#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:24:53 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717683.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_7717683
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         'C73 H56 Cu F9 N2 O'
_chemical_formula_sum            'C73 H56 Cu F9 N2 O'
_chemical_formula_weight         1211.73
_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             2024-09-12
_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                 106.1960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5204(2)
_cell_length_b                   20.7179(3)
_cell_length_c                   21.7926(2)
_cell_measurement_reflns_used    18336
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.4210
_cell_measurement_theta_min      2.9840
_cell_volume                     5862.15(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00-150.00  101
  2  ω    -74.00  35.00   1.00    9.00    --  -41.43  77.00 120.00  109
  3  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00 -60.00  101
  4  ω     77.00 178.00   1.00   23.00    --  106.01  61.00  30.00  101
  5  ω     53.00 178.00   1.00   23.00    --  106.01  15.00  60.00  125
  6  ω     53.00 178.00   1.00   23.00    --  106.01  15.00  60.00  125
  7  ω     35.00 112.00   1.00   23.00    --  106.01-125.00 150.00   77
  8  ω     34.00 110.00   1.00   23.00    --  106.01-116.00  48.00   76
  9  ω    102.00 178.00   1.00   23.00    --  106.01 115.00  46.00   76
 10  ω     35.00 112.00   1.00   23.00    --  106.01-125.00   0.00   77
 11  ω     77.00 178.00   1.00   23.00    --  106.01  61.00  30.00  101
 12  ω     97.00 177.00   1.00   23.00    --  106.01 125.00 -30.00   80
 13  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00  90.00  101
 14  ω   -114.00 -13.00   1.00    9.00    --  -41.43 -57.00  30.00  101
 15  ω    -70.00  32.00   1.00    9.00    --  -41.43  57.00   0.00  102
 16  ω     53.00 178.00   1.00   23.00    --  106.01  15.00-150.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56104
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.778
_diffrn_reflns_theta_min         3.001
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic whiteish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       synthesis
_exptl_crystal_recrystallization_method synthesis
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0759P)²+5.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9132
_reflns_number_total             11646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03322a2.cif
_cod_data_source_block           iprstar_thf_pent
_cod_depositor_comments
'Adding full bibliography for 7717681--7717684.cif.'
_cod_database_code               7717683
_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   0.882
_shelx_estimated_absorpt_t_min   0.825
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C24(H24), C46(H46), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C37(H37),
 C38(H38), C41(H41), C43(H43), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C45(H45A,H45B,H45C)
;
_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 0.30492(3) 0.32495(2) 0.55209(2) 0.02985(11) Uani 1 1 d . . . . .
F1 F 0.34650(16) 0.33478(14) 0.39869(12) 0.0835(8) Uani 1 1 d . . . . .
F2 F 0.28046(18) 0.24736(11) 0.42184(11) 0.0706(6) Uani 1 1 d . . . . .
F3 F 0.21891(18) 0.29681(14) 0.32846(9) 0.0804(7) Uani 1 1 d . . . . .
F4 F 0.2204(2) 0.43201(12) 0.36166(10) 0.0911(9) Uani 1 1 d . . . . .
F5 F 0.0717(2) 0.38270(13) 0.32153(10) 0.0940(9) Uani 1 1 d . . . . .
F6 F 0.0909(2) 0.44177(12) 0.40349(12) 0.0939(9) Uani 1 1 d . . . . .
F7 F 0.12489(15) 0.25533(10) 0.47052(9) 0.0585(5) Uani 1 1 d . . . . .
F8 F 0.0510(2) 0.26945(15) 0.37111(10) 0.0943(9) Uani 1 1 d . . . . .
F9 F 0.02062(16) 0.33521(14) 0.43921(12) 0.0791(7) Uani 1 1 d . . . . .
O1 O 0.23446(16) 0.36724(10) 0.47886(9) 0.0432(5) Uani 1 1 d . . . . .
N1 N 0.38690(14) 0.22081(10) 0.63941(9) 0.0252(4) Uani 1 1 d . . . . .
N2 N 0.44858(15) 0.31148(10) 0.67922(9) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.38161(17) 0.28509(12) 0.62675(11) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.49505(18) 0.26451(12) 0.72318(11) 0.0278(5) Uani 1 1 d . . . . .
H2 H 0.544654 0.271337 0.763146 0.033 Uiso 1 1 calc R U . . .
C3 C 0.45615(18) 0.20720(12) 0.69818(11) 0.0289(5) Uani 1 1 d . . . . .
H3 H 0.472834 0.165838 0.717040 0.035 Uiso 1 1 calc R U . . .
C4 C 0.33297(18) 0.17502(11) 0.59197(11) 0.0265(5) Uani 1 1 d . . . . .
C5 C 0.22845(18) 0.16309(12) 0.58476(11) 0.0281(5) Uani 1 1 d . . . . .
C6 C 0.17742(19) 0.12267(12) 0.53479(12) 0.0316(5) Uani 1 1 d . . . . .
H6 H 0.106706 0.113158 0.529150 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2275(2) 0.09578(13) 0.49279(12) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.33178(19) 0.10772(13) 0.50263(12) 0.0324(5) Uani 1 1 d . . . . .
H8 H 0.366502 0.088718 0.474782 0.039 Uiso 1 1 calc R U . . .
C9 C 0.38660(18) 0.14694(12) 0.55241(11) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.1691(2) 0.05459(17) 0.43757(15) 0.0476(7) Uani 1 1 d . . . . .
H10A H 0.112505 0.032585 0.448956 0.071 Uiso 1 1 calc R U . . .
H10B H 0.215654 0.022444 0.427780 0.071 Uiso 1 1 calc R U . . .
H10C H 0.141089 0.081938 0.400040 0.071 Uiso 1 1 calc R U . . .
C11 C 0.50250(19) 0.15717(14) 0.56701(12) 0.0356(6) Uani 1 1 d . . . . .
H11 H 0.516907 0.200570 0.587667 0.043 Uiso 1 1 calc R U . . .
C12 C 0.54199(19) 0.15973(17) 0.50767(13) 0.0434(7) Uani 1 1 d . . . . .
C13 C 0.5499(2) 0.21866(19) 0.48038(14) 0.0500(8) Uani 1 1 d . . . . .
H13 H 0.527654 0.256541 0.497193 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5906(3) 0.2234(3) 0.42796(16) 0.0679(11) Uani 1 1 d . . . . .
H14 H 0.596058 0.264232 0.409359 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6225(3) 0.1686(3) 0.40380(17) 0.0735(14) Uani 1 1 d . . . . .
H15 H 0.651168 0.171570 0.368748 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6134(3) 0.1099(3) 0.42971(19) 0.0717(13) Uani 1 1 d . . . . .
H16 H 0.633807 0.072163 0.411712 0.086 Uiso 1 1 calc R U . . .
C17 C 0.5745(2) 0.1045(2) 0.48225(16) 0.0567(9) Uani 1 1 d . . . . .
H17 H 0.570107 0.063454 0.500693 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5611(2) 0.10862(16) 0.61628(13) 0.0442(7) Uani 1 1 d . . . . .
C19 C 0.6554(2) 0.1269(2) 0.65762(15) 0.0583(9) Uani 1 1 d . . . . .
H19 H 0.682383 0.168712 0.654254 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7100(3) 0.0841(3) 0.70372(18) 0.0771(13) Uani 1 1 d . . . . .
H20 H 0.774209 0.096938 0.731846 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6725(4) 0.0235(2) 0.7092(2) 0.0825(14) Uani 1 1 d . . . . .
H21 H 0.710465 -0.005541 0.740702 0.099 Uiso 1 1 calc R U . . .
C22 C 0.5795(4) 0.0053(2) 0.6686(2) 0.0848(15) Uani 1 1 d . . . . .
H22 H 0.552921 -0.036572 0.672200 0.102 Uiso 1 1 calc R U . . .
C23 C 0.5243(3) 0.04776(17) 0.62243(17) 0.0642(10) Uani 1 1 d . . . . .
H23 H 0.460070 0.034598 0.594614 0.077 Uiso 1 1 calc R U . . .
C24 C 0.17526(19) 0.19487(13) 0.63053(12) 0.0309(5) Uani 1 1 d . . . . .
H24 H 0.190880 0.242039 0.630421 0.037 Uiso 1 1 calc R U . . .
C25 C 0.2180(2) 0.17217(14) 0.69963(12) 0.0353(6) Uani 1 1 d . . . . .
C26 C 0.2045(2) 0.21117(17) 0.74881(14) 0.0467(7) Uani 1 1 d . . . . .
H26 H 0.169408 0.251220 0.738939 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2419(3) 0.1919(2) 0.81214(15) 0.0604(10) Uani 1 1 d . . . . .
H27 H 0.232397 0.219036 0.845194 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2927(3) 0.1338(2) 0.82755(14) 0.0578(10) Uani 1 1 d . . . . .
H28 H 0.317077 0.120592 0.870909 0.069 Uiso 1 1 calc R U . . .
C29 C 0.3076(3) 0.09522(17) 0.77968(14) 0.0498(8) Uani 1 1 d . . . . .
H29 H 0.343633 0.055541 0.789943 0.060 Uiso 1 1 calc R U . . .
C30 C 0.2698(2) 0.11422(14) 0.71591(12) 0.0394(6) Uani 1 1 d . . . . .
H30 H 0.279881 0.086940 0.683132 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0583(2) 0.18881(14) 0.60846(12) 0.0345(6) Uani 1 1 d . . . . .
C32 C 0.0082(2) 0.13396(15) 0.62211(14) 0.0415(6) Uani 1 1 d . . . . .
H32 H 0.047046 0.099767 0.646409 0.050 Uiso 1 1 calc R U . . .
C33 C -0.0986(2) 0.12943(18) 0.60009(15) 0.0500(8) Uani 1 1 d . . . . .
H33 H -0.132381 0.092178 0.609736 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1560(2) 0.1787(2) 0.56425(15) 0.0572(10) Uani 1 1 d . . . . .
H34 H -0.228730 0.174965 0.548651 0.069 Uiso 1 1 calc R U . . .
C37 C -0.1070(2) 0.2334(2) 0.55133(15) 0.0540(8) Uani 1 1 d . . . . .
H37 H -0.146111 0.267507 0.527095 0.065 Uiso 1 1 calc R U . . .
C38 C -0.0001(2) 0.23849(16) 0.57387(13) 0.0430(7) Uani 1 1 d . . . . .
H38 H 0.033069 0.276522 0.565392 0.052 Uiso 1 1 calc R U . . .
C39 C 0.46637(17) 0.37970(12) 0.68740(10) 0.0261(5) Uani 1 1 d . . . . .
C40 C 0.54588(17) 0.40767(12) 0.66713(11) 0.0272(5) Uani 1 1 d . . . . .
C41 C 0.56066(18) 0.47381(12) 0.67473(11) 0.0298(5) Uani 1 1 d . . . . .
H41 H 0.615108 0.493544 0.661878 0.036 Uiso 1 1 calc R U . . .
C42 C 0.49765(18) 0.51201(12) 0.70074(12) 0.0308(5) Uani 1 1 d . . . . .
C43 C 0.41901(18) 0.48233(12) 0.71990(12) 0.0302(5) Uani 1 1 d . . . . .
H43 H 0.375659 0.508088 0.737566 0.036 Uiso 1 1 calc R U . . .
C44 C 0.40169(17) 0.41616(12) 0.71407(11) 0.0269(5) Uani 1 1 d . . . . .
C45 C 0.5108(2) 0.58446(13) 0.70648(14) 0.0388(6) Uani 1 1 d . . . . .
H45A H 0.530061 0.596760 0.751686 0.058 Uiso 1 1 calc R U . . .
H45B H 0.445927 0.605571 0.684119 0.058 Uiso 1 1 calc R U . . .
H45C H 0.565060 0.597973 0.687340 0.058 Uiso 1 1 calc R U . . .
C46 C 0.31425(18) 0.38460(12) 0.73467(11) 0.0285(5) Uani 1 1 d . . . . .
H46 H 0.321614 0.337058 0.729363 0.034 Uiso 1 1 calc R U . . .
C47 C 0.33113(19) 0.39590(13) 0.80582(12) 0.0332(5) Uani 1 1 d . . . . .
C48 C 0.3005(3) 0.45232(14) 0.82919(13) 0.0442(7) Uani 1 1 d . . . . .
H48 H 0.260876 0.483376 0.800610 0.053 Uiso 1 1 calc R U . . .
C49 C 0.3281(3) 0.46336(17) 0.89500(15) 0.0561(9) Uani 1 1 d . . . . .
H49 H 0.308964 0.502600 0.911160 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3827(3) 0.4176(2) 0.93642(14) 0.0587(10) Uani 1 1 d . . . . .
H50 H 0.401842 0.425645 0.981115 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4098(2) 0.36075(19) 0.91388(15) 0.0537(8) Uani 1 1 d . . . . .
H51 H 0.445759 0.328764 0.942838 0.064 Uiso 1 1 calc R U . . .
C52 C 0.3847(2) 0.34989(15) 0.84892(14) 0.0409(6) Uani 1 1 d . . . . .
H52 H 0.404348 0.310461 0.833383 0.049 Uiso 1 1 calc R U . . .
C53 C 0.20783(18) 0.40266(12) 0.69191(12) 0.0295(5) Uani 1 1 d . . . . .
C54 C 0.19444(19) 0.42342(13) 0.62915(12) 0.0325(5) Uani 1 1 d . . . . .
H54 H 0.253159 0.431358 0.614428 0.039 Uiso 1 1 calc R U . . .
C55 C 0.0969(2) 0.43261(14) 0.58801(14) 0.0402(6) Uani 1 1 d . . . . .
H55 H 0.089347 0.445973 0.545245 0.048 Uiso 1 1 calc R U . . .
C56 C 0.0108(2) 0.42246(17) 0.60885(16) 0.0494(7) Uani 1 1 d . . . . .
H56 H -0.056093 0.428618 0.580608 0.059 Uiso 1 1 calc R U . . .
C57 C 0.0227(2) 0.40322(18) 0.67129(16) 0.0522(8) Uani 1 1 d . . . . .
H57 H -0.036255 0.397054 0.686200 0.063 Uiso 1 1 calc R U . . .
C58 C 0.1201(2) 0.39288(15) 0.71223(14) 0.0412(6) Uani 1 1 d . . . . .
H58 H 0.127027 0.378929 0.754755 0.049 Uiso 1 1 calc R U . . .
C59 C 0.61255(18) 0.36610(12) 0.63681(11) 0.0292(5) Uani 1 1 d . . . . .
H59 H 0.571149 0.326342 0.621355 0.035 Uiso 1 1 calc R U . . .
C60 C 0.62650(19) 0.39881(13) 0.57689(11) 0.0315(5) Uani 1 1 d . . . . .
C61 C 0.5428(2) 0.40048(16) 0.52290(13) 0.0429(7) Uani 1 1 d . . . . .
H61 H 0.480203 0.380382 0.524027 0.051 Uiso 1 1 calc R U . . .
C62 C 0.5485(2) 0.43072(18) 0.46754(14) 0.0511(8) Uani 1 1 d . . . . .
H62 H 0.490604 0.430786 0.430893 0.061 Uiso 1 1 calc R U . . .
C63 C 0.6384(2) 0.46076(18) 0.46560(14) 0.0522(8) Uani 1 1 d . . . . .
H63 H 0.642851 0.481249 0.427474 0.063 Uiso 1 1 calc R U . . .
C64 C 0.7217(2) 0.46104(19) 0.51907(15) 0.0536(8) Uani 1 1 d . . . . .
H64 H 0.783246 0.482635 0.518113 0.064 Uiso 1 1 calc R U . . .
C65 C 0.7161(2) 0.42968(16) 0.57473(13) 0.0428(7) Uani 1 1 d . . . . .
H65 H 0.774144 0.429563 0.611298 0.051 Uiso 1 1 calc R U . . .
C66 C 0.71201(18) 0.34251(13) 0.68419(12) 0.0304(5) Uani 1 1 d . . . . .
C67 C 0.7426(2) 0.36014(14) 0.74813(13) 0.0367(6) Uani 1 1 d . . . . .
H67 H 0.702350 0.390198 0.763756 0.044 Uiso 1 1 calc R U . . .
C68 C 0.8311(2) 0.33448(15) 0.78965(13) 0.0428(6) Uani 1 1 d . . . . .
H68 H 0.851270 0.347449 0.833192 0.051 Uiso 1 1 calc R U . . .
C69 C 0.8898(2) 0.29032(16) 0.76802(14) 0.0455(7) Uani 1 1 d . . . . .
H69 H 0.949917 0.272456 0.796547 0.055 Uiso 1 1 calc R U . . .
C70 C 0.8604(2) 0.27220(17) 0.70438(15) 0.0469(7) Uani 1 1 d . . . . .
H70 H 0.900735 0.242015 0.689037 0.056 Uiso 1 1 calc R U . . .
C71 C 0.7724(2) 0.29792(15) 0.66305(13) 0.0393(6) Uani 1 1 d . . . . .
H71 H 0.752790 0.284968 0.619502 0.047 Uiso 1 1 calc R U . . .
C72 C 0.1854(2) 0.34332(14) 0.42120(12) 0.0382(6) Uani 1 1 d . . . . .
C73 C 0.1403(4) 0.4016(2) 0.37576(17) 0.0711(12) Uani 1 1 d . . . . .
C74 C 0.2573(3) 0.3050(2) 0.39159(16) 0.0585(9) Uani 1 1 d . . . . .
C75 C 0.0941(2) 0.30086(18) 0.42516(14) 0.0501(7) Uani 1 1 d . . . . .
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
8 0 -9 0.0551
-8 0 9 0.0551
3 -4 10 0.0759
-3 4 -10 0.0759
7 3 3 0.0655
-7 -3 -3 0.0655
-3 12 5 0.0661
3 -12 -5 0.0661
7 8 -5 0.0561
-7 -8 5 0.0561
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 C1 177.13(10) . . ?
C72 O1 Cu1 129.70(18) . . ?
C1 N1 C3 111.7(2) . . ?
C1 N1 C4 120.80(19) . . ?
C3 N1 C4 127.1(2) . . ?
C1 N2 C2 111.5(2) . . ?
C1 N2 C39 123.31(19) . . ?
C2 N2 C39 125.22(19) . . ?
N1 C1 Cu1 126.72(17) . . ?
N1 C1 N2 103.79(19) . . ?
N2 C1 Cu1 129.40(18) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.9 . . ?
C2 C3 N1 106.3(2) . . ?
C2 C3 H3 126.9 . . ?
C5 C4 N1 119.3(2) . . ?
C9 C4 N1 118.0(2) . . ?
C9 C4 C5 122.6(2) . . ?
C4 C5 C24 119.6(2) . . ?
C6 C5 C4 117.3(2) . . ?
C6 C5 C24 123.2(2) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.8(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C10 120.5(2) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 C10 120.5(2) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.4(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C11 119.5(2) . . ?
C8 C9 C4 117.9(2) . . ?
C8 C9 C11 122.5(2) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11 106.2 . . ?
C9 C11 C12 114.1(2) . . ?
C12 C11 H11 106.2 . . ?
C18 C11 C9 110.9(2) . . ?
C18 C11 H11 106.2 . . ?
C18 C11 C12 112.5(2) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 C17 119.0(3) . . ?
C17 C12 C11 122.0(3) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C11 118.6(3) . . ?
C23 C18 C11 122.9(3) . . ?
C23 C18 C19 118.5(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 121.1(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C5 C24 H24 106.3 . . ?
C25 C24 C5 113.1(2) . . ?
C25 C24 H24 106.3 . . ?
C31 C24 C5 113.2(2) . . ?
C31 C24 H24 106.3 . . ?
C31 C24 C25 111.0(2) . . ?
C26 C25 C24 119.0(3) . . ?
C30 C25 C24 122.9(2) . . ?
C30 C25 C26 118.1(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.2(3) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 C24 121.5(3) . . ?
C38 C31 C24 119.6(2) . . ?
C38 C31 C32 118.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C37 C34 C33 119.7(3) . . ?
C37 C34 H34 120.2 . . ?
C34 C37 H37 120.0 . . ?
C34 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C31 C38 C37 120.9(3) . . ?
C31 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C40 C39 N2 119.1(2) . . ?
C40 C39 C44 122.2(2) . . ?
C44 C39 N2 118.7(2) . . ?
C39 C40 C59 120.2(2) . . ?
C41 C40 C39 118.0(2) . . ?
C41 C40 C59 121.8(2) . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 C45 121.7(2) . . ?
C43 C42 C41 118.5(2) . . ?
C43 C42 C45 119.8(2) . . ?
C42 C43 H43 118.9 . . ?
C42 C43 C44 122.2(2) . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C46 121.1(2) . . ?
C43 C44 C39 117.5(2) . . ?
C43 C44 C46 121.4(2) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46 106.1 . . ?
C44 C46 C53 113.0(2) . . ?
C47 C46 C44 109.03(19) . . ?
C47 C46 H46 106.1 . . ?
C47 C46 C53 115.6(2) . . ?
C53 C46 H46 106.1 . . ?
C48 C47 C46 122.0(2) . . ?
C48 C47 C52 118.9(3) . . ?
C52 C47 C46 119.0(2) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 120.9(3) . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C46 121.1(2) . . ?
C58 C53 C46 120.8(2) . . ?
C58 C53 C54 117.8(2) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C58 120.5(3) . . ?
C58 C57 H57 119.8 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.9(3) . . ?
C57 C58 H58 119.6 . . ?
C40 C59 H59 105.6 . . ?
C40 C59 C60 110.4(2) . . ?
C40 C59 C66 113.8(2) . . ?
C60 C59 H59 105.6 . . ?
C60 C59 C66 115.1(2) . . ?
C66 C59 H59 105.6 . . ?
C61 C60 C59 118.0(2) . . ?
C65 C60 C59 123.5(2) . . ?
C65 C60 C61 118.3(2) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(3) . . ?
C62 C61 H61 119.3 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.8(3) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(3) . . ?
C65 C64 H64 119.9 . . ?
C60 C65 C64 120.4(3) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C67 C66 C59 123.6(2) . . ?
C67 C66 C71 118.0(2) . . ?
C71 C66 C59 118.3(2) . . ?
C66 C67 H67 119.5 . . ?
C66 C67 C68 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(3) . . ?
C70 C69 H69 120.3 . . ?
C69 C70 H70 119.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H70 119.9 . . ?
C66 C71 H71 119.4 . . ?
C70 C71 C66 121.1(3) . . ?
C70 C71 H71 119.4 . . ?
O1 C72 C73 108.0(2) . . ?
O1 C72 C74 112.3(2) . . ?
O1 C72 C75 110.7(2) . . ?
C74 C72 C73 108.3(3) . . ?
C74 C72 C75 109.9(3) . . ?
C75 C72 C73 107.4(3) . . ?
F4 C73 C72 107.8(3) . . ?
F5 C73 F4 109.6(3) . . ?
F5 C73 C72 112.4(3) . . ?
F6 C73 F4 110.5(3) . . ?
F6 C73 F5 105.9(4) . . ?
F6 C73 C72 110.7(3) . . ?
F1 C74 F2 105.9(3) . . ?
F1 C74 F3 105.0(3) . . ?
F1 C74 C72 111.9(3) . . ?
F2 C74 C72 109.8(3) . . ?
F3 C74 F2 111.0(3) . . ?
F3 C74 C72 112.9(3) . . ?
F7 C75 C72 110.7(2) . . ?
F8 C75 F7 106.1(3) . . ?
F8 C75 C72 113.0(3) . . ?
F9 C75 F7 107.8(3) . . ?
F9 C75 F8 107.2(3) . . ?
F9 C75 C72 111.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.8369(18) . ?
Cu1 C1 1.861(2) . ?
F1 C74 1.325(4) . ?
F2 C74 1.357(5) . ?
F3 C74 1.339(4) . ?
F4 C73 1.359(5) . ?
F5 C73 1.342(4) . ?
F6 C73 1.315(5) . ?
F7 C75 1.346(4) . ?
F8 C75 1.329(4) . ?
F9 C75 1.325(4) . ?
O1 C72 1.342(3) . ?
N1 C1 1.358(3) . ?
N1 C3 1.388(3) . ?
N1 C4 1.442(3) . ?
N2 C1 1.360(3) . ?
N2 C2 1.387(3) . ?
N2 C39 1.437(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.350(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.394(3) . ?
C5 C24 1.531(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(4) . ?
C7 C8 1.388(4) . ?
C7 C10 1.507(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 C11 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.531(4) . ?
C11 C18 1.522(4) . ?
C12 C13 1.375(5) . ?
C12 C17 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 C23 1.375(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.529(4) . ?
C24 C31 1.524(3) . ?
C25 C26 1.394(4) . ?
C25 C30 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(4) . ?
C31 C38 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C37 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(3) . ?
C39 C44 1.399(3) . ?
C40 C41 1.388(4) . ?
C40 C59 1.524(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 C43 1.389(3) . ?
C42 C45 1.513(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(3) . ?
C44 C46 1.524(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.521(3) . ?
C46 C53 1.527(3) . ?
C47 C48 1.384(4) . ?
C47 C52 1.392(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.366(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 C58 1.392(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.383(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.385(4) . ?
C58 H58 0.9500 . ?
C59 H59 1.0000 . ?
C59 C60 1.529(3) . ?
C59 C66 1.529(3) . ?
C60 C61 1.387(4) . ?
C60 C65 1.382(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.380(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.397(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.387(4) . ?
C66 C71 1.394(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.377(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(4) . ?
C71 H71 0.9500 . ?
C72 C73 1.573(5) . ?
C72 C74 1.531(5) . ?
C72 C75 1.537(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C72 C73 -178.9(2) . . . . ?
Cu1 O1 C72 C74 -59.6(3) . . . . ?
Cu1 O1 C72 C75 63.8(3) . . . . ?
O1 C72 C73 F4 72.6(4) . . . . ?
O1 C72 C73 F5 -166.6(3) . . . . ?
O1 C72 C73 F6 -48.3(4) . . . . ?
O1 C72 C74 F1 -43.7(4) . . . . ?
O1 C72 C74 F2 73.6(3) . . . . ?
O1 C72 C74 F3 -161.9(3) . . . . ?
O1 C72 C75 F7 -53.1(3) . . . . ?
O1 C72 C75 F8 -171.9(3) . . . . ?
O1 C72 C75 F9 67.0(3) . . . . ?
N1 C4 C5 C6 174.7(2) . . . . ?
N1 C4 C5 C24 -4.6(3) . . . . ?
N1 C4 C9 C8 -173.8(2) . . . . ?
N1 C4 C9 C11 9.4(3) . . . . ?
N2 C2 C3 N1 0.1(3) . . . . ?
N2 C39 C40 C41 179.1(2) . . . . ?
N2 C39 C40 C59 0.0(3) . . . . ?
N2 C39 C44 C43 -178.4(2) . . . . ?
N2 C39 C44 C46 0.4(3) . . . . ?
C1 N1 C3 C2 0.2(3) . . . . ?
C1 N1 C4 C5 -82.8(3) . . . . ?
C1 N1 C4 C9 93.7(3) . . . . ?
C1 N2 C2 C3 -0.4(3) . . . . ?
C1 N2 C39 C40 -91.9(3) . . . . ?
C1 N2 C39 C44 86.6(3) . . . . ?
C2 N2 C1 Cu1 -176.24(17) . . . . ?
C2 N2 C1 N1 0.5(2) . . . . ?
C2 N2 C39 C40 89.1(3) . . . . ?
C2 N2 C39 C44 -92.4(3) . . . . ?
C3 N1 C1 Cu1 176.42(16) . . . . ?
C3 N1 C1 N2 -0.5(2) . . . . ?
C3 N1 C4 C5 104.3(3) . . . . ?
C3 N1 C4 C9 -79.2(3) . . . . ?
C4 N1 C1 Cu1 2.5(3) . . . . ?
C4 N1 C1 N2 -174.39(19) . . . . ?
C4 N1 C3 C2 173.7(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C4 C5 C24 C25 -64.7(3) . . . . ?
C4 C5 C24 C31 167.9(2) . . . . ?
C4 C9 C11 C12 -147.2(3) . . . . ?
C4 C9 C11 C18 84.4(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
C5 C4 C9 C11 -174.3(2) . . . . ?
C5 C6 C7 C8 2.5(4) . . . . ?
C5 C6 C7 C10 -177.4(3) . . . . ?
C5 C24 C25 C26 157.9(2) . . . . ?
C5 C24 C25 C30 -22.1(3) . . . . ?
C5 C24 C31 C32 84.7(3) . . . . ?
C5 C24 C31 C38 -95.1(3) . . . . ?
C6 C5 C24 C25 116.1(3) . . . . ?
C6 C5 C24 C31 -11.3(3) . . . . ?
C6 C7 C8 C9 -1.5(4) . . . . ?
C7 C8 C9 C4 -1.0(4) . . . . ?
C7 C8 C9 C11 175.8(3) . . . . ?
C8 C9 C11 C12 36.1(4) . . . . ?
C8 C9 C11 C18 -92.3(3) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
C9 C4 C5 C24 179.1(2) . . . . ?
C9 C11 C12 C13 92.5(3) . . . . ?
C9 C11 C12 C17 -90.4(3) . . . . ?
C9 C11 C18 C19 -149.2(3) . . . . ?
C9 C11 C18 C23 29.9(4) . . . . ?
C10 C7 C8 C9 178.4(3) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
C11 C12 C17 C16 -177.5(3) . . . . ?
C11 C18 C19 C20 179.0(3) . . . . ?
C11 C18 C23 C22 -179.1(4) . . . . ?
C12 C11 C18 C19 81.6(3) . . . . ?
C12 C11 C18 C23 -99.4(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C12 C17 C16 -0.5(4) . . . . ?
C13 C14 C15 C16 1.0(5) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C12 1.7(5) . . . . ?
C17 C12 C13 C14 -0.4(4) . . . . ?
C18 C11 C12 C13 -139.9(3) . . . . ?
C18 C11 C12 C17 37.1(4) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C18 C23 C22 0.0(6) . . . . ?
C19 C20 C21 C22 -0.3(7) . . . . ?
C20 C21 C22 C23 0.2(7) . . . . ?
C21 C22 C23 C18 0.0(7) . . . . ?
C23 C18 C19 C20 0.0(5) . . . . ?
C24 C5 C6 C7 178.3(2) . . . . ?
C24 C25 C26 C27 179.7(2) . . . . ?
C24 C25 C30 C29 -179.9(2) . . . . ?
C24 C31 C32 C33 -178.7(2) . . . . ?
C24 C31 C38 C37 178.0(2) . . . . ?
C25 C24 C31 C32 -43.8(3) . . . . ?
C25 C24 C31 C38 136.5(3) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C25 C30 C29 0.0(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -1.2(5) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C31 C24 C25 C26 -73.6(3) . . . . ?
C31 C24 C25 C30 106.3(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C31 C38 C37 -1.8(4) . . . . ?
C32 C33 C34 C37 -1.3(4) . . . . ?
C33 C34 C37 C38 0.6(4) . . . . ?
C34 C37 C38 C31 1.0(4) . . . . ?
C38 C31 C32 C33 1.1(4) . . . . ?
C39 N2 C1 Cu1 4.7(3) . . . . ?
C39 N2 C1 N1 -178.5(2) . . . . ?
C39 N2 C2 C3 178.7(2) . . . . ?
C39 C40 C41 C42 -1.1(3) . . . . ?
C39 C40 C59 C60 134.5(2) . . . . ?
C39 C40 C59 C66 -94.4(3) . . . . ?
C39 C44 C46 C47 120.0(2) . . . . ?
C39 C44 C46 C53 -109.9(2) . . . . ?
C40 C39 C44 C43 0.1(3) . . . . ?
C40 C39 C44 C46 178.9(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C40 C41 C42 C45 -177.4(2) . . . . ?
C40 C59 C60 C61 -72.3(3) . . . . ?
C40 C59 C60 C65 104.1(3) . . . . ?
C40 C59 C66 C67 -3.7(4) . . . . ?
C40 C59 C66 C71 172.4(2) . . . . ?
C41 C40 C59 C60 -44.6(3) . . . . ?
C41 C40 C59 C66 86.5(3) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C39 -0.5(4) . . . . ?
C42 C43 C44 C46 -179.3(2) . . . . ?
C43 C44 C46 C47 -61.2(3) . . . . ?
C43 C44 C46 C53 68.8(3) . . . . ?
C44 C39 C40 C41 0.7(3) . . . . ?
C44 C39 C40 C59 -178.4(2) . . . . ?
C44 C46 C47 C48 83.5(3) . . . . ?
C44 C46 C47 C52 -92.4(3) . . . . ?
C44 C46 C53 C54 23.4(3) . . . . ?
C44 C46 C53 C58 -162.9(2) . . . . ?
C45 C42 C43 C44 178.2(2) . . . . ?
C46 C47 C48 C49 -172.8(3) . . . . ?
C46 C47 C52 C51 174.2(2) . . . . ?
C46 C53 C54 C55 172.4(2) . . . . ?
C46 C53 C58 C57 -173.6(3) . . . . ?
C47 C46 C53 C54 150.1(2) . . . . ?
C47 C46 C53 C58 -36.3(3) . . . . ?
C47 C48 C49 C50 -1.9(5) . . . . ?
C48 C47 C52 C51 -1.8(4) . . . . ?
C48 C49 C50 C51 -0.6(5) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
C50 C51 C52 C47 -0.7(5) . . . . ?
C52 C47 C48 C49 3.1(4) . . . . ?
C53 C46 C47 C48 -45.1(3) . . . . ?
C53 C46 C47 C52 139.0(2) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C54 C53 C58 C57 0.2(4) . . . . ?
C54 C55 C56 C57 0.2(5) . . . . ?
C55 C56 C57 C58 -1.4(5) . . . . ?
C56 C57 C58 C53 1.1(5) . . . . ?
C58 C53 C54 C55 -1.4(4) . . . . ?
C59 C40 C41 C42 178.1(2) . . . . ?
C59 C60 C61 C62 178.2(3) . . . . ?
C59 C60 C65 C64 -177.1(3) . . . . ?
C59 C66 C67 C68 176.6(3) . . . . ?
C59 C66 C71 C70 -176.6(3) . . . . ?
C60 C59 C66 C67 125.1(3) . . . . ?
C60 C59 C66 C71 -58.8(3) . . . . ?
C60 C61 C62 C63 -0.9(5) . . . . ?
C61 C60 C65 C64 -0.7(5) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
C63 C64 C65 C60 -0.8(5) . . . . ?
C65 C60 C61 C62 1.5(5) . . . . ?
C66 C59 C60 C61 157.3(3) . . . . ?
C66 C59 C60 C65 -26.3(4) . . . . ?
C66 C67 C68 C69 -0.7(5) . . . . ?
C67 C66 C71 C70 -0.3(4) . . . . ?
C67 C68 C69 C70 0.7(5) . . . . ?
C68 C69 C70 C71 -0.5(5) . . . . ?
C69 C70 C71 C66 0.3(5) . . . . ?
C71 C66 C67 C68 0.5(4) . . . . ?
C73 C72 C74 F1 75.4(3) . . . . ?
C73 C72 C74 F2 -167.2(3) . . . . ?
C73 C72 C74 F3 -42.7(4) . . . . ?
C73 C72 C75 F7 -170.8(3) . . . . ?
C73 C72 C75 F8 70.3(4) . . . . ?
C73 C72 C75 F9 -50.7(3) . . . . ?
C74 C72 C73 F4 -49.3(3) . . . . ?
C74 C72 C73 F5 71.6(4) . . . . ?
C74 C72 C73 F6 -170.2(3) . . . . ?
C74 C72 C75 F7 71.6(3) . . . . ?
C74 C72 C75 F8 -47.2(4) . . . . ?
C74 C72 C75 F9 -168.3(3) . . . . ?
C75 C72 C73 F4 -167.9(3) . . . . ?
C75 C72 C73 F5 -47.1(4) . . . . ?
C75 C72 C73 F6 71.1(4) . . . . ?
C75 C72 C74 F1 -167.5(3) . . . . ?
C75 C72 C74 F2 -50.2(3) . . . . ?
C75 C72 C74 F3 74.3(4) . . . . ?
