#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:05:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179361 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/58/4325836.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_4325836
loop_
_publ_author_name
'Julia M. Stauber'
'Andrew L. Wadler'
'Curtis E. Moore'
'Arnold L. Rheingold'
'Joshua S. Figueroa'
_publ_section_title
;
 Coordination Properties of 2,5-Dimesitylpyridine: An Encumbering and
 Versatile Ligand for Transition-Metal Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7309
_journal_page_last               7316
_journal_paper_doi               10.1021/ic201205p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C57 H59 Cu F6 N2 O6 S2'
_chemical_formula_weight         1109.72
_chemical_name_common            Cu(OTf)2(2,5-Mes2py)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.256(3)
_cell_angle_beta                 90.538(3)
_cell_angle_gamma                105.233(3)
_cell_formula_units_Z            2
_cell_length_a                   11.750(3)
_cell_length_b                   13.467(3)
_cell_length_c                   17.713(4)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.87
_cell_volume                     2701.7(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1414
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18906
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       Block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0730
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.6157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                5520
_reflns_number_total             9851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201205p_si_002_4.cif
_cod_data_source_block           JFig467
_cod_original_cell_volume        2701.7(10)
_cod_database_code               4325836
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.06802(5) 0.06332(5) 0.26933(4) 0.02821(19) Uani 1 1 d .
S1 S 0.33676(11) 0.10373(11) 0.33684(8) 0.0315(3) Uani 1 1 d .
S2 S 0.07952(12) -0.15821(10) 0.19332(8) 0.0333(3) Uani 1 1 d .
F1 F 0.3049(3) -0.0560(2) 0.4229(2) 0.0592(10) Uani 1 1 d .
F2 F 0.3268(3) 0.0883(3) 0.48398(19) 0.0501(9) Uani 1 1 d .
F3 F 0.4768(3) 0.0512(3) 0.4332(2) 0.0545(10) Uani 1 1 d .
F4 F 0.2896(3) -0.1782(3) 0.2290(2) 0.0586(10) Uani 1 1 d .
F5 F 0.1675(3) -0.1998(3) 0.3201(2) 0.0580(10) Uani 1 1 d .
F6 F 0.1508(3) -0.3175(2) 0.2316(2) 0.0582(10) Uani 1 1 d .
O1 O 0.2069(3) 0.0843(3) 0.3389(2) 0.0381(9) Uani 1 1 d .
O2 O 0.3973(3) 0.2097(3) 0.3499(2) 0.0432(10) Uani 1 1 d .
O3 O 0.3786(3) 0.0478(3) 0.2775(2) 0.0424(10) Uani 1 1 d .
O4 O 0.1171(3) -0.0507(3) 0.2214(2) 0.0388(10) Uani 1 1 d .
O5 O -0.0358(3) -0.2111(3) 0.2176(2) 0.0499(11) Uani 1 1 d .
O6 O 0.1063(3) -0.1717(3) 0.1155(2) 0.0465(10) Uani 1 1 d .
N1 N -0.0397(3) 0.0680(3) 0.1826(2) 0.0270(10) Uani 1 1 d .
N2 N 0.0155(3) 0.1558(3) 0.3433(2) 0.0237(9) Uani 1 1 d .
C1 C -0.1383(4) -0.0083(4) 0.1656(3) 0.0315(13) Uani 1 1 d .
H1 H -0.1607 -0.0638 0.1986 0.038 Uiso 1 1 calc R
C1A C 0.3627(5) 0.0437(4) 0.4238(3) 0.0373(14) Uani 1 1 d .
C1S C -0.3416(6) 0.4054(5) 0.2995(4) 0.0546(18) Uani 1 1 d .
H1S H -0.3613 0.3793 0.3481 0.066 Uiso 1 1 calc R
C2 C -0.2083(4) -0.0087(4) 0.1018(3) 0.0277(12) Uani 1 1 d .
C2A C 0.1785(5) -0.2158(4) 0.2461(4) 0.0407(15) Uani 1 1 d .
C2S C -0.3816(5) 0.3449(5) 0.2360(4) 0.0469(17) Uani 1 1 d .
H2S H -0.4296 0.2768 0.2409 0.056 Uiso 1 1 calc R
C3 C -0.1702(4) 0.0697(4) 0.0517(3) 0.0325(13) Uani 1 1 d .
H3 H -0.2131 0.0698 0.0060 0.039 Uiso 1 1 calc R
C3S C -0.3540(5) 0.3807(5) 0.1649(4) 0.0531(18) Uani 1 1 d .
H3S H -0.3815 0.3380 0.1210 0.064 Uiso 1 1 calc R
C4 C -0.0686(4) 0.1479(4) 0.0690(3) 0.0326(13) Uani 1 1 d .
H4 H -0.0419 0.2017 0.0351 0.039 Uiso 1 1 calc R
C4S C -0.2844(5) 0.4813(6) 0.1590(4) 0.0591(19) Uani 1 1 d .
H4S H -0.2653 0.5080 0.1105 0.071 Uiso 1 1 calc R
C5 C -0.0062(4) 0.1473(4) 0.1361(3) 0.0281(12) Uani 1 1 d .
C5S C -0.2432(5) 0.5425(5) 0.2231(5) 0.058(2) Uani 1 1 d .
H5S H -0.1948 0.6106 0.2186 0.070 Uiso 1 1 calc R
C6 C -0.3232(4) -0.0904(4) 0.0883(3) 0.0312(13) Uani 1 1 d .
C6S C -0.2718(6) 0.5053(5) 0.2928(5) 0.0575(19) Uani 1 1 d .
H6S H -0.2441 0.5476 0.3369 0.069 Uiso 1 1 calc R
C7 C -0.4297(4) -0.0592(5) 0.0959(3) 0.0395(15) Uani 1 1 d .
C7S C -0.0231(5) -0.4179(4) 0.0420(4) 0.0432(15) Uani 1 1 d .
H7S H -0.0388 -0.3620 0.0706 0.052 Uiso 1 1 calc R
C8 C -0.5359(5) -0.1345(6) 0.0842(4) 0.0540(18) Uani 1 1 d .
H8 H -0.6077 -0.1152 0.0886 0.065 Uiso 1 1 calc R
C8S C 0.0601(5) -0.4649(5) 0.0672(4) 0.0450(16) Uani 1 1 d .
H8S H 0.1019 -0.4411 0.1134 0.054 Uiso 1 1 calc R
C9 C -0.5404(5) -0.2365(6) 0.0666(4) 0.057(2) Uani 1 1 d .
C9S C 0.0839(5) -0.5473(5) 0.0255(4) 0.0477(16) Uani 1 1 d .
H9S H 0.1415 -0.5793 0.0433 0.057 Uiso 1 1 calc R
C10 C -0.4356(5) -0.2651(5) 0.0582(3) 0.0493(17) Uani 1 1 d .
H10 H -0.4382 -0.3346 0.0442 0.059 Uiso 1 1 calc R
C11 C -0.3258(5) -0.1928(4) 0.0701(3) 0.0387(14) Uani 1 1 d .
C12 C 0.0951(4) 0.2363(4) 0.1614(3) 0.0282(12) Uani 1 1 d .
C13 C 0.0693(4) 0.3278(4) 0.1914(3) 0.0300(13) Uani 1 1 d .
C14 C 0.1612(5) 0.4083(4) 0.2173(3) 0.0356(14) Uani 1 1 d .
H14 H 0.1444 0.4696 0.2366 0.043 Uiso 1 1 calc R
C15 C 0.2782(4) 0.4033(4) 0.2162(3) 0.0348(13) Uani 1 1 d .
C16 C 0.3026(4) 0.3154(4) 0.1852(3) 0.0358(14) Uani 1 1 d .
H16 H 0.3824 0.3122 0.1831 0.043 Uiso 1 1 calc R
C17 C 0.2131(4) 0.2306(4) 0.1568(3) 0.0300(13) Uani 1 1 d .
C18 C -0.2142(5) -0.2268(4) 0.0623(4) 0.0483(16) Uani 1 1 d .
H18A H -0.1519 -0.1706 0.0429 0.072 Uiso 1 1 calc R
H18B H -0.2283 -0.2869 0.0270 0.072 Uiso 1 1 calc R
H18C H -0.1897 -0.2451 0.1117 0.072 Uiso 1 1 calc R
C19 C -0.6596(6) -0.3198(7) 0.0550(5) 0.092(3) Uani 1 1 d .
H19A H -0.6934 -0.3396 0.1043 0.138 Uiso 1 1 calc R
H19B H -0.6463 -0.3805 0.0278 0.138 Uiso 1 1 calc R
H19C H -0.7143 -0.2921 0.0256 0.138 Uiso 1 1 calc R
C20 C -0.4318(5) 0.0501(5) 0.1149(4) 0.0536(18) Uani 1 1 d .
H20A H -0.4255 0.0882 0.0685 0.080 Uiso 1 1 calc R
H20B H -0.3652 0.0828 0.1491 0.080 Uiso 1 1 calc R
H20C H -0.5059 0.0505 0.1397 0.080 Uiso 1 1 calc R
C21 C 0.2472(4) 0.1377(4) 0.1216(3) 0.0362(14) Uani 1 1 d .
H21A H 0.3100 0.1610 0.0853 0.054 Uiso 1 1 calc R
H21B H 0.1782 0.0917 0.0955 0.054 Uiso 1 1 calc R
H21C H 0.2752 0.1007 0.1613 0.054 Uiso 1 1 calc R
C22 C 0.3764(5) 0.4938(4) 0.2481(4) 0.0488(17) Uani 1 1 d .
H22A H 0.3523 0.5578 0.2441 0.073 Uiso 1 1 calc R
H22B H 0.4484 0.4985 0.2195 0.073 Uiso 1 1 calc R
H22C H 0.3916 0.4834 0.3014 0.073 Uiso 1 1 calc R
C23 C -0.0576(4) 0.3360(4) 0.1932(3) 0.0402(15) Uani 1 1 d .
H23A H -0.0591 0.4034 0.2156 0.060 Uiso 1 1 calc R
H23B H -0.1049 0.2815 0.2236 0.060 Uiso 1 1 calc R
H23C H -0.0905 0.3286 0.1416 0.060 Uiso 1 1 calc R
C24 C 0.0910(4) 0.2481(4) 0.3628(3) 0.0256(12) Uani 1 1 d .
H24 H 0.1627 0.2678 0.3362 0.031 Uiso 1 1 calc R
C25 C 0.0707(4) 0.3157(4) 0.4190(3) 0.0288(12) Uani 1 1 d .
C26 C -0.0337(5) 0.2811(4) 0.4590(3) 0.0385(14) Uani 1 1 d .
H26 H -0.0509 0.3230 0.4995 0.046 Uiso 1 1 calc R
C27 C -0.1119(4) 0.1870(4) 0.4406(3) 0.0358(14) Uani 1 1 d .
H27 H -0.1821 0.1646 0.4684 0.043 Uiso 1 1 calc R
C28 C -0.0880(4) 0.1243(4) 0.3808(3) 0.0278(12) Uani 1 1 d .
C29 C 0.1548(4) 0.4188(4) 0.4356(3) 0.0279(12) Uani 1 1 d .
C30 C 0.1257(4) 0.5082(4) 0.4120(3) 0.0287(12) Uani 1 1 d .
C31 C 0.2068(4) 0.6037(4) 0.4241(3) 0.0330(13) Uani 1 1 d .
H31 H 0.1889 0.6634 0.4060 0.040 Uiso 1 1 calc R
C32 C 0.3139(5) 0.6134(4) 0.4625(3) 0.0333(13) Uani 1 1 d .
C33 C 0.3388(4) 0.5250(4) 0.4872(3) 0.0325(13) Uani 1 1 d .
H33 H 0.4106 0.5313 0.5144 0.039 Uiso 1 1 calc R
C34 C 0.2628(4) 0.4271(4) 0.4737(3) 0.0301(12) Uani 1 1 d .
C35 C 0.0053(4) 0.5029(4) 0.3764(3) 0.0378(14) Uani 1 1 d .
H35A H -0.0522 0.5017 0.4163 0.057 Uiso 1 1 calc R
H35B H -0.0204 0.4402 0.3439 0.057 Uiso 1 1 calc R
H35C H 0.0111 0.5634 0.3462 0.057 Uiso 1 1 calc R
C36 C 0.4009(5) 0.7188(4) 0.4765(4) 0.0414(15) Uani 1 1 d .
H36A H 0.4333 0.7242 0.5282 0.062 Uiso 1 1 calc R
H36B H 0.3602 0.7727 0.4699 0.062 Uiso 1 1 calc R
H36C H 0.4652 0.7270 0.4405 0.062 Uiso 1 1 calc R
C37 C 0.2957(5) 0.3333(4) 0.5014(3) 0.0386(14) Uani 1 1 d .
H37A H 0.3293 0.3008 0.4598 0.058 Uiso 1 1 calc R
H37B H 0.2251 0.2841 0.5193 0.058 Uiso 1 1 calc R
H37C H 0.3540 0.3541 0.5428 0.058 Uiso 1 1 calc R
C38 C -0.1744(4) 0.0249(4) 0.3557(3) 0.0273(12) Uani 1 1 d .
C39 C -0.1490(4) -0.0695(4) 0.3648(3) 0.0288(12) Uani 1 1 d .
C40 C -0.2308(4) -0.1592(4) 0.3371(3) 0.0317(13) Uani 1 1 d .
H40 H -0.2123 -0.2235 0.3403 0.038 Uiso 1 1 calc R
C41 C -0.3401(4) -0.1567(4) 0.3047(3) 0.0311(13) Uani 1 1 d .
C42 C -0.3640(4) -0.0612(4) 0.2996(3) 0.0332(13) Uani 1 1 d .
H42 H -0.4378 -0.0584 0.2787 0.040 Uiso 1 1 calc R
C43 C -0.2840(4) 0.0299(4) 0.3240(3) 0.0290(13) Uani 1 1 d .
C44 C -0.0402(4) -0.0826(4) 0.4066(3) 0.0344(13) Uani 1 1 d .
H44A H 0.0160 -0.0151 0.4157 0.052 Uiso 1 1 calc R
H44B H -0.0032 -0.1272 0.3759 0.052 Uiso 1 1 calc R
H44C H -0.0635 -0.1140 0.4550 0.052 Uiso 1 1 calc R
C45 C -0.4279(5) -0.2545(4) 0.2757(3) 0.0409(15) Uani 1 1 d .
H45A H -0.5079 -0.2454 0.2784 0.061 Uiso 1 1 calc R
H45B H -0.4221 -0.3116 0.3068 0.061 Uiso 1 1 calc R
H45C H -0.4107 -0.2698 0.2232 0.061 Uiso 1 1 calc R
C46 C -0.3135(4) 0.1309(4) 0.3138(3) 0.0377(14) Uani 1 1 d .
H46A H -0.3905 0.1183 0.2882 0.057 Uiso 1 1 calc R
H46B H -0.2530 0.1751 0.2833 0.057 Uiso 1 1 calc R
H46C H -0.3161 0.1652 0.3634 0.057 Uiso 1 1 calc R
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
O4 Cu1 N2 163.93(16) . .
O4 Cu1 O1 87.54(15) . .
N2 Cu1 O1 84.39(15) . .
O4 Cu1 N1 91.99(16) . .
N2 Cu1 N1 99.47(16) . .
O1 Cu1 N1 164.48(16) . .
O2 S1 O3 117.4(2) . .
O2 S1 O1 113.0(2) . .
O3 S1 O1 114.7(2) . .
O2 S1 C1A 104.1(2) . .
O3 S1 C1A 105.2(3) . .
O1 S1 C1A 99.8(2) . .
O6 S2 O5 117.6(2) . .
O6 S2 O4 113.1(2) . .
O5 S2 O4 113.1(2) . .
O6 S2 C2A 105.2(3) . .
O5 S2 C2A 104.0(3) . .
O4 S2 C2A 101.7(2) . .
S1 O1 Cu1 140.2(2) . .
S2 O4 Cu1 145.7(2) . .
C5 N1 C1 119.6(5) . .
C5 N1 Cu1 117.5(3) . .
C1 N1 Cu1 122.7(4) . .
C24 N2 C28 119.5(4) . .
C24 N2 Cu1 118.3(3) . .
C28 N2 Cu1 121.8(3) . .
N1 C1 C2 122.6(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
F3 C1A F2 108.1(5) . .
F3 C1A F1 108.0(4) . .
F2 C1A F1 106.9(4) . .
F3 C1A S1 110.3(4) . .
F2 C1A S1 111.5(4) . .
F1 C1A S1 111.8(4) . .
C2S C1S C6S 119.8(7) . .
C2S C1S H1S 120.1 . .
C6S C1S H1S 120.1 . .
C1 C2 C3 117.8(5) . .
C1 C2 C6 121.0(5) . .
C3 C2 C6 121.2(5) . .
F4 C2A F5 108.5(5) . .
F4 C2A F6 107.8(5) . .
F5 C2A F6 107.7(5) . .
F4 C2A S2 112.5(4) . .
F5 C2A S2 110.1(4) . .
F6 C2A S2 110.2(4) . .
C1S C2S C3S 121.3(6) . .
C1S C2S H2S 119.3 . .
C3S C2S H2S 119.3 . .
C4 C3 C2 119.4(5) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C2S C3S C4S 118.3(7) . .
C2S C3S H3S 120.8 . .
C4S C3S H3S 120.8 . .
C3 C4 C5 119.9(5) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C5S C4S C3S 120.5(7) . .
C5S C4S H4S 119.8 . .
C3S C4S H4S 119.8 . .
N1 C5 C4 120.4(4) . .
N1 C5 C12 117.9(5) . .
C4 C5 C12 121.6(5) . .
C6S C5S C4S 120.0(7) . .
C6S C5S H5S 120.0 . .
C4S C5S H5S 120.0 . .
C11 C6 C7 121.0(5) . .
C11 C6 C2 121.6(5) . .
C7 C6 C2 117.4(5) . .
C5S C6S C1S 120.0(7) . .
C5S C6S H6S 120.0 . .
C1S C6S H6S 120.0 . .
C8 C7 C6 117.5(6) . .
C8 C7 C20 119.4(5) . .
C6 C7 C20 123.1(5) . .
C8S C7S C9S 119.5(6) . 2_545
C8S C7S H7S 120.2 . .
C9S C7S H7S 120.2 2_545 .
C9 C8 C7 122.4(6) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C7S C8S C9S 120.8(6) . .
C7S C8S H8S 119.6 . .
C9S C8S H8S 119.6 . .
C8 C9 C10 119.2(5) . .
C8 C9 C19 121.7(7) . .
C10 C9 C19 119.1(7) . .
C7S C9S C8S 119.7(6) 2_545 .
C7S C9S H9S 120.1 2_545 .
C8S C9S H9S 120.1 . .
C9 C10 C11 121.0(6) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C6 C11 C10 118.9(5) . .
C6 C11 C18 121.6(5) . .
C10 C11 C18 119.6(6) . .
C17 C12 C13 120.2(4) . .
C17 C12 C5 121.6(5) . .
C13 C12 C5 118.2(4) . .
C14 C13 C12 118.6(5) . .
C14 C13 C23 121.0(5) . .
C12 C13 C23 120.4(4) . .
C13 C14 C15 122.4(5) . .
C13 C14 H14 118.8 . .
C15 C14 H14 118.8 . .
C16 C15 C14 118.6(5) . .
C16 C15 C22 121.3(5) . .
C14 C15 C22 120.1(5) . .
C15 C16 C17 122.0(5) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C16 C17 C12 118.2(5) . .
C16 C17 C21 119.0(4) . .
C12 C17 C21 122.9(5) . .
C11 C18 H18A 109.5 . .
C11 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C11 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C9 C19 H19A 109.5 . .
C9 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C9 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C7 C20 H20A 109.5 . .
C7 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C7 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C21 H21A 109.5 . .
C17 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C17 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C15 C22 H22A 109.5 . .
C15 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C15 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C13 C23 H23A 109.5 . .
C13 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C13 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N2 C24 C25 124.4(4) . .
N2 C24 H24 117.8 . .
C25 C24 H24 117.8 . .
C24 C25 C26 115.7(4) . .
C24 C25 C29 122.0(4) . .
C26 C25 C29 122.3(5) . .
C27 C26 C25 121.0(5) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 120.2(5) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
N2 C28 C27 119.1(4) . .
N2 C28 C38 119.1(4) . .
C27 C28 C38 121.7(4) . .
C34 C29 C30 120.1(4) . .
C34 C29 C25 120.5(4) . .
C30 C29 C25 119.4(4) . .
C31 C30 C29 119.3(5) . .
C31 C30 C35 119.2(5) . .
C29 C30 C35 121.4(4) . .
C30 C31 C32 121.3(5) . .
C30 C31 H31 119.4 . .
C32 C31 H31 119.4 . .
C33 C32 C31 118.3(5) . .
C33 C32 C36 121.0(5) . .
C31 C32 C36 120.7(5) . .
C32 C33 C34 122.7(5) . .
C32 C33 H33 118.7 . .
C34 C33 H33 118.7 . .
C33 C34 C29 118.3(5) . .
C33 C34 C37 120.2(5) . .
C29 C34 C37 121.5(4) . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38 C43 121.0(4) . .
C39 C38 C28 121.2(4) . .
C43 C38 C28 117.8(4) . .
C38 C39 C40 118.5(5) . .
C38 C39 C44 124.3(5) . .
C40 C39 C44 117.1(4) . .
C39 C40 C41 121.7(5) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C42 C41 C40 117.9(5) . .
C42 C41 C45 121.1(5) . .
C40 C41 C45 121.0(5) . .
C43 C42 C41 122.4(5) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C42 C43 C38 118.4(4) . .
C42 C43 C46 119.6(5) . .
C38 C43 C46 122.0(4) . .
C39 C44 H44A 109.5 . .
C39 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C39 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C41 C45 H45A 109.5 . .
C41 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C41 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.945(3) .
Cu1 N2 1.985(4) .
Cu1 O1 1.989(3) .
Cu1 N1 1.995(4) .
S1 O2 1.427(4) .
S1 O3 1.433(4) .
S1 O1 1.480(3) .
S1 C1A 1.827(6) .
S2 O6 1.433(4) .
S2 O5 1.434(4) .
S2 O4 1.464(4) .
S2 C2A 1.827(6) .
F1 C1A 1.336(6) .
F2 C1A 1.329(6) .
F3 C1A 1.327(6) .
F4 C2A 1.313(6) .
F5 C2A 1.332(7) .
F6 C2A 1.337(6) .
N1 C5 1.352(6) .
N1 C1 1.354(6) .
N2 C24 1.353(6) .
N2 C28 1.366(6) .
C1 C2 1.390(7) .
C1 H1 0.9500 .
C1S C2S 1.367(9) .
C1S C6S 1.389(9) .
C1S H1S 0.9500 .
C2 C3 1.391(7) .
C2 C6 1.512(7) .
C2S C3S 1.377(9) .
C2S H2S 0.9500 .
C3 C4 1.391(7) .
C3 H3 0.9500 .
C3S C4S 1.395(9) .
C3S H3S 0.9500 .
C4 C5 1.393(7) .
C4 H4 0.9500 .
C4S C5S 1.383(9) .
C4S H4S 0.9500 .
C5 C12 1.500(7) .
C5S C6S 1.363(10) .
C5S H5S 0.9500 .
C6 C11 1.396(8) .
C6 C7 1.427(7) .
C6S H6S 0.9500 .
C7 C8 1.393(8) .
C7 C20 1.503(8) .
C7S C8S 1.377(8) .
C7S C9S 1.386(8) 2_545
C7S H7S 0.9500 .
C8 C9 1.384(9) .
C8 H8 0.9500 .
C8S C9S 1.399(8) .
C8S H8S 0.9500 .
C9 C10 1.392(9) .
C9 C19 1.553(8) .
C9S C7S 1.386(8) 2_545
C9S H9S 0.9500 .
C10 C11 1.406(7) .
C10 H10 0.9500 .
C11 C18 1.504(8) .
C12 C17 1.411(7) .
C12 C13 1.428(7) .
C13 C14 1.374(7) .
C13 C23 1.525(7) .
C14 C15 1.394(7) .
C14 H14 0.9500 .
C15 C16 1.384(7) .
C15 C22 1.527(7) .
C16 C17 1.406(7) .
C16 H16 0.9500 .
C17 C21 1.524(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.388(7) .
C24 H24 0.9500 .
C25 C26 1.403(7) .
C25 C29 1.493(7) .
C26 C27 1.381(7) .
C26 H26 0.9500 .
C27 C28 1.405(7) .
C27 H27 0.9500 .
C28 C38 1.500(7) .
C29 C34 1.409(7) .
C29 C30 1.412(7) .
C30 C31 1.392(7) .
C30 C35 1.527(7) .
C31 C32 1.398(7) .
C31 H31 0.9500 .
C32 C33 1.384(7) .
C32 C36 1.525(7) .
C33 C34 1.395(7) .
C33 H33 0.9500 .
C34 C37 1.512(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.395(7) .
C38 C43 1.419(7) .
C39 C40 1.399(7) .
C39 C44 1.524(7) .
C40 C41 1.411(7) .
C40 H40 0.9500 .
C41 C42 1.393(7) .
C41 C45 1.512(7) .
C42 C43 1.384(7) .
C42 H42 0.9500 .
C43 C46 1.507(7) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
