C18 C19 81.6(3) . . . . ?
C12 C11 C18 C23 -99.4(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C12 1.7(5) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C18 C11 C12 C13 -139.9(3) . . . . ?
C18 C11 C12 C17 37.1(4) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C18 C23 C22 0.0(6) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C18 0.0(7) . . . . ?
C23 C18 C19 C20 0.0(5) . . . . ?
C24 C5 C6 C7 178.3(2) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
C24 C25 C30 C29 -179.9(2) . . . . ?
C24 C31 C32 C33 -178.7(2) . . . . ?
C24 C31 C38 C37 178.0(2) . . . . ?
C25 C24 C31 C32 -43.8(3) . . . . ?
C25 C24 C31 C38 136.5(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C31 C24 C25 C26 -73.6(3) . . . . ?
C31 C24 C25 C30 106.3(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C38 C37 -1.8(4) . . . . ?
C32 C33 C34 C37 -1.3(4) . . . . ?
C33 C34 C37 C38 0.6(4) . . . . ?
C34 C37 C38 C31 1.0(4) . . . . ?
C38 C31 C32 C33 1.1(4) . . . . ?
C39 N2 C1 Cu1 4.7(3) . . . . ?
C39 N2 C1 N1 -178.5(2) . . . . ?
C39 N2 C2 C3 178.7(2) . . . . ?
C39 C40 C41 C42 -1.1(3) . . . . ?
C39 C40 C59 C60 134.5(2) . . . . ?
C39 C40 C59 C66 -94.4(3) . . . . ?
C39 C44 C46 C47 120.0(2) . . . . ?
C39 C44 C46 C53 -109.9(2) . . . . ?
C40 C39 C44 C43 0.1(3) . . . . ?
C40 C39 C44 C46 178.9(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C40 C41 C42 C45 -177.4(2) . . . . ?
C40 C59 C60 C61 -72.3(3) . . . . ?
C40 C59 C60 C65 104.1(3) . . . . ?
C40 C59 C66 C67 -3.7(4) . . . . ?
C40 C59 C66 C71 172.4(2) . . . . ?
C41 C40 C59 C60 -44.6(3) . . . . ?
C41 C40 C59 C66 86.5(3) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C39 -0.5(4) . . . . ?
C42 C43 C44 C46 -179.3(2) . . . . ?
C43 C44 C46 C47 -61.2(3) . . . . ?
C43 C44 C46 C53 68.8(3) . . . . ?
C44 C39 C40 C41 0.7(3) . . . . ?
C44 C39 C40 C59 -178.4(2) . . . . ?
C44 C46 C47 C48 83.5(3) . . . . ?
C44 C46 C47 C52 -92.4(3) . . . . ?
C44 C46 C53 C54 23.4(3) . . . . ?
C44 C46 C53 C58 -162.9(2) . . . . ?
C45 C42 C43 C44 178.2(2) . . . . ?
C46 C47 C48 C49 -172.8(3) . . . . ?
C46 C47 C52 C51 174.2(2) . . . . ?
C46 C53 C54 C55 172.4(2) . . . . ?
C46 C53 C58 C57 -173.6(3) . . . . ?
C47 C46 C53 C54 150.1(2) . . . . ?
C47 C46 C53 C58 -36.3(3) . . . . ?
C47 C48 C49 C50 -1.9(5) . . . . ?
C48 C47 C52 C51 -1.8(4) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
C50 C51 C52 C47 -0.7(5) . . . . ?
C52 C47 C48 C49 3.1(4) . . . . ?
C53 C46 C47 C48 -45.1(3) . . . . ?
C53 C46 C47 C52 139.0(2) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C54 C53 C58 C57 0.2(4) . . . . ?
C54 C55 C56 C57 0.2(5) . . . . ?
C55 C56 C57 C58 -1.4(5) . . . . ?
C56 C57 C58 C53 1.1(5) . . . . ?
C58 C53 C54 C55 -1.4(4) . . . . ?
C59 C40 C41 C42 178.1(2) . . . . ?
C59 C60 C61 C62 178.2(3) . . . . ?
C59 C60 C65 C64 -177.1(3) . . . . ?
C59 C66 C67 C68 176.6(3) . . . . ?
C59 C66 C71 C70 -176.6(3) . . . . ?
C60 C59 C66 C67 125.1(3) . . . . ?
C60 C59 C66 C71 -58.8(3) . . . . ?
C60 C61 C62 C63 -0.9(5) . . . . ?
C61 C60 C65 C64 -0.7(5) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
C63 C64 C65 C60 -0.8(5) . . . . ?
C65 C60 C61 C62 1.5(5) . . . . ?
C66 C59 C60 C61 157.3(3) . . . . ?
C66 C59 C60 C65 -26.3(4) . . . . ?
C66 C67 C68 C69 -0.7(5) . . . . ?
C67 C66 C71 C70 -0.3(4) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C71 -0.5(5) . . . . ?
C69 C70 C71 C66 0.3(5) . . . . ?
C71 C66 C67 C68 0.5(4) . . . . ?
C73 C72 C74 F1 75.4(3) . . . . ?
C73 C72 C74 F2 -167.2(3) . . . . ?
C73 C72 C74 F3 -42.7(4) . . . . ?
C73 C72 C75 F7 -170.8(3) . . . . ?
C73 C72 C75 F8 70.3(4) . . . . ?
C73 C72 C75 F9 -50.7(3) . . . . ?
C74 C72 C73 F4 -49.3(3) . . . . ?
C74 C72 C73 F5 71.6(4) . . . . ?
C74 C72 C73 F6 -170.2(3) . . . . ?
C74 C72 C75 F7 71.6(3) . . . . ?
C74 C72 C75 F8 -47.2(4) . . . . ?
C74 C72 C75 F9 -168.3(3) . . . . ?
C75 C72 C73 F4 -167.9(3) . . . . ?
C75 C72 C73 F5 -47.1(4) . . . . ?
C75 C72 C73 F6 71.1(4) . . . . ?
C75 C72 C74 F1 -167.5(3) . . . . ?
C75 C72 C74 F2 -50.2(3) . . . . ?
C75 C72 C74 F3 74.3(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;

####################################################################### 
# 
# 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_tr_ome_dcm_hex
_database_code_depnum_ccdc_archive 'CCDC 2392995'
loop_
_audit_author_name
_audit_author_address
'Tommaso Ruggiero'
;Ghent University
Belgium
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H40 Cu F9 N2 O3, 0.5[C6H14]'
_chemical_formula_sum            'C36 H47 Cu F9 N2 O3'
_chemical_formula_weight         790.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.4331(4)
_cell_length_b                   19.1734(3)
_cell_length_c                   21.8553(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.525(2)
_cell_angle_gamma                90
_cell_volume                     7789.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    24661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6210
_cell_measurement_theta_min      3.1660
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 0 8 0.0410
13 0 -8 0.0410
0 -12 4 0.1218
0 12 -4 0.1218
-2 11 6 0.1328
2 -11 -6 0.1328
0 6 11 0.0856
0 -6 -11 0.0856
-4 -3 14 0.0674
4 3 -14 0.0674
-12 1 -1 0.0538
12 -1 1 0.0538

_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method synthesis
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.822
_diffrn_reflns_theta_min         3.202
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_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 -13.00   1.00    4.13    --  -41.55 -57.00-150.00  101
  2  ω    -70.00  32.00   1.00    4.13    --  -41.55  57.00   0.00  102
  3  ω    -87.00  -6.00   1.00    4.13    --  -41.55 125.00-180.00   81
  4  ω     30.00 134.00   1.00   11.53    --  106.01 -30.00-150.00  104
  5  ω     23.00 107.00   1.00   11.53    --  106.01 -94.00 120.00   84
  6  ω     80.00 178.00   1.00   11.53    --  106.01  45.00-120.00   98
  7  ω     23.00 107.00   1.00   11.53    --  106.01 -94.00   0.00   84
  8  ω    103.00 178.00   1.00   11.53    --  106.01  77.00 -30.00   75
  9  ω     97.00 177.00   1.00   11.53    --  106.01 125.00 -30.00   80
 10  ω     23.00 107.00   1.00   11.53    --  106.01 -94.00  60.00   84
 11  ω    -70.00  32.00   1.00    4.13    --  -41.55  57.00 120.00  102
 12  ω   -114.00 -13.00   1.00    4.13    --  -41.55 -57.00 -30.00  101
 13  ω   -114.00 -13.00   1.00    4.13    --  -41.55 -57.00  90.00  101
 14  ω     78.00 178.00   1.00   11.53    --  106.01  30.00-180.00  100
 15  ω     77.00 178.00   1.00   11.53    --  106.01  61.00 -60.00  101
 16  ω     23.00 105.00   1.00   11.53    --  106.01 -94.00 -90.00   82
 17  ω     78.00 178.00   1.00   11.53    --  106.01  30.00  60.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12368
_reflns_number_total             15547
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         15547
_refine_ls_number_restraints     284
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.021
_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)+(0.0699P)²+7.7510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1388
_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. Restrained distances
 F8-C33 = F9-C33 = F7-C33 = F8A-C33A = F9A-C33A = F7A-C33A
 1.33 with sigma of 0.01
 F4-C32 = F5-C32 = F6-C32 = F4A-C32A = F5A-C32A = F6A-C32A
 1.33 with sigma of 0.01
 F1-C31 = F2-C31 = F3-C31 = F1A-C31A = F2A-C31A = F3A-C31A
 1.33 with sigma of 0.01
 C30-C31 = C30-C32 = C30-C33
 1.55 with sigma of 0.01
 C30A-C31A = C30A-C32A = C30A-C33A
 1.55 with sigma of 0.01
 F1-F2 = F1-F3 = F2-F3 = F4-F5 = F4-F6 = F5-F6 = F7-F8 = F7-F9 = F8-F9
 2.15 with sigma of 0.02
 F1A-F2A = F1A-F3A = F2A-F3A = F4A-F5A = F4A-F6A = F5A-F6A = F7A-F8A = F7A-F9A
 = F8A-F9A
 2.15 with sigma of 0.02
 C30-F1 = C30-F2 = C30-F3 = C30-F4 = C30-F5 = C30-F6 = C30-F7 = C30-F8 = C30-F9
 2.39 with sigma of 0.02
 C30A-F1A = C30A-F2A = C30A-F3A = C30A-F4A = C30A-F5A = C30A-F6A = C30A-F7A =
 C30A-F8A = C30A-F9A
 2.39 with sigma of 0.02
 C31-C32 = C32-C33 = C33-C31 = C31A-C32A = C32A-C33A = C33A-C31A
 2.53 with sigma of 0.02
 O1-C31 = O1-C32 = O1-C33 = O1A-C31A = O1A-C32A = O1A-C33A
 2.38 with sigma of 0.04
 O1A-C30A \\sim O1-C30
 with sigma of 0.02
 Cu1-O1 \\sim Cu1-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(F1) = Uanis(F1A)
Uanis(F2) = Uanis(F2A)
Uanis(F3) = Uanis(F3A)
Uanis(F4) = Uanis(F4A)
Uanis(F5) = Uanis(F5A)
Uanis(F6) = Uanis(F6A)
Uanis(F7) = Uanis(F7A)
Uanis(F8) = Uanis(F8A)
Uanis(F9) = Uanis(F9A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C30) = Uanis(C30A)
Uanis(O1) = Uanis(O1A)
4. Rigid body (RIGU) restrains
 F1, F2, F3, F4, F5, F6, F7, F8, F9, C30, C31, C32, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1A, F2A, F3A, F4A, F5A, F6A, F7A, F8A, F9A, C30A, C31A, C32A, C33A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(O1A)=Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(C33A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C30)=Sof(C31)=Sof(C32)=Sof(C33)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C23(H23), C26(H26), C43(H43), C46(H46), C56(H56), C59(H59)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C19(H19), C21(H21), C35(H35), C36(H36),
 C39(H39), C41(H41), C52(H52), C54(H54)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,
 H61B,H61C), C62(H62A,H62B,H62C)
;
_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 0.73705(2) 0.64465(2) 0.78758(2) 0.02653(10) Uani 1 1 d D . . . .
O2 O 0.56915(10) 0.89164(9) 0.83146(10) 0.0296(4) Uani 1 1 d . . . . .
O3 O 0.93168(11) 0.36795(10) 0.81910(11) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.77551(10) 0.68245(10) 0.92503(9) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.83432(11) 0.59199(10) 0.92026(10) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.78474(12) 0.63839(12) 0.88072(11) 0.0191(4) Uani 1 1 d . . . . .
C2 C 0.85521(14) 0.60715(14) 0.98784(12) 0.0262(5) Uani 1 1 d . . . . .
H2 H 0.889108 0.582089 1.024973 0.042(9) Uiso 1 1 calc R . . . .
C3 C 0.81817(13) 0.66426(13) 0.99066(12) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.820904 0.687429 1.030074 0.027(7) Uiso 1 1 calc R . . . .
C4 C 0.72381(12) 0.73868(12) 0.90338(11) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.65150(12) 0.72315(12) 0.88753(11) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.60206(13) 0.77649(12) 0.86273(12) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.552475 0.767038 0.849972 0.017(6) Uiso 1 1 calc R . . . .
C7 C 0.62354(14) 0.84372(13) 0.85610(12) 0.0237(5) Uani 1 1 d . . . . .
C8 C 0.69590(14) 0.85839(12) 0.87299(12) 0.0241(5) Uani 1 1 d . . . . .
H8 H 0.710324 0.904570 0.868703 0.023(7) Uiso 1 1 calc R . . . .
C9 C 0.74720(13) 0.80513(12) 0.89624(12) 0.0215(5) Uani 1 1 d . . . . .
C10 C 0.82526(14) 0.82014(13) 0.91078(13) 0.0261(5) Uani 1 1 d . . . . .
H10 H 0.852907 0.775935 0.927532 0.023(7) Uiso 1 1 calc R . . . .
C11 C 0.83226(17) 0.84066(17) 0.84590(16) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.805610 0.883936 0.828142 0.048(10) Uiso 1 1 calc R . . . .
H11B H 0.812539 0.803395 0.812542 0.039(9) Uiso 1 1 calc R . . . .
H11C H 0.883117 0.847736 0.855577 0.046(10) Uiso 1 1 calc R . . . .
C12 C 0.85783(16) 0.87500(16) 0.96576(15) 0.0370(6) Uani 1 1 d . . . . .
H12A H 0.909386 0.879474 0.977254 0.056(11) Uiso 1 1 calc R . . . .
H12B H 0.850910 0.860792 1.005739 0.040(9) Uiso 1 1 calc R . . . .
H12C H 0.834119 0.919949 0.949580 0.055(11) Uiso 1 1 calc R . . . .
C13 C 0.62638(13) 0.65037(12) 0.89545(12) 0.0231(5) Uani 1 1 d . . . . .
H13 H 0.669881 0.620220 0.917348 0.020(7) Uiso 1 1 calc R . . . .
C14 C 0.57962(15) 0.61889(14) 0.82633(14) 0.0304(6) Uani 1 1 d . . . . .
H14A H 0.564839 0.571657 0.832244 0.038(9) Uiso 1 1 calc R . . . .
H14B H 0.607344 0.616958 0.798988 0.041(9) Uiso 1 1 calc R . . . .
H14C H 0.536856 0.647967 0.803681 0.024(7) Uiso 1 1 calc R . . . .
C15 C 0.58542(14) 0.65088(13) 0.94045(13) 0.0268(5) Uani 1 1 d . . . . .
H15A H 0.542553 0.680300 0.919984 0.038(9) Uiso 1 1 calc R . . . .
H15B H 0.616606 0.669446 0.984828 0.040(9) Uiso 1 1 calc R . . . .
H15C H 0.570932 0.603204 0.945300 0.029(7) Uiso 1 1 calc R . . . .
C16 C 0.58752(16) 0.96044(14) 0.82173(15) 0.0332(6) Uani 1 1 d . . . . .
H16A H 0.612826 0.959801 0.792220 0.034(8) Uiso 1 1 calc R . . . .
H16B H 0.618819 0.980800 0.865231 0.046(10) Uiso 1 1 calc R . . . .
H16C H 0.543669 0.988492 0.800991 0.044(9) Uiso 1 1 calc R . . . .
C17 C 0.85883(13) 0.53294(12) 0.89437(12) 0.0233(5) Uani 1 1 d . . . . .
C18 C 0.81721(14) 0.47221(13) 0.87802(12) 0.0249(5) Uani 1 1 d . . . . .
C19 C 0.84145(14) 0.41562(13) 0.85271(13) 0.0267(5) Uani 1 1 d . . . . .
H19 H 0.814373 0.373611 0.841409 0.025(7) Uiso 1 1 calc R . . . .
C20 C 0.90484(15) 0.42049(13) 0.84403(14) 0.0287(5) Uani 1 1 d . . . . .
C21 C 0.94518(15) 0.48181(14) 0.86097(15) 0.0308(6) Uani 1 1 d . . . . .
H21 H 0.988683 0.484299 0.855149 0.036(8) Uiso 1 1 calc R . . . .
C22 C 0.92311(14) 0.53924(13) 0.88613(13) 0.0271(5) Uani 1 1 d . . . . .
C23 C 0.96737(15) 0.60577(14) 0.90377(15) 0.0320(6) Uani 1 1 d . U . . .
H23 H 0.941831 0.640727 0.919957 0.038 Uiso 1 1 calc R U . . .
C24 C 1.0411(2) 0.5945(2) 0.9589(2) 0.0634(11) Uani 1 1 d . U . . .
H24A H 1.036701 0.573870 0.998014 0.095 Uiso 1 1 calc R U . . .
H24B H 1.066171 0.639319 0.971547 0.095 Uiso 1 1 calc R U . . .
H24C H 1.068398 0.562956 0.942911 0.095 Uiso 1 1 calc R U . . .
C25 C 0.9751(3) 0.6362(3) 0.8433(2) 0.096(2) Uani 1 1 d . U . . .
H25A H 1.002691 0.604000 0.828317 0.144 Uiso 1 1 calc R U . . .
H25B H 1.000307 0.680990 0.855601 0.144 Uiso 1 1 calc R U . . .
H25C H 0.927311 0.643306 0.806930 0.144 Uiso 1 1 calc R U . . .
C26 C 0.74746(14) 0.46528(13) 0.88661(14) 0.0279(5) Uani 1 1 d . . . . .
H26 H 0.738253 0.510670 0.904162 0.028(7) Uiso 1 1 calc R . . . .
C27 C 0.68400(16) 0.45080(18) 0.81951(16) 0.0420(7) Uani 1 1 d . . . . .
H27A H 0.690110 0.404971 0.802715 0.050(10) Uiso 1 1 calc R . . . .
H27B H 0.681916 0.486805 0.786924 0.056(11) Uiso 1 1 calc R . . . .
H27C H 0.639231 0.451325 0.825808 0.037(8) Uiso 1 1 calc R . . . .
C28 C 0.75342(17) 0.40842(16) 0.93814(15) 0.0373(6) Uani 1 1 d . . . . .
H28A H 0.708274 0.405895 0.943662 0.050(10) Uiso 1 1 calc R . . . .
H28B H 0.792974 0.419740 0.981418 0.042(9) Uiso 1 1 calc R . . . .
H28C H 0.762818 0.363344 0.922217 0.038(9) Uiso 1 1 calc R . . . .
C29 C 0.89426(17) 0.30214(14) 0.80561(16) 0.0352(6) Uani 1 1 d . . . . .
H29A H 0.845506 0.308415 0.770540 0.033(8) Uiso 1 1 calc R . . . .
H29B H 0.891604 0.284962 0.846748 0.050(10) Uiso 1 1 calc R . . . .
H29C H 0.920218 0.268290 0.790358 0.044(9) Uiso 1 1 calc R . . . .
F1 F 0.5728(4) 0.6366(4) 0.5818(7) 0.0633(19) Uani 0.605(2) 1 d D . P A 1
F2 F 0.6322(2) 0.72460(17) 0.56509(16) 0.0558(7) Uani 0.605(2) 1 d D . P A 1
F3 F 0.6418(10) 0.6254(7) 0.5260(6) 0.0703(11) Uani 0.605(2) 1 d D . P A 1
F4 F 0.8258(2) 0.6556(3) 0.6954(2) 0.0753(11) Uani 0.605(2) 1 d D . P A 1
F5 F 0.7714(7) 0.6834(9) 0.5912(5) 0.0653(8) Uani 0.605(2) 1 d D . P A 1
F6 F 0.7590(3) 0.74843(18) 0.6641(2) 0.0648(9) Uani 0.605(2) 1 d D . P A 1
F7 F 0.6538(3) 0.52439(18) 0.6268(2) 0.0729(11) Uani 0.605(2) 1 d D . P A 1
F8 F 0.7600(2) 0.53963(18) 0.70888(15) 0.0477(10) Uani 0.605(2) 1 d D . P A 1
F9 F 0.7482(3) 0.5441(4) 0.6069(3) 0.0619(12) Uani 0.605(2) 1 d D . P A 1
O1 O 0.6818(8) 0.6580(12) 0.6972(4) 0.0383(19) Uani 0.605(2) 1 d D . P A 1
C30 C 0.6992(3) 0.6403(3) 0.6468(4) 0.0279(7) Uani 0.605(2) 1 d D . P A 1
C31 C 0.6345(3) 0.6559(3) 0.5780(2) 0.0494(12) Uani 0.605(2) 1 d D . P A 1
C32 C 0.7645(3) 0.6816(3) 0.6490(3) 0.0513(15) Uani 0.605(2) 1 d D . P A 1
C33 C 0.7161(3) 0.5611(3) 0.6474(2) 0.0423(12) Uani 0.605(2) 1 d D . P A 1
F1A F 0.5788(7) 0.6539(7) 0.5747(11) 0.0633(19) Uani 0.395(2) 1 d D . P A 2
F2A F 0.6158(3) 0.5487(3) 0.5843(2) 0.0558(7) Uani 0.395(2) 1 d D . P A 2
F3A F 0.6466(15) 0.6205(11) 0.5255(9) 0.0703(11) Uani 0.395(2) 1 d D . P A 2
F4A F 0.7838(4) 0.7278(5) 0.6863(3) 0.0753(11) Uani 0.395(2) 1 d D . P A 2
F5A F 0.7729(11) 0.6867(13) 0.5917(8) 0.0653(8) Uani 0.395(2) 1 d D . P A 2
F6A F 0.6824(4) 0.7444(3) 0.5913(3) 0.0648(9) Uani 0.395(2) 1 d D . P A 2
F7A F 0.7405(6) 0.5213(3) 0.6940(4) 0.0729(11) Uani 0.395(2) 1 d D . P A 2
F8A F 0.7654(5) 0.5459(4) 0.6118(3) 0.0477(10) Uani 0.395(2) 1 d D . P A 2
F9A F 0.8232(3) 0.5961(3) 0.7048(2) 0.0619(12) Uani 0.395(2) 1 d D . P A 2
O1A O 0.6842(13) 0.648(2) 0.6958(6) 0.0383(19) Uani 0.395(2) 1 d D . P A 2
C30A C 0.7028(4) 0.6343(4) 0.6453(5) 0.0279(7) Uani 0.395(2) 1 d D . P A 2
C31A C 0.6347(4) 0.6134(4) 0.5812(4) 0.0494(12) Uani 0.395(2) 1 d D . P A 2
C32A C 0.7358(5) 0.6999(4) 0.6278(4) 0.0513(15) Uani 0.395(2) 1 d D . P A 2
C33A C 0.7586(4) 0.5745(4) 0.6639(3) 0.0423(12) Uani 0.395(2) 1 d D . P A 2
Cu2 Cu 0.73418(2) 0.52419(2) 0.27915(2) 0.02066(9) Uani 1 1 d . . . . .
F10 F 0.70034(10) 0.53045(9) 0.02726(8) 0.0406(4) Uani 1 1 d . . . . .
F11 F 0.62330(10) 0.50384(10) 0.06688(8) 0.0441(4) Uani 1 1 d . . . . .
F12 F 0.70491(11) 0.43094(8) 0.07459(8) 0.0432(4) Uani 1 1 d . . . . .
F13 F 0.83728(12) 0.51455(13) 0.11177(11) 0.0631(6) Uani 1 1 d . . . . .
F14 F 0.83303(13) 0.44255(12) 0.18488(12) 0.0671(6) Uani 1 1 d . . . . .
F15 F 0.86665(12) 0.54764(13) 0.21312(10) 0.0653(6) Uani 1 1 d . . . . .
F16 F 0.76609(13) 0.63714(9) 0.20701(9) 0.0563(6) Uani 1 1 d . . . . .
F17 F 0.76414(11) 0.63889(9) 0.10837(9) 0.0430(4) Uani 1 1 d . . . . .
F18 F 0.66601(12) 0.62905(9) 0.12009(11) 0.0509(5) Uani 1 1 d . . . . .
O4 O 0.71980(12) 0.50044(10) 0.19337(9) 0.0357(5) Uani 1 1 d . . . . .
O5 O 0.91143(9) 0.80479(8) 0.32803(9) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.54297(9) 0.26936(9) 0.30528(9) 0.0291(4) Uani 1 1 d . . . . .
N3 N 0.72692(11) 0.49546(10) 0.40591(9) 0.0196(4) Uani 1 1 d . . . . .
N4 N 0.78703(11) 0.58805(10) 0.41143(10) 0.0198(4) Uani 1 1 d . . . . .
C34 C 0.74830(12) 0.53769(11) 0.36792(11) 0.0183(4) Uani 1 1 d . . . . .
C35 C 0.75177(14) 0.51891(13) 0.47155(12) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.743925 0.497774 0.507249 0.030(8) Uiso 1 1 calc R . . . .
C36 C 0.78928(14) 0.57764(13) 0.47487(12) 0.0251(5) Uani 1 1 d . . . . .
H36 H 0.812705 0.606299 0.513289 0.029(8) Uiso 1 1 calc R . . . .
C37 C 0.81880(13) 0.64639(11) 0.39182(11) 0.0191(4) Uani 1 1 d . . . . .
C38 C 0.88914(13) 0.63966(12) 0.39708(12) 0.0215(5) Uani 1 1 d . . . . .
C39 C 0.91688(13) 0.69450(13) 0.37437(12) 0.0235(5) Uani 1 1 d . . . . .
H39 H 0.963882 0.690693 0.375867 0.027(7) Uiso 1 1 calc R . . . .
C40 C 0.87741(13) 0.75539(12) 0.34927(12) 0.0213(5) Uani 1 1 d . . . . .
C41 C 0.80905(13) 0.76211(12) 0.34727(12) 0.0218(5) Uani 1 1 d . . . . .
H41 H 0.783100 0.804359 0.331844 0.028(7) Uiso 1 1 calc R . . . .
C42 C 0.77803(13) 0.70696(12) 0.36785(12) 0.0217(5) Uani 1 1 d . . . . .
C43 C 0.70285(14) 0.71467(13) 0.36480(14) 0.0295(6) Uani 1 1 d . . . . .
H43 H 0.688581 0.668514 0.376755 0.042(9) Uiso 1 1 calc R . . . .
C44 C 0.64841(17) 0.7333(2) 0.29428(18) 0.0534(9) Uani 1 1 d . . . . .
H44A H 0.600188 0.735463 0.293579 0.050(10) Uiso 1 1 calc R . . . .
H44B H 0.649307 0.697618 0.262502 0.065(13) Uiso 1 1 calc R . . . .
H44C H 0.660679 0.778702 0.281341 0.070(13) Uiso 1 1 calc R . . . .
C45 C 0.70207(19) 0.76786(18) 0.41670(19) 0.0479(8) Uani 1 1 d . . . . .
H45A H 0.713845 0.814166 0.405135 0.048(10) Uiso 1 1 calc R . . . .
H45B H 0.737710 0.754520 0.461425 0.058(11) Uiso 1 1 calc R . . . .
H45C H 0.654149 0.768960 0.416765 0.056(11) Uiso 1 1 calc R . . . .
C46 C 0.93401(14) 0.57481(13) 0.42614(13) 0.0258(5) Uani 1 1 d . . . . .
H46 H 0.913783 0.550623 0.454992 0.025(7) Uiso 1 1 calc R . . . .
C47 C 0.93041(16) 0.52436(14) 0.37098(15) 0.0335(6) Uani 1 1 d . . . . .
H47A H 0.880253 0.510972 0.344243 0.048(10) Uiso 1 1 calc R . . . .
H47B H 0.958842 0.482664 0.391375 0.028(7) Uiso 1 1 calc R . . . .
H47C H 0.949804 0.546988 0.341844 0.029(8) Uiso 1 1 calc R . . . .
C48 C 1.01272(15) 0.59291(14) 0.47035(14) 0.0326(6) Uani 1 1 d . . . . .
H48A H 1.035401 0.611732 0.442194 0.047(10) Uiso 1 1 calc R . . . .
H48B H 1.038331 0.550755 0.493270 0.047(10) Uiso 1 1 calc R . . . .
H48C H 1.014748 0.627812 0.503851 0.052(10) Uiso 1 1 calc R . . . .
C49 C 0.88143(14) 0.87329(12) 0.31574(13) 0.0256(5) Uani 1 1 d . . . . .
H49A H 0.833620 0.871884 0.278335 0.017(6) Uiso 1 1 calc R . . . .
H49B H 0.912715 0.904379 0.304244 0.039(9) Uiso 1 1 calc R . . . .
H49C H 0.877363 0.890642 0.356193 0.027(7) Uiso 1 1 calc R . . . .
C50 C 0.68066(13) 0.43559(11) 0.38002(11) 0.0185(4) Uani 1 1 d . . . . .
C51 C 0.60637(13) 0.44441(12) 0.36064(11) 0.0213(5) Uani 1 1 d . . . . .
C52 C 0.56305(13) 0.38624(13) 0.33668(12) 0.0235(5) Uani 1 1 d . . . . .
H52 H 0.512703 0.390322 0.323681 0.026(7) Uiso 1 1 calc R . . . .
C53 C 0.59170(13) 0.32201(12) 0.33125(11) 0.0220(5) Uani 1 1 d . . . . .
C54 C 0.66520(13) 0.31463(12) 0.35128(11) 0.0210(5) Uani 1 1 d . . . . .
H54 H 0.684474 0.270473 0.347812 0.014(6) Uiso 1 1 calc R . . . .
C55 C 0.71106(13) 0.37157(12) 0.37651(11) 0.0195(4) Uani 1 1 d . . . . .
C56 C 0.57414(14) 0.51539(13) 0.36281(14) 0.0293(5) Uani 1 1 d . . . . .
H56 H 0.613729 0.545962 0.393665 0.025(7) Uiso 1 1 calc R . . . .
C57 C 0.5444(2) 0.54840(16) 0.29303(17) 0.0479(8) Uani 1 1 d . . . . .
H57A H 0.504435 0.520124 0.262033 0.058(11) Uiso 1 1 calc R . . . .
H57B H 0.582450 0.550679 0.276823 0.102(18) Uiso 1 1 calc R . . . .
H57C H 0.527209 0.595609 0.295390 0.058(11) Uiso 1 1 calc R . . . .
C58 C 0.5167(2) 0.51181(19) 0.3896(2) 0.0619(11) Uani 1 1 d . . . . .
H58A H 0.500145 0.559056 0.392947 0.063(12) Uiso 1 1 calc R . . . .
H58B H 0.536634 0.490035 0.434163 0.072(14) Uiso 1 1 calc R . . . .
H58C H 0.476008 0.484032 0.358916 0.090(17) Uiso 1 1 calc R . . . .
C59 C 0.79172(13) 0.36169(12) 0.39913(12) 0.0225(5) Uani 1 1 d . . . . .
H59 H 0.815785 0.406962 0.418314 0.019(6) Uiso 1 1 calc R . . . .
C60 C 0.81034(14) 0.34300(15) 0.34027(14) 0.0316(6) Uani 1 1 d . . . . .
H60A H 0.787155 0.298814 0.320350 0.038(9) Uiso 1 1 calc R . . . .
H60B H 0.862601 0.338261 0.356421 0.029(8) Uiso 1 1 calc R . . . .
H60C H 0.793190 0.379944 0.306270 0.035(8) Uiso 1 1 calc R . . . .
C61 C 0.82044(14) 0.30681(14) 0.45457(13) 0.0302(6) Uani 1 1 d . . . . .
H61A H 0.808816 0.320483 0.492121 0.043(9) Uiso 1 1 calc R . . . .
H61B H 0.872745 0.303065 0.470332 0.029(8) Uiso 1 1 calc R . . . .
H61C H 0.798203 0.261634 0.436867 0.037(8) Uiso 1 1 calc R . . . .
C62 C 0.56946(14) 0.20262(13) 0.29753(13) 0.0291(5) Uani 1 1 d . . . . .
H62A H 0.596262 0.207105 0.269523 0.037(8) Uiso 1 1 calc R . . . .
H62B H 0.528973 0.170573 0.275950 0.033(8) Uiso 1 1 calc R . . . .
H62C H 0.601348 0.184322 0.341807 0.030(8) Uiso 1 1 calc R . . . .
C63 C 0.74150(16) 0.52812(13) 0.14866(12) 0.0293(6) Uani 1 1 d . . . . .
C64 C 0.69213(16) 0.49864(14) 0.07815(13) 0.0306(6) Uani 1 1 d . . . . .
C65 C 0.73440(18) 0.60935(15) 0.14594(14) 0.0360(6) Uani 1 1 d . . . . .
C66 C 0.82020(18) 0.50813(18) 0.16426(15) 0.0434(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C1 1.860(2) . ?
Cu1 O1 1.842(8) . ?
Cu1 O1A 1.843(12) . ?
O2 C7 1.368(3) . ?
O2 C16 1.411(3) . ?
O3 C20 1.364(3) . ?
O3 C29 1.441(3) . ?
N1 C1 1.356(3) . ?
N1 C3 1.379(3) . ?
N1 C4 1.445(3) . ?
N2 C1 1.356(3) . ?
N2 C2 1.387(3) . ?
N2 C17 1.445(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.381(3) . ?
C5 C13 1.521(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(3) . ?
C7 C8 1.396(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C10 1.519(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.534(4) . ?
C10 C12 1.526(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.537(3) . ?
C13 C15 1.533(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(4) . ?
C17 C22 1.403(4) . ?
C18 C19 1.398(3) . ?
C18 C26 1.519(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 C21 1.395(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 C23 1.518(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.503(4) . ?
C23 C25 1.511(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.527(4) . ?
C26 C28 1.535(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
F1 C31 1.349(7) . ?
F2 C31 1.344(6) . ?
F3 C31 1.339(7) . ?
F4 C32 1.339(6) . ?
F5 C32 1.330(7) . ?
F6 C32 1.339(6) . ?
F7 C33 1.358(6) . ?
F8 C33 1.334(5) . ?
F9 C33 1.341(6) . ?
O1 C30 1.333(8) . ?
C30 C31 1.565(6) . ?
C30 C32 1.533(7) . ?
C30 C33 1.557(6) . ?
F1A C31A 1.341(9) . ?
F2A C31A 1.310(7) . ?
F3A C31A 1.342(9) . ?
F4A C32A 1.358(8) . ?
F5A C32A 1.326(9) . ?
F6A C32A 1.354(8) . ?
F7A C33A 1.346(8) . ?
F8A C33A 1.321(7) . ?
F9A C33A 1.317(7) . ?
O1A C30A 1.335(12) . ?
C30A C31A 1.562(8) . ?
C30A C32A 1.546(8) . ?
C30A C33A 1.548(8) . ?
Cu2 O4 1.8306(17) . ?
Cu2 C34 1.857(2) . ?
F10 C64 1.339(3) . ?
F11 C64 1.327(4) . ?
F12 C64 1.333(3) . ?
F13 C66 1.336(4) . ?
F14 C66 1.325(4) . ?
F15 C66 1.332(4) . ?
F16 C65 1.329(3) . ?
F17 C65 1.334(3) . ?
F18 C65 1.326(4) . ?
O4 C63 1.339(3) . ?
O5 C40 1.365(3) . ?
O5 C49 1.427(3) . ?
O6 C53 1.365(3) . ?
O6 C62 1.427(3) . ?
N3 C34 1.355(3) . ?
N3 C35 1.383(3) . ?
N3 C50 1.445(3) . ?
N4 C34 1.356(3) . ?
N4 C36 1.382(3) . ?
N4 C37 1.445(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.347(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(3) . ?
C37 C42 1.398(3) . ?
C38 C39 1.381(3) . ?
C38 C46 1.519(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.400(3) . ?
C42 C43 1.517(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.522(4) . ?
C43 C45 1.530(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.523(4) . ?
C46 C48 1.533(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.407(3) . ?
C50 C55 1.392(3) . ?
C51 C52 1.384(3) . ?
C51 C56 1.521(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(3) . ?
C53 C54 1.386(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.395(3) . ?
C55 C59 1.523(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.525(4) . ?
C56 C58 1.515(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.528(3) . ?
C59 C61 1.526(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.556(4) . ?
C63 C65 1.563(4) . ?
C63 C66 1.547(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 172.9(4) . . ?
O1A Cu1 C1 175.9(10) . . ?
C7 O2 C16 117.6(2) . . ?
C20 O3 C29 117.5(2) . . ?
C1 N1 C3 111.72(19) . . ?
C1 N1 C4 122.05(18) . . ?
C3 N1 C4 126.16(19) . . ?
C1 N2 C2 111.1(2) . . ?
C1 N2 C17 123.6(2) . . ?
C2 N2 C17 125.3(2) . . ?
N1 C1 Cu1 125.19(17) . . ?
N2 C1 Cu1 130.79(17) . . ?
N2 C1 N1 104.02(19) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.8 . . ?
C2 C3 N1 106.4(2) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N1 118.3(2) . . ?
C9 C4 N1 118.8(2) . . ?
C9 C4 C5 122.8(2) . . ?
C4 C5 C13 122.5(2) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C13 119.9(2) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(2) . . ?
C7 C6 H6 119.4 . . ?
O2 C7 C6 115.1(2) . . ?
O2 C7 C8 124.5(2) . . ?
C6 C7 C8 120.4(2) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C4 C9 C8 117.9(2) . . ?
C4 C9 C10 122.0(2) . . ?
C8 C9 C10 120.1(2) . . ?
C9 C10 H10 107.5 . . ?
C9 C10 C11 110.4(2) . . ?
C9 C10 C12 111.9(2) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 111.9(2) . . ?
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 . . ?
C5 C13 H13 108.1 . . ?
C5 C13 C14 110.5(2) . . ?
C5 C13 C15 111.5(2) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.7(2) . . ?
C18 C17 C22 122.8(2) . . ?
C22 C17 N2 118.5(2) . . ?
C17 C18 C19 118.0(2) . . ?
C17 C18 C26 123.0(2) . . ?
C19 C18 C26 119.0(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
O3 C20 C19 123.9(2) . . ?
O3 C20 C21 115.9(2) . . ?
C19 C20 C21 120.2(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C23 122.0(2) . . ?
C21 C22 C17 117.3(2) . . ?
C21 C22 C23 120.7(2) . . ?
C22 C23 H23 108.0 . . ?
C24 C23 C22 112.1(2) . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 108.8(3) . . ?
C25 C23 C22 111.7(3) . . ?
C25 C23 H23 108.0 . . ?
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 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 . . ?
C18 C26 H26 107.9 . . ?
C18 C26 C27 111.3(2) . . ?
C18 C26 C28 111.1(2) . . ?
C27 C26 H26 107.9 . . ?
C27 C26 C28 110.7(2) . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O1 Cu1 126.6(9) . . ?
O1 C30 C31 109.7(6) . . ?
O1 C30 C32 111.7(11) . . ?
O1 C30 C33 112.0(10) . . ?
C32 C30 C31 108.0(5) . . ?
C32 C30 C33 108.4(5) . . ?
C33 C30 C31 106.8(4) . . ?
F1 C31 C30 109.1(6) . . ?
F2 C31 F1 109.2(5) . . ?
F2 C31 C30 109.3(4) . . ?
F3 C31 F1 111.6(8) . . ?
F3 C31 F2 104.9(7) . . ?
F3 C31 C30 112.6(8) . . ?
F4 C32 C30 111.1(5) . . ?
F5 C32 F4 107.1(7) . . ?
F5 C32 F6 105.1(8) . . ?
F5 C32 C30 114.7(8) . . ?
F6 C32 F4 108.6(5) . . ?
F6 C32 C30 109.9(5) . . ?
F7 C33 C30 109.2(4) . . ?
F8 C33 F7 108.7(4) . . ?
F8 C33 F9 106.4(4) . . ?
F8 C33 C30 111.3(4) . . ?
F9 C33 F7 107.6(5) . . ?
F9 C33 C30 113.6(5) . . ?
C30A O1A Cu1 130.9(14) . . ?
O1A C30A C31A 109.8(12) . . ?
O1A C30A C32A 110.2(18) . . ?
O1A C30A C33A 111.1(13) . . ?
C32A C30A C31A 107.8(7) . . ?
C32A C30A C33A 108.6(7) . . ?
C33A C30A C31A 109.2(6) . . ?
F1A C31A F3A 108.2(12) . . ?
F1A C31A C30A 110.4(10) . . ?
F2A C31A F1A 107.3(8) . . ?
F2A C31A F3A 108.2(10) . . ?
F2A C31A C30A 111.7(6) . . ?
F3A C31A C30A 111.0(11) . . ?
F4A C32A C30A 107.9(7) . . ?
F5A C32A F4A 105.5(11) . . ?
F5A C32A F6A 106.7(10) . . ?
F5A C32A C30A 114.0(12) . . ?
F6A C32A F4A 113.4(7) . . ?
F6A C32A C30A 109.4(6) . . ?
F7A C33A C30A 111.6(7) . . ?
F8A C33A F7A 104.8(7) . . ?
F8A C33A C30A 114.2(7) . . ?
F9A C33A F7A 108.0(7) . . ?
F9A C33A F8A 106.3(7) . . ?
F9A C33A C30A 111.5(6) . . ?
O4 Cu2 C34 173.58(9) . . ?
C63 O4 Cu2 133.45(16) . . ?
C40 O5 C49 117.59(19) . . ?
C53 O6 C62 117.73(19) . . ?
C34 N3 C35 111.62(19) . . ?
C34 N3 C50 124.02(18) . . ?
C35 N3 C50 124.28(19) . . ?
C34 N4 C36 111.55(19) . . ?
C34 N4 C37 123.13(19) . . ?
C36 N4 C37 125.27(19) . . ?
N3 C34 Cu2 127.37(16) . . ?
N3 C34 N4 103.79(18) . . ?
N4 C34 Cu2 128.63(17) . . ?
N3 C35 H35 126.8 . . ?
C36 C35 N3 106.5(2) . . ?
C36 C35 H35 126.8 . . ?
N4 C36 H36 126.7 . . ?
C35 C36 N4 106.6(2) . . ?
C35 C36 H36 126.7 . . ?
C38 C37 N4 118.5(2) . . ?
C42 C37 N4 118.9(2) . . ?
C42 C37 C38 122.6(2) . . ?
C37 C38 C46 122.1(2) . . ?
C39 C38 C37 117.5(2) . . ?
C39 C38 C46 120.5(2) . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(2) . . ?
C40 C39 H39 119.3 . . ?
O5 C40 C39 114.9(2) . . ?
O5 C40 C41 125.0(2) . . ?
C41 C40 C39 120.1(2) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 118.0(2) . . ?
C37 C42 C43 122.2(2) . . ?
C41 C42 C43 119.8(2) . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 111.6(2) . . ?
C42 C43 C45 110.8(2) . . ?
C44 C43 H43 107.6 . . ?
C44 C43 C45 111.5(3) . . ?
C45 C43 H43 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 107.9 . . ?
C38 C46 C47 111.5(2) . . ?
C38 C46 C48 111.8(2) . . ?
C47 C46 H46 107.9 . . ?
C47 C46 C48 109.6(2) . . ?
C48 C46 H46 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N3 118.1(2) . . ?
C55 C50 N3 119.2(2) . . ?
C55 C50 C51 122.7(2) . . ?
C50 C51 C56 121.7(2) . . ?
C52 C51 C50 117.2(2) . . ?
C52 C51 C56 121.0(2) . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
O6 C53 C52 115.5(2) . . ?
O6 C53 C54 124.3(2) . . ?
C54 C53 C52 120.2(2) . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 118.0(2) . . ?
C50 C55 C59 122.6(2) . . ?
C54 C55 C59 119.3(2) . . ?
C51 C56 H56 107.8 . . ?
C51 C56 C57 109.8(2) . . ?
C57 C56 H56 107.8 . . ?
C58 C56 C51 112.7(2) . . ?
C58 C56 H56 107.8 . . ?
C58 C56 C57 110.7(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.8 . . ?
C55 C59 C60 111.7(2) . . ?
C55 C59 C61 110.6(2) . . ?
C60 C59 H59 107.8 . . ?
C61 C59 H59 107.8 . . ?
C61 C59 C60 111.0(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O6 C62 H62A 109.5 . . ?
O6 C62 H62B 109.5 . . ?
O6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O4 C63 C64 107.7(2) . . ?
O4 C63 C65 111.7(2) . . ?
O4 C63 C66 111.7(2) . . ?
C64 C63 C65 108.2(2) . . ?
C66 C63 C64 108.4(2) . . ?
C66 C63 C65 109.1(2) . . ?
F10 C64 C63 113.8(2) . . ?
F11 C64 F10 107.5(2) . . ?
F11 C64 F12 106.3(2) . . ?
F11 C64 C63 111.0(2) . . ?
F12 C64 F10 107.5(2) . . ?
F12 C64 C63 110.5(2) . . ?
F16 C65 F17 106.9(2) . . ?
F16 C65 C63 111.3(2) . . ?
F17 C65 C63 112.8(2) . . ?
F18 C65 F16 107.5(3) . . ?
F18 C65 F17 106.6(2) . . ?
F18 C65 C63 111.4(2) . . ?
F13 C66 C63 113.9(2) . . ?
F14 C66 F13 107.1(3) . . ?
F14 C66 F15 107.0(3) . . ?
F14 C66 C63 110.6(3) . . ?
F15 C66 F13 106.4(3) . . ?
F15 C66 C63 111.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C30 C31 175.7(14) . . . . ?
Cu1 O1 C30 C32 -65(2) . . . . ?
Cu1 O1 C30 C33 57(2) . . . . ?
Cu1 O1A C30A C31A 155(3) . . . . ?
Cu1 O1A C30A C32A -86(3) . . . . ?
Cu1 O1A C30A C33A 34(4) . . . . ?
O2 C7 C8 C9 -178.4(2) . . . . ?
O3 C20 C21 C22 179.3(2) . . . . ?
N1 C4 C5 C6 -175.8(2) . . . . ?
N1 C4 C5 C13 2.9(3) . . . . ?
N1 C4 C9 C8 177.8(2) . . . . ?
N1 C4 C9 C10 -0.2(3) . . . . ?
N2 C2 C3 N1 0.2(3) . . . . ?
N2 C17 C18 C19 179.7(2) . . . . ?
N2 C17 C18 C26 -0.4(4) . . . . ?
N2 C17 C22 C21 -179.8(2) . . . . ?
N2 C17 C22 C23 0.2(4) . . . . ?
C1 N1 C3 C2 -0.2(3) . . . . ?
C1 N1 C4 C5 81.1(3) . . . . ?
C1 N1 C4 C9 -96.1(3) . . . . ?
C1 N2 C2 C3 -0.2(3) . . . . ?
C1 N2 C17 C18 -82.4(3) . . . . ?
C1 N2 C17 C22 97.0(3) . . . . ?
C2 N2 C1 Cu1 -179.64(19) . . . . ?
C2 N2 C1 N1 0.1(3) . . . . ?
C2 N2 C17 C18 94.4(3) . . . . ?
C2 N2 C17 C22 -86.2(3) . . . . ?
C3 N1 C1 Cu1 179.79(17) . . . . ?
C3 N1 C1 N2 0.0(3) . . . . ?
C3 N1 C4 C5 -95.6(3) . . . . ?
C3 N1 C4 C9 87.2(3) . . . . ?
C4 N1 C1 Cu1 2.7(3) . . . . ?
C4 N1 C1 N2 -177.1(2) . . . . ?
C4 N1 C3 C2 176.8(2) . . . . ?
C4 C5 C6 C7 -2.4(3) . . . . ?
C4 C5 C13 C14 -112.3(2) . . . . ?
C4 C5 C13 C15 124.4(2) . . . . ?
C4 C9 C10 C11 113.9(3) . . . . ?
C4 C9 C10 C12 -120.8(3) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
C5 C4 C9 C10 -177.3(2) . . . . ?
C5 C6 C7 O2 -179.4(2) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C6 C5 C13 C14 66.5(3) . . . . ?
C6 C5 C13 C15 -56.9(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C4 -1.7(3) . . . . ?
C7 C8 C9 C10 176.4(2) . . . . ?
C8 C9 C10 C11 -64.1(3) . . . . ?
C8 C9 C10 C12 61.2(3) . . . . ?
C9 C4 C5 C6 1.2(3) . . . . ?
C9 C4 C5 C13 180.0(2) . . . . ?
C13 C5 C6 C7 178.8(2) . . . . ?
C16 O2 C7 C6 -178.1(2) . . . . ?
C16 O2 C7 C8 0.8(4) . . . . ?
C17 N2 C1 Cu1 -2.4(4) . . . . ?
C17 N2 C1 N1 177.4(2) . . . . ?
C17 N2 C2 C3 -177.4(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C17 C18 C26 C27 119.4(3) . . . . ?
C17 C18 C26 C28 -116.8(3) . . . . ?
C17 C22 C23 C24 117.7(3) . . . . ?
C17 C22 C23 C25 -119.9(4) . . . . ?
C18 C17 C22 C21 -0.4(4) . . . . ?
C18 C17 C22 C23 179.6(2) . . . . ?
C18 C19 C20 O3 -179.4(2) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C19 C18 C26 C27 -60.7(3) . . . . ?
C19 C18 C26 C28 63.1(3) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C20 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 -62.3(4) . . . . ?
C21 C22 C23 C25 60.1(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C22 C17 C18 C26 -179.8(2) . . . . ?
C26 C18 C19 C20 179.7(2) . . . . ?
C29 O3 C20 C19 -4.5(4) . . . . ?
C29 O3 C20 C21 175.6(2) . . . . ?
O1 C30 C31 F1 -41.4(13) . . . . ?
O1 C30 C31 F2 78.0(12) . . . . ?
O1 C30 C31 F3 -165.9(13) . . . . ?
O1 C30 C32 F4 78.2(9) . . . . ?
O1 C30 C32 F5 -160.1(10) . . . . ?
O1 C30 C32 F6 -42.0(9) . . . . ?
O1 C30 C33 F7 73.2(9) . . . . ?
O1 C30 C33 F8 -46.7(9) . . . . ?
O1 C30 C33 F9 -166.7(9) . . . . ?
C31 C30 C32 F4 -161.1(5) . . . . ?
C31 C30 C32 F5 -39.5(9) . . . . ?
C31 C30 C32 F6 78.7(6) . . . . ?
C31 C30 C33 F7 -46.9(6) . . . . ?
C31 C30 C33 F8 -166.9(5) . . . . ?
C31 C30 C33 F9 73.1(6) . . . . ?
C32 C30 C31 F1 -163.3(6) . . . . ?
C32 C30 C31 F2 -43.9(6) . . . . ?
C32 C30 C31 F3 72.2(8) . . . . ?
C32 C30 C33 F7 -163.1(4) . . . . ?
C32 C30 C33 F8 77.0(6) . . . . ?
C32 C30 C33 F9 -43.0(6) . . . . ?
C33 C30 C31 F1 80.3(7) . . . . ?
C33 C30 C31 F2 -160.4(5) . . . . ?
C33 C30 C31 F3 -44.3(8) . . . . ?
C33 C30 C32 F4 -45.7(6) . . . . ?
C33 C30 C32 F5 75.9(9) . . . . ?
C33 C30 C32 F6 -165.9(5) . . . . ?
O1A C30A C31A F1A 40.6(19) . . . . ?
O1A C30A C31A F2A -78.6(18) . . . . ?
O1A C30A C31A F3A 160.6(19) . . . . ?
O1A C30A C32A F4A 46.0(12) . . . . ?
O1A C30A C32A F5A 162.8(14) . . . . ?
O1A C30A C32A F6A -77.8(11) . . . . ?
O1A C30A C33A F7A 44.6(18) . . . . ?
O1A C30A C33A F8A 163.2(18) . . . . ?
O1A C30A C33A F9A -76.3(18) . . . . ?
C31A C30A C32A F4A 165.8(8) . . . . ?
C31A C30A C32A F5A -77.3(12) . . . . ?
C31A C30A C32A F6A 42.1(9) . . . . ?
C31A C30A C33A F7A -76.8(9) . . . . ?
C31A C30A C33A F8A 41.9(10) . . . . ?
C31A C30A C33A F9A 162.4(7) . . . . ?
C32A C30A C31A F1A -79.4(10) . . . . ?
C32A C30A C31A F2A 161.3(7) . . . . ?
C32A C30A C31A F3A 40.5(12) . . . . ?
C32A C30A C33A F7A 166.0(7) . . . . ?
C32A C30A C33A F8A -75.4(9) . . . . ?
C32A C30A C33A F9A 45.1(9) . . . . ?
C33A C30A C31A F1A 162.8(10) . . . . ?
C33A C30A C31A F2A 43.5(10) . . . . ?
C33A C30A C31A F3A -77.3(13) . . . . ?
C33A C30A C32A F4A -76.0(9) . . . . ?
C33A C30A C32A F5A 40.9(12) . . . . ?
C33A C30A C32A F6A 160.3(7) . . . . ?
Cu2 O4 C63 C64 -162.1(2) . . . . ?
Cu2 O4 C63 C65 -43.4(4) . . . . ?
Cu2 O4 C63 C66 79.0(3) . . . . ?
O4 C63 C64 F10 169.8(2) . . . . ?
O4 C63 C64 F11 48.5(3) . . . . ?
O4 C63 C64 F12 -69.2(3) . . . . ?
O4 C63 C65 F16 51.7(3) . . . . ?
O4 C63 C65 F17 171.9(2) . . . . ?
O4 C63 C65 F18 -68.3(3) . . . . ?
O4 C63 C66 F13 159.7(3) . . . . ?
O4 C63 C66 F14 39.1(3) . . . . ?
O4 C63 C66 F15 -79.8(3) . . . . ?
O5 C40 C41 C42 177.4(2) . . . . ?
O6 C53 C54 C55 179.2(2) . . . . ?
N3 C35 C36 N4 -0.7(3) . . . . ?
N3 C50 C51 C52 -179.3(2) . . . . ?
N3 C50 C51 C56 3.4(3) . . . . ?
N3 C50 C55 C54 -179.97(19) . . . . ?
N3 C50 C55 C59 0.2(3) . . . . ?
N4 C37 C38 C39 176.3(2) . . . . ?
N4 C37 C38 C46 -3.4(3) . . . . ?
N4 C37 C42 C41 -178.2(2) . . . . ?
N4 C37 C42 C43 2.9(3) . . . . ?
C34 N3 C35 C36 0.4(3) . . . . ?
C34 N3 C50 C51 -94.9(3) . . . . ?
C34 N3 C50 C55 86.5(3) . . . . ?
C34 N4 C36 C35 0.7(3) . . . . ?
C34 N4 C37 C38 -90.9(3) . . . . ?
C34 N4 C37 C42 88.5(3) . . . . ?
C35 N3 C34 Cu2 175.03(18) . . . . ?
C35 N3 C34 N4 0.0(3) . . . . ?
C35 N3 C50 C51 81.6(3) . . . . ?
C35 N3 C50 C55 -97.1(3) . . . . ?
C36 N4 C34 Cu2 -175.37(18) . . . . ?
C36 N4 C34 N3 -0.4(3) . . . . ?
C36 N4 C37 C38 91.9(3) . . . . ?
C36 N4 C37 C42 -88.7(3) . . . . ?
C37 N4 C34 Cu2 7.1(3) . . . . ?
C37 N4 C34 N3 -177.9(2) . . . . ?
C37 N4 C36 C35 178.2(2) . . . . ?
C37 C38 C39 C40 2.2(4) . . . . ?
C37 C38 C46 C47 96.4(3) . . . . ?
C37 C38 C46 C48 -140.4(2) . . . . ?
C37 C42 C43 C44 -124.8(3) . . . . ?
C37 C42 C43 C45 110.3(3) . . . . ?
C38 C37 C42 C41 1.3(3) . . . . ?
C38 C37 C42 C43 -177.7(2) . . . . ?
C38 C39 C40 O5 -179.3(2) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C39 C38 C46 C47 -83.2(3) . . . . ?
C39 C38 C46 C48 39.9(3) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
C40 C41 C42 C37 1.6(3) . . . . ?
C40 C41 C42 C43 -179.4(2) . . . . ?
C41 C42 C43 C44 56.3(3) . . . . ?
C41 C42 C43 C45 -68.6(3) . . . . ?
C42 C37 C38 C39 -3.1(3) . . . . ?
C42 C37 C38 C46 177.2(2) . . . . ?
C46 C38 C39 C40 -178.1(2) . . . . ?
C49 O5 C40 C39 -166.6(2) . . . . ?
C49 O5 C40 C41 13.5(3) . . . . ?
C50 N3 C34 Cu2 -8.1(3) . . . . ?
C50 N3 C34 N4 176.8(2) . . . . ?
C50 N3 C35 C36 -176.4(2) . . . . ?
C50 C51 C52 C53 -0.7(3) . . . . ?
C50 C51 C56 C57 97.6(3) . . . . ?
C50 C51 C56 C58 -138.5(3) . . . . ?
C50 C55 C59 C60 -114.7(2) . . . . ?
C50 C55 C59 C61 121.2(2) . . . . ?
C51 C50 C55 C54 1.4(3) . . . . ?
C51 C50 C55 C59 -178.4(2) . . . . ?
C51 C52 C53 O6 -178.4(2) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C52 C51 C56 C57 -79.6(3) . . . . ?
C52 C51 C56 C58 44.3(4) . . . . ?
C52 C53 C54 C55 -0.6(3) . . . . ?
C53 C54 C55 C50 -0.8(3) . . . . ?
C53 C54 C55 C59 179.1(2) . . . . ?
C54 C55 C59 C60 65.5(3) . . . . ?
C54 C55 C59 C61 -58.7(3) . . . . ?
C55 C50 C51 C52 -0.7(3) . . . . ?
C55 C50 C51 C56 -178.0(2) . . . . ?
C56 C51 C52 C53 176.6(2) . . . . ?
C62 O6 C53 C52 178.9(2) . . . . ?
C62 O6 C53 C54 -0.8(3) . . . . ?
C64 C63 C65 F16 170.1(2) . . . . ?
C64 C63 C65 F17 -69.8(3) . . . . ?
C64 C63 C65 F18 50.1(3) . . . . ?
C64 C63 C66 F13 41.3(3) . . . . ?
C64 C63 C66 F14 -79.4(3) . . . . ?
C64 C63 C66 F15 161.7(2) . . . . ?
C65 C63 C64 F10 49.0(3) . . . . ?
C65 C63 C64 F11 -72.4(3) . . . . ?
C65 C63 C64 F12 170.0(2) . . . . ?
C65 C63 C66 F13 -76.3(3) . . . . ?
C65 C63 C66 F14 163.0(2) . . . . ?
C65 C63 C66 F15 44.1(3) . . . . ?
C66 C63 C64 F10 -69.2(3) . . . . ?
C66 C63 C64 F11 169.5(2) . . . . ?
C66 C63 C64 F12 51.8(3) . . . . ?
C66 C63 C65 F16 -72.2(3) . . . . ?
C66 C63 C65 F17 48.0(3) . . . . ?
C66 C63 C65 F18 167.8(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 194 electrons were 
found in a volume of 1336Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[C6H14] per formula unit 
which account for 200 electrons 
per unit cell.
;
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 0.500 667.9 97.3 '2 hexane'
2 0.500 0.500 0.000 667.9 97.3 '2 hexane'

_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_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
- B-factor correction
;

