#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:24:53 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717684.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_7717684
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         'C33 H40 Cu F9 N2 O3, 0.5[C6H14]'
_chemical_formula_sum            'C36 H47 Cu F9 N2 O3'
_chemical_formula_weight         790.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c 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                 114.525(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4331(4)
_cell_length_b                   19.1734(3)
_cell_length_c                   21.8553(4)
_cell_measurement_reflns_used    24661
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.6210
_cell_measurement_theta_min      3.1660
_cell_volume                     7789.8(3)
_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)'
_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_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
_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_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_description       plate
_exptl_crystal_F_000             3288
_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
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.066
_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_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0497
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12368
_reflns_number_total             15547
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03322a2.cif
_cod_data_source_block           tr_ome_dcm_hex
_cod_depositor_comments
'Adding full bibliography for 7717681--7717684.cif.'
_cod_database_code               7717684
_shelx_shelxl_version_number     2019/3
_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   0.890
_shelx_estimated_absorpt_t_min   0.681
_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)
;
_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.
;
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.73705(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 . . . . .
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
-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
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_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_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) . . . . ?
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'
