#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032825.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_7032825
loop_
_publ_author_name
'Matson, Ellen M.'
'Gordon, Zachary'
'Lin, Benjamin'
'Nilges, Mark J.'
'Fout, Alison R.'
_publ_section_title
;
 Meridional vs. facial coordination geometries of a dipodal ligand
 framework featuring a secondary coordination sphere.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16992
_journal_page_last               16995
_journal_paper_doi               10.1039/c4dt02327g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C66 H85.34 Cu2 F12 N10 O12 S4'
_chemical_formula_weight         1694.10
_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                101.478(4)
_cell_angle_beta                 101.608(4)
_cell_angle_gamma                114.634(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7580(8)
_cell_length_b                   13.0076(14)
_cell_length_c                   14.4725(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1868.8(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2013.10-0 (Bruker, 2013)'
_computing_data_reduction
; 
SAINT V8.34A, XPREP v2013/3, SADABS V2012/1, TWINABS V2012/1 
(Bruker, 2012 & 2013) 
;
_computing_molecular_graphics    'SHELX-2013-4 (Sheldrick, 2013)'
_computing_publication_material  'XCIF V2013-1 (Bruker, 2013)'
_computing_structure_refinement  'SHELX-2013-4 (Sheldrick, 2013)'
_computing_structure_solution    'SHELX-2013-4 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95721
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.8911
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP V2013/3 (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             877
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         9309
_refine_ls_number_restraints     1528
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0777P)²+3.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                7827
_reflns_number_total             9309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02327g2.cif
_cod_data_source_block           cd28gsa
_cod_depositor_comments
'Adding full bibliography for 7032823--7032828.cif.'
_cod_original_cell_volume        1868.8(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032825
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.11048(4) 0.19556(4) 0.34640(3) 0.03879(14) Uani 1 1 d D . .
N1 N 1.2343(3) 0.1594(3) 0.43673(19) 0.0371(6) Uani 1 1 d D A .
N2 N 1.0616(3) 0.2291(3) 0.4647(2) 0.0476(8) Uani 1 1 d D A .
N4 N 1.1841(3) 0.1464(3) 0.2487(2) 0.0413(7) Uani 1 1 d . A .
C1 C 1.3592(5) 0.2861(4) 0.4828(4) 0.0347(12) Uani 0.613(6) 1 d PD A 1
H1A H 1.4291 0.2820 0.5294 0.052 Uiso 0.613(6) 1 calc PR A 1
H1B H 1.3359 0.3430 0.5183 0.052 Uiso 0.613(6) 1 calc PR A 1
H1C H 1.3905 0.3124 0.4295 0.052 Uiso 0.613(6) 1 calc PR A 1
C2 C 1.1886(6) 0.1304(6) 0.5193(4) 0.0344(11) Uani 0.613(6) 1 d PDU A 1
H2A H 1.2649 0.1608 0.5799 0.041 Uiso 0.613(6) 1 calc PR A 1
H2B H 1.1367 0.0429 0.5029 0.041 Uiso 0.613(6) 1 calc PR A 1
C3 C 1.1051(7) 0.1876(7) 0.5364(4) 0.0336(13) Uani 0.613(6) 1 d PDU A 1
C4 C 1.0665(8) 0.2153(7) 0.6192(5) 0.0423(17) Uani 0.613(6) 1 d PDU A 1
H4 H 1.0857 0.1975 0.6792 0.051 Uiso 0.613(6) 1 calc PR A 1
C14 C 1.2736(6) 0.0826(5) 0.3792(4) 0.0316(11) Uani 0.613(6) 1 d PDU A 1
H14A H 1.2106 -0.0024 0.3654 0.038 Uiso 0.613(6) 1 calc PR A 1
H14B H 1.3628 0.0981 0.4159 0.038 Uiso 0.613(6) 1 calc PR A 1
C1B C 1.1302(8) 0.0239(6) 0.4107(7) 0.043(2) Uani 0.387(6) 1 d PDU A 2
H1D H 1.1695 -0.0145 0.4484 0.064 Uiso 0.387(6) 1 calc PR A 2
H1E H 1.1043 -0.0165 0.3393 0.064 Uiso 0.387(6) 1 calc PR A 2
H1F H 1.0521 0.0187 0.4283 0.064 Uiso 0.387(6) 1 calc PR A 2
C2B C 1.2525(9) 0.2056(9) 0.5417(5) 0.0379(18) Uani 0.387(6) 1 d PDU A 2
H2C H 1.3396 0.2775 0.5748 0.045 Uiso 0.387(6) 1 calc PR A 2
H2D H 1.2483 0.1449 0.5745 0.045 Uiso 0.387(6) 1 calc PR A 2
C3B C 1.1455(10) 0.2359(10) 0.5489(6) 0.035(2) Uani 0.387(6) 1 d PDU A 2
C4B C 1.1046(10) 0.2591(11) 0.6313(8) 0.040(2) Uani 0.387(6) 1 d PDU A 2
H4B H 1.1435 0.2637 0.6973 0.048 Uiso 0.387(6) 1 calc PR A 2
C14B C 1.3350(8) 0.1501(10) 0.3964(5) 0.0386(19) Uani 0.387(6) 1 d PDU A 2
H14C H 1.3561 0.0894 0.4152 0.046 Uiso 0.387(6) 1 calc PR A 2
H14D H 1.4168 0.2276 0.4210 0.046 Uiso 0.387(6) 1 calc PR A 2
C5 C 0.9944(4) 0.2740(4) 0.5964(3) 0.0560(10) Uani 1 1 d D . .
H5 H 0.9587 0.3076 0.6393 0.067 Uiso 1 1 calc R A 1
C6 C 0.9842(3) 0.2743(3) 0.4978(3) 0.0415(8) Uani 1 1 d D A .
C7 C 0.9062(7) 0.3182(7) 0.4584(5) 0.0341(16) Uani 0.567(6) 1 d PDU A 1
H7 H 0.8616 0.3445 0.4974 0.041 Uiso 0.567(6) 1 calc PR A 1
N3 N 0.8911(5) 0.3249(4) 0.3695(4) 0.0331(11) Uani 0.567(6) 1 d PDU A 1
H3 H 0.9247 0.2925 0.3312 0.040 Uiso 0.567(6) 1 calc PR A 1
C8 C 0.8194(6) 0.3850(5) 0.3297(5) 0.0363(12) Uani 0.567(6) 1 d PDU A 1
H8 H 0.8671 0.4710 0.3711 0.044 Uiso 0.567(6) 1 calc PR A 1
C9 C 0.6803(7) 0.3303(7) 0.3350(6) 0.0448(14) Uani 0.567(6) 1 d PDU A 1
H9A H 0.6831 0.3387 0.4051 0.054 Uiso 0.567(6) 1 calc PR A 1
H9B H 0.6326 0.2442 0.2967 0.054 Uiso 0.567(6) 1 calc PR A 1
C10 C 0.6084(10) 0.3930(9) 0.2924(7) 0.0572(19) Uani 0.567(6) 1 d PDU A 1
H10A H 0.5167 0.3556 0.2943 0.069 Uiso 0.567(6) 1 calc PR A 1
H10B H 0.6529 0.4777 0.3340 0.069 Uiso 0.567(6) 1 calc PR A 1
C11 C 0.6061(10) 0.3859(14) 0.1859(8) 0.058(2) Uani 0.567(6) 1 d PDU A 1
H11A H 0.5634 0.4313 0.1620 0.070 Uiso 0.567(6) 1 calc PR A 1
H11B H 0.5529 0.3016 0.1428 0.070 Uiso 0.567(6) 1 calc PR A 1
C12 C 0.7454(10) 0.4359(12) 0.1774(8) 0.053(2) Uani 0.567(6) 1 d PDU A 1
H12A H 0.7943 0.5232 0.2113 0.064 Uiso 0.567(6) 1 calc PR A 1
H12B H 0.7397 0.4215 0.1064 0.064 Uiso 0.567(6) 1 calc PR A 1
C13 C 0.8207(7) 0.3771(7) 0.2245(6) 0.0425(13) Uani 0.567(6) 1 d PDU A 1
H13A H 0.7799 0.2923 0.1840 0.051 Uiso 0.567(6) 1 calc PR A 1
H13B H 0.9132 0.4170 0.2247 0.051 Uiso 0.567(6) 1 calc PR A 1
C7B C 0.9216(9) 0.3142(9) 0.4266(7) 0.034(2) Uani 0.433(6) 1 d PDU A 2
H7B H 0.9334 0.2995 0.3632 0.041 Uiso 0.433(6) 1 calc PR A 2
N3B N 0.8504(6) 0.3681(6) 0.4391(5) 0.0340(14) Uani 0.433(6) 1 d PDU A 2
H3B H 0.8435 0.3840 0.4992 0.041 Uiso 0.433(6) 1 calc PR A 2
C8B C 0.7805(7) 0.4060(7) 0.3689(6) 0.0388(16) Uani 0.433(6) 1 d PDU A 2
H8B H 0.8104 0.4925 0.4009 0.047 Uiso 0.433(6) 1 calc PR A 2
C9B C 0.6339(9) 0.3386(9) 0.3528(7) 0.0462(18) Uani 0.433(6) 1 d PDU A 2
H9C H 0.6175 0.3534 0.4174 0.055 Uiso 0.433(6) 1 calc PR A 2
H9D H 0.6021 0.2520 0.3249 0.055 Uiso 0.433(6) 1 calc PR A 2
C10B C 0.5578(11) 0.3774(12) 0.2822(9) 0.054(2) Uani 0.433(6) 1 d PDU A 2
H10C H 0.5817 0.4616 0.3140 0.064 Uiso 0.433(6) 1 calc PR A 2
H10D H 0.4620 0.3281 0.2691 0.064 Uiso 0.433(6) 1 calc PR A 2
C11B C 0.5873(12) 0.3652(17) 0.1842(9) 0.054(3) Uani 0.433(6) 1 d PDU A 2
H11C H 0.5397 0.3948 0.1414 0.064 Uiso 0.433(6) 1 calc PR A 2
H11D H 0.5557 0.2800 0.1491 0.064 Uiso 0.433(6) 1 calc PR A 2
C12B C 0.7363(13) 0.4365(15) 0.2022(10) 0.053(3) Uani 0.433(6) 1 d PDU A 2
H12C H 0.7669 0.5225 0.2324 0.063 Uiso 0.433(6) 1 calc PR A 2
H12D H 0.7544 0.4249 0.1380 0.063 Uiso 0.433(6) 1 calc PR A 2
C13B C 0.8115(8) 0.3940(8) 0.2723(8) 0.0416(17) Uani 0.433(6) 1 d PDU A 2
H13C H 0.7860 0.3096 0.2397 0.050 Uiso 0.433(6) 1 calc PR A 2
H13D H 0.9077 0.4423 0.2860 0.050 Uiso 0.433(6) 1 calc PR A 2
C15 C 1.2729(4) 0.1125(4) 0.2827(3) 0.0499(10) Uani 1 1 d D . .
C16 C 1.3305(4) 0.0897(4) 0.2112(3) 0.0467(8) Uani 1 1 d . A .
H16 H 1.3965 0.0652 0.2180 0.056 Uiso 1 1 calc R . .
C17 C 1.2731(4) 0.1098(3) 0.1291(3) 0.0425(8) Uani 1 1 d . . .
H17 H 1.2916 0.1013 0.0679 0.051 Uiso 1 1 calc R A .
C18 C 1.1816(3) 0.1452(3) 0.1526(2) 0.0359(7) Uani 1 1 d D A .
C19 C 1.0903(5) 0.1762(5) 0.1005(3) 0.0295(10) Uani 0.673(5) 1 d PDU A 1
H19 H 1.0395 0.1983 0.1356 0.035 Uiso 0.673(5) 1 calc PR A 1
N5 N 1.0713(4) 0.1766(4) 0.0091(3) 0.0346(9) Uani 0.673(5) 1 d PDU A 1
H5A H 1.1256 0.1644 -0.0198 0.042 Uiso 0.673(5) 1 calc PR A 1
C20 C 0.9674(7) 0.1955(7) -0.0534(5) 0.0542(14) Uani 0.673(5) 1 d PDU A 1
H20 H 0.9120 0.1218 -0.1123 0.065 Uiso 0.673(5) 1 calc PR A 1
C21 C 0.8760(6) 0.2112(6) 0.0046(4) 0.0452(12) Uani 0.673(5) 1 d PDU A 1
H21A H 0.8318 0.1391 0.0235 0.054 Uiso 0.673(5) 1 calc PR A 1
H21B H 0.9290 0.2801 0.0662 0.054 Uiso 0.673(5) 1 calc PR A 1
C22 C 0.7735(8) 0.2315(9) -0.0587(6) 0.0694(17) Uani 0.673(5) 1 d PDU A 1
H22A H 0.7127 0.1576 -0.1149 0.083 Uiso 0.673(5) 1 calc PR A 1
H22B H 0.7209 0.2486 -0.0183 0.083 Uiso 0.673(5) 1 calc PR A 1
C23 C 0.8306(10) 0.3298(8) -0.0980(7) 0.083(2) Uani 0.673(5) 1 d PDU A 1
H23A H 0.8815 0.4060 -0.0425 0.099 Uiso 0.673(5) 1 calc PR A 1
H23B H 0.7589 0.3345 -0.1434 0.099 Uiso 0.673(5) 1 calc PR A 1
C24 C 0.9194(9) 0.3124(9) -0.1532(6) 0.077(2) Uani 0.673(5) 1 d PDU A 1
H24A H 0.9629 0.3835 -0.1737 0.093 Uiso 0.673(5) 1 calc PR A 1
H24B H 0.8657 0.2427 -0.2142 0.093 Uiso 0.673(5) 1 calc PR A 1
C25 C 1.0260(8) 0.2925(7) -0.0900(6) 0.0679(17) Uani 0.673(5) 1 d PDU A 1
H25A H 1.0780 0.2755 -0.1310 0.082 Uiso 0.673(5) 1 calc PR A 1
H25B H 1.0869 0.3659 -0.0333 0.082 Uiso 0.673(5) 1 calc PR A 1
C19B C 1.1274(13) 0.1727(12) 0.0760(8) 0.048(3) Uani 0.327(5) 1 d PDU A 2
N5B N 1.0458(11) 0.2115(11) 0.0827(7) 0.057(2) Uani 0.327(5) 1 d PDU A 2
H5B H 1.0157 0.2133 0.1336 0.069 Uiso 0.327(5) 1 calc PR A 2
C20B C 1.0011(14) 0.2559(14) -0.0037(9) 0.067(3) Uani 0.327(5) 1 d PDU A 2
H20B H 1.0758 0.3378 0.0121 0.081 Uiso 0.327(5) 1 calc PR A 2
C21B C 0.9719(13) 0.1983(13) -0.1149(9) 0.061(3) Uani 0.327(5) 1 d PDU A 2
H21C H 1.0564 0.2212 -0.1293 0.073 Uiso 0.327(5) 1 calc PR A 2
H21D H 0.9256 0.1104 -0.1312 0.073 Uiso 0.327(5) 1 calc PR A 2
C22B C 0.8882(15) 0.2349(16) -0.1802(10) 0.069(3) Uani 0.327(5) 1 d PDU A 2
H22C H 0.9455 0.3162 -0.1803 0.082 Uiso 0.327(5) 1 calc PR A 2
H22D H 0.8548 0.1806 -0.2491 0.082 Uiso 0.327(5) 1 calc PR A 2
C23B C 0.7751(13) 0.2346(12) -0.1516(8) 0.058(2) Uani 0.327(5) 1 d PDU A 2
H23C H 0.7090 0.1517 -0.1618 0.069 Uiso 0.327(5) 1 calc PR A 2
H23D H 0.7328 0.2684 -0.1938 0.069 Uiso 0.327(5) 1 calc PR A 2
C24B C 0.8214(16) 0.3082(15) -0.0434(9) 0.058(2) Uani 0.327(5) 1 d PDU A 2
H24C H 0.8733 0.3933 -0.0370 0.069 Uiso 0.327(5) 1 calc PR A 2
H24D H 0.7430 0.2988 -0.0231 0.069 Uiso 0.327(5) 1 calc PR A 2
C25B C 0.9041(17) 0.2767(19) 0.0274(10) 0.076(3) Uani 0.327(5) 1 d PDU A 2
H25C H 0.9486 0.3422 0.0915 0.091 Uiso 0.327(5) 1 calc PR A 2
H25D H 0.8444 0.2042 0.0398 0.091 Uiso 0.327(5) 1 calc PR A 2
O1 O 1.1269(3) 0.3530(2) 0.3051(3) 0.0300(7) Uani 0.785(3) 1 d PDU B 1
S1 S 1.22748(13) 0.47862(9) 0.35420(10) 0.0335(3) Uani 0.785(3) 1 d PDU B 1
O2 O 1.1679(7) 0.5561(5) 0.3665(5) 0.0560(16) Uani 0.785(3) 1 d PDU B 1
O3 O 1.3368(4) 0.4978(4) 0.4330(3) 0.0728(13) Uani 0.785(3) 1 d PDU B 1
C26 C 1.2986(5) 0.5134(4) 0.2568(3) 0.0469(10) Uani 0.785(3) 1 d PDU B 1
F1 F 1.3940(7) 0.6303(4) 0.2942(5) 0.0686(19) Uani 0.785(3) 1 d PDU B 1
F2 F 1.3688(5) 0.4532(5) 0.2468(4) 0.0847(16) Uani 0.785(3) 1 d PDU B 1
F3 F 1.2064(4) 0.4919(4) 0.1763(2) 0.0810(12) Uani 0.785(3) 1 d PDU B 1
O1B O 1.1520(14) 0.3701(8) 0.3385(9) 0.034(3) Uani 0.215(3) 1 d PDU B 2
S1B S 1.1809(4) 0.4717(3) 0.3040(4) 0.0337(10) Uani 0.215(3) 1 d PDU B 2
O2B O 1.1156(14) 0.4404(13) 0.1992(7) 0.067(4) Uani 0.215(3) 1 d PDU B 2
O3B O 1.192(2) 0.5721(14) 0.3745(14) 0.044(5) Uani 0.215(3) 1 d PDU B 2
C26B C 1.3482(8) 0.5201(10) 0.2993(8) 0.051(3) Uani 0.215(3) 1 d PDU B 2
F1B F 1.3834(16) 0.6207(10) 0.2729(13) 0.032(3) Uani 0.215(3) 1 d PDU B 2
F2B F 1.3276(10) 0.4378(9) 0.2115(7) 0.032(2) Uani 0.215(3) 1 d PDU B 2
F3B F 1.4230(13) 0.5344(15) 0.3863(10) 0.100(5) Uani 0.215(3) 1 d PDU B 2
O4 O 0.9101(7) 0.1214(8) 0.2461(9) 0.031(2) Uani 0.61(3) 1 d PDU B 1
S2 S 0.8173(7) -0.0057(7) 0.2040(5) 0.0312(10) Uani 0.61(3) 1 d PDU B 1
O5 O 0.8227(10) -0.0609(11) 0.1105(7) 0.049(2) Uani 0.61(3) 1 d PDU B 1
O6 O 0.8070(11) -0.0694(10) 0.2737(9) 0.061(2) Uani 0.61(3) 1 d PDU B 1
C27 C 0.6591(6) -0.0066(7) 0.1675(6) 0.047(2) Uani 0.61(3) 1 d PDU B 1
F4 F 0.6571(9) 0.0566(11) 0.1052(10) 0.071(2) Uani 0.61(3) 1 d PDU B 1
F5 F 0.6361(10) 0.0432(12) 0.2468(7) 0.073(3) Uani 0.61(3) 1 d PDU B 1
F6 F 0.5619(8) -0.1171(7) 0.1213(11) 0.071(3) Uani 0.61(3) 1 d PDU B 1
O4B O 0.9134(10) 0.1173(11) 0.2387(14) 0.031(3) Uani 0.39(3) 1 d PDU B 2
S2B S 0.8168(9) -0.0072(9) 0.2149(9) 0.0273(13) Uani 0.39(3) 1 d PDU B 2
O5B O 0.8210(14) -0.0857(13) 0.1329(13) 0.044(3) Uani 0.39(3) 1 d PDU B 2
O6B O 0.8022(15) -0.0451(15) 0.2998(11) 0.047(3) Uani 0.39(3) 1 d PDU B 2
C27B C 0.6595(10) -0.0106(11) 0.1674(9) 0.058(4) Uani 0.39(3) 1 d PDU B 2
F4B F 0.6519(14) 0.0201(17) 0.0840(9) 0.061(3) Uani 0.39(3) 1 d PDU B 2
F5B F 0.6476(15) 0.0718(13) 0.2315(11) 0.062(3) Uani 0.39(3) 1 d PDU B 2
F6B F 0.5624(13) -0.1175(11) 0.1536(14) 0.067(3) Uani 0.39(3) 1 d PDU B 2
C30 C 0.4001(3) 0.9447(3) 0.5375(3) 0.0446(8) Uani 1 1 d . . .
H30 H 0.3316 0.9069 0.5637 0.053 Uiso 1 1 calc R . .
C31 C 0.4015(3) 0.8845(3) 0.4492(3) 0.0446(8) Uani 1 1 d . . .
H31 H 0.3338 0.8051 0.4140 0.053 Uiso 1 1 calc R . .
C32 C 0.5014(4) 0.9392(3) 0.4111(3) 0.0441(8) Uani 1 1 d . . .
H32 H 0.5027 0.8973 0.3498 0.053 Uiso 1 1 calc R . .
C40 C 0.374(3) 0.482(2) 0.010(3) 0.086(5) Uani 0.369(4) 1 d PGU C -1
H40 H 0.2900 0.4640 0.0164 0.104 Uiso 0.369(4) 1 calc PR C -1
C41 C 0.482(3) 0.594(2) 0.064(3) 0.068(4) Uani 0.369(4) 1 d PGU C -1
H41 H 0.4713 0.6509 0.1083 0.082 Uiso 0.369(4) 1 calc PR C -1
C42 C 0.606(2) 0.621(2) 0.054(2) 0.053(3) Uani 0.369(4) 1 d PGU C -1
H42 H 0.6793 0.6965 0.0916 0.064 Uiso 0.369(4) 1 calc PR C -1
C43 C 0.622(2) 0.537(2) -0.010(2) 0.060(3) Uani 0.369(4) 1 d PGU C -1
H43 H 0.7060 0.5552 -0.0170 0.072 Uiso 0.369(4) 1 calc PR C -1
C44 C 0.514(2) 0.426(2) -0.065(2) 0.061(3) Uani 0.369(4) 1 d PGU C -1
H44 H 0.5247 0.3683 -0.1088 0.073 Uiso 0.369(4) 1 calc PR C -1
C45 C 0.390(2) 0.399(2) -0.055(3) 0.068(4) Uani 0.369(4) 1 d PGU C -1
H45 H 0.3167 0.3227 -0.0921 0.082 Uiso 0.369(4) 1 calc PR C -1
C40B C 0.297(2) 0.362(3) -0.044(2) 0.082(5) Uani 0.131(4) 1 d PGU C -2
H40B H 0.2158 0.3331 -0.0290 0.099 Uiso 0.131(4) 1 calc PR C -2
C41B C 0.410(3) 0.459(3) 0.0254(18) 0.078(5) Uani 0.131(4) 1 d PGU C -2
H41B H 0.4060 0.4977 0.0872 0.094 Uiso 0.131(4) 1 calc PR C -2
C42B C 0.528(2) 0.501(2) 0.0041(19) 0.066(4) Uani 0.131(4) 1 d PGU C -2
H42B H 0.6050 0.5681 0.0513 0.079 Uiso 0.131(4) 1 calc PR C -2
C43B C 0.533(2) 0.445(2) -0.086(2) 0.068(5) Uani 0.131(4) 1 d PGU C -2
H43B H 0.6138 0.4739 -0.1007 0.082 Uiso 0.131(4) 1 calc PR C -2
C44B C 0.420(3) 0.348(2) -0.1551(17) 0.057(4) Uani 0.131(4) 1 d PGU C -2
H44B H 0.4235 0.3093 -0.2168 0.068 Uiso 0.131(4) 1 calc PR C -2
C45B C 0.302(2) 0.306(2) -0.1338(19) 0.086(6) Uani 0.131(4) 1 d PGU C -2
H45B H 0.2245 0.2389 -0.1810 0.103 Uiso 0.131(4) 1 calc PR C -2
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
N4 Cu1 N2 165.06(12) . .
N4 Cu1 N1 82.79(11) . .
N2 Cu1 N1 82.46(11) . .
N4 Cu1 O1B 100.7(4) . .
N2 Cu1 O1B 89.7(4) . .
N1 Cu1 O1B 124.9(4) . .
N4 Cu1 O4 97.1(4) . .
N2 Cu1 O4 93.5(4) . .
N1 Cu1 O4 144.4(3) . .
O1B Cu1 O4 90.3(4) . .
N4 Cu1 O4B 93.7(6) . .
N2 Cu1 O4B 96.8(7) . .
N1 Cu1 O4B 144.0(4) . .
O1B Cu1 O4B 91.0(5) . .
O4 Cu1 O4B 3.4(10) . .
N4 Cu1 O1 94.43(13) . .
N2 Cu1 O1 97.66(14) . .
N1 Cu1 O1 134.97(12) . .
O1B Cu1 O1 12.2(3) . .
O4 Cu1 O1 80.6(3) . .
O4B Cu1 O1 80.9(4) . .
C2B N1 C14 135.1(4) . .
C2B N1 C14B 125.3(5) . .
C14 N1 C14B 32.6(4) . .
C2B N1 C2 35.5(4) . .
C14 N1 C2 119.5(4) . .
C14B N1 C2 134.6(4) . .
C2B N1 C1 70.9(5) . .
C14 N1 C1 106.3(4) . .
C14B N1 C1 74.0(5) . .
C2 N1 C1 106.1(4) . .
C2B N1 C1B 101.6(6) . .
C14 N1 C1B 69.6(4) . .
C14B N1 C1B 101.9(6) . .
C2 N1 C1B 66.2(4) . .
C1 N1 C1B 165.2(4) . .
C2B N1 Cu1 113.5(3) . .
C14 N1 Cu1 111.0(2) . .
C14B N1 Cu1 113.1(3) . .
C2 N1 Cu1 111.5(2) . .
C1 N1 Cu1 100.4(2) . .
C1B N1 Cu1 94.3(3) . .
C3B N2 C3 24.1(4) . .
C3B N2 C6 105.1(5) . .
C3 N2 C6 106.7(3) . .
C3B N2 Cu1 113.7(4) . .
C3 N2 Cu1 113.7(3) . .
C6 N2 Cu1 139.3(2) . .
C15 N4 C18 106.7(3) . .
C15 N4 Cu1 114.6(2) . .
C18 N4 Cu1 138.3(2) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 107.7(4) . .
N1 C2 H2A 110.2 . .
C3 C2 H2A 110.2 . .
N1 C2 H2B 110.2 . .
C3 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
N2 C3 C4 110.4(5) . .
N2 C3 C2 118.5(4) . .
C4 C3 C2 130.9(5) . .
C5 C4 C3 106.4(5) . .
C5 C4 H4 126.8 . .
C3 C4 H4 126.8 . .
N1 C14 C15 105.9(3) . .
N1 C14 H14A 110.6 . .
C15 C14 H14A 110.6 . .
N1 C14 H14B 110.6 . .
C15 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
N1 C1B H1D 109.5 . .
N1 C1B H1E 109.5 . .
H1D C1B H1E 109.5 . .
N1 C1B H1F 109.5 . .
H1D C1B H1F 109.5 . .
H1E C1B H1F 109.5 . .
N1 C2B C3B 107.7(6) . .
N1 C2B H2C 110.2 . .
C3B C2B H2C 110.2 . .
N1 C2B H2D 110.2 . .
C3B C2B H2D 110.2 . .
H2C C2B H2D 108.5 . .
N2 C3B C4B 111.1(7) . .
N2 C3B C2B 119.7(7) . .
C4B C3B C2B 128.8(7) . .
C3B C4B C5 105.6(7) . .
C3B C4B H4B 127.2 . .
C5 C4B H4B 127.2 . .
N1 C14B C15 104.7(5) . .
N1 C14B H14C 110.8 . .
C15 C14B H14C 110.8 . .
N1 C14B H14D 110.8 . .
C15 C14B H14D 110.8 . .
H14C C14B H14D 108.9 . .
C4 C5 C4B 21.5(5) . .
C4 C5 C6 107.3(4) . .
C4B C5 C6 106.5(5) . .
C4 C5 H5 126.4 . .
C4B C5 H5 123.0 . .
C6 C5 H5 126.4 . .
C7 C6 N2 135.3(4) . .
C7 C6 C5 116.0(4) . .
N2 C6 C5 108.7(3) . .
C7 C6 C7B 21.4(3) . .
N2 C6 C7B 113.9(4) . .
C5 C6 C7B 137.3(4) . .
N3 C7 C6 121.6(5) . .
N3 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
C7 N3 C8 122.3(5) . .
C7 N3 H3 118.9 . .
C8 N3 H3 118.9 . .
N3 C8 C13 108.6(5) . .
N3 C8 C9 110.7(5) . .
C13 C8 C9 111.9(5) . .
N3 C8 H8 108.5 . .
C13 C8 H8 108.5 . .
C9 C8 H8 108.5 . .
C8 C9 C10 109.5(6) . .
C8 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
C8 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.2 . .
C11 C10 C9 111.5(7) . .
C11 C10 H10A 109.3 . .
C9 C10 H10A 109.3 . .
C11 C10 H10B 109.3 . .
C9 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
C10 C11 C12 111.7(7) . .
C10 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C11 C12 C13 110.9(8) . .
C11 C12 H12A 109.5 . .
C13 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 108.0 . .
C8 C13 C12 111.6(6) . .
C8 C13 H13A 109.3 . .
C12 C13 H13A 109.3 . .
C8 C13 H13B 109.3 . .
C12 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N3B C7B C6 127.9(8) . .
N3B C7B H7B 116.1 . .
C6 C7B H7B 116.1 . .
C7B N3B C8B 130.2(7) . .
C7B N3B H3B 114.9 . .
C8B N3B H3B 114.9 . .
N3B C8B C13B 112.9(6) . .
N3B C8B C9B 109.2(6) . .
C13B C8B C9B 112.2(7) . .
N3B C8B H8B 107.4 . .
C13B C8B H8B 107.4 . .
C9B C8B H8B 107.4 . .
C8B C9B C10B 110.9(7) . .
C8B C9B H9C 109.5 . .
C10B C9B H9C 109.5 . .
C8B C9B H9D 109.5 . .
C10B C9B H9D 109.5 . .
H9C C9B H9D 108.0 . .
C9B C10B C11B 111.7(9) . .
C9B C10B H10C 109.3 . .
C11B C10B H10C 109.3 . .
C9B C10B H10D 109.3 . .
C11B C10B H10D 109.3 . .
H10C C10B H10D 107.9 . .
C10B C11B C12B 110.6(9) . .
C10B C11B H11C 109.5 . .
C12B C11B H11C 109.5 . .
C10B C11B H11D 109.5 . .
C12B C11B H11D 109.5 . .
H11C C11B H11D 108.1 . .
C11B C12B C13B 109.7(9) . .
C11B C12B H12C 109.7 . .
C13B C12B H12C 109.7 . .
C11B C12B H12D 109.7 . .
C13B C12B H12D 109.7 . .
H12C C12B H12D 108.2 . .
C8B C13B C12B 110.5(8) . .
C8B C13B H13C 109.6 . .
C12B C13B H13C 109.6 . .
C8B C13B H13D 109.6 . .
C12B C13B H13D 109.6 . .
H13C C13B H13D 108.1 . .
N4 C15 C16 111.1(3) . .
N4 C15 C14 116.3(3) . .
C16 C15 C14 131.3(3) . .
N4 C15 C14B 117.6(4) . .
C16 C15 C14B 126.4(4) . .
C14 C15 C14B 30.9(4) . .
C17 C16 C15 106.5(3) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.1(3) . .
C16 C17 H17 126.4 . .
C18 C17 H17 126.4 . .
C19B C18 N4 141.7(6) . .
C19B C18 C17 109.6(6) . .
N4 C18 C17 108.5(3) . .
C19B C18 C19 25.8(5) . .
N4 C18 C19 116.4(3) . .
C17 C18 C19 135.1(3) . .
N5 C19 C18 125.1(4) . .
N5 C19 H19 117.4 . .
C18 C19 H19 117.4 . .
C19 N5 C20 127.8(4) . .
C19 N5 H5A 116.1 . .
C20 N5 H5A 116.1 . .
C25 C20 N5 111.0(6) . .
C25 C20 C21 112.4(6) . .
N5 C20 C21 110.8(5) . .
C25 C20 H20 107.5 . .
N5 C20 H20 107.5 . .
C21 C20 H20 107.5 . .
C22 C21 C20 110.2(5) . .
C22 C21 H21A 109.6 . .
C20 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C21 113.1(7) . .
C23 C22 H22A 109.0 . .
C21 C22 H22A 109.0 . .
C23 C22 H22B 109.0 . .
C21 C22 H22B 109.0 . .
H22A C22 H22B 107.8 . .
C22 C23 C24 110.8(7) . .
C22 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C23 C24 C25 112.4(6) . .
C23 C24 H24A 109.1 . .
C25 C24 H24A 109.1 . .
C23 C24 H24B 109.1 . .
C25 C24 H24B 109.1 . .
H24A C24 H24B 107.9 . .
C20 C25 C24 110.9(6) . .
C20 C25 H25A 109.5 . .
C24 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 108.1 . .
N5B C19B C18 120.3(10) . .
C19B N5B C20B 116.9(9) . .
C19B N5B H5B 121.5 . .
C20B N5B H5B 121.5 . .
C25B C20B C21B 118.6(10) . .
C25B C20B N5B 97.9(9) . .
C21B C20B N5B 126.3(10) . .
C25B C20B H20B 103.8 . .
C21B C20B H20B 103.8 . .
N5B C20B H20B 103.8 . .
C22B C21B C20B 112.6(9) . .
C22B C21B H21C 109.1 . .
C20B C21B H21C 109.1 . .
C22B C21B H21D 109.1 . .
C20B C21B H21D 109.1 . .
H21C C21B H21D 107.8 . .
C23B C22B C21B 115.9(10) . .
C23B C22B H22C 108.3 . .
C21B C22B H22C 108.3 . .
C23B C22B H22D 108.3 . .
C21B C22B H22D 108.3 . .
H22C C22B H22D 107.4 . .
C22B C23B C24B 109.7(10) . .
C22B C23B H23C 109.7 . .
C24B C23B H23C 109.7 . .
C22B C23B H23D 109.7 . .
C24B C23B H23D 109.7 . .
H23C C23B H23D 108.2 . .
C25B C24B C23B 115.0(10) . .
C25B C24B H24C 108.5 . .
C23B C24B H24C 108.5 . .
C25B C24B H24D 108.5 . .
C23B C24B H24D 108.5 . .
H24C C24B H24D 107.5 . .
C20B C25B C24B 116.2(11) . .
C20B C25B H25C 108.2 . .
C24B C25B H25C 108.2 . .
C20B C25B H25D 108.2 . .
C24B C25B H25D 108.2 . .
H25C C25B H25D 107.4 . .
S1 O1 Cu1 129.1(2) . .
O3 S1 O2 119.9(4) . .
O3 S1 O1 114.7(2) . .
O2 S1 O1 111.5(3) . .
O3 S1 C26 103.6(3) . .
O2 S1 C26 102.3(3) . .
O1 S1 C26 101.8(2) . .
F3 C26 F2 116.3(5) . .
F3 C26 F1 112.7(5) . .
F2 C26 F1 103.3(5) . .
F3 C26 S1 110.3(3) . .
F2 C26 S1 106.6(4) . .
F1 C26 S1 107.0(4) . .
S1B O1B Cu1 162.6(9) . .
O3B S1B O1B 113.2(10) . .
O3B S1B O2B 121.1(10) . .
O1B S1B O2B 113.4(8) . .
O3B S1B C26B 103.7(9) . .
O1B S1B C26B 104.2(7) . .
O2B S1B C26B 97.8(7) . .
F3B C26B F1B 114.4(11) . .
F3B C26B F2B 123.3(11) . .
F1B C26B F2B 101.0(9) . .
F3B C26B S1B 108.0(9) . .
F1B C26B S1B 106.6(9) . .
F2B C26B S1B 101.9(7) . .
S2 O4 Cu1 124.2(5) . .
O6 S2 O5 116.9(6) . .
O6 S2 O4 114.7(6) . .
O5 S2 O4 113.8(6) . .
O6 S2 C27 104.8(5) . .
O5 S2 C27 101.8(5) . .
O4 S2 C27 102.3(5) . .
F6 C27 F5 109.9(7) . .
F6 C27 F4 107.5(7) . .
F5 C27 F4 106.6(7) . .
F6 C27 S2 110.6(5) . .
F5 C27 S2 110.8(6) . .
F4 C27 S2 111.4(5) . .
S2B O4B Cu1 121.9(8) . .
O6B S2B O5B 117.7(8) . .
O6B S2B O4B 114.2(9) . .
O5B S2B O4B 113.7(9) . .
O6B S2B C27B 101.4(7) . .
O5B S2B C27B 103.4(7) . .
O4B S2B C27B 103.8(6) . .
F6B C27B F4B 112.3(9) . .
F6B C27B F5B 109.0(10) . .
F4B C27B F5B 104.4(9) . .
F6B C27B S2B 109.2(8) . .
F4B C27B S2B 110.8(8) . .
F5B C27B S2B 111.0(8) . .
C31 C30 C32 120.2(4) . 2_676
C31 C30 H30 119.9 . .
C32 C30 H30 119.9 2_676 .
C30 C31 C32 120.0(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C30 119.8(4) . 2_676
C31 C32 H32 120.1 . .
C30 C32 H32 120.1 2_676 .
C41 C40 C45 120.0 . .
C41 C40 H40 120.0 . .
C45 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
C41B C40B C45B 120.0 . .
C41B C40B H40B 120.0 . .
C45B C40B H40B 120.0 . .
C42B C41B C40B 120.0 . .
C42B C41B H41B 120.0 . .
C40B C41B H41B 120.0 . .
C41B C42B C43B 120.0 . .
C41B C42B H42B 120.0 . .
C43B C42B H42B 120.0 . .
C44B C43B C42B 120.0 . .
C44B C43B H43B 120.0 . .
C42B C43B H43B 120.0 . .
C45B C44B C43B 120.0 . .
C45B C44B H44B 120.0 . .
C43B C44B H44B 120.0 . .
C44B C45B C40B 120.0 . .
C44B C45B H45B 120.0 . .
C40B C45B H45B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.937(3) .
Cu1 N2 1.939(3) .
Cu1 N1 2.025(2) .
Cu1 O1B 2.147(7) .
Cu1 O4 2.182(5) .
Cu1 O4B 2.187(7) .
Cu1 O1 2.189(3) .
N1 C2B 1.453(6) .
N1 C14 1.454(5) .
N1 C14B 1.458(6) .
N1 C2 1.459(5) .
N1 C1 1.571(5) .
N1 C1B 1.581(7) .
N2 C3B 1.366(8) .
N2 C3 1.367(6) .
N2 C6 1.383(4) .
N4 C15 1.338(4) .
N4 C18 1.383(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.488(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.398(7) .
C4 C5 1.393(7) .
C4 H4 0.9500 .
C14 C15 1.523(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C1B H1D 0.9800 .
C1B H1E 0.9800 .
C1B H1F 0.9800 .
C2B C3B 1.483(9) .
C2B H2C 0.9900 .
C2B H2D 0.9900 .
C3B C4B 1.398(9) .
C4B C5 1.399(9) .
C4B H4B 0.9500 .
C14B C15 1.542(8) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C5 C6 1.408(5) .
C5 H5 0.9500 .
C6 C7 1.359(7) .
C6 C7B 1.448(8) .
C7 N3 1.289(7) .
C7 H7 0.9500 .
N3 C8 1.479(7) .
N3 H3 0.8800 .
C8 C13 1.508(9) .
C8 C9 1.513(9) .
C8 H8 1.0000 .
C9 C10 1.526(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.520(9) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.532(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.538(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C7B N3B 1.314(7) .
C7B H7B 0.9500 .
N3B C8B 1.467(8) .
N3B H3B 0.8800 .
C8B C13B 1.510(10) .
C8B C9B 1.514(10) .
C8B H8B 1.0000 .
C9B C10B 1.520(10) .
C9B H9C 0.9900 .
C9B H9D 0.9900 .
C10B C11B 1.521(10) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B C12B 1.537(10) .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C12B C13B 1.545(9) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C15 C16 1.394(5) .
C16 C17 1.373(6) .
C16 H16 0.9500 .
C17 C18 1.408(5) .
C17 H17 0.9500 .
C18 C19B 1.351(9) .
C18 C19 1.427(6) .
C19 N5 1.299(5) .
C19 H19 0.9500 .
N5 C20 1.504(6) .
N5 H5A 0.8800 .
C20 C25 1.426(10) .
C20 C21 1.543(8) .
C20 H20 1.0000 .
C21 C22 1.509(9) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.462(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.496(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.542(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C19B N5B 1.267(10) .
N5B C20B 1.565(10) .
N5B H5B 0.8800 .
C20B C25B 1.412(13) .
C20B C21B 1.534(12) .
C20B H20B 1.0000 .
C21B C22B 1.511(12) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B C23B 1.469(13) .
C22B H22C 0.9900 .
C22B H22D 0.9900 .
C23B C24B 1.514(13) .
C23B H23C 0.9900 .
C23B H23D 0.9900 .
C24B C25B 1.503(12) .
C24B H24C 0.9900 .
C24B H24D 0.9900 .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
O1 S1 1.471(3) .
S1 O3 1.430(4) .
S1 O2 1.451(5) .
S1 C26 1.818(4) .
C26 F3 1.311(5) .
C26 F2 1.363(5) .
C26 F1 1.367(6) .
O1B S1B 1.438(7) .
S1B O3B 1.429(8) .
S1B O2B 1.442(8) .
S1B C26B 1.819(8) .
C26B F3B 1.311(9) .
C26B F1B 1.357(9) .
C26B F2B 1.392(9) .
O4 S2 1.457(5) .
S2 O6 1.421(6) .
S2 O5 1.427(5) .
S2 C27 1.823(5) .
C27 F6 1.326(6) .
C27 F5 1.336(6) .
C27 F4 1.339(7) .
O4B S2B 1.456(7) .
S2B O6B 1.427(7) .
S2B O5B 1.427(7) .
S2B C27B 1.817(7) .
C27B F6B 1.324(8) .
C27B F4B 1.342(8) .
C27B F5B 1.346(8) .
C30 C31 1.366(6) .
C30 C32 1.387(5) 2_676
C30 H30 0.9500 .
C31 C32 1.382(6) .
C31 H31 0.9500 .
C32 C30 1.387(5) 2_676
C32 H32 0.9500 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 H45 0.9500 .
C40B C41B 1.3900 .
C40B C45B 1.3900 .
C40B H40B 0.9500 .
C41B C42B 1.3900 .
C41B H41B 0.9500 .
C42B C43B 1.3900 .
C42B H42B 0.9500 .
C43B C44B 1.3900 .
C43B H43B 0.9500 .
C44B C45B 1.3900 .
C44B H44B 0.9500 .
C45B H45B 0.9500 .
