#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:50:34 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059861.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_7059861
loop_
_publ_author_name
'Lakhi, Jaspreet S.'
'Patterson, Monika R.'
'Dias, H. V. Rasika'
_publ_section_title
;
 Coinage metal metallacycles involving a fluorinated 3,5-diarylpyrazolate
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14814
_journal_page_last               14822
_journal_paper_doi               10.1039/D0NJ03744C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C57 H21 Cu3 F36 N6, 1.5(C7 H8)'
_chemical_formula_sum            'C67.5 H33 Cu3 F36 N6'
_chemical_formula_weight         1802.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                107.382(2)
_cell_angle_beta                 91.600(2)
_cell_angle_gamma                98.226(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4054(10)
_cell_length_b                   19.555(2)
_cell_length_c                   21.674(2)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.03
_cell_volume                     3355.4(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30015
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.827
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.2092
_exptl_absorpt_correction_T_min  0.1677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0555 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.8016. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       needles
_exptl_crystal_F_000             1782
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.395
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         13114
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0988P)²+55.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10366
_reflns_number_total             13114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03744c2.cif
_cod_data_source_block           rad539_0m_a
_cod_depositor_comments
'Adding full bibliography for 7059858--7059861.cif.'
_cod_original_cell_volume        3355.4(7)
_cod_original_formula_sum        'C67.50 H33 Cu3 F36 N6'
_cod_database_code               7059861
_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   0.947
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9427(11)
 0.0573(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1A-C1B
 1.51 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12 \\sim F11A-F12A \\sim F11A-F10A \\sim
F12A-F10A
 with sigma of 0.04
 C19-F10 \\sim C19-F11 \\sim C19-F12 \\sim C19-C16 \\sim C19-F11A \\sim
C19-F12A \\sim C19-F10A
 with sigma of 0.02
 C1B-C1C \\sim C1C-C1D \\sim C1D-C1E \\sim C1E-C1F \\sim C1F-C1G \\sim C1G-C1B
 with sigma of 0.02
 C1B-C1F \\sim C1B-C1D \\sim C1G-C1E \\sim C1C-C1G \\sim C1D-C1F \\sim C1C-C1E
 with sigma of 0.04
 C1A-C1G \\sim C1A-C1C
 with sigma of 0.04
4. Restrained planarity
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C1G: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F25) \\sim Ueq, Uanis(F20) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.008
Uanis(F11A) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F12A) \\sim Ueq, Uanis(F10)
\\sim Ueq, Uanis(F10A) \\sim Ueq, Uanis(F11) \\sim Ueq: with sigma of 0.008 and
sigma for terminal atoms of 0.008
Uanis(C1B) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
6. Rigid body (RIGU) restrains
 F10, F11, F12, C19, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F11A, F12A, F10A, C19, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, F28, F30, F29, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F29A, F28A, F30A, C49, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C1B, C1C, C1D, C1E, C1F, C1G
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(F11A)=Sof(F12A)=Sof(F10A)=1-FVAR(1)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(1)
 Sof(F29A)=Sof(F28A)=Sof(F30A)=1-FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(2)
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) C1C(0.5) H1C(0.5)
 C1D(0.5) H1D(0.5) C1E(0.5) H1E(0.5) C1F(0.5) H1F(0.5) C1G(0.5) H1G(0.5)
8.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C9(H9), C13(H13), C15(H15), C17(H17), C21(H21),
 C24(H24), C26(H26), C28(H28), C32(H32), C34(H34), C36(H36), C40(H40), C43(H43),
  C45(H45), C47(H47), C51(H51), C53(H53), C55(H55), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C1C(H1C), C1D(H1D), C1E(H1E), C1F(H1F), C1G(H1G)
8.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C1A(H1AA,H1AB,H1AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.64431(12) 0.62207(5) 0.24064(4) 0.0133(2) Uani 1 1 d . . . . .
Cu2 Cu 0.78071(12) 0.77532(5) 0.22950(5) 0.0132(2) Uani 1 1 d . . . . .
Cu3 Cu 0.89053(12) 0.74165(5) 0.35537(5) 0.0140(2) Uani 1 1 d . . . . .
F1 F 0.0225(7) 0.4274(5) 0.2112(4) 0.062(2) Uani 1 1 d . . . . .
F2 F 0.2660(7) 0.4394(3) 0.2475(3) 0.0316(13) Uani 1 1 d . . . . .
F3 F 0.1607(10) 0.3412(4) 0.1754(4) 0.058(2) Uani 1 1 d . . . . .
F4 F 0.1830(8) 0.3347(3) -0.0606(3) 0.0437(16) Uani 1 1 d . . . . .
F5 F 0.1924(9) 0.4350(4) -0.0808(3) 0.0470(18) Uani 1 1 d . . . . .
F6 F -0.0193(7) 0.3903(4) -0.0445(3) 0.0435(16) Uani 1 1 d . . . . .
F7 F 0.6115(11) 0.8295(3) -0.0600(3) 0.054(2) Uani 1 1 d . . . . .
F8 F 0.4718(13) 0.9163(5) -0.0351(4) 0.073(3) Uani 1 1 d . . . . .
F9 F 0.7262(12) 0.9391(4) -0.0147(3) 0.069(3) Uani 1 1 d . . . . .
F10 F 0.608(3) 1.0664(6) 0.2094(7) 0.051(5) Uani 0.48(2) 1 d D U P A 1
F11 F 0.6896(16) 1.0073(9) 0.2668(7) 0.035(3) Uani 0.48(2) 1 d D U P A 1
F12 F 0.4319(18) 1.0026(12) 0.2530(10) 0.045(4) Uani 0.48(2) 1 d D U P A 1
F13 F 1.1336(10) 0.7711(4) 0.0401(3) 0.057(2) Uani 1 1 d . . . . .
F14 F 1.1413(14) 0.8528(5) -0.0057(4) 0.086(3) Uani 1 1 d . . . . .
F15 F 0.9166(10) 0.7945(4) 0.0076(4) 0.063(2) Uani 1 1 d . . . . .
F16 F 1.1847(15) 1.1125(4) 0.1535(5) 0.092(4) Uani 1 1 d . . . . .
F17 F 0.9368(18) 1.0886(5) 0.1245(6) 0.124(6) Uani 1 1 d . . . . .
F18 F 1.0190(12) 1.1235(3) 0.2243(3) 0.060(2) Uani 1 1 d . . . . .
F19 F 1.2371(10) 1.0558(4) 0.6346(5) 0.078(3) Uani 1 1 d . . . . .
F20 F 1.3458(14) 1.0948(4) 0.5621(4) 0.077(3) Uani 1 1 d . U . . .
F21 F 1.4813(8) 1.0540(4) 0.6191(4) 0.054(2) Uani 1 1 d . . . . .
F22 F 1.2511(7) 0.7152(3) 0.5005(3) 0.0308(13) Uani 1 1 d . . . . .
F23 F 1.4952(7) 0.7703(3) 0.5179(3) 0.0381(14) Uani 1 1 d . . . . .
F24 F 1.3379(9) 0.7863(3) 0.5958(3) 0.0420(16) Uani 1 1 d . . . . .
F25 F 0.8249(15) 0.8872(5) 0.5456(4) 0.086(3) Uani 1 1 d . U . . .
F26 F 0.9931(8) 0.9045(3) 0.6259(4) 0.0495(18) Uani 1 1 d . . . . .
F27 F 0.7464(8) 0.8712(4) 0.6337(4) 0.059(2) Uani 1 1 d . . . . .
F28 F 1.161(5) 0.612(3) 0.598(2) 0.038(6) Uani 0.46(4) 1 d . U P B 1
F29 F 1.081(4) 0.6820(16) 0.6893(8) 0.058(8) Uani 0.46(4) 1 d . U P B 1
F30 F 0.936(2) 0.5816(19) 0.6334(16) 0.063(8) Uani 0.46(4) 1 d . U P B 1
F31 F 0.5032(13) 0.2180(4) 0.2520(5) 0.079(3) Uani 1 1 d . . . . .
F32 F 0.4721(10) 0.2928(4) 0.3417(3) 0.0507(19) Uani 1 1 d . . . . .
F33 F 0.2934(9) 0.2695(5) 0.2673(5) 0.073(3) Uani 1 1 d . . . . .
F34 F 0.7078(11) 0.3086(4) 0.0729(4) 0.062(2) Uani 1 1 d . . . . .
F35 F 0.5214(11) 0.3666(7) 0.0639(3) 0.096(4) Uani 1 1 d . . . . .
F36 F 0.7613(13) 0.4185(5) 0.0870(3) 0.082(3) Uani 1 1 d . . . . .
N1 N 0.5521(8) 0.6505(4) 0.1747(3) 0.0140(13) Uani 1 1 d . . . . .
N2 N 0.6019(8) 0.7208(3) 0.1769(3) 0.0138(13) Uani 1 1 d . . . . .
N3 N 0.9594(8) 0.8318(3) 0.2804(3) 0.0137(13) Uani 1 1 d . . . . .
N4 N 0.9935(8) 0.8244(4) 0.3399(3) 0.0155(14) Uani 1 1 d . . . . .
N5 N 0.7947(8) 0.6542(4) 0.3648(3) 0.0145(13) Uani 1 1 d . . . . .
N6 N 0.7342(8) 0.5987(4) 0.3100(3) 0.0150(13) Uani 1 1 d . . . . .
C1 C 0.4386(9) 0.6208(4) 0.1251(3) 0.0111(14) Uani 1 1 d . . . . .
C2 C 0.4148(10) 0.6728(4) 0.0954(4) 0.0156(16) Uani 1 1 d . . . . .
H2 H 0.342253 0.666830 0.059083 0.019 Uiso 1 1 calc R . . . .
C3 C 0.5180(10) 0.7347(4) 0.1293(4) 0.0155(16) Uani 1 1 d . . . . .
C4 C 0.3526(9) 0.5456(4) 0.1097(4) 0.0123(15) Uani 1 1 d . . . . .
C5 C 0.3160(10) 0.5135(4) 0.1577(4) 0.0162(16) Uani 1 1 d . . . . .
H5 H 0.355657 0.537907 0.201364 0.019 Uiso 1 1 calc R . . . .
C6 C 0.2207(10) 0.4452(5) 0.1415(4) 0.0206(18) Uani 1 1 d . . . . .
C7 C 0.1649(10) 0.4080(4) 0.0772(4) 0.0201(18) Uani 1 1 d . . . . .
H7 H 0.099627 0.361566 0.066352 0.024 Uiso 1 1 calc R . . . .
C8 C 0.2058(10) 0.4396(4) 0.0299(4) 0.0174(17) Uani 1 1 d . . . . .
C9 C 0.2984(10) 0.5084(4) 0.0455(4) 0.0165(16) Uani 1 1 d . . . . .
H9 H 0.324285 0.529932 0.012319 0.020 Uiso 1 1 calc R . . . .
C10 C 0.1682(11) 0.4136(5) 0.1936(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 0.1422(11) 0.4008(5) -0.0387(5) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.5405(10) 0.8078(4) 0.1208(4) 0.0185(17) Uani 1 1 d . . . . .
C13 C 0.5574(11) 0.8148(5) 0.0595(4) 0.0230(19) Uani 1 1 d . . . . .
H13 H 0.555426 0.772968 0.023058 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5772(12) 0.8830(5) 0.0515(5) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.5775(12) 0.9444(5) 0.1035(5) 0.027(2) Uani 1 1 d . . . . .
H15 H 0.588067 0.990673 0.096849 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5623(12) 0.9387(5) 0.1657(4) 0.0260(18) Uani 1 1 d D U . . .
C17 C 0.5453(11) 0.8697(5) 0.1736(4) 0.0210(18) Uani 1 1 d . . . . .
H17 H 0.536873 0.865010 0.215857 0.025 Uiso 1 1 calc R . . . .
C18 C 0.5950(15) 0.8914(5) -0.0149(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5638(10) 1.0017(4) 0.2201(4) 0.0366(19) Uani 1 1 d D U . . .
C20 C 1.0504(9) 0.8916(4) 0.2758(4) 0.0141(15) Uani 1 1 d . . . . .
C21 C 1.1467(10) 0.9258(4) 0.3343(4) 0.0161(16) Uani 1 1 d . . . . .
H21 H 1.222010 0.969501 0.345184 0.019 Uiso 1 1 calc R . . . .
C22 C 1.1060(10) 0.8811(4) 0.3722(4) 0.0156(16) Uani 1 1 d . . . . .
C23 C 1.0485(9) 0.9126(4) 0.2165(4) 0.0157(16) Uani 1 1 d . . . . .
C24 C 1.0503(10) 0.8607(5) 0.1558(4) 0.0204(17) Uani 1 1 d . . . . .
H24 H 1.048978 0.811135 0.152800 0.024 Uiso 1 1 calc R . . . .
C25 C 1.0539(11) 0.8818(5) 0.0999(4) 0.0241(19) Uani 1 1 d . . . . .
C26 C 1.0520(12) 0.9537(5) 0.1032(5) 0.028(2) Uani 1 1 d . . . . .
H26 H 1.053952 0.967784 0.064883 0.034 Uiso 1 1 calc R . . . .
C27 C 1.0472(13) 1.0047(5) 0.1629(4) 0.027(2) Uani 1 1 d . . . . .
C28 C 1.0462(11) 0.9842(5) 0.2191(4) 0.0220(18) Uani 1 1 d . . . . .
H28 H 1.043927 1.019725 0.259854 0.026 Uiso 1 1 calc R . . . .
C29 C 1.0619(14) 0.8258(6) 0.0358(5) 0.034(2) Uani 1 1 d . . . . .
C30 C 1.0466(18) 1.0823(6) 0.1658(5) 0.044(3) Uani 1 1 d . . . . .
C31 C 1.1776(10) 0.8893(4) 0.4376(4) 0.0156(16) Uani 1 1 d . . . . .
C32 C 1.2185(10) 0.9593(5) 0.4811(4) 0.0196(17) Uani 1 1 d . . . . .
H32 H 1.193436 1.000109 0.469835 0.024 Uiso 1 1 calc R . . . .
C33 C 1.2973(10) 0.9685(5) 0.5418(4) 0.0185(17) Uani 1 1 d . . . . .
C34 C 1.3337(10) 0.9103(5) 0.5591(4) 0.0210(18) Uani 1 1 d . . . . .
H34 H 1.385500 0.917058 0.600538 0.025 Uiso 1 1 calc R . . . .
C35 C 1.2937(10) 0.8414(5) 0.5152(4) 0.0201(17) Uani 1 1 d . . . . .
C36 C 1.2142(10) 0.8298(5) 0.4550(4) 0.0181(17) Uani 1 1 d . . . . .
H36 H 1.185038 0.782045 0.426070 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3369(12) 1.0430(5) 0.5891(4) 0.026(2) Uani 1 1 d . . . . .
C38 C 1.3440(11) 0.7783(5) 0.5327(4) 0.0242(19) Uani 1 1 d . . . . .
C39 C 0.8059(10) 0.6265(4) 0.4148(4) 0.0159(16) Uani 1 1 d . . . . .
C40 C 0.7552(10) 0.5518(4) 0.3916(4) 0.0165(16) Uani 1 1 d . . . . .
H40 H 0.751384 0.518201 0.415599 0.020 Uiso 1 1 calc R . . . .
C41 C 0.7119(9) 0.5368(4) 0.3267(4) 0.0125(15) Uani 1 1 d . . . . .
C42 C 0.8587(10) 0.6712(5) 0.4809(4) 0.0174(16) Uani 1 1 d . . . . .
C43 C 0.8385(10) 0.7436(4) 0.5035(4) 0.0170(16) Uani 1 1 d . . . . .
H43 H 0.792716 0.765484 0.475030 0.020 Uiso 1 1 calc R . . . .
C44 C 0.8856(11) 0.7843(5) 0.5681(4) 0.0223(18) Uani 1 1 d . . . . .
C45 C 0.9515(11) 0.7543(5) 0.6108(4) 0.0244(19) Uani 1 1 d . . . . .
H45 H 0.981185 0.782136 0.654695 0.029 Uiso 1 1 calc R . . . .
C46 C 0.9733(11) 0.6821(5) 0.5879(4) 0.0236(18) Uani 1 1 d . U . . .
C47 C 0.9284(10) 0.6406(5) 0.5238(4) 0.0186(17) Uani 1 1 d . . . . .
H47 H 0.944968 0.591462 0.509071 0.022 Uiso 1 1 calc R . . . .
C48 C 0.8603(15) 0.8615(6) 0.5924(5) 0.036(2) Uani 1 1 d . . . . .
C49 C 1.0457(14) 0.6482(6) 0.6327(5) 0.0338(19) Uani 1 1 d . U . . .
C50 C 0.6551(10) 0.4654(4) 0.2779(4) 0.0151(16) Uani 1 1 d . . . . .
C51 C 0.5833(10) 0.4082(4) 0.2990(4) 0.0183(17) Uani 1 1 d . . . . .
H51 H 0.568025 0.416316 0.343752 0.022 Uiso 1 1 calc R . . . .
C52 C 0.5343(10) 0.3399(5) 0.2555(4) 0.0199(17) Uani 1 1 d . . . . .
C53 C 0.5565(11) 0.3269(5) 0.1893(5) 0.0243(19) Uani 1 1 d . . . . .
H53 H 0.524260 0.279872 0.159358 0.029 Uiso 1 1 calc R . . . .
C54 C 0.6259(10) 0.3836(5) 0.1687(4) 0.0198(17) Uani 1 1 d . . . . .
C55 C 0.6782(10) 0.4526(4) 0.2121(4) 0.0169(16) Uani 1 1 d . . . . .
H55 H 0.728933 0.490586 0.197004 0.020 Uiso 1 1 calc R . . . .
C56 C 0.4531(13) 0.2798(5) 0.2783(5) 0.033(2) Uani 1 1 d . . . . .
C57 C 0.6520(12) 0.3699(5) 0.0987(4) 0.027(2) Uani 1 1 d . . . . .
C58 C 0.1920(12) 0.6706(6) 0.2621(5) 0.032(2) Uani 1 1 d . . . . .
C59 C 0.2841(14) 0.7393(6) 0.2657(5) 0.037(2) Uani 1 1 d . . . . .
H59 H 0.253597 0.763897 0.236669 0.045 Uiso 1 1 calc R . . . .
C60 C 0.4119(15) 0.7705(7) 0.3086(6) 0.048(3) Uani 1 1 d . . . . .
H60 H 0.468477 0.816574 0.309721 0.058 Uiso 1 1 calc R . . . .
C61 C 0.4606(16) 0.7362(8) 0.3504(6) 0.050(3) Uani 1 1 d . . . . .
H61 H 0.552783 0.758537 0.379612 0.060 Uiso 1 1 calc R . . . .
C62 C 0.3814(15) 0.6714(7) 0.3515(6) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.417099 0.647939 0.380669 0.056 Uiso 1 1 calc R . . . .
C63 C 0.2401(16) 0.6387(7) 0.3067(6) 0.045(3) Uani 1 1 d . . . . .
H63 H 0.179587 0.594324 0.308144 0.054 Uiso 1 1 calc R . . . .
C64 C 0.0584(13) 0.6402(7) 0.2122(6) 0.047(3) Uani 1 1 d . . . . .
H64A H -0.022249 0.672787 0.219327 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.008922 0.592606 0.214633 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.098910 0.634744 0.169344 0.071 Uiso 1 1 calc GR . . . .
F11A F 0.4593(18) 0.9898(9) 0.2653(8) 0.037(4) Uani 0.52(2) 1 d D U P A 2
F12A F 0.495(2) 1.0551(7) 0.2041(7) 0.051(4) Uani 0.52(2) 1 d D U P A 2
F10A F 0.7029(14) 1.0325(10) 0.2528(8) 0.049(4) Uani 0.52(2) 1 d D U P A 2
F29A F 1.157(3) 0.7038(9) 0.6792(8) 0.043(4) Uani 0.54(4) 1 d . U P B 2
F28A F 1.140(5) 0.604(2) 0.6095(19) 0.046(7) Uani 0.54(4) 1 d . U P B 2
F30A F 0.9482(18) 0.6272(13) 0.6673(9) 0.045(5) Uani 0.54(4) 1 d . U P B 2
C1A C 0.766(3) 0.4687(11) 0.5738(10) 0.038(4) Uani 0.5 1 d D U P C -1
H1AA H 0.752973 0.415738 0.562947 0.057 Uiso 0.5 1 calc GR . P C -1
H1AB H 0.760914 0.490049 0.620626 0.057 Uiso 0.5 1 calc GR . P C -1
H1AC H 0.869710 0.487057 0.560733 0.057 Uiso 0.5 1 calc GR . P C -1
C1B C 0.632(3) 0.4890(15) 0.5385(12) 0.028(6) Uani 0.5 1 d D U P C -1
C1C C 0.537(4) 0.4369(16) 0.4876(15) 0.030(6) Uani 0.5 1 d D U P C -1
H1C H 0.555039 0.387950 0.475419 0.036 Uiso 0.5 1 calc R . P C -1
C1D C 0.415(5) 0.4560(17) 0.4545(19) 0.033(7) Uani 0.5 1 d D U P C -1
H1D H 0.353075 0.420510 0.418896 0.040 Uiso 0.5 1 calc R . P C -1
C1E C 0.383(4) 0.5268(17) 0.4734(16) 0.036(6) Uani 0.5 1 d D U P C -1
H1E H 0.296546 0.539496 0.452086 0.043 Uiso 0.5 1 calc R . P C -1
C1F C 0.479(4) 0.5789(18) 0.5237(18) 0.036(7) Uani 0.5 1 d D U P C -1
H1F H 0.460736 0.627839 0.535880 0.043 Uiso 0.5 1 calc R . P C -1
C1G C 0.602(4) 0.5601(16) 0.5563(18) 0.028(6) Uani 0.5 1 d D U P C -1
H1G H 0.665566 0.596014 0.591100 0.033 Uiso 0.5 1 calc R . P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N6 Cu1 N1 176.7(3) . . ?
N3 Cu2 N2 178.1(3) . . ?
N4 Cu3 N5 175.2(3) . . ?
N2 N1 Cu1 115.2(5) . . ?
C1 N1 Cu1 136.7(5) . . ?
C1 N1 N2 108.0(6) . . ?
N1 N2 Cu2 120.9(5) . . ?
C3 N2 Cu2 129.8(5) . . ?
C3 N2 N1 108.5(6) . . ?
N4 N3 Cu2 119.4(5) . . ?
C20 N3 Cu2 130.2(5) . . ?
C20 N3 N4 108.9(6) . . ?
N3 N4 Cu3 116.6(5) . . ?
C22 N4 Cu3 135.8(6) . . ?
C22 N4 N3 107.4(6) . . ?
N6 N5 Cu3 118.4(5) . . ?
C39 N5 Cu3 130.8(6) . . ?
C39 N5 N6 108.6(6) . . ?
N5 N6 Cu1 118.4(5) . . ?
C41 N6 Cu1 131.3(6) . . ?
C41 N6 N5 107.2(6) . . ?
N1 C1 C2 108.8(7) . . ?
N1 C1 C4 122.9(7) . . ?
C2 C1 C4 128.2(7) . . ?
C1 C2 H2 127.1 . . ?
C3 C2 C1 105.8(7) . . ?
C3 C2 H2 127.1 . . ?
N2 C3 C2 109.0(7) . . ?
N2 C3 C12 121.4(7) . . ?
C2 C3 C12 129.6(7) . . ?
C5 C4 C1 121.9(7) . . ?
C5 C4 C9 119.8(7) . . ?
C9 C4 C1 118.2(7) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(8) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.7(8) . . ?
C5 C6 C10 119.8(8) . . ?
C7 C6 C10 119.3(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.9(8) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 121.1(8) . . ?
C7 C8 C11 119.0(7) . . ?
C9 C8 C11 119.9(8) . . ?
C4 C9 C8 119.8(8) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
F1 C10 F3 106.8(8) . . ?
F1 C10 C6 111.8(7) . . ?
F2 C10 F1 105.9(9) . . ?
F2 C10 F3 105.9(8) . . ?
F2 C10 C6 113.4(7) . . ?
F3 C10 C6 112.5(9) . . ?
F4 C11 F6 105.4(7) . . ?
F4 C11 C8 112.6(8) . . ?
F5 C11 F4 105.8(8) . . ?
F5 C11 F6 106.8(8) . . ?
F5 C11 C8 114.2(7) . . ?
F6 C11 C8 111.3(8) . . ?
C13 C12 C3 119.8(8) . . ?
C13 C12 C17 119.4(8) . . ?
C17 C12 C3 120.8(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(8) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C18 120.3(9) . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 C18 118.6(8) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(8) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 118.5(8) . . ?
C15 C16 C19 120.9(8) . . ?
C17 C16 C19 120.6(8) . . ?
C12 C17 C16 121.1(8) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
F7 C18 F9 106.4(10) . . ?
F7 C18 C14 113.1(8) . . ?
F8 C18 F7 107.7(9) . . ?
F8 C18 F9 106.1(9) . . ?
F8 C18 C14 112.4(10) . . ?
F9 C18 C14 110.7(9) . . ?
F10 C19 F11 98.4(10) . . ?
F10 C19 C16 116.1(9) . . ?
F11 C19 C16 110.6(9) . . ?
F12 C19 F10 110.6(12) . . ?
F12 C19 F11 104.0(11) . . ?
F12 C19 C16 115.2(12) . . ?
F11A C19 C16 112.7(10) . . ?
F11A C19 F12A 98.5(10) . . ?
F12A C19 C16 112.3(9) . . ?
F10A C19 C16 117.7(10) . . ?
F10A C19 F11A 106.0(11) . . ?
F10A C19 F12A 107.8(11) . . ?
N3 C20 C21 109.2(7) . . ?
N3 C20 C23 122.2(7) . . ?
C21 C20 C23 128.5(7) . . ?
C20 C21 H21 128.0 . . ?
C22 C21 C20 104.1(7) . . ?
C22 C21 H21 128.0 . . ?
N4 C22 C21 110.4(7) . . ?
N4 C22 C31 122.6(7) . . ?
C21 C22 C31 127.0(7) . . ?
C24 C23 C20 120.6(7) . . ?
C28 C23 C20 120.7(7) . . ?
C28 C23 C24 118.7(8) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(8) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C29 119.0(9) . . ?
C26 C25 C24 120.7(8) . . ?
C26 C25 C29 120.3(8) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(8) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 C28 120.2(8) . . ?
C26 C27 C30 118.8(8) . . ?
C28 C27 C30 121.0(9) . . ?
C23 C28 C27 121.1(8) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
F13 C29 F15 104.4(9) . . ?
F13 C29 C25 113.6(8) . . ?
F14 C29 F13 105.8(10) . . ?
F14 C29 F15 107.4(10) . . ?
F14 C29 C25 112.8(9) . . ?
F15 C29 C25 112.2(9) . . ?
F16 C30 F17 107.6(11) . . ?
F16 C30 F18 105.1(10) . . ?
F16 C30 C27 112.0(12) . . ?
F17 C30 F18 107.2(12) . . ?
F17 C30 C27 112.1(9) . . ?
F18 C30 C27 112.5(8) . . ?
C32 C31 C22 118.4(7) . . ?
C36 C31 C22 121.6(7) . . ?
C36 C31 C32 119.8(7) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(8) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C37 119.1(8) . . ?
C34 C33 C32 121.3(8) . . ?
C34 C33 C37 119.5(8) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(8) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.7(8) . . ?
C34 C35 C38 118.6(8) . . ?
C36 C35 C38 119.7(8) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 C31 119.2(8) . . ?
C35 C36 H36 120.4 . . ?
F19 C37 F20 108.4(10) . . ?
F19 C37 F21 105.9(8) . . ?
F19 C37 C33 113.3(8) . . ?
F20 C37 F21 103.1(9) . . ?
F20 C37 C33 113.7(8) . . ?
F21 C37 C33 111.7(8) . . ?
F22 C38 C35 112.2(7) . . ?
F23 C38 F22 106.3(7) . . ?
F23 C38 C35 111.3(8) . . ?
F24 C38 F22 107.4(8) . . ?
F24 C38 F23 107.3(7) . . ?
F24 C38 C35 112.1(8) . . ?
N5 C39 C40 108.5(7) . . ?
N5 C39 C42 123.0(7) . . ?
C40 C39 C42 128.5(7) . . ?
C39 C40 H40 127.2 . . ?
C41 C40 C39 105.7(7) . . ?
C41 C40 H40 127.2 . . ?
N6 C41 C40 110.0(7) . . ?
N6 C41 C50 121.4(7) . . ?
C40 C41 C50 128.5(7) . . ?
C43 C42 C39 121.6(7) . . ?
C43 C42 C47 118.7(7) . . ?
C47 C42 C39 119.7(8) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.1(8) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C48 119.8(8) . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 C48 118.6(8) . . ?
C44 C45 H45 120.9 . . ?
C44 C45 C46 118.2(8) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 121.3(8) . . ?
C45 C46 C49 119.5(8) . . ?
C47 C46 C49 119.2(8) . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.1(8) . . ?
C46 C47 H47 119.9 . . ?
F25 C48 F26 106.8(10) . . ?
F25 C48 F27 108.5(10) . . ?
F25 C48 C44 112.5(8) . . ?
F26 C48 C44 111.3(9) . . ?
F27 C48 F26 104.6(8) . . ?
F27 C48 C44 112.6(9) . . ?
F28 C49 F30 96(3) . . ?
F28 C49 C46 105(2) . . ?
F29 C49 F28 117(3) . . ?
F29 C49 F30 105.1(17) . . ?
F29 C49 C46 120.9(14) . . ?
F30 C49 C46 109.8(10) . . ?
F29A C49 C46 108.1(11) . . ?
F28A C49 C46 117.2(19) . . ?
F28A C49 F29A 99(3) . . ?
F30A C49 C46 113.6(10) . . ?
F30A C49 F29A 102.6(12) . . ?
F30A C49 F28A 113.6(19) . . ?
C51 C50 C41 118.7(7) . . ?
C55 C50 C41 122.0(7) . . ?
C55 C50 C51 119.2(7) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(8) . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C53 120.4(8) . . ?
C51 C52 C56 120.3(8) . . ?
C53 C52 C56 119.3(8) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 C52 118.6(8) . . ?
C54 C53 H53 120.7 . . ?
C53 C54 C55 121.7(8) . . ?
C53 C54 C57 119.0(8) . . ?
C55 C54 C57 119.3(8) . . ?
C50 C55 C54 119.4(8) . . ?
C50 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
F31 C56 F32 106.2(9) . . ?
F31 C56 F33 108.3(10) . . ?
F31 C56 C52 113.2(9) . . ?
F32 C56 F33 102.7(10) . . ?
F32 C56 C52 113.7(8) . . ?
F33 C56 C52 112.1(8) . . ?
F34 C57 C54 112.8(8) . . ?
F35 C57 F34 106.5(9) . . ?
F35 C57 F36 107.2(10) . . ?
F35 C57 C54 112.8(8) . . ?
F36 C57 F34 102.9(9) . . ?
F36 C57 C54 113.8(7) . . ?
C59 C58 C64 118.6(11) . . ?
C63 C58 C59 115.6(10) . . ?
C63 C58 C64 125.8(12) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 C58 122.8(12) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(13) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.1 . . ?
C62 C61 C60 121.9(13) . . ?
C62 C61 H61 119.1 . . ?
C61 C62 H62 121.0 . . ?
C61 C62 C63 118.0(12) . . ?
C63 C62 H62 121.0 . . ?
C58 C63 C62 121.3(12) . . ?
C58 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C1C C1B C1A 120.6(14) . . ?
C1G C1B C1A 120.4(15) . . ?
C1G C1B C1C 119.0(13) . . ?
C1B C1C H1C 119.8 . . ?
C1D C1C C1B 120.4(14) . . ?
C1D C1C H1C 119.8 . . ?
C1C C1D H1D 119.8 . . ?
C1C C1D C1E 120.3(14) . . ?
C1E C1D H1D 119.8 . . ?
C1D C1E H1E 120.4 . . ?
C1D C1E C1F 119.1(14) . . ?
C1F C1E H1E 120.4 . . ?
C1E C1F H1F 119.7 . . ?
C1G C1F C1E 120.6(14) . . ?
C1G C1F H1F 119.7 . . ?
C1B C1G H1G 119.8 . . ?
C1F C1G C1B 120.5(14) . . ?
C1F C1G H1G 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.869(7) . ?
Cu1 N6 1.867(7) . ?
Cu2 N2 1.848(7) . ?
Cu2 N3 1.843(7) . ?
Cu3 N4 1.849(7) . ?
Cu3 N5 1.854(7) . ?
F1 C10 1.333(12) . ?
F2 C10 1.331(11) . ?
F3 C10 1.343(12) . ?
F4 C11 1.336(11) . ?
F5 C11 1.330(11) . ?
F6 C11 1.340(11) . ?
F7 C18 1.337(12) . ?
F8 C18 1.323(14) . ?
F9 C18 1.339(13) . ?
F10 C19 1.354(11) . ?
F11 C19 1.412(12) . ?
F12 C19 1.334(12) . ?
F13 C29 1.325(13) . ?
F14 C29 1.323(12) . ?
F15 C29 1.327(13) . ?
F16 C30 1.297(16) . ?
F17 C30 1.312(15) . ?
F18 C30 1.330(13) . ?
F19 C37 1.304(12) . ?
F20 C37 1.308(12) . ?
F21 C37 1.318(11) . ?
F22 C38 1.340(11) . ?
F23 C38 1.339(11) . ?
F24 C38 1.331(10) . ?
F25 C48 1.305(13) . ?
F26 C48 1.343(13) . ?
F27 C48 1.323(14) . ?
F28 C49 1.39(3) . ?
F29 C49 1.21(2) . ?
F30 C49 1.49(3) . ?
F31 C56 1.308(13) . ?
F32 C56 1.323(12) . ?
F33 C56 1.332(13) . ?
F34 C57 1.321(11) . ?
F35 C57 1.297(12) . ?
F36 C57 1.310(12) . ?
N1 N2 1.363(9) . ?
N1 C1 1.346(10) . ?
N2 C3 1.347(10) . ?
N3 N4 1.368(9) . ?
N3 C20 1.335(11) . ?
N4 C22 1.346(11) . ?
N5 N6 1.373(9) . ?
N5 C39 1.356(10) . ?
N6 C41 1.352(10) . ?
C1 C2 1.390(11) . ?
C1 C4 1.478(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(11) . ?
C3 C12 1.483(11) . ?
C4 C5 1.385(11) . ?
C4 C9 1.394(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(12) . ?
C6 C7 1.396(13) . ?
C6 C10 1.488(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(12) . ?
C8 C9 1.395(11) . ?
C8 C11 1.496(12) . ?
C9 H9 0.9500 . ?
C12 C13 1.386(12) . ?
C12 C17 1.390(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(13) . ?
C14 C15 1.379(14) . ?
C14 C18 1.504(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(13) . ?
C16 C17 1.399(12) . ?
C16 C19 1.427(10) . ?
C17 H17 0.9500 . ?
C19 F11A 1.382(12) . ?
C19 F12A 1.387(11) . ?
C19 F10A 1.315(12) . ?
C20 C21 1.411(11) . ?
C20 C23 1.462(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(11) . ?
C22 C31 1.478(11) . ?
C23 C24 1.403(12) . ?
C23 C28 1.387(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(12) . ?
C25 C26 1.390(14) . ?
C25 C29 1.500(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(13) . ?
C27 C28 1.392(12) . ?
C27 C30 1.500(13) . ?
C28 H28 0.9500 . ?
C31 C32 1.399(11) . ?
C31 C36 1.396(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(11) . ?
C33 C34 1.370(13) . ?
C33 C37 1.495(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(12) . ?
C35 C36 1.390(11) . ?
C35 C38 1.505(12) . ?
C36 H36 0.9500 . ?
C39 C40 1.393(12) . ?
C39 C42 1.456(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(11) . ?
C41 C50 1.482(11) . ?
C42 C43 1.389(12) . ?
C42 C47 1.402(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.402(11) . ?
C44 C45 1.378(13) . ?
C44 C48 1.491(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(13) . ?
C46 C47 1.393(12) . ?
C46 C49 1.490(12) . ?
C47 H47 0.9500 . ?
C49 F29A 1.440(19) . ?
C49 F28A 1.26(3) . ?
C49 F30A 1.235(17) . ?
C50 C51 1.398(11) . ?
C50 C55 1.396(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(12) . ?
C52 C53 1.403(13) . ?
C52 C56 1.492(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(13) . ?
C54 C55 1.396(12) . ?
C54 C57 1.489(12) . ?
C55 H55 0.9500 . ?
C58 C59 1.429(16) . ?
C58 C63 1.379(16) . ?
C58 C64 1.463(15) . ?
C59 H59 0.9500 . ?
C59 C60 1.344(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.363(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.352(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.453(18) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.504(19) . ?
C1B C1C 1.394(15) . ?
C1B C1G 1.391(15) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.389(15) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.389(15) . ?
C1E H1E 0.9500 . ?
C1E C1F 1.391(15) . ?
C1F H1F 0.9500 . ?
C1F C1G 1.386(15) . ?
C1G H1G 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9427(11)
2 0.0573(11)
