#------------------------------------------------------------------------------
#$Date: 2017-12-11 01:28:22 +0200 (Mon, 11 Dec 2017) $
#$Revision: 204147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/61/4306183.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_4306183
loop_
_publ_author_name
'Brian J. Fox'
'Queena Y. Sun'
'Antonio G. DiPasquale'
'Alexander R. Fox'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
Solution Behavior and Structural Properties of Cu(I) Complexes
Featuringm-Terphenyl Isocyanides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9010
_journal_page_last               9020
_journal_paper_doi               10.1021/ic8010986
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C84 H91 Cu F3 N3 O5 S'
_chemical_formula_weight         1375.20
_chemical_name_common            '[(THF)Cu(CNArMes2)3]OTf'
_chemical_name_systematic
;
 ?
;
_space_group.centring_type       P
_space_group_IT_number           14
_space_group.IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0551(9)
_cell_length_b                   34.396(3)
_cell_length_c                   18.6865(14)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.37
_cell_volume                     7721.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_refln_scan_rate          30
_diffrn_refln_scan_width         0.5
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57955
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  0.9818
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         13644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0364P)²+6.8537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                9169
_reflns_number_total             13644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8010986_si_002_6.cif
_cod_data_source_block           jfig11
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        7721.4(10)
_cod_database_code               4306183
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2654(3) 0.13860(8) 0.33163(18) 0.0235(8) Uani 1 1 d . . .
C2 C 0.4364(3) 0.09303(9) 0.23156(16) 0.0218(7) Uani 1 1 d . . .
C3 C 0.2896(3) 0.16777(9) 0.16455(17) 0.0211(7) Uani 1 1 d . . .
C4 C 0.1897(3) 0.13951(9) 0.45531(16) 0.0207(7) Uani 1 1 d . . .
C5 C 0.1505(3) 0.17430(9) 0.48270(16) 0.0202(7) Uani 1 1 d . . .
C6 C 0.1105(3) 0.17276(10) 0.55032(17) 0.0256(8) Uani 1 1 d . . .
H6 H 0.0839 0.1958 0.5711 0.031 Uiso 1 1 calc R . .
C7 C 0.1090(3) 0.13802(9) 0.58790(17) 0.0283(8) Uani 1 1 d . . .
H7 H 0.0805 0.1375 0.6338 0.034 Uiso 1 1 calc R . .
C8 C 0.1487(3) 0.10395(10) 0.55924(17) 0.0283(8) Uani 1 1 d . . .
H8 H 0.1469 0.0804 0.5856 0.034 Uiso 1 1 calc R . .
C9 C 0.1914(3) 0.10406(9) 0.49196(17) 0.0233(7) Uani 1 1 d . . .
C10 C 0.1573(3) 0.21179(9) 0.44273(16) 0.0217(7) Uani 1 1 d . . .
C11 C 0.0790(3) 0.22139(9) 0.38618(17) 0.0231(7) Uani 1 1 d . . .
C12 C 0.0859(3) 0.25767(9) 0.35304(17) 0.0285(8) Uani 1 1 d . . .
H12 H 0.0326 0.2643 0.3147 0.034 Uiso 1 1 calc R . .
C13 C 0.1688(3) 0.28429(10) 0.37480(19) 0.0324(9) Uani 1 1 d . . .
C14 C 0.2486(3) 0.27338(10) 0.42930(19) 0.0314(9) Uani 1 1 d . . .
H14 H 0.3077 0.2908 0.4432 0.038 Uiso 1 1 calc R . .
C15 C 0.2437(3) 0.23758(9) 0.46398(18) 0.0259(8) Uani 1 1 d . . .
C16 C -0.0126(3) 0.19351(10) 0.36047(18) 0.0313(8) Uani 1 1 d . . .
H16A H 0.0127 0.1772 0.3220 0.047 Uiso 1 1 calc R . .
H16B H -0.0786 0.2082 0.3423 0.047 Uiso 1 1 calc R . .
H16C H -0.0312 0.1770 0.4005 0.047 Uiso 1 1 calc R . .
C17 C 0.1710(4) 0.32450(10) 0.3419(2) 0.0462(11) Uani 1 1 d . . .
H17A H 0.1350 0.3238 0.2929 0.069 Uiso 1 1 calc R . .
H17B H 0.2483 0.3331 0.3406 0.069 Uiso 1 1 calc R . .
H17C H 0.1311 0.3427 0.3709 0.069 Uiso 1 1 calc R . .
C18 C 0.3315(3) 0.22704(10) 0.5231(2) 0.0363(9) Uani 1 1 d . . .
H18A H 0.2983 0.2269 0.5692 0.054 Uiso 1 1 calc R . .
H18B H 0.3918 0.2462 0.5246 0.054 Uiso 1 1 calc R . .
H18C H 0.3613 0.2012 0.5138 0.054 Uiso 1 1 calc R . .
C19 C 0.2401(3) 0.06821(9) 0.46123(16) 0.0224(7) Uani 1 1 d . . .
C20 C 0.1696(3) 0.03788(9) 0.43538(17) 0.0252(8) Uani 1 1 d . . .
C21 C 0.2171(3) 0.00489(9) 0.40719(17) 0.0279(8) Uani 1 1 d . . .
H21 H 0.1699 -0.0156 0.3893 0.033 Uiso 1 1 calc R . .
C22 C 0.3314(3) 0.00110(10) 0.40448(17) 0.0280(8) Uani 1 1 d . . .
C23 C 0.3991(3) 0.03154(10) 0.43052(18) 0.0297(8) Uani 1 1 d . . .
H23 H 0.4774 0.0294 0.4289 0.036 Uiso 1 1 calc R . .
C24 C 0.3554(3) 0.06502(9) 0.45884(17) 0.0260(8) Uani 1 1 d . . .
C25 C 0.0444(3) 0.04068(10) 0.4359(2) 0.0362(9) Uani 1 1 d . . .
H25A H 0.0096 0.0186 0.4097 0.054 Uiso 1 1 calc R . .
H25B H 0.0185 0.0650 0.4127 0.054 Uiso 1 1 calc R . .
H25C H 0.0241 0.0403 0.4856 0.054 Uiso 1 1 calc R . .
C26 C 0.3816(3) -0.03495(10) 0.3735(2) 0.0391(10) Uani 1 1 d . . .
H26A H 0.3377 -0.0578 0.3848 0.059 Uiso 1 1 calc R . .
H26B H 0.4583 -0.0381 0.3944 0.059 Uiso 1 1 calc R . .
H26C H 0.3813 -0.0322 0.3213 0.059 Uiso 1 1 calc R . .
C27 C 0.4335(3) 0.09708(10) 0.4871(2) 0.0381(9) Uani 1 1 d . . .
H27A H 0.5107 0.0880 0.4877 0.057 Uiso 1 1 calc R . .
H27B H 0.4170 0.1040 0.5360 0.057 Uiso 1 1 calc R . .
H27C H 0.4234 0.1199 0.4560 0.057 Uiso 1 1 calc R . .
C28 C 0.5780(3) 0.04355(8) 0.19321(16) 0.0195(7) Uani 1 1 d . . .
C29 C 0.6812(3) 0.03810(9) 0.23154(16) 0.0204(7) Uani 1 1 d . . .
C30 C 0.7543(3) 0.01183(9) 0.20288(17) 0.0238(7) Uani 1 1 d . . .
H30 H 0.8248 0.0069 0.2278 0.029 Uiso 1 1 calc R . .
C31 C 0.7250(3) -0.00711(10) 0.13847(18) 0.0290(8) Uani 1 1 d . . .
H31 H 0.7764 -0.0243 0.1190 0.035 Uiso 1 1 calc R . .
C32 C 0.6210(3) -0.00108(9) 0.10217(17) 0.0272(8) Uani 1 1 d . . .
H32 H 0.6021 -0.0144 0.0583 0.033 Uiso 1 1 calc R . .
C33 C 0.5442(3) 0.02400(9) 0.12899(16) 0.0222(7) Uani 1 1 d . . .
C34 C 0.7114(2) 0.05782(9) 0.30157(16) 0.0188(7) Uani 1 1 d . . .
C35 C 0.7327(3) 0.09807(9) 0.30570(17) 0.0212(7) Uani 1 1 d . . .
C36 C 0.7639(3) 0.11457(9) 0.37217(17) 0.0253(8) Uani 1 1 d . . .
H36 H 0.7792 0.1417 0.3747 0.030 Uiso 1 1 calc R . .
C37 C 0.7735(3) 0.09291(9) 0.43478(18) 0.0271(8) Uani 1 1 d . . .
C38 C 0.7509(3) 0.05344(9) 0.42976(17) 0.0249(8) Uani 1 1 d . . .
H38 H 0.7561 0.0383 0.4724 0.030 Uiso 1 1 calc R . .
C39 C 0.7210(2) 0.03534(9) 0.36468(16) 0.0210(7) Uani 1 1 d . . .
C40 C 0.7242(3) 0.12384(9) 0.23968(17) 0.0301(8) Uani 1 1 d . . .
H40A H 0.6533 0.1379 0.2367 0.045 Uiso 1 1 calc R . .
H40B H 0.7281 0.1078 0.1967 0.045 Uiso 1 1 calc R . .
H40C H 0.7858 0.1425 0.2429 0.045 Uiso 1 1 calc R . .
C41 C 0.8094(3) 0.11137(11) 0.50660(19) 0.0436(10) Uani 1 1 d . . .
H41A H 0.8758 0.1274 0.5021 0.065 Uiso 1 1 calc R . .
H41B H 0.8266 0.0910 0.5424 0.065 Uiso 1 1 calc R . .
H41C H 0.7491 0.1277 0.5218 0.065 Uiso 1 1 calc R . .
C42 C 0.6994(3) -0.00816(9) 0.36272(18) 0.0308(8) Uani 1 1 d . . .
H42A H 0.7632 -0.0215 0.3446 0.046 Uiso 1 1 calc R . .
H42B H 0.6323 -0.0136 0.3310 0.046 Uiso 1 1 calc R . .
H42C H 0.6888 -0.0174 0.4113 0.046 Uiso 1 1 calc R . .
C43 C 0.4291(3) 0.02876(9) 0.09441(16) 0.0218(7) Uani 1 1 d . . .
C44 C 0.3509(3) -0.00123(10) 0.10036(17) 0.0258(8) Uani 1 1 d . . .
C45 C 0.2425(3) 0.00456(10) 0.07139(18) 0.0324(9) Uani 1 1 d . . .
H45 H 0.1896 -0.0156 0.0754 0.039 Uiso 1 1 calc R . .
C46 C 0.2084(3) 0.03878(11) 0.03669(18) 0.0320(9) Uani 1 1 d . . .
C47 C 0.2871(3) 0.06741(10) 0.02972(18) 0.0300(8) Uani 1 1 d . . .
H47 H 0.2654 0.0908 0.0053 0.036 Uiso 1 1 calc R . .
C48 C 0.3971(3) 0.06310(9) 0.05735(17) 0.0253(8) Uani 1 1 d . . .
C49 C 0.3839(3) -0.03891(10) 0.1380(2) 0.0375(9) Uani 1 1 d . . .
H49A H 0.3173 -0.0547 0.1430 0.056 Uiso 1 1 calc R . .
H49B H 0.4203 -0.0332 0.1857 0.056 Uiso 1 1 calc R . .
H49C H 0.4354 -0.0532 0.1098 0.056 Uiso 1 1 calc R . .
C50 C 0.0888(3) 0.04439(12) 0.0072(2) 0.0503(11) Uani 1 1 d . . .
H50A H 0.0709 0.0722 0.0062 0.075 Uiso 1 1 calc R . .
H50B H 0.0393 0.0308 0.0379 0.075 Uiso 1 1 calc R . .
H50C H 0.0786 0.0338 -0.0416 0.075 Uiso 1 1 calc R . .
C51 C 0.4805(3) 0.09481(10) 0.04673(19) 0.0369(9) Uani 1 1 d . . .
H51A H 0.4541 0.1108 0.0053 0.055 Uiso 1 1 calc R . .
H51B H 0.5523 0.0831 0.0381 0.055 Uiso 1 1 calc R . .
H51C H 0.4892 0.1111 0.0898 0.055 Uiso 1 1 calc R . .
C52 C 0.2484(3) 0.22129(9) 0.07024(17) 0.0243(8) Uani 1 1 d . . .
C53 C 0.1493(3) 0.22097(9) 0.02642(17) 0.0269(8) Uani 1 1 d . . .
C54 C 0.1341(3) 0.25124(11) -0.02342(19) 0.0383(9) Uani 1 1 d . . .
H54 H 0.0677 0.2522 -0.0545 0.046 Uiso 1 1 calc R . .
C55 C 0.2137(3) 0.27980(11) -0.0284(2) 0.0482(11) Uani 1 1 d . . .
H55 H 0.2011 0.3002 -0.0625 0.058 Uiso 1 1 calc R . .
C56 C 0.3116(3) 0.27892(10) 0.0159(2) 0.0413(10) Uani 1 1 d . . .
H56 H 0.3660 0.2986 0.0116 0.050 Uiso 1 1 calc R . .
C57 C 0.3311(3) 0.24955(10) 0.06656(18) 0.0286(8) Uani 1 1 d . . .
C58 C 0.0619(3) 0.19059(9) 0.02997(17) 0.0236(7) Uani 1 1 d . . .
C59 C -0.0076(3) 0.19052(9) 0.08693(17) 0.0243(7) Uani 1 1 d . . .
C60 C -0.0951(3) 0.16378(10) 0.08456(19) 0.0308(8) Uani 1 1 d . . .
H60 H -0.1432 0.1637 0.1223 0.037 Uiso 1 1 calc R . .
C61 C -0.1138(3) 0.13736(10) 0.0286(2) 0.0338(9) Uani 1 1 d . . .
C62 C -0.0418(3) 0.13740(10) -0.02558(19) 0.0336(9) Uani 1 1 d . . .
H62 H -0.0530 0.1191 -0.0636 0.040 Uiso 1 1 calc R . .
C63 C 0.0458(3) 0.16340(10) -0.02579(18) 0.0288(8) Uani 1 1 d . . .
C64 C 0.0102(3) 0.21813(10) 0.14947(18) 0.0326(9) Uani 1 1 d . . .
H64A H -0.0582 0.2199 0.1742 0.049 Uiso 1 1 calc R . .
H64B H 0.0295 0.2439 0.1319 0.049 Uiso 1 1 calc R . .
H64C H 0.0709 0.2085 0.1830 0.049 Uiso 1 1 calc R . .
C65 C -0.2100(3) 0.10883(12) 0.0271(2) 0.0519(11) Uani 1 1 d . . .
H65A H -0.2437 0.1062 -0.0222 0.078 Uiso 1 1 calc R . .
H65B H -0.2660 0.1184 0.0580 0.078 Uiso 1 1 calc R . .
H65C H -0.1826 0.0834 0.0446 0.078 Uiso 1 1 calc R . .
C66 C 0.1238(3) 0.16166(11) -0.08527(19) 0.0456(10) Uani 1 1 d . . .
H66A H 0.1097 0.1378 -0.1132 0.068 Uiso 1 1 calc R . .
H66B H 0.2010 0.1618 -0.0643 0.068 Uiso 1 1 calc R . .
H66C H 0.1109 0.1843 -0.1168 0.068 Uiso 1 1 calc R . .
C67 C 0.4360(3) 0.24861(9) 0.11568(18) 0.0267(8) Uani 1 1 d . . .
C68 C 0.4455(3) 0.27137(10) 0.1779(2) 0.0341(9) Uani 1 1 d . . .
C69 C 0.5442(3) 0.26986(11) 0.2217(2) 0.0393(10) Uani 1 1 d . . .
H69 H 0.5516 0.2857 0.2635 0.047 Uiso 1 1 calc R . .
C70 C 0.6324(3) 0.24607(10) 0.20681(19) 0.0317(8) Uani 1 1 d . . .
C71 C 0.6204(3) 0.22388(9) 0.14464(19) 0.0297(8) Uani 1 1 d . . .
H71 H 0.6803 0.2077 0.1332 0.036 Uiso 1 1 calc R . .
C72 C 0.5239(3) 0.22448(9) 0.09858(18) 0.0273(8) Uani 1 1 d . . .
C73 C 0.3516(3) 0.29746(12) 0.1970(2) 0.0573(12) Uani 1 1 d . . .
H73A H 0.2885 0.2815 0.2091 0.086 Uiso 1 1 calc R . .
H73B H 0.3285 0.3142 0.1560 0.086 Uiso 1 1 calc R . .
H73C H 0.3769 0.3136 0.2384 0.086 Uiso 1 1 calc R . .
C74 C 0.7383(3) 0.24462(12) 0.2557(2) 0.0486(11) Uani 1 1 d . . .
H74A H 0.7928 0.2627 0.2382 0.073 Uiso 1 1 calc R . .
H74B H 0.7685 0.2182 0.2564 0.073 Uiso 1 1 calc R . .
H74C H 0.7224 0.2521 0.3045 0.073 Uiso 1 1 calc R . .
C75 C 0.5154(3) 0.20072(10) 0.03053(19) 0.0357(9) Uani 1 1 d . . .
H75A H 0.5820 0.1845 0.0290 0.054 Uiso 1 1 calc R . .
H75B H 0.5091 0.2181 -0.0111 0.054 Uiso 1 1 calc R . .
H75C H 0.4494 0.1840 0.0295 0.054 Uiso 1 1 calc R . .
C76 C 0.1778(3) 0.05169(9) 0.24025(19) 0.0303(8) Uani 1 1 d . . .
H76A H 0.1976 0.0552 0.2923 0.036 Uiso 1 1 calc R . .
H76B H 0.2289 0.0323 0.2217 0.036 Uiso 1 1 calc R . .
C77 C 0.0599(3) 0.03885(12) 0.2267(3) 0.0617(14) Uani 1 1 d . . .
H77A H 0.0515 0.0209 0.1851 0.074 Uiso 1 1 calc R . .
H77B H 0.0349 0.0253 0.2693 0.074 Uiso 1 1 calc R . .
C78 C -0.0044(4) 0.07403(12) 0.2119(3) 0.0752(17) Uani 1 1 d . . .
H78A H -0.0334 0.0841 0.2563 0.090 Uiso 1 1 calc R . .
H78B H -0.0679 0.0690 0.1760 0.090 Uiso 1 1 calc R . .
C79 C 0.0751(3) 0.10254(11) 0.1830(2) 0.0464(11) Uani 1 1 d . . .
H79A H 0.0620 0.1045 0.1301 0.056 Uiso 1 1 calc R . .
H79B H 0.0655 0.1286 0.2041 0.056 Uiso 1 1 calc R . .
C80 C 0.9157(5) 0.35279(17) 0.1860(3) 0.096(2) Uani 1 1 d . . .
H80A H 0.8602 0.3474 0.1452 0.115 Uiso 1 1 calc R . .
H80B H 0.9910 0.3524 0.1685 0.115 Uiso 1 1 calc R . .
C81 C 0.8929(7) 0.39188(18) 0.2199(4) 0.147(4) Uani 1 1 d . . .
H81A H 0.9577 0.4093 0.2175 0.176 Uiso 1 1 calc R . .
H81B H 0.8271 0.4044 0.1942 0.176 Uiso 1 1 calc R . .
C82 C 0.8722(5) 0.38443(15) 0.2957(4) 0.105(2) Uani 1 1 d . . .
H82A H 0.8086 0.3999 0.3102 0.126 Uiso 1 1 calc R . .
H82B H 0.9389 0.3902 0.3285 0.126 Uiso 1 1 calc R . .
C83 C 0.8460(5) 0.34188(13) 0.2944(3) 0.0784(16) Uani 1 1 d . . .
H83A H 0.8678 0.3300 0.3417 0.094 Uiso 1 1 calc R . .
H83B H 0.7653 0.3377 0.2827 0.094 Uiso 1 1 calc R . .
C84 C 1.1217(3) -0.08194(11) 0.2500(2) 0.0401(10) Uani 1 1 d . . .
N1 N 0.2308(2) 0.14019(7) 0.38697(14) 0.0195(6) Uani 1 1 d . . .
N2 N 0.5025(2) 0.06993(7) 0.21987(13) 0.0197(6) Uani 1 1 d . . .
N3 N 0.2688(2) 0.19122(7) 0.12136(14) 0.0218(6) Uani 1 1 d . . .
O1 O 0.18460(18) 0.08809(6) 0.20270(12) 0.0267(5) Uani 1 1 d . . .
O2 O 0.9078(2) 0.32515(8) 0.24069(16) 0.0605(8) Uani 1 1 d . . .
O3 O 0.9515(2) -0.05862(8) 0.17142(14) 0.0534(8) Uani 1 1 d . . .
O4 O 0.9327(3) -0.11586(8) 0.24540(14) 0.0620(9) Uani 1 1 d . . .
O5 O 0.9514(2) -0.05158(8) 0.30106(14) 0.0501(7) Uani 1 1 d . . .
F1 F 1.17278(18) -0.04753(7) 0.24712(12) 0.0537(6) Uani 1 1 d . . .
F2 F 1.1555(2) -0.09854(7) 0.31231(13) 0.0661(7) Uani 1 1 d . . .
F3 F 1.1558(2) -0.10394(7) 0.19737(13) 0.0624(7) Uani 1 1 d . . .
S1 S 0.97044(8) -0.07616(3) 0.24098(5) 0.0372(2) Uani 1 1 d . . .
Cu1 Cu 0.31606(3) 0.129136(11) 0.23782(2) 0.02097(11) 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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
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
N1 C1 Cu1 172.6(3) . . ?
N2 C2 Cu1 171.7(3) . . ?
N3 C3 Cu1 176.9(3) . . ?
C5 C4 C9 124.0(3) . . ?
C5 C4 N1 118.2(3) . . ?
C9 C4 N1 117.8(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C10 121.6(3) . . ?
C4 C5 C10 121.4(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C4 C9 C8 116.9(3) . . ?
C4 C9 C19 121.3(3) . . ?
C8 C9 C19 121.8(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 C5 121.3(3) . . ?
C15 C10 C5 118.3(3) . . ?
C10 C11 C12 119.0(3) . . ?
C10 C11 C16 121.4(3) . . ?
C12 C11 C16 119.6(3) . . ?
C13 C12 C11 121.7(3) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C17 121.3(3) . . ?
C14 C13 C17 120.5(3) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 119.1(3) . . ?
C14 C15 C18 119.9(3) . . ?
C10 C15 C18 121.0(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 120.3(3) . . ?
C24 C19 C9 119.9(3) . . ?
C20 C19 C9 119.7(3) . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C25 119.7(3) . . ?
C19 C20 C25 121.7(3) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C26 120.5(3) . . ?
C21 C22 C26 121.3(3) . . ?
C22 C23 C24 121.9(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C19 119.1(3) . . ?
C23 C24 C27 119.5(3) . . ?
C19 C24 C27 121.5(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N2 118.8(3) . . ?
C29 C28 C33 123.8(3) . . ?
N2 C28 C33 117.4(3) . . ?
C28 C29 C30 116.9(3) . . ?
C28 C29 C34 122.1(3) . . ?
C30 C29 C34 120.9(3) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C28 116.8(3) . . ?
C32 C33 C43 122.4(3) . . ?
C28 C33 C43 120.7(3) . . ?
C39 C34 C35 119.5(3) . . ?
C39 C34 C29 118.9(3) . . ?
C35 C34 C29 121.6(3) . . ?
C36 C35 C34 119.0(3) . . ?
C36 C35 C40 118.9(3) . . ?
C34 C35 C40 122.0(3) . . ?
C37 C36 C35 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C36 C37 C38 117.9(3) . . ?
C36 C37 C41 121.4(3) . . ?
C38 C37 C41 120.7(3) . . ?
C37 C38 C39 122.3(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 119.1(3) . . ?
C38 C39 C42 119.7(3) . . ?
C34 C39 C42 121.3(3) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 119.8(3) . . ?
C48 C43 C33 120.9(3) . . ?
C44 C43 C33 119.4(3) . . ?
C45 C44 C43 118.6(3) . . ?
C45 C44 C49 120.5(3) . . ?
C43 C44 C49 120.9(3) . . ?
C44 C45 C46 122.5(3) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C47 C46 C45 117.9(3) . . ?
C47 C46 C50 121.1(3) . . ?
C45 C46 C50 121.0(3) . . ?
C46 C47 C48 122.0(3) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C43 119.1(3) . . ?
C47 C48 C51 120.0(3) . . ?
C43 C48 C51 120.9(3) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 123.9(3) . . ?
C53 C52 N3 119.0(3) . . ?
C57 C52 N3 117.1(3) . . ?
C52 C53 C54 116.4(3) . . ?
C52 C53 C58 123.7(3) . . ?
C54 C53 C58 119.9(3) . . ?
C55 C54 C53 121.4(3) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 120.7(3) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 117.2(3) . . ?
C56 C57 C67 121.3(3) . . ?
C52 C57 C67 121.6(3) . . ?
C63 C58 C59 120.4(3) . . ?
C63 C58 C53 119.4(3) . . ?
C59 C58 C53 120.1(3) . . ?
C60 C59 C58 118.2(3) . . ?
C60 C59 C64 119.9(3) . . ?
C58 C59 C64 122.0(3) . . ?
C61 C60 C59 122.0(3) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C62 C61 C60 118.5(3) . . ?
C62 C61 C65 120.7(3) . . ?
C60 C61 C65 120.9(3) . . ?
C63 C62 C61 121.8(3) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C58 119.2(3) . . ?
C62 C63 C66 119.8(3) . . ?
C58 C63 C66 121.0(3) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 120.6(3) . . ?
C68 C67 C57 120.3(3) . . ?
C72 C67 C57 119.2(3) . . ?
C69 C68 C67 118.5(3) . . ?
C69 C68 C73 120.3(3) . . ?
C67 C68 C73 121.2(3) . . ?
C68 C69 C70 122.5(3) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C71 C70 C69 117.6(3) . . ?
C71 C70 C74 120.9(3) . . ?
C69 C70 C74 121.5(3) . . ?
C70 C71 C72 122.3(3) . . ?
C70 C71 H71 118.8 . . ?
C72 C71 H71 118.8 . . ?
C71 C72 C67 118.5(3) . . ?
C71 C72 C75 120.7(3) . . ?
C67 C72 C75 120.8(3) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O1 C76 C77 105.5(3) . . ?
O1 C76 H76A 110.7 . . ?
C77 C76 H76A 110.7 . . ?
O1 C76 H76B 110.7 . . ?
C77 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C78 C77 C76 105.8(3) . . ?
C78 C77 H77A 110.6 . . ?
C76 C77 H77A 110.6 . . ?
C78 C77 H77B 110.6 . . ?
C76 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
C77 C78 C79 105.4(3) . . ?
C77 C78 H78A 110.7 . . ?
C79 C78 H78A 110.7 . . ?
C77 C78 H78B 110.7 . . ?
C79 C78 H78B 110.7 . . ?
H78A C78 H78B 108.8 . . ?
O1 C79 C78 106.5(3) . . ?
O1 C79 H79A 110.4 . . ?
C78 C79 H79A 110.4 . . ?
O1 C79 H79B 110.4 . . ?
C78 C79 H79B 110.4 . . ?
H79A C79 H79B 108.6 . . ?
O2 C80 C81 105.7(5) . . ?
O2 C80 H80A 110.6 . . ?
C81 C80 H80A 110.6 . . ?
O2 C80 H80B 110.6 . . ?
C81 C80 H80B 110.6 . . ?
H80A C80 H80B 108.7 . . ?
C82 C81 C80 107.2(4) . . ?
C82 C81 H81A 110.3 . . ?
C80 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C80 C81 H81B 110.3 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 C83 101.9(5) . . ?
C81 C82 H82A 111.4 . . ?
C83 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
C83 C82 H82B 111.4 . . ?
H82A C82 H82B 109.3 . . ?
O2 C83 C82 106.6(4) . . ?
O2 C83 H83A 110.4 . . ?
C82 C83 H83A 110.4 . . ?
O2 C83 H83B 110.4 . . ?
C82 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
F2 C84 F3 108.1(3) . . ?
F2 C84 F1 107.8(3) . . ?
F3 C84 F1 107.6(3) . . ?
F2 C84 S1 110.9(3) . . ?
F3 C84 S1 111.1(3) . . ?
F1 C84 S1 111.1(2) . . ?
C1 N1 C4 176.3(3) . . ?
C2 N2 C28 170.1(3) . . ?
C3 N3 C52 176.7(3) . . ?
C79 O1 C76 109.8(2) . . ?
C79 O1 Cu1 119.0(2) . . ?
C76 O1 Cu1 119.00(19) . . ?
C80 O2 C83 108.1(4) . . ?
O3 S1 O5 115.86(17) . . ?
O3 S1 O4 115.00(18) . . ?
O5 S1 O4 116.07(16) . . ?
O3 S1 C84 102.22(17) . . ?
O5 S1 C84 102.39(17) . . ?
O4 S1 C84 102.06(19) . . ?
C3 Cu1 C2 119.14(13) . . ?
C3 Cu1 C1 119.04(13) . . ?
C2 Cu1 C1 117.50(13) . . ?
C3 Cu1 O1 99.21(11) . . ?
C2 Cu1 O1 95.54(11) . . ?
C1 Cu1 O1 96.06(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.148(4) . ?
C1 Cu1 1.931(3) . ?
C2 N2 1.159(4) . ?
C2 Cu1 1.921(3) . ?
C3 N3 1.154(4) . ?
C3 Cu1 1.916(3) . ?
C4 C5 1.399(4) . ?
C4 C9 1.398(4) . ?
C4 N1 1.408(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.496(4) . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9500 . ?
C9 C19 1.501(4) . ?
C10 C11 1.396(4) . ?
C10 C15 1.400(4) . ?
C11 C12 1.399(4) . ?
C11 C16 1.510(4) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C17 1.515(5) . ?
C14 C15 1.395(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.508(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.399(4) . ?
C19 C20 1.406(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.513(4) . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(5) . ?
C22 C26 1.516(4) . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C27 1.516(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.396(4) . ?
C28 N2 1.406(4) . ?
C28 C33 1.406(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.492(4) . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C43 1.490(4) . ?
C34 C39 1.407(4) . ?
C34 C35 1.409(4) . ?
C35 C36 1.389(4) . ?
C35 C40 1.516(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 C41 1.515(5) . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C42 1.519(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.407(4) . ?
C43 C44 1.408(4) . ?
C44 C45 1.387(5) . ?
C44 C49 1.512(4) . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(5) . ?
C46 C50 1.513(5) . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
C48 C51 1.508(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.391(5) . ?
C52 C57 1.399(4) . ?
C52 N3 1.416(4) . ?
C53 C54 1.399(4) . ?
C53 C58 1.489(4) . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.392(4) . ?
C56 H56 0.9500 . ?
C57 C67 1.499(5) . ?
C58 C63 1.401(4) . ?
C58 C59 1.409(4) . ?
C59 C60 1.397(5) . ?
C59 C64 1.507(4) . ?
C60 C61 1.389(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.387(5) . ?
C61 C65 1.519(5) . ?
C62 C63 1.385(5) . ?
C62 H62 0.9500 . ?
C63 C66 1.515(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.398(5) . ?
C67 C72 1.404(4) . ?
C68 C69 1.387(5) . ?
C68 C73 1.511(5) . ?
C69 C70 1.389(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(5) . ?
C70 C74 1.508(5) . ?
C71 C72 1.388(5) . ?
C71 H71 0.9500 . ?
C72 C75 1.508(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 O1 1.441(4) . ?
C76 C77 1.490(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.451(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.502(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O1 1.429(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O2 1.404(5) . ?
C80 C81 1.521(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.480(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.497(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O2 1.420(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 F2 1.331(4) . ?
C84 F3 1.332(4) . ?
C84 F1 1.337(4) . ?
C84 S1 1.828(4) . ?
O1 Cu1 2.182(2) . ?
O3 S1 1.434(3) . ?
O4 S1 1.444(3) . ?
O5 S1 1.439(3) . ?
