#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:24:53 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717681.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7717681
loop_
_publ_author_name
'Ruggiero, Tommaso'
'Van Hecke, Kristof'
'Cazin, Catherine S. J.'
'Nolan, Steven P.'
_publ_section_title
;
 [Cu(NHC)(OR)] (R = C(CF₃)₃) complexes for N-H and
 S-H bond activation and as pre-catalysts in the Chan-Evans-Lam reaction.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1329
_journal_page_last               1333
_journal_paper_doi               10.1039/d4dt03322a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C31 H36 Cu F9 N2 O'
_chemical_formula_sum            'C31 H36 Cu F9 N2 O'
_chemical_formula_weight         687.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-08-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-22 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.8398(6)
_cell_length_b                   12.8584(2)
_cell_length_c                   20.9327(4)
_cell_measurement_reflns_used    27400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6430
_cell_measurement_theta_min      3.6670
_cell_volume                     6422.1(2)
_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)'
_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_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
_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_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_description       plate
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.057
_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_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0373
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10788
_reflns_number_total             12798
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03322a2.cif
_cod_data_source_block           tr25_et_p
_cod_depositor_comments
'Adding full bibliography for 7717681--7717684.cif.'
_cod_database_code               7717681
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.864
_shelx_estimated_absorpt_t_min   0.690
_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)
;
_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
;
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'
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
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'
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
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_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_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) . . . . ?
