#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:58:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179736 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/32/7003229.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_7003229
loop_
_publ_author_name
'Maiti, Biplab K.'
'Pal, Kuntal'
'Sarkar, Sabyasachi'
_publ_section_title
;
 Two enantiomers of [Cu3(mnt)3]3− as ligands to Cu(i) or Ag(i)
 in building [Cu6M2(mnt)6]4− complexes (M = Cu or Ag) with the
 reversal of the reaction by X− (X = Cl, Br)
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1003
_journal_page_last               1008
_journal_paper_doi               10.1039/b714550k
_journal_year                    2008
_chemical_formula_moiety         '3(C16 H36 N), C12 Cu3 N6 S6'
_chemical_formula_sum            'C60 H108 Cu3 N9 S6'
_chemical_formula_weight         1338.62
_chemical_name_common
;Tetrabutylammonium tris(2,2-dicyano-1,1-ethenedithiolato)tris-
cuprate(i)
;
_chemical_name_systematic
'Tetrabutylammonium tris(2,2-dicyano-1,1-ethenedithiolato)tris-cuprate(I)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 113.2850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   23.8615(14)
_cell_length_b                   16.7245(10)
_cell_length_c                   29.5431(18)
_cell_measurement_temperature    100(2)
_cell_volume                     10829.5(11)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, Ortep'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.2607
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            72060
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.9178
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2107
_refine_ls_number_reflns         49349
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0892P)²+30.5231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2493
_reflns_number_gt                22223
_reflns_number_total             49349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714550k.txt
_cod_data_source_block           9sepb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Empirical' changed to 'empirical'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7003229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.99030(7) 0.56577(11) 0.83437(7) 0.0406(5) Uani 1 1 d . . .
Cu2 Cu 0.87441(7) 0.55738(11) 0.83745(6) 0.0409(5) Uani 1 1 d . . .
Cu3 Cu 0.89475(7) 0.48707(11) 0.76082(7) 0.0396(5) Uani 1 1 d . . .
Cu4 Cu 0.33635(6) 0.08279(10) 0.82964(6) 0.0313(4) Uani 1 1 d . . .
Cu5 Cu 0.44784(6) 0.09163(10) 0.81738(6) 0.0291(4) Uani 1 1 d . . .
Cu6 Cu 0.44068(7) -0.00075(10) 0.88840(6) 0.0315(4) Uani 1 1 d . . .
Cu7 Cu 0.75058(8) 0.97037(13) 0.57240(7) 0.0511(6) Uani 1 1 d . . .
Cu8 Cu 0.66342(7) 1.04955(13) 0.50205(6) 0.0455(5) Uani 1 1 d . . .
Cu9 Cu 0.79007(8) 1.04814(14) 0.51019(6) 0.0547(6) Uani 1 1 d . . .
S1 S 0.99283(15) 0.4592(2) 0.78724(14) 0.0432(10) Uani 1 1 d . . .
S2 S 1.03361(18) 0.6510(3) 0.80050(18) 0.0520(11) Uani 1 1 d . . .
S3 S 0.96730(14) 0.5595(2) 0.90059(14) 0.0409(9) Uani 1 1 d . . .
S4 S 0.84705(16) 0.6787(3) 0.84989(16) 0.0517(11) Uani 1 1 d . . .
S5 S 0.83256(16) 0.4465(2) 0.79751(13) 0.0383(9) Uani 1 1 d . . .
S6 S 0.82189(15) 0.5254(2) 0.69040(14) 0.0383(9) Uani 1 1 d . . .
S7 S 0.30572(17) 0.2087(3) 0.83295(15) 0.0457(10) Uani 1 1 d . . .
S8 S 0.35417(14) 0.1008(2) 0.75997(12) 0.0306(8) Uani 1 1 d . . .
S9 S 0.50210(14) -0.0214(2) 0.85004(13) 0.0338(8) Uani 1 1 d . . .
S10 S 0.52196(15) 0.1772(2) 0.85516(14) 0.0352(9) Uani 1 1 d . . .
S11 S 0.34190(14) -0.0314(2) 0.87007(12) 0.0339(8) Uani 1 1 d . . .
S12 S 0.46322(13) 0.0391(2) 0.96546(12) 0.0319(8) Uani 1 1 d . . .
S13 S 0.83206(19) 0.9399(3) 0.55427(16) 0.0668(15) Uani 1 1 d . . .
S14 S 0.80468(17) 1.0276(3) 0.64467(15) 0.0499(11) Uani 1 1 d . . .
S15 S 0.65264(16) 0.9337(2) 0.53880(13) 0.0380(9) Uani 1 1 d . . .
S16 S 0.6224(2) 1.1295(3) 0.54072(18) 0.0634(13) Uani 1 1 d . . .
S17 S 0.69934(16) 1.0521(3) 0.44363(13) 0.0448(10) Uani 1 1 d . . .
S18 S 0.81847(19) 1.1710(3) 0.49956(17) 0.0669(14) Uani 1 1 d . . .
N1 N 1.0237(8) 0.4311(11) 0.6744(6) 0.089(6) Uani 1 1 d . . .
N2 N 1.0782(6) 0.6577(11) 0.6947(7) 0.082(6) Uani 1 1 d . . .
N3 N 1.0577(6) 0.7054(10) 0.9962(6) 0.070(5) Uani 1 1 d . . .
N4 N 0.9106(8) 0.8416(12) 0.9390(7) 0.095(6) Uani 1 1 d . . .
N5 N 0.6666(5) 0.4443(8) 0.7662(4) 0.044(3) Uani 1 1 d . . .
N6 N 0.6552(5) 0.5147(8) 0.6336(5) 0.051(4) Uani 1 1 d . . .
N7 N 0.2996(6) 0.3999(9) 0.7654(6) 0.065(5) Uani 1 1 d . . .
N8 N 0.3602(7) 0.2726(9) 0.6851(5) 0.060(4) Uani 1 1 d . . .
N9 N 0.6552(5) -0.0640(8) 0.9454(5) 0.047(3) Uani 1 1 d . . .
N10 N 0.6843(5) 0.1695(8) 0.9363(4) 0.042(3) Uani 1 1 d . . .
N11 N 0.2384(4) -0.0181(7) 0.9366(5) 0.045(3) Uani 1 1 d . . .
N12 N 0.3855(5) 0.0522(8) 1.0491(5) 0.044(3) Uani 1 1 d . . .
N13 N 1.0010(7) 0.9389(13) 0.6260(7) 0.121(8) Uani 1 1 d . . .
N14 N 0.9647(6) 1.0331(11) 0.7315(7) 0.101(7) Uani 1 1 d . . .
N15 N 0.5939(6) 0.8844(10) 0.6349(6) 0.069(5) Uani 1 1 d . . .
N16 N 0.5531(9) 1.1089(11) 0.6312(6) 0.088(6) Uani 1 1 d . . .
N17 N 0.6080(6) 1.2004(8) 0.3543(5) 0.052(4) Uani 1 1 d . . .
N18 N 0.7477(6) 1.3461(9) 0.4206(6) 0.061(4) Uani 1 1 d . . .
N19 N 0.4416(5) 0.2999(7) 0.9884(5) 0.041(3) Uani 1 1 d . . .
N20 N 0.1593(4) 0.4873(7) 0.9561(4) 0.037(3) Uani 1 1 d . . .
N21 N 0.1423(5) 0.9135(8) 0.7783(6) 0.059(4) Uani 1 1 d . . .
N22 N 0.7707(5) 0.4358(7) 0.9257(4) 0.037(3) Uani 1 1 d . . .
N23 N 0.4881(5) 0.4260(7) 0.6483(4) 0.039(3) Uani 1 1 d . . .
N24 N 0.8611(6) 0.2852(8) 0.6474(5) 0.053(4) Uani 1 1 d . . .
N25 N 0.5820(5) 0.4676(8) 0.3436(4) 0.042(3) Uani 1 1 d . . .
N26 N 0.7682(5) 0.7773(8) 0.6956(4) 0.043(3) Uani 1 1 d . . .
N27 N 0.8378(9) 0.9329(16) 0.3941(7) 0.115(8) Uani 1 1 d . . .
C1 C 1.0195(6) 0.5100(10) 0.7472(5) 0.046(4) Uani 1 1 d . . .
C2 C 1.0231(8) 0.4643(14) 0.7075(6) 0.074(7) Uani 1 1 d . . .
C3 C 1.0385(6) 0.5914(11) 0.7560(6) 0.051(4) Uani 1 1 d . . .
C4 C 1.0608(8) 0.6277(11) 0.7219(8) 0.065(5) Uani 1 1 d . . .
C5 C 0.9629(6) 0.6554(10) 0.9209(6) 0.046(4) Uani 1 1 d . . .
C7 C 0.9126(6) 0.7049(8) 0.9000(5) 0.037(4) Uani 1 1 d . . .
C6 C 1.0151(7) 0.6849(11) 0.9626(6) 0.053(5) Uani 1 1 d . . .
C8 C 0.9128(7) 0.7821(12) 0.9229(7) 0.059(5) Uani 1 1 d . . .
C9 C 0.7641(5) 0.4707(9) 0.7491(5) 0.041(4) Uani 1 1 d . . .
C10 C 0.7087(5) 0.4564(9) 0.7583(5) 0.035(3) Uani 1 1 d . . .
C11 C 0.7602(7) 0.5020(8) 0.7044(6) 0.042(4) Uani 1 1 d . . .
C12 C 0.7003(6) 0.5095(7) 0.6646(5) 0.028(3) Uani 1 1 d . . .
C13 C 0.3210(6) 0.2444(8) 0.7851(5) 0.034(3) Uani 1 1 d . . .
C15 C 0.3409(5) 0.2064(8) 0.7540(5) 0.032(3) Uani 1 1 d . . .
C14 C 0.3121(7) 0.3346(13) 0.7757(6) 0.056(5) Uani 1 1 d . . .
C16 C 0.3510(6) 0.2411(10) 0.7161(6) 0.042(4) Uani 1 1 d . . .
C17 C 0.5783(6) 0.1084(9) 0.8872(5) 0.036(3) Uani 1 1 d . . .
C19 C 0.5697(6) 0.0286(8) 0.8863(5) 0.033(3) Uani 1 1 d . . .
C18 C 0.6387(6) 0.1405(8) 0.9140(5) 0.029(3) Uani 1 1 d . . .
C20 C 0.6198(6) -0.0235(8) 0.9189(5) 0.036(3) Uani 1 1 d . . .
C21 C 0.3917(5) 0.0190(7) 0.9669(5) 0.027(2) Uani 1 1 d . . .
C23 C 0.3417(5) -0.0051(7) 0.9279(5) 0.027(2) Uani 1 1 d . . .
C22 C 0.3881(5) 0.0368(8) 1.0127(5) 0.033(2) Uani 1 1 d . . .
C24 C 0.2857(5) -0.0120(8) 0.9332(4) 0.033(2) Uani 1 1 d . . .
C25 C 0.8894(7) 0.9716(13) 0.6097(7) 0.074(4) Uani 1 1 d . . .
C27 C 0.8760(7) 1.0016(11) 0.6473(6) 0.058(5) Uani 1 1 d . . .
C26 C 0.9511(8) 0.9539(12) 0.6189(7) 0.074(4) Uani 1 1 d . . .
C28 C 0.9275(8) 1.0211(11) 0.6947(7) 0.068(6) Uani 1 1 d . . .
C29 C 0.6186(6) 0.9792(9) 0.5749(5) 0.039(4) Uani 1 1 d . . .
C31 C 0.6056(7) 1.0578(10) 0.5752(6) 0.050(4) Uani 1 1 d . . .
C30 C 0.6058(7) 0.9265(11) 0.6098(6) 0.052(4) Uani 1 1 d . . .
C32 C 0.5772(9) 1.0847(12) 0.6076(8) 0.075(6) Uani 1 1 d . . .
C33 C 0.7030(7) 1.1546(8) 0.4284(5) 0.035(3) Uani 1 1 d . . .
C35 C 0.7518(7) 1.1992(10) 0.4513(5) 0.045(4) Uani 1 1 d . . .
C34 C 0.6513(6) 1.1802(10) 0.3885(6) 0.051(3) Uani 1 1 d . . .
C36 C 0.7502(6) 1.2841(12) 0.4355(6) 0.051(3) Uani 1 1 d . . .
C37 C 0.4958(6) 0.2674(9) 0.9833(6) 0.042(4) Uani 1 1 d . . .
H37A H 0.4869 0.2621 0.9484 0.050 Uiso 1 1 calc R . .
H37B H 0.5030 0.2141 0.9973 0.050 Uiso 1 1 calc R . .
C38 C 0.5553(7) 0.3161(10) 1.0073(7) 0.062(5) Uani 1 1 d . . .
H38A H 0.5504 0.3673 0.9909 0.074 Uiso 1 1 calc R . .
H38B H 0.5629 0.3261 1.0416 0.074 Uiso 1 1 calc R . .
C39 C 0.6102(7) 0.2721(9) 1.0044(7) 0.052(4) Uani 1 1 d . . .
H39A H 0.6017 0.2599 0.9702 0.062 Uiso 1 1 calc R . .
H39B H 0.6455 0.3070 1.0166 0.062 Uiso 1 1 calc R . .
C40 C 0.6250(7) 0.1949(11) 1.0341(7) 0.068(6) Uani 1 1 d . . .
H40A H 0.6487 0.2069 1.0681 0.102 Uiso 1 1 calc R . .
H40B H 0.6480 0.1603 1.0219 0.102 Uiso 1 1 calc R . .
H40C H 0.5878 0.1689 1.0309 0.102 Uiso 1 1 calc R . .
C41 C 0.4258(7) 0.3821(9) 0.9659(7) 0.060(5) Uani 1 1 d . . .
H41A H 0.4584 0.4183 0.9848 0.073 Uiso 1 1 calc R . .
H41B H 0.3892 0.3999 0.9696 0.073 Uiso 1 1 calc R . .
C42 C 0.4151(12) 0.3904(12) 0.9113(9) 0.103(8) Uani 1 1 d . . .
H42A H 0.3872 0.3498 0.8914 0.124 Uiso 1 1 calc R . .
H42B H 0.4532 0.3867 0.9068 0.124 Uiso 1 1 calc R . .
C43 C 0.3859(14) 0.4785(15) 0.8979(13) 0.192(18) Uani 1 1 d D . .
H43A H 0.3496 0.4762 0.8676 0.231 Uiso 1 1 calc R . .
H43B H 0.3738 0.4970 0.9239 0.231 Uiso 1 1 calc R . .
C44 C 0.4292(15) 0.5351(16) 0.8921(12) 0.22(2) Uani 1 1 d D . .
H44A H 0.4582 0.5511 0.9240 0.335 Uiso 1 1 calc R . .
H44B H 0.4077 0.5813 0.8744 0.335 Uiso 1 1 calc R . .
H44C H 0.4503 0.5102 0.8741 0.335 Uiso 1 1 calc R . .
C45 C 0.4516(7) 0.3094(10) 1.0403(6) 0.052(5) Uani 1 1 d . . .
H45A H 0.4130 0.3258 1.0413 0.063 Uiso 1 1 calc R . .
H45B H 0.4798 0.3534 1.0534 0.063 Uiso 1 1 calc R . .
C46 C 0.4754(7) 0.2395(11) 1.0758(6) 0.062(5) Uani 1 1 d . . .
H46A H 0.4520 0.1921 1.0607 0.075 Uiso 1 1 calc R . .
H46B H 0.5175 0.2295 1.0808 0.075 Uiso 1 1 calc R . .
C47 C 0.4723(9) 0.2515(13) 1.1237(7) 0.081(7) Uani 1 1 d . . .
H47A H 0.4312 0.2677 1.1186 0.097 Uiso 1 1 calc R . .
H47B H 0.4997 0.2948 1.1407 0.097 Uiso 1 1 calc R . .
C48 C 0.4896(10) 0.1759(12) 1.1573(8) 0.098(8) Uani 1 1 d . . .
H48A H 0.4714 0.1295 1.1380 0.147 Uiso 1 1 calc R . .
H48B H 0.4749 0.1817 1.1830 0.147 Uiso 1 1 calc R . .
H48C H 0.5332 0.1698 1.1716 0.147 Uiso 1 1 calc R . .
C49 C 0.3901(6) 0.2419(8) 0.9636(5) 0.032(3) Uani 1 1 d . . .
H49A H 0.4006 0.1919 0.9816 0.038 Uiso 1 1 calc R . .
H49B H 0.3883 0.2317 0.9307 0.038 Uiso 1 1 calc R . .
C50 C 0.3267(6) 0.2650(8) 0.9588(5) 0.032(3) Uani 1 1 d . . .
H50A H 0.3288 0.2878 0.9897 0.038 Uiso 1 1 calc R . .
H50B H 0.3102 0.3053 0.9334 0.038 Uiso 1 1 calc R . .
C51 C 0.2854(6) 0.1944(8) 0.9462(6) 0.038(4) Uani 1 1 d . . .
H51A H 0.3022 0.1552 0.9724 0.045 Uiso 1 1 calc R . .
H51B H 0.2857 0.1706 0.9164 0.045 Uiso 1 1 calc R . .
C52 C 0.2184(6) 0.2101(11) 0.9384(6) 0.057(5) Uani 1 1 d . . .
H52A H 0.2170 0.2300 0.9684 0.086 Uiso 1 1 calc R . .
H52B H 0.1957 0.1612 0.9292 0.086 Uiso 1 1 calc R . .
H52C H 0.2010 0.2490 0.9127 0.086 Uiso 1 1 calc R . .
C53 C 0.1943(7) 0.4539(10) 0.9257(6) 0.053(4) Uani 1 1 d . . .
H53A H 0.2308 0.4860 0.9334 0.064 Uiso 1 1 calc R . .
H53B H 0.2075 0.4001 0.9373 0.064 Uiso 1 1 calc R . .
C54 C 0.1627(5) 0.4506(9) 0.8716(5) 0.036(4) Uani 1 1 d . . .
H54A H 0.1270 0.4168 0.8631 0.043 Uiso 1 1 calc R . .
H54B H 0.1489 0.5039 0.8593 0.043 Uiso 1 1 calc R . .
C55 C 0.2015(7) 0.4197(11) 0.8474(7) 0.061(5) Uani 1 1 d . . .
H55A H 0.2160 0.3668 0.8601 0.074 Uiso 1 1 calc R . .
H55B H 0.2369 0.4542 0.8553 0.074 Uiso 1 1 calc R . .
C56 C 0.1666(7) 0.4151(13) 0.7897(7) 0.077(6) Uani 1 1 d . . .
H56A H 0.1277 0.3901 0.7817 0.115 Uiso 1 1 calc R . .
H56B H 0.1902 0.3842 0.7761 0.115 Uiso 1 1 calc R . .
H56C H 0.1608 0.4681 0.7761 0.115 Uiso 1 1 calc R . .
C57 C 0.1399(5) 0.5736(7) 0.9399(5) 0.035(3) Uani 1 1 d . . .
H57A H 0.1144 0.5738 0.9049 0.042 Uiso 1 1 calc R . .
H57B H 0.1153 0.5928 0.9571 0.042 Uiso 1 1 calc R . .
C58 C 0.1921(6) 0.6310(8) 0.9493(5) 0.037(4) Uani 1 1 d . . .
H58A H 0.2147 0.6167 0.9295 0.044 Uiso 1 1 calc R . .
H58B H 0.2197 0.6298 0.9838 0.044 Uiso 1 1 calc R . .
C59 C 0.1635(8) 0.7150(10) 0.9350(7) 0.063(5) Uani 1 1 d . . .
H59A H 0.1381 0.7163 0.9000 0.075 Uiso 1 1 calc R . .
H59B H 0.1378 0.7263 0.9528 0.075 Uiso 1 1 calc R . .
C60 C 0.2134(8) 0.7794(11) 0.9472(7) 0.069(6) Uani 1 1 d . . .
H60A H 0.2413 0.7741 0.9810 0.103 Uiso 1 1 calc R . .
H60B H 0.1950 0.8314 0.9421 0.103 Uiso 1 1 calc R . .
H60C H 0.2351 0.7727 0.9261 0.103 Uiso 1 1 calc R . .
C61 C 0.2004(6) 0.4820(8) 1.0093(5) 0.038(4) Uani 1 1 d . . .
H61A H 0.2376 0.5106 1.0141 0.046 Uiso 1 1 calc R . .
H61B H 0.2112 0.4262 1.0169 0.046 Uiso 1 1 calc R . .
C62 C 0.1764(6) 0.5138(9) 1.0469(6) 0.048(4) Uani 1 1 d . . .
H62A H 0.1648 0.5694 1.0394 0.057 Uiso 1 1 calc R . .
H62B H 0.1400 0.4842 1.0434 0.057 Uiso 1 1 calc R . .
C63 C 0.2211(7) 0.5081(10) 1.0992(6) 0.060(5) Uani 1 1 d . . .
H63A H 0.2036 0.5311 1.1209 0.072 Uiso 1 1 calc R . .
H63B H 0.2578 0.5376 1.1035 0.072 Uiso 1 1 calc R . .
C64 C 0.2367(9) 0.4201(11) 1.1122(7) 0.077(6) Uani 1 1 d . . .
H64A H 0.1997 0.3893 1.1014 0.116 Uiso 1 1 calc R . .
H64B H 0.2579 0.4148 1.1473 0.116 Uiso 1 1 calc R . .
H64C H 0.2621 0.4011 1.0963 0.116 Uiso 1 1 calc R . .
C65 C 0.0999(5) 0.4410(8) 0.9431(5) 0.033(3) Uani 1 1 d . . .
H65A H 0.0744 0.4506 0.9086 0.039 Uiso 1 1 calc R . .
H65B H 0.0787 0.4621 0.9625 0.039 Uiso 1 1 calc R . .
C66 C 0.1072(6) 0.3507(9) 0.9514(6) 0.048(4) Uani 1 1 d . . .
H66A H 0.1316 0.3398 0.9859 0.057 Uiso 1 1 calc R . .
H66B H 0.1281 0.3283 0.9321 0.057 Uiso 1 1 calc R . .
C67 C 0.0441(6) 0.3119(9) 0.9363(6) 0.048(4) Uani 1 1 d . . .
H67A H 0.0236 0.3339 0.9560 0.058 Uiso 1 1 calc R . .
H67B H 0.0196 0.3238 0.9020 0.058 Uiso 1 1 calc R . .
C68 C 0.0501(8) 0.2233(10) 0.9434(7) 0.070(6) Uani 1 1 d . . .
H68A H 0.0691 0.2013 0.9230 0.104 Uiso 1 1 calc R . .
H68B H 0.0103 0.2001 0.9345 0.104 Uiso 1 1 calc R . .
H68C H 0.0746 0.2116 0.9773 0.104 Uiso 1 1 calc R . .
C69 C 0.1438(9) 0.9174(13) 0.7253(7) 0.088(6) Uani 1 1 d . . .
H69A H 0.1343 0.8647 0.7105 0.106 Uiso 1 1 calc R . .
H69B H 0.1119 0.9534 0.7051 0.106 Uiso 1 1 calc R . .
C70 C 0.2003(9) 0.9431(13) 0.7239(7) 0.088(6) Uani 1 1 d . . .
H70A H 0.2328 0.9078 0.7441 0.106 Uiso 1 1 calc R . .
H70B H 0.2097 0.9966 0.7375 0.106 Uiso 1 1 calc R . .
C71 C 0.1967(11) 0.9429(16) 0.6665(9) 0.108(8) Uani 1 1 d . . .
H71A H 0.2296 0.9739 0.6639 0.129 Uiso 1 1 calc R . .
H71B H 0.1979 0.8890 0.6550 0.129 Uiso 1 1 calc R . .
C72 C 0.1521(15) 0.971(4) 0.6460(19) 0.42(5) Uani 1 1 d . . .
H72A H 0.1460 1.0140 0.6654 0.634 Uiso 1 1 calc R . .
H72B H 0.1203 0.9323 0.6394 0.634 Uiso 1 1 calc R . .
H72C H 0.1511 0.9922 0.6155 0.634 Uiso 1 1 calc R . .
C73 C 0.1601(6) 0.9924(9) 0.8050(6) 0.053(4) Uani 1 1 d . . .
H73A H 0.2017 1.0049 0.8096 0.064 Uiso 1 1 calc R . .
H73B H 0.1590 0.9871 0.8373 0.064 Uiso 1 1 calc R . .
C74 C 0.1178(11) 1.0629(13) 0.7772(10) 0.164(15) Uani 1 1 d . . .
H74A H 0.0753 1.0485 0.7676 0.196 Uiso 1 1 calc R . .
H74B H 0.1244 1.0765 0.7478 0.196 Uiso 1 1 calc R . .
C75 C 0.1352(9) 1.1361(10) 0.8144(9) 0.080(7) Uani 1 1 d . . .
H75A H 0.1330 1.1196 0.8452 0.096 Uiso 1 1 calc R . .
H75B H 0.1767 1.1528 0.8214 0.096 Uiso 1 1 calc R . .
C76 C 0.0956(13) 1.1999(17) 0.7945(12) 0.190(19) Uani 1 1 d . . .
H76A H 0.0868 1.2042 0.7599 0.284 Uiso 1 1 calc R . .
H76B H 0.1143 1.2484 0.8108 0.284 Uiso 1 1 calc R . .
H76C H 0.0584 1.1910 0.7989 0.284 Uiso 1 1 calc R . .
C77 C 0.0799(7) 0.8894(11) 0.7720(9) 0.072(6) Uani 1 1 d . . .
H77A H 0.0515 0.9291 0.7514 0.086 Uiso 1 1 calc R . .
H77B H 0.0704 0.8392 0.7541 0.086 Uiso 1 1 calc R . .
C78 C 0.0688(8) 0.8800(13) 0.8156(9) 0.093(8) Uani 1 1 d . . .
H78A H 0.0804 0.9290 0.8346 0.112 Uiso 1 1 calc R . .
H78B H 0.0949 0.8376 0.8352 0.112 Uiso 1 1 calc R . .
C79 C 0.0005(7) 0.8597(11) 0.8063(7) 0.066(5) Uani 1 1 d . . .
H79A H -0.0249 0.9063 0.7928 0.080 Uiso 1 1 calc R . .
H79B H -0.0141 0.8168 0.7824 0.080 Uiso 1 1 calc R . .
C80 C -0.0045(10) 0.8367(14) 0.8503(8) 0.092(7) Uani 1 1 d . . .
H80A H 0.0342 0.8176 0.8732 0.139 Uiso 1 1 calc R . .
H80B H -0.0344 0.7950 0.8435 0.139 Uiso 1 1 calc R . .
H80C H -0.0169 0.8819 0.8642 0.139 Uiso 1 1 calc R . .
C81 C 0.1905(7) 0.8545(11) 0.8117(6) 0.062(5) Uani 1 1 d . . .
H81A H 0.2304 0.8720 0.8143 0.074 Uiso 1 1 calc R . .
H81B H 0.1903 0.8567 0.8445 0.074 Uiso 1 1 calc R . .
C82 C 0.1816(7) 0.7711(9) 0.7947(6) 0.044(4) Uani 1 1 d . . .
H82A H 0.1764 0.7684 0.7605 0.052 Uiso 1 1 calc R . .
H82B H 0.1453 0.7494 0.7973 0.052 Uiso 1 1 calc R . .
C83 C 0.2393(7) 0.7210(11) 0.8278(7) 0.065(5) Uani 1 1 d . . .
H83A H 0.2736 0.7349 0.8195 0.078 Uiso 1 1 calc R . .
H83B H 0.2501 0.7342 0.8622 0.078 Uiso 1 1 calc R . .
C84 C 0.2271(9) 0.6340(11) 0.8204(8) 0.092(7) Uani 1 1 d . . .
H84A H 0.2021 0.6174 0.8373 0.138 Uiso 1 1 calc R . .
H84B H 0.2650 0.6053 0.8333 0.138 Uiso 1 1 calc R . .
H84C H 0.2064 0.6230 0.7858 0.138 Uiso 1 1 calc R . .
C85 C 0.7897(8) 0.3773(11) 0.8943(6) 0.061(5) Uani 1 1 d . . .
H85A H 0.8252 0.3989 0.8903 0.073 Uiso 1 1 calc R . .
H85B H 0.7569 0.3743 0.8618 0.073 Uiso 1 1 calc R . .
C86 C 0.8047(8) 0.2920(9) 0.9149(7) 0.059(5) Uani 1 1 d . . .
H86A H 0.7697 0.2696 0.9194 0.070 Uiso 1 1 calc R . .
H86B H 0.8387 0.2935 0.9467 0.070 Uiso 1 1 calc R . .
C87 C 0.8210(8) 0.2392(10) 0.8793(7) 0.066(5) Uani 1 1 d . . .
H87A H 0.8491 0.2678 0.8688 0.079 Uiso 1 1 calc R . .
H87B H 0.8412 0.1911 0.8963 0.079 Uiso 1 1 calc R . .
C88 C 0.7649(10) 0.2165(15) 0.8347(7) 0.110(9) Uani 1 1 d . . .
H88A H 0.7312 0.2087 0.8443 0.165 Uiso 1 1 calc R . .
H88B H 0.7725 0.1678 0.8209 0.165 Uiso 1 1 calc R . .
H88C H 0.7552 0.2584 0.8107 0.165 Uiso 1 1 calc R . .
C89 C 0.7625(7) 0.5182(12) 0.9005(6) 0.065(6) Uani 1 1 d . . .
H89A H 0.7994 0.5306 0.8956 0.078 Uiso 1 1 calc R . .
H89B H 0.7295 0.5142 0.8682 0.078 Uiso 1 1 calc R . .
C90 C 0.7490(7) 0.5864(9) 0.9273(6) 0.048(4) Uani 1 1 d . . .
H90A H 0.7869 0.6058 0.9524 0.057 Uiso 1 1 calc R . .
H90B H 0.7233 0.5678 0.9437 0.057 Uiso 1 1 calc R . .
C91 C 0.7170(7) 0.6549(11) 0.8922(6) 0.062(5) Uani 1 1 d . . .
H91A H 0.7413 0.6714 0.8743 0.075 Uiso 1 1 calc R . .
H91B H 0.6777 0.6368 0.8686 0.075 Uiso 1 1 calc R . .
C92 C 0.7084(9) 0.7223(12) 0.9200(8) 0.085(7) Uani 1 1 d . . .
H92A H 0.6765 0.7101 0.9310 0.127 Uiso 1 1 calc R . .
H92B H 0.6973 0.7688 0.8992 0.127 Uiso 1 1 calc R . .
H92C H 0.7456 0.7325 0.9479 0.127 Uiso 1 1 calc R . .
C93 C 0.7130(7) 0.4089(9) 0.9298(5) 0.043(4) Uani 1 1 d . . .
H93A H 0.7086 0.4378 0.9567 0.052 Uiso 1 1 calc R . .
H93B H 0.7168 0.3526 0.9383 0.052 Uiso 1 1 calc R . .
C94 C 0.6551(6) 0.4205(9) 0.8837(6) 0.046(4) Uani 1 1 d . . .
H94A H 0.6615 0.4000 0.8554 0.055 Uiso 1 1 calc R . .
H94B H 0.6462 0.4771 0.8785 0.055 Uiso 1 1 calc R . .
C95 C 0.5999(7) 0.3771(9) 0.8878(6) 0.052(4) Uani 1 1 d . . .
H95A H 0.5971 0.3917 0.9186 0.063 Uiso 1 1 calc R . .
H95B H 0.6061 0.3198 0.8880 0.063 Uiso 1 1 calc R . .
C96 C 0.5394(6) 0.3997(10) 0.8440(6) 0.058(5) Uani 1 1 d . . .
H96A H 0.5285 0.4537 0.8480 0.087 Uiso 1 1 calc R . .
H96B H 0.5075 0.3642 0.8434 0.087 Uiso 1 1 calc R . .
H96C H 0.5448 0.3952 0.8136 0.087 Uiso 1 1 calc R . .
C97 C 0.8207(6) 0.4419(9) 0.9779(5) 0.043(4) Uani 1 1 d . . .
H97A H 0.8077 0.4799 0.9966 0.052 Uiso 1 1 calc R . .
H97B H 0.8251 0.3903 0.9938 0.052 Uiso 1 1 calc R . .
C98 C 0.8802(7) 0.4670(12) 0.9793(7) 0.068(5) Uani 1 1 d . . .
H98A H 0.8761 0.5157 0.9604 0.081 Uiso 1 1 calc R . .
H98B H 0.8971 0.4257 0.9653 0.081 Uiso 1 1 calc R . .
C99 C 0.9233(7) 0.4816(15) 1.0350(7) 0.086(7) Uani 1 1 d . . .
H99A H 0.9055 0.5229 1.0483 0.103 Uiso 1 1 calc R . .
H99B H 0.9254 0.4329 1.0535 0.103 Uiso 1 1 calc R . .
C100 C 0.9879(8) 0.5067(12) 1.0426(8) 0.086(7) Uani 1 1 d . . .
H10U H 1.0105 0.4606 1.0399 0.129 Uiso 1 1 calc R . .
H10V H 1.0079 0.5300 1.0747 0.129 Uiso 1 1 calc R . .
H10W H 0.9862 0.5451 1.0180 0.129 Uiso 1 1 calc R . .
C101 C 0.4673(7) 0.3867(10) 0.6002(6) 0.050(4) Uani 1 1 d . . .
H10A H 0.4403 0.4230 0.5756 0.060 Uiso 1 1 calc R . .
H10B H 0.4436 0.3399 0.6010 0.060 Uiso 1 1 calc R . .
C102 C 0.5193(8) 0.3602(12) 0.5840(7) 0.070(6) Uani 1 1 d . . .
H10C H 0.5481 0.3271 0.6096 0.084 Uiso 1 1 calc R . .
H10D H 0.5409 0.4073 0.5803 0.084 Uiso 1 1 calc R . .
C103 C 0.4947(10) 0.3122(14) 0.5341(9) 0.101(8) Uani 1 1 d . . .
H10E H 0.4680 0.3465 0.5081 0.121 Uiso 1 1 calc R . .
H10F H 0.5289 0.2975 0.5259 0.121 Uiso 1 1 calc R . .
C104 C 0.4624(7) 0.2420(12) 0.5360(7) 0.080(7) Uani 1 1 d . . .
H10G H 0.4901 0.2041 0.5580 0.121 Uiso 1 1 calc R . .
H10H H 0.4441 0.2190 0.5036 0.121 Uiso 1 1 calc R . .
H10I H 0.4312 0.2552 0.5476 0.121 Uiso 1 1 calc R . .
C105 C 0.5233(6) 0.5019(10) 0.6481(6) 0.053(4) Uani 1 1 d . . .
H10J H 0.5603 0.4867 0.6441 0.064 Uiso 1 1 calc R . .
H10K H 0.5354 0.5271 0.6801 0.064 Uiso 1 1 calc R . .
C106 C 0.4900(6) 0.5639(10) 0.6088(5) 0.048(4) Uani 1 1 d . . .
H10L H 0.4493 0.5727 0.6077 0.057 Uiso 1 1 calc R . .
H10M H 0.4864 0.5451 0.5767 0.057 Uiso 1 1 calc R . .
C107 C 0.5276(7) 0.6446(10) 0.6221(8) 0.068(6) Uani 1 1 d . . .
H10N H 0.5314 0.6632 0.6542 0.082 Uiso 1 1 calc R . .
H10O H 0.5683 0.6357 0.6232 0.082 Uiso 1 1 calc R . .
C108 C 0.4949(8) 0.7074(11) 0.5832(7) 0.074(6) Uani 1 1 d . . .
H10P H 0.4541 0.6899 0.5639 0.111 Uiso 1 1 calc R . .
H10Q H 0.5164 0.7148 0.5620 0.111 Uiso 1 1 calc R . .
H10R H 0.4937 0.7571 0.5990 0.111 Uiso 1 1 calc R . .
C109 C 0.4299(8) 0.4453(10) 0.6563(6) 0.055(5) Uani 1 1 d . . .
H10S H 0.4015 0.4722 0.6271 0.066 Uiso 1 1 calc R . .
H10T H 0.4111 0.3954 0.6597 0.066 Uiso 1 1 calc R . .
C110 C 0.4391(7) 0.4968(11) 0.7005(6) 0.062(5) Uani 1 1 d . . .
H11G H 0.4545 0.5488 0.6966 0.074 Uiso 1 1 calc R . .
H11H H 0.4687 0.4720 0.7300 0.074 Uiso 1 1 calc R . .
C111 C 0.3780(7) 0.5064(11) 0.7057(5) 0.059(5) Uani 1 1 d . . .
H11I H 0.3476 0.5274 0.6752 0.071 Uiso 1 1 calc R . .
H11J H 0.3640 0.4547 0.7119 0.071 Uiso 1 1 calc R . .
C112 C 0.3855(10) 0.5629(13) 0.7478(7) 0.097(7) Uani 1 1 d . . .
H11K H 0.4234 0.5520 0.7749 0.146 Uiso 1 1 calc R . .
H11L H 0.3524 0.5554 0.7581 0.146 Uiso 1 1 calc R . .
H11M H 0.3854 0.6171 0.7371 0.146 Uiso 1 1 calc R . .
C113 C 0.5308(7) 0.3735(10) 0.6876(6) 0.055(5) Uani 1 1 d . . .
H11N H 0.5394 0.3978 0.7195 0.066 Uiso 1 1 calc R . .
H11O H 0.5689 0.3693 0.6833 0.066 Uiso 1 1 calc R . .
C114 C 0.5037(8) 0.2859(11) 0.6869(7) 0.064(5) Uani 1 1 d . . .
H11P H 0.4597 0.2888 0.6759 0.077 Uiso 1 1 calc R . .
H11Q H 0.5131 0.2524 0.6640 0.077 Uiso 1 1 calc R . .
C115 C 0.5287(10) 0.2524(14) 0.7336(8) 0.103(8) Uani 1 1 d . . .
H11R H 0.5130 0.1984 0.7311 0.123 Uiso 1 1 calc R . .
H11S H 0.5128 0.2821 0.7542 0.123 Uiso 1 1 calc R . .
C116 C 0.5944(8) 0.2481(12) 0.7598(8) 0.078(6) Uani 1 1 d . . .
H11T H 0.6112 0.2143 0.7421 0.117 Uiso 1 1 calc R . .
H11U H 0.6041 0.2264 0.7922 0.117 Uiso 1 1 calc R . .
H11V H 0.6115 0.3008 0.7626 0.117 Uiso 1 1 calc R . .
C117 C 0.8906(7) 0.2199(10) 0.6300(6) 0.051(4) Uani 1 1 d . . .
H11A H 0.8739 0.2211 0.5942 0.061 Uiso 1 1 calc R . .
H11B H 0.8791 0.1691 0.6397 0.061 Uiso 1 1 calc R . .
C118 C 0.9607(9) 0.2226(19) 0.6488(9) 0.122(11) Uani 1 1 d . . .
H11C H 0.9738 0.2750 0.6429 0.147 Uiso 1 1 calc R . .
H11D H 0.9788 0.2121 0.6839 0.147 Uiso 1 1 calc R . .
C119 C 0.9793(18) 0.163(2) 0.6232(15) 0.172(17) Uani 1 1 d . . .
H11E H 1.0180 0.1423 0.6461 0.206 Uiso 1 1 calc R . .
H11F H 0.9500 0.1201 0.6156 0.206 Uiso 1 1 calc R . .
C120 C 0.9861(12) 0.180(3) 0.5830(14) 0.24(3) Uani 1 1 d . . .
H12A H 0.9703 0.2330 0.5722 0.363 Uiso 1 1 calc R . .
H12B H 0.9644 0.1421 0.5581 0.363 Uiso 1 1 calc R . .
H12C H 1.0286 0.1789 0.5890 0.363 Uiso 1 1 calc R . .
C121 C 0.8661(8) 0.3673(11) 0.6268(5) 0.063(5) Uani 1 1 d D . .
H12D H 0.9090 0.3798 0.6369 0.076 Uiso 1 1 calc R . .
H12E H 0.8491 0.4065 0.6421 0.076 Uiso 1 1 calc R . .
C122 C 0.8348(11) 0.3776(14) 0.5709(6) 0.110(9) Uani 1 1 d D . .
H12F H 0.7913 0.3684 0.5600 0.132 Uiso 1 1 calc R . .
H12G H 0.8510 0.3392 0.5546 0.132 Uiso 1 1 calc R . .
C125 C 0.7946(7) 0.2633(11) 0.6340(7) 0.067(6) Uani 1 1 d . . .
H12I H 0.7753 0.2571 0.5985 0.080 Uiso 1 1 calc R . .
H12J H 0.7935 0.2115 0.6485 0.080 Uiso 1 1 calc R . .
C126 C 0.7567(8) 0.3194(13) 0.6491(8) 0.079(6) Uani 1 1 d . . .
H12K H 0.7502 0.3674 0.6292 0.095 Uiso 1 1 calc R . .
H12L H 0.7798 0.3346 0.6831 0.095 Uiso 1 1 calc R . .
C127 C 0.6952(8) 0.2887(14) 0.6448(8) 0.095(8) Uani 1 1 d . . .
H12M H 0.6738 0.2650 0.6125 0.114 Uiso 1 1 calc R . .
H12N H 0.6709 0.3328 0.6484 0.114 Uiso 1 1 calc R . .
C128 C 0.7040(11) 0.224(2) 0.6859(9) 0.148(13) Uani 1 1 d . . .
H12O H 0.7083 0.1724 0.6739 0.223 Uiso 1 1 calc R . .
H12P H 0.6690 0.2247 0.6944 0.223 Uiso 1 1 calc R . .
H12Q H 0.7399 0.2368 0.7146 0.223 Uiso 1 1 calc R . .
C129 C 0.8924(8) 0.2940(14) 0.7040(6) 0.073(6) Uani 1 1 d . . .
H12R H 0.9345 0.3097 0.7126 0.087 Uiso 1 1 calc R . .
H12S H 0.8725 0.3370 0.7141 0.087 Uiso 1 1 calc R . .
C130 C 0.8917(10) 0.2207(12) 0.7331(6) 0.081(7) Uani 1 1 d . . .
H13A H 0.9134 0.1774 0.7252 0.097 Uiso 1 1 calc R . .
H13B H 0.8501 0.2037 0.7253 0.097 Uiso 1 1 calc R . .
C131 C 0.9237(9) 0.2428(14) 0.7890(7) 0.085(7) Uani 1 1 d . . .
H13C H 0.9635 0.2659 0.7959 0.102 Uiso 1 1 calc R . .
H13D H 0.8994 0.2815 0.7977 0.102 Uiso 1 1 calc R . .
C132 C 0.9303(13) 0.1662(15) 0.8187(8) 0.130(11) Uani 1 1 d . . .
H13E H 0.8946 0.1587 0.8256 0.196 Uiso 1 1 calc R . .
H13F H 0.9655 0.1701 0.8491 0.196 Uiso 1 1 calc R . .
H13G H 0.9348 0.1215 0.8000 0.196 Uiso 1 1 calc R . .
C133 C 0.5664(8) 0.4492(18) 0.3882(6) 0.117(11) Uani 1 1 d . . .
H13H H 0.5557 0.4990 0.3996 0.140 Uiso 1 1 calc R . .
H13I H 0.5305 0.4153 0.3772 0.140 Uiso 1 1 calc R . .
C134 C 0.6119(7) 0.4121(10) 0.4281(6) 0.061(5) Uani 1 1 d . . .
H13J H 0.6501 0.4408 0.4377 0.073 Uiso 1 1 calc R . .
H13K H 0.6180 0.3574 0.4201 0.073 Uiso 1 1 calc R . .
C135 C 0.5875(9) 0.4140(12) 0.4718(6) 0.073(6) Uani 1 1 d . . .
H13L H 0.5787 0.4685 0.4782 0.087 Uiso 1 1 calc R . .
H13M H 0.5506 0.3825 0.4629 0.087 Uiso 1 1 calc R . .
C136 C 0.6393(10) 0.3783(17) 0.5181(7) 0.113(9) Uani 1 1 d . . .
H13N H 0.6626 0.3409 0.5080 0.170 Uiso 1 1 calc R . .
H13O H 0.6217 0.3513 0.5381 0.170 Uiso 1 1 calc R . .
H13P H 0.6654 0.4205 0.5369 0.170 Uiso 1 1 calc R . .
C137 C 0.6414(10) 0.5178(11) 0.3588(6) 0.076(6) Uani 1 1 d . . .
H13Q H 0.6749 0.4844 0.3797 0.091 Uiso 1 1 calc R . .
H13R H 0.6483 0.5286 0.3291 0.091 Uiso 1 1 calc R . .
C138 C 0.6459(9) 0.5953(15) 0.3848(7) 0.104(8) Uani 1 1 d . . .
H13S H 0.6423 0.5877 0.4161 0.125 Uiso 1 1 calc R . .
H13T H 0.6148 0.6325 0.3648 0.125 Uiso 1 1 calc R . .
C139 C 0.7135(11) 0.626(2) 0.3926(9) 0.17(2) Uani 1 1 d . . .
H13U H 0.7210 0.6152 0.3632 0.204 Uiso 1 1 calc R . .
H13V H 0.7169 0.6828 0.3988 0.204 Uiso 1 1 calc R . .
C140 C 0.753(3) 0.588(2) 0.4299(17) 0.32(4) Uani 1 1 d . . .
H14U H 0.7407 0.5890 0.4570 0.474 Uiso 1 1 calc R . .
H14V H 0.7923 0.6133 0.4395 0.474 Uiso 1 1 calc R . .
H14W H 0.7561 0.5334 0.4208 0.474 Uiso 1 1 calc R . .
C141 C 0.5933(7) 0.3874(8) 0.3239(5) 0.039(4) Uani 1 1 d . . .
H14J H 0.5573 0.3540 0.3156 0.046 Uiso 1 1 calc R . .
H14K H 0.6270 0.3604 0.3494 0.046 Uiso 1 1 calc R . .
C142 C 0.6084(6) 0.3985(9) 0.2765(5) 0.033(3) Uani 1 1 d . . .
H14L H 0.5785 0.4334 0.2530 0.040 Uiso 1 1 calc R . .
H14M H 0.6485 0.4224 0.2857 0.040 Uiso 1 1 calc R . .
C143 C 0.6069(8) 0.3157(10) 0.2538(6) 0.060(5) Uani 1 1 d . . .
H14N H 0.6333 0.2797 0.2789 0.072 Uiso 1 1 calc R . .
H14O H 0.5657 0.2946 0.2421 0.072 Uiso 1 1 calc R . .
C144 C 0.6272(7) 0.3185(10) 0.2115(5) 0.052(5) Uani 1 1 d . . .
H14P H 0.5974 0.3467 0.1843 0.079 Uiso 1 1 calc R . .
H14Q H 0.6314 0.2650 0.2014 0.079 Uiso 1 1 calc R . .
H14R H 0.6657 0.3455 0.2218 0.079 Uiso 1 1 calc R . .
C145 C 0.5297(7) 0.5132(12) 0.3032(6) 0.076(7) Uani 1 1 d . . .
H14A H 0.5203 0.5603 0.3180 0.091 Uiso 1 1 calc R . .
H14B H 0.5445 0.5314 0.2787 0.091 Uiso 1 1 calc R . .
C146 C 0.4740(7) 0.4693(10) 0.2783(6) 0.054(4) Uani 1 1 d . . .
H14C H 0.4617 0.4435 0.3024 0.065 Uiso 1 1 calc R . .
H14D H 0.4803 0.4282 0.2577 0.065 Uiso 1 1 calc R . .
C147 C 0.4201(10) 0.5316(18) 0.2442(11) 0.139(12) Uani 1 1 d . . .
H14E H 0.4081 0.5659 0.2652 0.166 Uiso 1 1 calc R . .
H14F H 0.4356 0.5651 0.2250 0.166 Uiso 1 1 calc R . .
C148 C 0.3671(8) 0.4862(16) 0.2111(7) 0.111(9) Uani 1 1 d . . .
H14G H 0.3360 0.5226 0.1913 0.166 Uiso 1 1 calc R . .
H14H H 0.3516 0.4536 0.2303 0.166 Uiso 1 1 calc R . .
H14I H 0.3791 0.4527 0.1901 0.166 Uiso 1 1 calc R . .
C149 C 0.8321(6) 0.7505(9) 0.7020(6) 0.047(4) Uani 1 1 d . . .
H14S H 0.8571 0.7472 0.7370 0.057 Uiso 1 1 calc R . .
H14T H 0.8292 0.6971 0.6885 0.057 Uiso 1 1 calc R . .
C150 C 0.8637(7) 0.8017(9) 0.6791(7) 0.061(5) Uani 1 1 d . . .
H15A H 0.8764 0.8507 0.6979 0.073 Uiso 1 1 calc R . .
H15B H 0.8356 0.8157 0.6460 0.073 Uiso 1 1 calc R . .
C151 C 0.9196(8) 0.7599(13) 0.6768(9) 0.094(8) Uani 1 1 d . . .
H15C H 0.9452 0.7992 0.6701 0.112 Uiso 1 1 calc R . .
H15D H 0.9432 0.7356 0.7084 0.112 Uiso 1 1 calc R . .
C152 C 0.9019(8) 0.6982(14) 0.6383(8) 0.088(7) Uani 1 1 d . . .
H15E H 0.8694 0.6665 0.6403 0.132 Uiso 1 1 calc R . .
H15F H 0.9363 0.6645 0.6430 0.132 Uiso 1 1 calc R . .
H15G H 0.8885 0.7232 0.6065 0.132 Uiso 1 1 calc R . .
C153 C 0.7242(7) 0.7758(9) 0.6407(6) 0.049(4) Uani 1 1 d . . .
H15H H 0.6831 0.7850 0.6386 0.058 Uiso 1 1 calc R . .
H15I H 0.7346 0.8197 0.6241 0.058 Uiso 1 1 calc R . .
C154 C 0.7245(8) 0.7019(10) 0.6146(6) 0.062(5) Uani 1 1 d . . .
H15J H 0.7277 0.6573 0.6364 0.074 Uiso 1 1 calc R . .
H15K H 0.7608 0.7015 0.6073 0.074 Uiso 1 1 calc R . .
C155 C 0.6687(9) 0.6880(13) 0.5661(7) 0.087(7) Uani 1 1 d . . .
H15L H 0.6328 0.6809 0.5734 0.105 Uiso 1 1 calc R . .
H15M H 0.6622 0.7350 0.5453 0.105 Uiso 1 1 calc R . .
C156 C 0.6763(9) 0.6164(11) 0.5387(7) 0.076(6) Uani 1 1 d . . .
H15N H 0.7132 0.6216 0.5333 0.114 Uiso 1 1 calc R . .
H15O H 0.6422 0.6126 0.5075 0.114 Uiso 1 1 calc R . .
H15P H 0.6784 0.5691 0.5576 0.114 Uiso 1 1 calc R . .
C157 C 0.7698(8) 0.8646(10) 0.7132(7) 0.063(5) Uani 1 1 d . . .
H15Q H 0.7816 0.8989 0.6920 0.076 Uiso 1 1 calc R . .
H15R H 0.7288 0.8798 0.7091 0.076 Uiso 1 1 calc R . .
C158 C 0.8123(11) 0.8807(11) 0.7660(6) 0.082(7) Uani 1 1 d . . .
H15S H 0.7988 0.8503 0.7878 0.098 Uiso 1 1 calc R . .
H15T H 0.8530 0.8629 0.7712 0.098 Uiso 1 1 calc R . .
C159 C 0.8139(8) 0.9639(10) 0.7779(7) 0.065(5) Uani 1 1 d . . .
H15U H 0.7752 0.9778 0.7793 0.078 Uiso 1 1 calc R . .
H15V H 0.8172 0.9941 0.7510 0.078 Uiso 1 1 calc R . .
C160 C 0.8668(14) 0.993(2) 0.8277(13) 0.177(15) Uani 1 1 d . . .
H16L H 0.8810 0.9482 0.8498 0.266 Uiso 1 1 calc R . .
H16M H 0.8513 1.0334 0.8426 0.266 Uiso 1 1 calc R . .
H16N H 0.8999 1.0140 0.8207 0.266 Uiso 1 1 calc R . .
C161 C 0.7472(7) 0.7221(10) 0.7248(6) 0.050(4) Uani 1 1 d . . .
H16O H 0.7798 0.7161 0.7572 0.059 Uiso 1 1 calc R . .
H16P H 0.7401 0.6701 0.7090 0.059 Uiso 1 1 calc R . .
C162 C 0.6907(8) 0.7472(11) 0.7312(6) 0.062(5) Uani 1 1 d . . .
H16Q H 0.6597 0.7636 0.6998 0.074 Uiso 1 1 calc R . .
H16R H 0.6995 0.7920 0.7538 0.074 Uiso 1 1 calc R . .
C163 C 0.6670(7) 0.6733(12) 0.7525(6) 0.063(5) Uani 1 1 d . . .
H16S H 0.6547 0.6303 0.7285 0.076 Uiso 1 1 calc R . .
H16T H 0.6994 0.6537 0.7822 0.076 Uiso 1 1 calc R . .
C164 C 0.6155(10) 0.6982(14) 0.7635(8) 0.101(8) Uani 1 1 d . . .
H16U H 0.6283 0.7391 0.7883 0.151 Uiso 1 1 calc R . .
H16V H 0.6002 0.6533 0.7753 0.151 Uiso 1 1 calc R . .
H16W H 0.5839 0.7188 0.7341 0.151 Uiso 1 1 calc R . .
C165 C 0.8638(9) 0.8621(15) 0.3791(8) 0.096(8) Uani 1 1 d . . .
H16C H 0.8815 0.8287 0.4082 0.115 Uiso 1 1 calc R . .
H16D H 0.8976 0.8815 0.3717 0.115 Uiso 1 1 calc R . .
C166 C 0.8276(9) 0.8076(14) 0.3377(6) 0.088(8) Uani 1 1 d . . .
H16E H 0.7916 0.7893 0.3423 0.105 Uiso 1 1 calc R . .
H16F H 0.8141 0.8367 0.3068 0.105 Uiso 1 1 calc R . .
C167 C 0.8626(13) 0.741(3) 0.3355(13) 0.21(2) Uani 1 1 d . . .
H16G H 0.8752 0.7112 0.3659 0.255 Uiso 1 1 calc R . .
H16H H 0.8990 0.7594 0.3314 0.255 Uiso 1 1 calc R . .
C168 C 0.821(3) 0.684(2) 0.288(2) 0.62(9) Uani 1 1 d . . .
H16I H 0.8454 0.6404 0.2850 0.926 Uiso 1 1 calc R . .
H16J H 0.8066 0.7150 0.2584 0.926 Uiso 1 1 calc R . .
H16K H 0.7866 0.6630 0.2936 0.926 Uiso 1 1 calc R . .
C169 C 0.8226(9) 0.9935(15) 0.3511(7) 0.087(7) Uani 1 1 d . . .
H16A H 0.8577 0.9980 0.3425 0.105 Uiso 1 1 calc R . .
H16B H 0.7890 0.9726 0.3226 0.105 Uiso 1 1 calc R . .
C170 C 0.8055(12) 1.0772(19) 0.3626(10) 0.135(8) Uani 1 1 d . . .
H17J H 0.7730 1.0744 0.3745 0.162 Uiso 1 1 calc R . .
H17K H 0.8404 1.1037 0.3872 0.162 Uiso 1 1 calc R . .
C171 C 0.7860(9) 1.1173(17) 0.3173(10) 0.117(10) Uani 1 1 d . . .
H17L H 0.7551 1.0853 0.2924 0.140 Uiso 1 1 calc R . .
H17M H 0.8203 1.1225 0.3077 0.140 Uiso 1 1 calc R . .
C172 C 0.7593(11) 1.2024(13) 0.3185(8) 0.100(8) Uani 1 1 d . . .
H17N H 0.7253 1.1978 0.3279 0.150 Uiso 1 1 calc R . .
H17O H 0.7460 1.2262 0.2864 0.150 Uiso 1 1 calc R . .
H17P H 0.7902 1.2353 0.3419 0.150 Uiso 1 1 calc R . .
C173 C 0.7796(10) 0.912(2) 0.4000(8) 0.129(12) Uani 1 1 d . . .
H17A H 0.7481 0.9008 0.3677 0.154 Uiso 1 1 calc R . .
H17B H 0.7666 0.9576 0.4134 0.154 Uiso 1 1 calc R . .
C174 C 0.7848(12) 0.8350(17) 0.4353(8) 0.111(9) Uani 1 1 d . . .
H17C H 0.7889 0.7857 0.4196 0.134 Uiso 1 1 calc R . .
H17D H 0.8194 0.8403 0.4666 0.134 Uiso 1 1 calc R . .
C175 C 0.7243(14) 0.8365(16) 0.4426(11) 0.143(13) Uani 1 1 d . . .
H17E H 0.6901 0.8254 0.4118 0.172 Uiso 1 1 calc R . .
H17F H 0.7181 0.8883 0.4547 0.172 Uiso 1 1 calc R . .
C176 C 0.7311(15) 0.767(3) 0.4831(16) 0.28(3) Uani 1 1 d . . .
H17G H 0.7731 0.7622 0.5054 0.415 Uiso 1 1 calc R . .
H17H H 0.7174 0.7167 0.4665 0.415 Uiso 1 1 calc R . .
H17I H 0.7068 0.7803 0.5013 0.415 Uiso 1 1 calc R . .
C177 C 0.8853(11) 0.9651(15) 0.4434(8) 0.101(8) Uani 1 1 d D . .
H17Q H 0.8651 1.0055 0.4551 0.121 Uiso 1 1 calc R . .
H17R H 0.8957 0.9215 0.4669 0.121 Uiso 1 1 calc R . .
C178 C 0.9438(11) 1.0005(17) 0.4458(14) 0.179(17) Uani 1 1 d D . .
H17S H 0.9336 1.0309 0.4156 0.215 Uiso 1 1 calc R . .
H17T H 0.9685 0.9558 0.4435 0.215 Uiso 1 1 calc R . .
C179 C 0.9881(18) 1.056(2) 0.4887(12) 0.29(3) Uani 1 1 d D . .
H17U H 0.9639 1.0813 0.5043 0.349 Uiso 1 1 calc R . .
H17V H 1.0171 1.0212 0.5131 0.349 Uiso 1 1 calc R . .
C180 C 1.0240(17) 1.120(4) 0.476(2) 1.02(11) Uani 1 1 d D . .
H18A H 1.0656 1.1194 0.4997 1.533 Uiso 1 1 calc R . .
H18B H 1.0064 1.1717 0.4774 1.533 Uiso 1 1 calc R . .
H18C H 1.0228 1.1115 0.4438 1.533 Uiso 1 1 calc R . .
C181 C 0.822(2) 0.519(5) 0.516(2) 0.77(12) Uani 1 1 d D . .
H18D H 0.8492 0.5639 0.5208 1.148 Uiso 1 1 calc R . .
H18E H 0.7828 0.5383 0.5128 1.148 Uiso 1 1 calc R . .
H18F H 0.8179 0.4920 0.4859 1.148 Uiso 1 1 calc R . .
C182 C 0.8468(12) 0.4641(14) 0.5578(9) 0.135(8) Uani 1 1 d D . .
H18G H 0.8442 0.4952 0.5845 0.162 Uiso 1 1 calc R . .
H18H H 0.8899 0.4628 0.5641 0.162 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
S2 Cu1 S3 138.16(18) . . ?
S2 Cu1 S1 95.60(17) . . ?
S3 Cu1 S1 125.01(17) . . ?
S2 Cu1 Cu3 109.63(14) . . ?
S3 Cu1 Cu3 104.63(12) . . ?
S1 Cu1 Cu3 50.48(10) . . ?
S2 Cu1 Cu2 133.45(13) . . ?
S3 Cu1 Cu2 51.88(10) . . ?
S1 Cu1 Cu2 104.20(11) . . ?
Cu3 Cu1 Cu2 59.18(6) . . ?
S4 Cu2 S5 139.35(15) . . ?
S4 Cu2 S3 96.10(16) . . ?
S5 Cu2 S3 122.73(16) . . ?
S4 Cu2 Cu3 133.49(14) . . ?
S5 Cu2 Cu3 52.70(11) . . ?
S3 Cu2 Cu3 104.49(12) . . ?
S4 Cu2 Cu1 108.64(13) . . ?
S5 Cu2 Cu1 105.50(13) . . ?
S3 Cu2 Cu1 50.92(11) . . ?
Cu3 Cu2 Cu1 59.96(6) . . ?
S1 Cu3 S6 136.33(17) . . ?
S1 Cu3 S5 124.95(16) . . ?
S6 Cu3 S5 96.73(14) . . ?
S1 Cu3 Cu2 107.83(13) . . ?
S6 Cu3 Cu2 108.68(13) . . ?
S5 Cu3 Cu2 51.16(11) . . ?
S1 Cu3 Cu1 52.83(12) . . ?
S6 Cu3 Cu1 133.93(13) . . ?
S5 Cu3 Cu1 104.97(12) . . ?
Cu2 Cu3 Cu1 60.86(6) . . ?
S11 Cu4 S7 137.08(16) . . ?
S11 Cu4 S8 127.19(15) . . ?
S7 Cu4 S8 95.47(15) . . ?
S11 Cu4 Cu6 52.16(9) . . ?
S7 Cu4 Cu6 132.10(13) . . ?
S8 Cu4 Cu6 100.92(10) . . ?
S11 Cu4 Cu5 104.71(11) . . ?
S7 Cu4 Cu5 107.20(12) . . ?
S8 Cu4 Cu5 49.96(9) . . ?
Cu6 Cu4 Cu5 56.71(5) . . ?
S10 Cu5 S8 135.03(15) . . ?
S10 Cu5 S9 96.70(13) . . ?
S8 Cu5 S9 127.93(14) . . ?
S10 Cu5 Cu6 105.43(12) . . ?
S8 Cu5 Cu6 106.50(11) . . ?
S9 Cu5 Cu6 52.28(10) . . ?
S10 Cu5 Cu4 125.17(13) . . ?
S8 Cu5 Cu4 52.08(10) . . ?
S9 Cu5 Cu4 107.95(11) . . ?
Cu6 Cu5 Cu4 60.81(6) . . ?
S9 Cu6 S12 129.19(13) . . ?
S9 Cu6 S11 133.12(15) . . ?
S12 Cu6 S11 96.92(13) . . ?
S9 Cu6 Cu5 54.83(10) . . ?
S12 Cu6 Cu5 124.56(12) . . ?
S11 Cu6 Cu5 109.17(11) . . ?
S9 Cu6 Cu4 111.75(11) . . ?
S12 Cu6 Cu4 106.42(11) . . ?
S11 Cu6 Cu4 51.18(10) . . ?
Cu5 Cu6 Cu4 62.48(6) . . ?
S14 Cu7 S15 130.70(17) . . ?
S14 Cu7 S13 95.55(18) . . ?
S15 Cu7 S13 132.6(2) . . ?
S14 Cu7 Cu8 121.09(14) . . ?
S15 Cu7 Cu8 55.13(11) . . ?
S13 Cu7 Cu8 114.10(13) . . ?
S14 Cu7 Cu9 102.65(13) . . ?
S15 Cu7 Cu9 114.47(12) . . ?
S13 Cu7 Cu9 52.19(13) . . ?
Cu8 Cu7 Cu9 66.56(7) . . ?
S17 Cu8 S16 140.88(18) . . ?
S17 Cu8 S15 122.59(18) . . ?
S16 Cu8 S15 96.36(16) . . ?
S17 Cu8 Cu7 101.32(12) . . ?
S16 Cu8 Cu7 105.49(15) . . ?
S15 Cu8 Cu7 53.32(10) . . ?
S17 Cu8 Cu9 50.18(10) . . ?
S16 Cu8 Cu9 127.71(16) . . ?
S15 Cu8 Cu9 105.06(12) . . ?
Cu7 Cu8 Cu9 57.78(6) . . ?
S13 Cu9 S18 137.96(18) . . ?
S13 Cu9 S17 125.7(2) . . ?
S18 Cu9 S17 95.16(16) . . ?
S13 Cu9 Cu7 53.73(13) . . ?
S18 Cu9 Cu7 138.33(17) . . ?
S17 Cu9 Cu7 97.64(12) . . ?
S13 Cu9 Cu8 105.39(14) . . ?
S18 Cu9 Cu8 110.02(14) . . ?
S17 Cu9 Cu8 48.15(11) . . ?
Cu7 Cu9 Cu8 55.67(6) . . ?
C1 S1 Cu3 105.9(4) . . ?
C1 S1 Cu1 97.8(6) . . ?
Cu3 S1 Cu1 76.69(14) . . ?
C3 S2 Cu1 99.2(6) . . ?
C5 S3 Cu1 109.2(6) . . ?
C5 S3 Cu2 97.3(5) . . ?
Cu1 S3 Cu2 77.21(13) . . ?
C7 S4 Cu2 98.5(5) . . ?
C9 S5 Cu2 108.8(5) . . ?
C9 S5 Cu3 96.7(5) . . ?
Cu2 S5 Cu3 76.15(13) . . ?
C11 S6 Cu3 97.8(6) . . ?
C13 S7 Cu4 96.5(5) . . ?
C15 S8 Cu5 103.3(4) . . ?
C15 S8 Cu4 97.5(5) . . ?
Cu5 S8 Cu4 77.95(11) . . ?
C19 S9 Cu6 104.4(5) . . ?
C19 S9 Cu5 95.4(5) . . ?
Cu6 S9 Cu5 72.89(12) . . ?
C17 S10 Cu5 97.9(5) . . ?
C23 S11 Cu4 106.4(4) . . ?
C23 S11 Cu6 96.5(4) . . ?
Cu4 S11 Cu6 76.66(12) . . ?
C21 S12 Cu6 97.1(5) . . ?
C25 S13 Cu9 107.8(7) . . ?
C25 S13 Cu7 97.8(7) . . ?
Cu9 S13 Cu7 74.08(15) . . ?
C27 S14 Cu7 97.1(7) . . ?
C29 S15 Cu7 105.4(5) . . ?
C29 S15 Cu8 95.0(5) . . ?
Cu7 S15 Cu8 71.55(13) . . ?
C31 S16 Cu8 97.9(6) . . ?
C33 S17 Cu8 106.8(5) . . ?
C33 S17 Cu9 96.9(5) . . ?
Cu8 S17 Cu9 81.67(13) . . ?
C35 S18 Cu9 97.8(7) . . ?
C37 N19 C45 111.4(12) . . ?
C37 N19 C49 107.1(11) . . ?
C45 N19 C49 109.9(11) . . ?
C37 N19 C41 111.8(13) . . ?
C45 N19 C41 105.8(12) . . ?
C49 N19 C41 110.9(11) . . ?
C61 N20 C65 113.2(11) . . ?
C61 N20 C57 112.1(11) . . ?
C65 N20 C57 105.3(9) . . ?
C61 N20 C53 108.0(10) . . ?
C65 N20 C53 109.3(11) . . ?
C57 N20 C53 108.9(11) . . ?
C77 N21 C73 111.3(13) . . ?
C77 N21 C81 111.5(13) . . ?
C73 N21 C81 103.9(11) . . ?
C77 N21 C69 107.6(14) . . ?
C73 N21 C69 111.7(14) . . ?
C81 N21 C69 110.9(13) . . ?
C93 N22 C85 110.9(12) . . ?
C93 N22 C97 108.2(10) . . ?
C85 N22 C97 110.6(11) . . ?
C93 N22 C89 111.2(11) . . ?
C85 N22 C89 106.9(11) . . ?
C97 N22 C89 109.0(12) . . ?
C101 N23 C113 111.0(13) . . ?
C101 N23 C105 110.3(12) . . ?
C113 N23 C105 106.7(10) . . ?
C101 N23 C109 105.2(11) . . ?
C113 N23 C109 112.6(12) . . ?
C105 N23 C109 111.0(12) . . ?
C117 N24 C125 108.6(13) . . ?
C117 N24 C121 113.6(13) . . ?
C125 N24 C121 110.5(13) . . ?
C117 N24 C129 110.5(13) . . ?
C125 N24 C129 108.1(13) . . ?
C121 N24 C129 105.4(13) . . ?
C141 N25 C133 106.8(15) . . ?
C141 N25 C145 110.4(12) . . ?
C133 N25 C145 111.6(13) . . ?
C141 N25 C137 107.8(11) . . ?
C133 N25 C137 111.3(12) . . ?
C145 N25 C137 108.8(14) . . ?
C161 N26 C149 107.2(11) . . ?
C161 N26 C153 110.9(11) . . ?
C149 N26 C153 110.8(12) . . ?
C161 N26 C157 111.3(13) . . ?
C149 N26 C157 110.1(12) . . ?
C153 N26 C157 106.6(11) . . ?
C165 N27 C173 111(2) . . ?
C165 N27 C177 108.8(18) . . ?
C173 N27 C177 109.7(17) . . ?
C165 N27 C169 105.6(17) . . ?
C173 N27 C169 108.7(18) . . ?
C177 N27 C169 113(2) . . ?
C3 C1 C2 122.9(15) . . ?
C3 C1 S1 120.6(13) . . ?
C2 C1 S1 116.5(13) . . ?
N1 C2 C1 176(2) . . ?
C1 C3 C4 116.8(17) . . ?
C1 C3 S2 126.3(12) . . ?
C4 C3 S2 116.8(15) . . ?
N2 C4 C3 179(2) . . ?
C7 C5 C6 118.5(14) . . ?
C7 C5 S3 124.0(11) . . ?
C6 C5 S3 117.5(11) . . ?
C5 C7 C8 118.7(13) . . ?
C5 C7 S4 124.1(11) . . ?
C8 C7 S4 117.2(10) . . ?
N3 C6 C5 177.2(19) . . ?
N4 C8 C7 177(2) . . ?
C11 C9 C10 120.8(12) . . ?
C11 C9 S5 123.8(11) . . ?
C10 C9 S5 115.4(10) . . ?
N5 C10 C9 178.6(16) . . ?
C9 C11 C12 118.4(12) . . ?
C9 C11 S6 124.9(12) . . ?
C12 C11 S6 116.4(11) . . ?
N6 C12 C11 178.6(16) . . ?
C15 C13 C14 113.7(13) . . ?
C15 C13 S7 130.5(11) . . ?
C14 C13 S7 115.8(11) . . ?
C13 C15 C16 125.7(14) . . ?
C13 C15 S8 119.6(11) . . ?
C16 C15 S8 114.7(11) . . ?
N7 C14 C13 173.1(17) . . ?
N8 C16 C15 177.7(17) . . ?
C19 C17 C18 119.3(12) . . ?
C19 C17 S10 124.5(11) . . ?
C18 C17 S10 116.1(11) . . ?
C17 C19 C20 119.4(12) . . ?
C17 C19 S9 125.4(11) . . ?
C20 C19 S9 115.2(10) . . ?
N10 C18 C17 175.4(15) . . ?
N9 C20 C19 174.9(15) . . ?
C23 C21 C22 120.6(11) . . ?
C23 C21 S12 125.1(11) . . ?
C22 C21 S12 114.1(9) . . ?
C21 C23 C24 119.1(12) . . ?
C21 C23 S11 124.0(10) . . ?
C24 C23 S11 116.8(9) . . ?
N12 C22 C21 178.9(16) . . ?
N11 C24 C23 178.8(15) . . ?
C27 C25 C26 118.7(16) . . ?
C27 C25 S13 121.7(14) . . ?
C26 C25 S13 118.9(17) . . ?
C25 C27 C28 118.1(16) . . ?
C25 C27 S14 126.7(13) . . ?
C28 C27 S14 114.9(14) . . ?
N13 C26 C25 179(3) . . ?
N14 C28 C27 176(2) . . ?
C31 C29 C30 117.7(14) . . ?
C31 C29 S15 126.1(12) . . ?
C30 C29 S15 116.1(11) . . ?
C29 C31 C32 118.3(15) . . ?
C29 C31 S16 124.6(12) . . ?
C32 C31 S16 117.0(13) . . ?
N15 C30 C29 177(2) . . ?
N16 C32 C31 176(2) . . ?
C35 C33 C34 124.6(14) . . ?
C35 C33 S17 122.2(11) . . ?
C34 C33 S17 113.1(11) . . ?
C33 C35 C36 117.8(12) . . ?
C33 C35 S18 127.3(13) . . ?
C36 C35 S18 114.9(12) . . ?
N17 C34 C33 179(2) . . ?
N18 C36 C35 175.7(19) . . ?
N19 C37 C38 116.4(12) . . ?
N19 C37 H37A 108.1 . . ?
C38 C37 H37A 108.2 . . ?
N19 C37 H37B 108.2 . . ?
C38 C37 H37B 108.2 . . ?
H37A C37 H37B 107.3 . . ?
C39 C38 C37 111.8(13) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 112.5(14) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N19 C41 C42 117.0(14) . . ?
N19 C41 H41A 108.1 . . ?
C42 C41 H41A 108.0 . . ?
N19 C41 H41B 108.1 . . ?
C42 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
C41 C42 C43 102(2) . . ?
C41 C42 H42A 111.2 . . ?
C43 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
C43 C42 H42B 111.2 . . ?
H42A C42 H42B 109.2 . . ?
C44 C43 C42 111(3) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N19 C45 C46 120.0(13) . . ?
N19 C45 H45A 107.3 . . ?
C46 C45 H45A 107.3 . . ?
N19 C45 H45B 107.4 . . ?
C46 C45 H45B 107.3 . . ?
H45A C45 H45B 106.9 . . ?
C47 C46 C45 114.5(15) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.6 . . ?
C45 C46 H46B 108.6 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 C48 113.8(18) . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47B 108.8 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 H48A 109.6 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.4 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N19 C49 C50 118.4(11) . . ?
N19 C49 H49A 107.7 . . ?
C50 C49 H49A 107.7 . . ?
N19 C49 H49B 107.8 . . ?
C50 C49 H49B 107.8 . . ?
H49A C49 H49B 107.1 . . ?
C51 C50 C49 111.1(11) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 116.4(12) . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51B 108.1 . . ?
C52 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 H52A 109.4 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N20 118.6(12) . . ?
C54 C53 H53A 107.7 . . ?
N20 C53 H53A 107.7 . . ?
C54 C53 H53B 107.7 . . ?
N20 C53 H53B 107.6 . . ?
H53A C53 H53B 107.1 . . ?
C55 C54 C53 112.9(12) . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 112.2(13) . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.1 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N20 114.6(10) . . ?
C58 C57 H57A 108.6 . . ?
N20 C57 H57A 108.6 . . ?
C58 C57 H57B 108.6 . . ?
N20 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 106.6(11) . . ?
C57 C58 H58A 110.4 . . ?
C59 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
C59 C58 H58B 110.5 . . ?
H58A C58 H58B 108.6 . . ?
C60 C59 C58 110.8(14) . . ?
C60 C59 H59A 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N20 C61 C62 117.8(11) . . ?
N20 C61 H61A 107.8 . . ?
C62 C61 H61A 107.9 . . ?
N20 C61 H61B 107.9 . . ?
C62 C61 H61B 107.8 . . ?
H61A C61 H61B 107.2 . . ?
C63 C62 C61 114.3(13) . . ?
C63 C62 H62A 108.7 . . ?
C61 C62 H62A 108.7 . . ?
C63 C62 H62B 108.7 . . ?
C61 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C62 C63 C64 109.0(14) . . ?
C62 C63 H63A 109.9 . . ?
C64 C63 H63A 109.9 . . ?
C62 C63 H63B 109.9 . . ?
C64 C63 H63B 109.9 . . ?
H63A C63 H63B 108.3 . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N20 C65 C66 115.2(10) . . ?
N20 C65 H65A 108.4 . . ?
C66 C65 H65A 108.4 . . ?
N20 C65 H65B 108.5 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
C65 C66 C67 109.5(11) . . ?
C65 C66 H66A 109.7 . . ?
C67 C66 H66A 109.7 . . ?
C65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.8 . . ?
H66A C66 H66B 108.2 . . ?
C68 C67 C66 110.5(12) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.4 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 N21 115.6(15) . . ?
C70 C69 H69A 108.2 . . ?
N21 C69 H69A 108.1 . . ?
C70 C69 H69B 108.6 . . ?
N21 C69 H69B 108.6 . . ?
H69A C69 H69B 107.5 . . ?
C69 C70 C71 111.1(17) . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.2 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 102(4) . . ?
C72 C71 H71A 108.6 . . ?
C70 C71 H71A 111.7 . . ?
C72 C71 H71B 113.4 . . ?
C70 C71 H71B 111.5 . . ?
H71A C71 H71B 109.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 114.5 . . ?
H72A C72 H72B 104.0 . . ?
C71 C72 H72C 114.6 . . ?
H72A C72 H72C 108.2 . . ?
H72B C72 H72C 105.2 . . ?
N21 C73 C74 113.4(13) . . ?
N21 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
N21 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 C75 106.3(16) . . ?
C73 C74 H74A 110.4 . . ?
C75 C74 H74A 110.5 . . ?
C73 C74 H74B 110.5 . . ?
C75 C74 H74B 110.4 . . ?
H74A C74 H74B 108.7 . . ?
C76 C75 C74 110.5(19) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 H76A 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 109.4 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.4 . . ?
H76B C76 H76C 109.4 . . ?
C78 C77 N21 116.9(17) . . ?
C78 C77 H77A 108.1 . . ?
N21 C77 H77A 108.1 . . ?
C78 C77 H77B 108.1 . . ?
N21 C77 H77B 108.0 . . ?
H77A C77 H77B 107.3 . . ?
C77 C78 C79 114.5(17) . . ?
C77 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
C77 C78 H78B 108.7 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C80 C79 C78 111.0(18) . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79A 109.4 . . ?
C80 C79 H79B 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.4 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 N21 114.7(12) . . ?
C82 C81 H81A 108.6 . . ?
N21 C81 H81A 108.6 . . ?
C82 C81 H81B 108.5 . . ?
N21 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C81 C82 C83 108.6(13) . . ?
C81 C82 H82A 109.9 . . ?
C83 C82 H82A 110.0 . . ?
C81 C82 H82B 110.0 . . ?
C83 C82 H82B 109.9 . . ?
H82A C82 H82B 108.4 . . ?
C84 C83 C82 111.0(15) . . ?
C84 C83 H83A 109.5 . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83B 109.4 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.4 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N22 C85 C86 115.5(12) . . ?
N22 C85 H85A 108.4 . . ?
C86 C85 H85A 108.4 . . ?
N22 C85 H85B 108.4 . . ?
C86 C85 H85B 108.4 . . ?
H85A C85 H85B 107.5 . . ?
C85 C86 C87 110.1(14) . . ?
C85 C86 H86A 109.6 . . ?
C87 C86 H86A 109.6 . . ?
C85 C86 H86B 109.6 . . ?
C87 C86 H86B 109.7 . . ?
H86A C86 H86B 108.1 . . ?
C88 C87 C86 111.4(15) . . ?
C88 C87 H87A 109.5 . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87B 109.2 . . ?
C86 C87 H87B 109.3 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.6 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.3 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 N22 116.1(12) . . ?
C90 C89 H89A 108.3 . . ?
N22 C89 H89A 108.3 . . ?
C90 C89 H89B 108.3 . . ?
N22 C89 H89B 108.2 . . ?
H89A C89 H89B 107.4 . . ?
C89 C90 C91 111.5(14) . . ?
C89 C90 H90A 109.3 . . ?
C91 C90 H90A 109.3 . . ?
C89 C90 H90B 109.4 . . ?
C91 C90 H90B 109.3 . . ?
H90A C90 H90B 108.0 . . ?
C92 C91 C90 110.0(15) . . ?
C92 C91 H91A 109.7 . . ?
C90 C91 H91A 109.7 . . ?
C92 C91 H91B 109.6 . . ?
C90 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N22 C93 C94 115.3(12) . . ?
N22 C93 H93A 108.5 . . ?
C94 C93 H93A 108.4 . . ?
N22 C93 H93B 108.4 . . ?
C94 C93 H93B 108.4 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 C95 111.7(13) . . ?
C93 C94 H94A 109.3 . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94B 109.3 . . ?
C95 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 111.1(13) . . ?
C94 C95 H95A 109.4 . . ?
C96 C95 H95A 109.4 . . ?
C94 C95 H95B 109.5 . . ?
C96 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 H96A 109.4 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 N22 114.0(13) . . ?
C98 C97 H97A 108.7 . . ?
N22 C97 H97A 108.7 . . ?
C98 C97 H97B 108.8 . . ?
N22 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
C97 C98 C99 107.4(14) . . ?
C97 C98 H98A 110.3 . . ?
C99 C98 H98A 110.3 . . ?
C97 C98 H98B 110.2 . . ?
C99 C98 H98B 110.1 . . ?
H98A C98 H98B 108.5 . . ?
C100 C99 C98 113.6(16) . . ?
C100 C99 H99A 108.7 . . ?
C98 C99 H99A 108.8 . . ?
C100 C99 H99B 109.0 . . ?
C98 C99 H99B 109.0 . . ?
H99A C99 H99B 107.7 . . ?
C99 C100 H10U 109.3 . . ?
C99 C100 H10V 109.5 . . ?
H10U C100 H10V 109.5 . . ?
C99 C100 H10W 109.6 . . ?
H10U C100 H10W 109.5 . . ?
H10V C100 H10W 109.5 . . ?
N23 C101 C102 114.8(13) . . ?
N23 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N23 C101 H10B 108.6 . . ?
C102 C101 H10B 108.5 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 C103 112.7(15) . . ?
C101 C102 H10C 109.1 . . ?
C103 C102 H10C 109.2 . . ?
C101 C102 H10D 109.0 . . ?
C103 C102 H10D 109.0 . . ?
H10C C102 H10D 107.8 . . ?
C104 C103 C102 113.1(19) . . ?
C104 C103 H10E 109.0 . . ?
C102 C103 H10E 109.0 . . ?
C104 C103 H10F 108.9 . . ?
C102 C103 H10F 108.9 . . ?
H10E C103 H10F 107.8 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.4 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
N23 C105 C106 116.6(11) . . ?
N23 C105 H10J 108.1 . . ?
C106 C105 H10J 108.1 . . ?
N23 C105 H10K 108.2 . . ?
C106 C105 H10K 108.1 . . ?
H10J C105 H10K 107.3 . . ?
C105 C106 C107 108.5(12) . . ?
C105 C106 H10L 110.0 . . ?
C107 C106 H10L 110.0 . . ?
C105 C106 H10M 110.0 . . ?
C107 C106 H10M 110.0 . . ?
H10L C106 H10M 108.4 . . ?
C108 C107 C106 109.3(14) . . ?
C108 C107 H10N 109.8 . . ?
C106 C107 H10N 109.8 . . ?
C108 C107 H10O 109.8 . . ?
C106 C107 H10O 109.8 . . ?
H10N C107 H10O 108.3 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.4 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C110 C109 N23 115.1(13) . . ?
C110 C109 H10S 108.5 . . ?
N23 C109 H10S 108.5 . . ?
C110 C109 H10T 108.5 . . ?
N23 C109 H10T 108.5 . . ?
H10S C109 H10T 107.5 . . ?
C109 C110 C111 109.1(12) . . ?
C109 C110 H11G 109.9 . . ?
C111 C110 H11G 109.9 . . ?
C109 C110 H11H 109.9 . . ?
C111 C110 H11H 109.9 . . ?
H11G C110 H11H 108.3 . . ?
C112 C111 C110 109.8(15) . . ?
C112 C111 H11I 109.8 . . ?
C110 C111 H11I 109.7 . . ?
C112 C111 H11J 109.7 . . ?
C110 C111 H11J 109.7 . . ?
H11I C111 H11J 108.2 . . ?
C111 C112 H11K 109.5 . . ?
C111 C112 H11L 109.4 . . ?
H11K C112 H11L 109.5 . . ?
C111 C112 H11M 109.4 . . ?
H11K C112 H11M 109.5 . . ?
H11L C112 H11M 109.5 . . ?
N23 C113 C114 112.5(12) . . ?
N23 C113 H11N 109.0 . . ?
C114 C113 H11N 109.0 . . ?
N23 C113 H11O 109.2 . . ?
C114 C113 H11O 109.2 . . ?
H11N C113 H11O 107.8 . . ?
C115 C114 C113 110.2(16) . . ?
C115 C114 H11P 109.6 . . ?
C113 C114 H11P 109.7 . . ?
C115 C114 H11Q 109.7 . . ?
C113 C114 H11Q 109.5 . . ?
H11P C114 H11Q 108.1 . . ?
C114 C115 C116 120(2) . . ?
C114 C115 H11R 107.3 . . ?
C116 C115 H11R 107.3 . . ?
C114 C115 H11S 107.4 . . ?
C116 C115 H11S 107.4 . . ?
H11R C115 H11S 106.9 . . ?
C115 C116 H11T 109.6 . . ?
C115 C116 H11U 109.4 . . ?
H11T C116 H11U 109.5 . . ?
C115 C116 H11V 109.5 . . ?
H11T C116 H11V 109.5 . . ?
H11U C116 H11V 109.5 . . ?
N24 C117 C118 116.4(15) . . ?
N24 C117 H11A 108.2 . . ?
C118 C117 H11A 108.3 . . ?
N24 C117 H11B 108.2 . . ?
C118 C117 H11B 108.1 . . ?
H11A C117 H11B 107.3 . . ?
C119 C118 C117 108(2) . . ?
C119 C118 H11C 110.0 . . ?
C117 C118 H11C 110.0 . . ?
C119 C118 H11D 110.2 . . ?
C117 C118 H11D 110.1 . . ?
H11C C118 H11D 108.4 . . ?
C120 C119 C118 121(4) . . ?
C120 C119 H11E 107.0 . . ?
C118 C119 H11E 106.8 . . ?
C120 C119 H11F 107.4 . . ?
C118 C119 H11F 107.1 . . ?
H11E C119 H11F 106.8 . . ?
C119 C120 H12A 109.8 . . ?
C119 C120 H12B 109.1 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.6 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
N24 C121 C122 116.7(14) . . ?
N24 C121 H12D 108.1 . . ?
C122 C121 H12D 108.1 . . ?
N24 C121 H12E 108.1 . . ?
C122 C121 H12E 108.1 . . ?
H12D C121 H12E 107.3 . . ?
C121 C122 C182 108.4(16) . . ?
C121 C122 H12F 110.0 . . ?
C182 C122 H12F 110.0 . . ?
C121 C122 H12G 110.0 . . ?
C182 C122 H12G 110.1 . . ?
H12F C122 H12G 108.4 . . ?
C126 C125 N24 117.8(16) . . ?
C126 C125 H12I 108.0 . . ?
N24 C125 H12I 107.9 . . ?
C126 C125 H12J 107.8 . . ?
N24 C125 H12J 107.8 . . ?
H12I C125 H12J 107.2 . . ?
C125 C126 C127 116.5(18) . . ?
C125 C126 H12K 108.1 . . ?
C127 C126 H12K 108.1 . . ?
C125 C126 H12L 108.3 . . ?
C127 C126 H12L 108.2 . . ?
H12K C126 H12L 107.3 . . ?
C126 C127 C128 109.8(17) . . ?
C126 C127 H12M 109.7 . . ?
C128 C127 H12M 109.8 . . ?
C126 C127 H12N 109.7 . . ?
C128 C127 H12N 109.7 . . ?
H12M C127 H12N 108.2 . . ?
C127 C128 H12O 109.4 . . ?
C127 C128 H12P 109.4 . . ?
H12O C128 H12P 109.5 . . ?
C127 C128 H12Q 109.6 . . ?
H12O C128 H12Q 109.5 . . ?
H12P C128 H12Q 109.5 . . ?
C130 C129 N24 115.6(17) . . ?
C130 C129 H12R 108.4 . . ?
N24 C129 H12R 108.4 . . ?
C130 C129 H12S 108.4 . . ?
N24 C129 H12S 108.4 . . ?
H12R C129 H12S 107.4 . . ?
C129 C130 C131 107.4(17) . . ?
C129 C130 H13A 110.2 . . ?
C131 C130 H13A 110.2 . . ?
C129 C130 H13B 110.3 . . ?
C131 C130 H13B 110.2 . . ?
H13A C130 H13B 108.5 . . ?
C132 C131 C130 107.8(19) . . ?
C132 C131 H13C 110.1 . . ?
C130 C131 H13C 110.1 . . ?
C132 C131 H13D 110.2 . . ?
C130 C131 H13D 110.2 . . ?
H13C C131 H13D 108.5 . . ?
C131 C132 H13E 109.4 . . ?
C131 C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C132 H13G 109.5 . . ?
H13E C132 H13G 109.5 . . ?
H13F C132 H13G 109.5 . . ?
C134 C133 N25 116.4(17) . . ?
C134 C133 H13H 108.2 . . ?
N25 C133 H13H 108.2 . . ?
C134 C133 H13I 108.2 . . ?
N25 C133 H13I 108.2 . . ?
H13H C133 H13I 107.3 . . ?
C133 C134 C135 105.3(16) . . ?
C133 C134 H13J 110.7 . . ?
C135 C134 H13J 110.7 . . ?
C133 C134 H13K 110.7 . . ?
C135 C134 H13K 110.7 . . ?
H13J C134 H13K 108.8 . . ?
C136 C135 C134 106.5(15) . . ?
C136 C135 H13L 110.5 . . ?
C134 C135 H13L 110.4 . . ?
C136 C135 H13M 110.4 . . ?
C134 C135 H13M 110.4 . . ?
H13L C135 H13M 108.6 . . ?
C135 C136 H13N 109.5 . . ?
C135 C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C135 C136 H13P 109.4 . . ?
H13N C136 H13P 109.5 . . ?
H13O C136 H13P 109.5 . . ?
C138 C137 N25 119.3(17) . . ?
C138 C137 H13Q 107.5 . . ?
N25 C137 H13Q 107.5 . . ?
C138 C137 H13R 107.4 . . ?
N25 C137 H13R 107.5 . . ?
H13Q C137 H13R 107.0 . . ?
C137 C138 C139 102(2) . . ?
C137 C138 H13S 111.3 . . ?
C139 C138 H13S 111.3 . . ?
C137 C138 H13T 111.4 . . ?
C139 C138 H13T 111.3 . . ?
H13S C138 H13T 109.2 . . ?
C140 C139 C138 109(3) . . ?
C140 C139 H13U 109.8 . . ?
C138 C139 H13U 109.9 . . ?
C140 C139 H13V 110.0 . . ?
C138 C139 H13V 110.1 . . ?
H13U C139 H13V 108.4 . . ?
C139 C140 H14U 109.7 . . ?
C139 C140 H14V 110.0 . . ?
H14U C140 H14V 109.0 . . ?
C139 C140 H14W 109.8 . . ?
H14U C140 H14W 109.1 . . ?
H14V C140 H14W 109.1 . . ?
N25 C141 C142 111.6(11) . . ?
N25 C141 H14J 109.3 . . ?
C142 C141 H14J 109.3 . . ?
N25 C141 H14K 109.3 . . ?
C142 C141 H14K 109.3 . . ?
H14J C141 H14K 108.0 . . ?
C143 C142 C141 107.8(12) . . ?
C143 C142 H14L 110.2 . . ?
C141 C142 H14L 110.2 . . ?
C143 C142 H14M 110.1 . . ?
C141 C142 H14M 110.2 . . ?
H14L C142 H14M 108.5 . . ?
C144 C143 C142 112.0(14) . . ?
C144 C143 H14N 109.3 . . ?
C142 C143 H14N 109.2 . . ?
C144 C143 H14O 109.2 . . ?
C142 C143 H14O 109.2 . . ?
H14N C143 H14O 107.9 . . ?
C143 C144 H14P 109.5 . . ?
C143 C144 H14Q 109.4 . . ?
H14P C144 H14Q 109.5 . . ?
C143 C144 H14R 109.5 . . ?
H14P C144 H14R 109.5 . . ?
H14Q C144 H14R 109.5 . . ?
C146 C145 N25 116.3(17) . . ?
C146 C145 H14A 108.2 . . ?
N25 C145 H14A 108.2 . . ?
C146 C145 H14B 108.2 . . ?
N25 C145 H14B 108.2 . . ?
H14A C145 H14B 107.4 . . ?
C145 C146 C147 109.2(16) . . ?
C145 C146 H14C 109.8 . . ?
C147 C146 H14C 109.8 . . ?
C145 C146 H14D 109.8 . . ?
C147 C146 H14D 109.9 . . ?
H14C C146 H14D 108.3 . . ?
C148 C147 C146 110(2) . . ?
C148 C147 H14E 109.6 . . ?
C146 C147 H14E 109.8 . . ?
C148 C147 H14F 109.8 . . ?
C146 C147 H14F 109.6 . . ?
H14E C147 H14F 108.2 . . ?
C147 C148 H14G 109.5 . . ?
C147 C148 H14H 109.5 . . ?
H14G C148 H14H 109.5 . . ?
C147 C148 H14I 109.4 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C150 C149 N26 116.2(12) . . ?
C150 C149 H14S 108.2 . . ?
N26 C149 H14S 108.3 . . ?
C150 C149 H14T 108.3 . . ?
N26 C149 H14T 108.2 . . ?
H14S C149 H14T 107.4 . . ?
C149 C150 C151 111.7(15) . . ?
C149 C150 H15A 109.3 . . ?
C151 C150 H15A 109.4 . . ?
C149 C150 H15B 109.2 . . ?
C151 C150 H15B 109.2 . . ?
H15A C150 H15B 107.9 . . ?
C152 C151 C150 111.5(16) . . ?
C152 C151 H15C 109.3 . . ?
C150 C151 H15C 109.3 . . ?
C152 C151 H15D 109.4 . . ?
C150 C151 H15D 109.3 . . ?
H15C C151 H15D 108.0 . . ?
C151 C152 H15E 109.4 . . ?
C151 C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C151 C152 H15G 109.5 . . ?
H15E C152 H15G 109.5 . . ?
H15F C152 H15G 109.5 . . ?
C154 C153 N26 115.3(13) . . ?
C154 C153 H15H 108.5 . . ?
N26 C153 H15H 108.5 . . ?
C154 C153 H15I 108.4 . . ?
N26 C153 H15I 108.5 . . ?
H15H C153 H15I 107.5 . . ?
C153 C154 C155 115.9(15) . . ?
C153 C154 H15J 108.3 . . ?
C155 C154 H15J 108.3 . . ?
C153 C154 H15K 108.3 . . ?
C155 C154 H15K 108.4 . . ?
H15J C154 H15K 107.4 . . ?
C156 C155 C154 112.2(16) . . ?
C156 C155 H15L 109.2 . . ?
C154 C155 H15L 109.2 . . ?
C156 C155 H15M 109.1 . . ?
C154 C155 H15M 109.1 . . ?
H15L C155 H15M 107.9 . . ?
C155 C156 H15N 109.5 . . ?
C155 C156 H15O 109.4 . . ?
H15N C156 H15O 109.5 . . ?
C155 C156 H15P 109.5 . . ?
H15N C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C158 C157 N26 115.7(13) . . ?
C158 C157 H15Q 108.3 . . ?
N26 C157 H15Q 108.3 . . ?
C158 C157 H15R 108.4 . . ?
N26 C157 H15R 108.4 . . ?
H15Q C157 H15R 107.4 . . ?
C159 C158 C157 111.6(16) . . ?
C159 C158 H15S 109.3 . . ?
C157 C158 H15S 109.3 . . ?
C159 C158 H15T 109.2 . . ?
C157 C158 H15T 109.3 . . ?
H15S C158 H15T 108.0 . . ?
C158 C159 C160 117.2(19) . . ?
C158 C159 H15U 107.9 . . ?
C160 C159 H15U 108.0 . . ?
C158 C159 H15V 108.0 . . ?
C160 C159 H15V 108.1 . . ?
H15U C159 H15V 107.2 . . ?
C159 C160 H16L 109.6 . . ?
C159 C160 H16M 109.5 . . ?
H16L C160 H16M 109.5 . . ?
C159 C160 H16N 109.4 . . ?
H16L C160 H16N 109.5 . . ?
H16M C160 H16N 109.5 . . ?
N26 C161 C162 115.4(13) . . ?
N26 C161 H16O 108.4 . . ?
C162 C161 H16O 108.5 . . ?
N26 C161 H16P 108.4 . . ?
C162 C161 H16P 108.4 . . ?
H16O C161 H16P 107.5 . . ?
C161 C162 C163 108.3(14) . . ?
C161 C162 H16Q 110.1 . . ?
C163 C162 H16Q 110.1 . . ?
C161 C162 H16R 110.0 . . ?
C163 C162 H16R 110.0 . . ?
H16Q C162 H16R 108.4 . . ?
C164 C163 C162 109.3(16) . . ?
C164 C163 H16S 109.9 . . ?
C162 C163 H16S 109.8 . . ?
C164 C163 H16T 109.8 . . ?
C162 C163 H16T 109.8 . . ?
H16S C163 H16T 108.2 . . ?
C163 C164 H16U 109.5 . . ?
C163 C164 H16V 109.4 . . ?
H16U C164 H16V 109.5 . . ?
C163 C164 H16W 109.5 . . ?
H16U C164 H16W 109.5 . . ?
H16V C164 H16W 109.5 . . ?
N27 C165 C166 123.7(16) . . ?
N27 C165 H16C 106.5 . . ?
C166 C165 H16C 106.4 . . ?
N27 C165 H16D 106.4 . . ?
C166 C165 H16D 106.4 . . ?
H16C C165 H16D 106.5 . . ?
C167 C166 C165 110.8(18) . . ?
C167 C166 H16E 109.4 . . ?
C165 C166 H16E 109.5 . . ?
C167 C166 H16F 109.6 . . ?
C165 C166 H16F 109.5 . . ?
H16E C166 H16F 108.1 . . ?
C166 C167 C168 109(3) . . ?
C166 C167 H16G 110.0 . . ?
C168 C167 H16G 110.1 . . ?
C166 C167 H16H 109.7 . . ?
C168 C167 H16H 109.8 . . ?
H16G C167 H16H 108.3 . . ?
C167 C168 H16I 112.0 . . ?
C167 C168 H16J 112.4 . . ?
H16I C168 H16J 106.6 . . ?
C167 C168 H16K 112.3 . . ?
H16I C168 H16K 106.5 . . ?
H16J C168 H16K 106.5 . . ?
C170 C169 N27 114.4(19) . . ?
C170 C169 H16A 108.7 . . ?
N27 C169 H16A 108.7 . . ?
C170 C169 H16B 108.6 . . ?
N27 C169 H16B 108.7 . . ?
H16A C169 H16B 107.6 . . ?
C171 C170 C169 104(2) . . ?
C171 C170 H17J 111.0 . . ?
C169 C170 H17J 110.9 . . ?
C171 C170 H17K 111.0 . . ?
C169 C170 H17K 110.9 . . ?
H17J C170 H17K 109.0 . . ?
C170 C171 C172 113(2) . . ?
C170 C171 H17L 108.9 . . ?
C172 C171 H17L 109.0 . . ?
C170 C171 H17M 108.9 . . ?
C172 C171 H17M 108.8 . . ?
H17L C171 H17M 107.7 . . ?
C171 C172 H17N 109.4 . . ?
C171 C172 H17O 109.5 . . ?
H17N C172 H17O 109.5 . . ?
C171 C172 H17P 109.5 . . ?
H17N C172 H17P 109.5 . . ?
H17O C172 H17P 109.5 . . ?
N27 C173 C174 115(2) . . ?
N27 C173 H17A 108.6 . . ?
C174 C173 H17A 108.7 . . ?
N27 C173 H17B 108.5 . . ?
C174 C173 H17B 108.4 . . ?
H17A C173 H17B 107.5 . . ?
C175 C174 C173 104(2) . . ?
C175 C174 H17C 110.8 . . ?
C173 C174 H17C 110.9 . . ?
C175 C174 H17D 111.1 . . ?
C173 C174 H17D 111.1 . . ?
H17C C174 H17D 109.0 . . ?
C174 C175 C176 105(2) . . ?
C174 C175 H17E 110.9 . . ?
C176 C175 H17E 110.8 . . ?
C174 C175 H17F 110.6 . . ?
C176 C175 H17F 110.5 . . ?
H17E C175 H17F 108.8 . . ?
C175 C176 H17G 110.1 . . ?
C175 C176 H17H 110.2 . . ?
H17G C176 H17H 108.6 . . ?
C175 C176 H17I 110.6 . . ?
H17G C176 H17I 108.7 . . ?
H17H C176 H17I 108.6 . . ?
C178 C177 N27 120(2) . . ?
C178 C177 H17Q 107.2 . . ?
N27 C177 H17Q 107.2 . . ?
C178 C177 H17R 107.3 . . ?
N27 C177 H17R 107.2 . . ?
H17Q C177 H17R 106.8 . . ?
C177 C178 C179 126(3) . . ?
C177 C178 H17S 105.9 . . ?
C179 C178 H17S 105.9 . . ?
C177 C178 H17T 105.8 . . ?
C179 C178 H17T 105.9 . . ?
H17S C178 H17T 106.2 . . ?
C180 C179 C178 119(3) . . ?
C180 C179 H17U 107.7 . . ?
C178 C179 H17U 107.5 . . ?
C180 C179 H17V 107.5 . . ?
C178 C179 H17V 107.5 . . ?
H17U C179 H17V 107.0 . . ?
C179 C180 H18A 127.2 . . ?
C179 C180 H18B 127.4 . . ?
H18A C180 H18B 87.0 . . ?
C179 C180 H18C 127.0 . . ?
H18A C180 H18C 87.3 . . ?
H18B C180 H18C 87.3 . . ?
C182 C181 H18D 109.1 . . ?
C182 C181 H18E 109.5 . . ?
H18D C181 H18E 109.5 . . ?
C182 C181 H18F 109.8 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C181 C182 C122 138(4) . . ?
C181 C182 H18G 102.8 . . ?
C122 C182 H18G 102.5 . . ?
C181 C182 H18H 102.6 . . ?
C122 C182 H18H 102.5 . . ?
H18G C182 H18H 104.9 . . ?
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 S2 2.218(5) . ?
Cu1 S3 2.234(4) . ?
Cu1 S1 2.278(5) . ?
Cu1 Cu3 2.781(2) . ?
Cu1 Cu2 2.806(2) . ?
Cu2 S4 2.207(5) . ?
Cu2 S5 2.213(4) . ?
Cu2 S3 2.264(4) . ?
Cu2 Cu3 2.759(3) . ?
Cu3 S1 2.205(4) . ?
Cu3 S6 2.214(4) . ?
Cu3 S5 2.260(4) . ?
Cu4 S11 2.228(4) . ?
Cu4 S7 2.244(4) . ?
Cu4 S8 2.281(4) . ?
Cu4 Cu6 2.783(2) . ?
Cu4 Cu5 2.827(2) . ?
Cu5 S10 2.205(4) . ?
Cu5 S8 2.213(3) . ?
Cu5 S9 2.279(4) . ?
Cu5 Cu6 2.665(2) . ?
Cu6 S9 2.206(4) . ?
Cu6 S12 2.225(4) . ?
Cu6 S11 2.259(3) . ?
Cu7 S14 2.228(5) . ?
Cu7 S15 2.234(4) . ?
Cu7 S13 2.269(5) . ?
Cu7 Cu8 2.642(2) . ?
Cu7 Cu9 2.707(3) . ?
Cu8 S17 2.210(4) . ?
Cu8 S16 2.222(5) . ?
Cu8 S15 2.285(4) . ?
Cu8 Cu9 2.936(2) . ?
Cu9 S13 2.224(5) . ?
Cu9 S18 2.224(6) . ?
Cu9 S17 2.279(4) . ?
S1 C1 1.767(15) . ?
S2 C3 1.688(18) . ?
S3 C5 1.731(17) . ?
S4 C7 1.733(14) . ?
S5 C9 1.742(13) . ?
S6 C11 1.723(15) . ?
S7 C13 1.703(15) . ?
S8 C15 1.790(15) . ?
S9 C19 1.756(13) . ?
S10 C17 1.738(13) . ?
S11 C23 1.767(13) . ?
S12 C21 1.757(12) . ?
S13 C25 1.750(19) . ?
S14 C27 1.727(17) . ?
S15 C29 1.751(15) . ?
S16 C31 1.719(15) . ?
S17 C33 1.784(15) . ?
S18 C35 1.729(13) . ?
N1 C2 1.13(2) . ?
N2 C4 1.15(2) . ?
N3 C6 1.157(17) . ?
N4 C8 1.11(2) . ?
N5 C10 1.134(16) . ?
N6 C12 1.107(15) . ?
N7 C14 1.14(2) . ?
N8 C16 1.150(18) . ?
N9 C20 1.124(16) . ?
N10 C18 1.134(15) . ?
N11 C24 1.178(15) . ?
N12 C22 1.133(17) . ?
N13 C26 1.15(2) . ?
N14 C28 1.12(2) . ?
N15 C30 1.135(19) . ?
N16 C32 1.14(2) . ?
N17 C34 1.173(17) . ?
N18 C36 1.12(2) . ?
N19 C37 1.464(17) . ?
N19 C45 1.47(2) . ?
N19 C49 1.509(16) . ?
N19 C41 1.509(19) . ?
N20 C61 1.490(17) . ?
N20 C65 1.525(15) . ?
N20 C57 1.533(16) . ?
N20 C53 1.552(18) . ?
N21 C77 1.48(2) . ?
N21 C73 1.51(2) . ?
N21 C81 1.540(19) . ?
N21 C69 1.58(3) . ?
N22 C93 1.500(18) . ?
N22 C85 1.535(19) . ?
N22 C97 1.535(17) . ?
N22 C89 1.54(2) . ?
N23 C101 1.461(19) . ?
N23 C113 1.490(19) . ?
N23 C105 1.523(19) . ?
N23 C109 1.534(18) . ?
N24 C117 1.50(2) . ?
N24 C125 1.522(19) . ?
N24 C121 1.52(2) . ?
N24 C129 1.55(2) . ?
N25 C141 1.528(18) . ?
N25 C133 1.532(19) . ?
N25 C145 1.544(17) . ?
N25 C137 1.55(2) . ?
N26 C161 1.478(19) . ?
N26 C149 1.528(18) . ?
N26 C153 1.544(18) . ?
N26 C157 1.55(2) . ?
N27 C165 1.48(3) . ?
N27 C173 1.51(3) . ?
N27 C177 1.55(3) . ?
N27 C169 1.55(3) . ?
C1 C3 1.43(2) . ?
C1 C2 1.43(3) . ?
C3 C4 1.45(2) . ?
C5 C7 1.386(18) . ?
C5 C6 1.45(2) . ?
C7 C8 1.46(2) . ?
C9 C11 1.389(19) . ?
C9 C10 1.472(19) . ?
C11 C12 1.45(2) . ?
C13 C15 1.348(19) . ?
C13 C14 1.53(2) . ?
C15 C16 1.36(2) . ?
C17 C19 1.348(19) . ?
C17 C18 1.446(19) . ?
C19 C20 1.485(19) . ?
C21 C23 1.351(16) . ?
C21 C22 1.420(19) . ?
C23 C24 1.409(17) . ?
C25 C27 1.37(3) . ?
C25 C26 1.42(2) . ?
C27 C28 1.49(2) . ?
C29 C31 1.35(2) . ?
C29 C30 1.48(2) . ?
C31 C32 1.45(2) . ?
C33 C35 1.32(2) . ?
C33 C34 1.40(2) . ?
C35 C36 1.49(2) . ?
C37 C38 1.544(19) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.54(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.52(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.54(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.61(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.463(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.52(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.46(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.56(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.513(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.487(18) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.544(17) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.47(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.47(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.57(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.507(17) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.55(2) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.54(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.53(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.49(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.53(2) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.530(19) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.535(18) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.50(2) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 C70 1.43(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.66(3) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.10(4) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9771 . ?
C72 H72B 0.9874 . ?
C72 H72C 0.9876 . ?
C73 C74 1.56(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.59(3) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.39(3) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9610 . ?
C76 H76B 0.9610 . ?
C76 H76C 0.9610 . ?
C77 C78 1.42(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 C79 1.58(2) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C79 C80 1.40(2) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 C82 1.47(2) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.58(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.48(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.54(2) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 C87 1.54(2) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C88 1.51(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 C90 1.49(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C91 1.53(2) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.45(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 C94 1.520(19) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.55(2) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.56(2) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 C98 1.47(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C99 1.58(2) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.53(2) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10U 0.9600 . ?
C100 H10V 0.9600 . ?
C100 H10W 0.9600 . ?
C101 C102 1.56(2) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C102 C103 1.57(3) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 C104 1.42(3) . ?
C103 H10E 0.9700 . ?
C103 H10F 0.9700 . ?
C104 H10G 0.9600 . ?
C104 H10H 0.9600 . ?
C104 H10I 0.9600 . ?
C105 C106 1.52(2) . ?
C105 H10J 0.9700 . ?
C105 H10K 0.9700 . ?
C106 C107 1.58(2) . ?
C106 H10L 0.9700 . ?
C106 H10M 0.9700 . ?
C107 C108 1.52(2) . ?
C107 H10N 0.9700 . ?
C107 H10O 0.9700 . ?
C108 H10P 0.9600 . ?
C108 H10Q 0.9600 . ?
C108 H10R 0.9600 . ?
C109 C110 1.51(2) . ?
C109 H10S 0.9700 . ?
C109 H10T 0.9700 . ?
C110 C111 1.53(2) . ?
C110 H11G 0.9700 . ?
C110 H11H 0.9700 . ?
C111 C112 1.52(2) . ?
C111 H11I 0.9700 . ?
C111 H11J 0.9700 . ?
C112 H11K 0.9600 . ?
C112 H11L 0.9600 . ?
C112 H11M 0.9600 . ?
C113 C114 1.60(2) . ?
C113 H11N 0.9700 . ?
C113 H11O 0.9700 . ?
C114 C115 1.39(3) . ?
C114 H11P 0.9700 . ?
C114 H11Q 0.9700 . ?
C115 C116 1.45(2) . ?
C115 H11R 0.9700 . ?
C115 H11S 0.9700 . ?
C116 H11T 0.9600 . ?
C116 H11U 0.9600 . ?
C116 H11V 0.9600 . ?
C117 C118 1.54(2) . ?
C117 H11A 0.9700 . ?
C117 H11B 0.9700 . ?
C118 C119 1.42(4) . ?
C118 H11C 0.9700 . ?
C118 H11D 0.9700 . ?
C119 C120 1.29(4) . ?
C119 H11E 0.9700 . ?
C119 H11F 0.9700 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C121 C122 1.530(15) . ?
C121 H12D 0.9700 . ?
C121 H12E 0.9700 . ?
C122 C182 1.554(17) . ?
C122 H12F 0.9700 . ?
C122 H12G 0.9700 . ?
C125 C126 1.49(3) . ?
C125 H12I 0.9700 . ?
C125 H12J 0.9700 . ?
C126 C127 1.51(2) . ?
C126 H12K 0.9700 . ?
C126 H12L 0.9700 . ?
C127 C128 1.57(3) . ?
C127 H12M 0.9700 . ?
C127 H12N 0.9700 . ?
C128 H12O 0.9600 . ?
C128 H12P 0.9600 . ?
C128 H12Q 0.9600 . ?
C129 C130 1.50(3) . ?
C129 H12R 0.9700 . ?
C129 H12S 0.9700 . ?
C130 C131 1.57(2) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C131 C132 1.52(3) . ?
C131 H13C 0.9700 . ?
C131 H13D 0.9700 . ?
C132 H13E 0.9600 . ?
C132 H13F 0.9600 . ?
C132 H13G 0.9600 . ?
C133 C134 1.39(2) . ?
C133 H13H 0.9700 . ?
C133 H13I 0.9700 . ?
C134 C135 1.61(2) . ?
C134 H13J 0.9700 . ?
C134 H13K 0.9700 . ?
C135 C136 1.56(3) . ?
C135 H13L 0.9700 . ?
C135 H13M 0.9700 . ?
C136 H13N 0.9600 . ?
C136 H13O 0.9600 . ?
C136 H13P 0.9600 . ?
C137 C138 1.49(3) . ?
C137 H13Q 0.9700 . ?
C137 H13R 0.9700 . ?
C138 C139 1.62(3) . ?
C138 H13S 0.9700 . ?
C138 H13T 0.9700 . ?
C139 C140 1.30(6) . ?
C139 H13U 0.9700 . ?
C139 H13V 0.9700 . ?
C140 H14U 0.9632 . ?
C140 H14V 0.9633 . ?
C140 H14W 0.9633 . ?
C141 C142 1.590(18) . ?
C141 H14J 0.9700 . ?
C141 H14K 0.9700 . ?
C142 C143 1.53(2) . ?
C142 H14L 0.9700 . ?
C142 H14M 0.9700 . ?
C143 C144 1.51(2) . ?
C143 H14N 0.9700 . ?
C143 H14O 0.9700 . ?
C144 H14P 0.9600 . ?
C144 H14Q 0.9600 . ?
C144 H14R 0.9600 . ?
C145 C146 1.44(2) . ?
C145 H14A 0.9700 . ?
C145 H14B 0.9700 . ?
C146 C147 1.65(2) . ?
C146 H14C 0.9700 . ?
C146 H14D 0.9700 . ?
C147 C148 1.47(3) . ?
C147 H14E 0.9700 . ?
C147 H14F 0.9700 . ?
C148 H14G 0.9600 . ?
C148 H14H 0.9600 . ?
C148 H14I 0.9600 . ?
C149 C150 1.47(2) . ?
C149 H14S 0.9700 . ?
C149 H14T 0.9700 . ?
C150 C151 1.53(2) . ?
C150 H15A 0.9700 . ?
C150 H15B 0.9700 . ?
C151 C152 1.47(3) . ?
C151 H15C 0.9700 . ?
C151 H15D 0.9700 . ?
C152 H15E 0.9600 . ?
C152 H15F 0.9600 . ?
C152 H15G 0.9600 . ?
C153 C154 1.46(2) . ?
C153 H15H 0.9700 . ?
C153 H15I 0.9700 . ?
C154 C155 1.54(2) . ?
C154 H15J 0.9700 . ?
C154 H15K 0.9700 . ?
C155 C156 1.50(3) . ?
C155 H15L 0.9700 . ?
C155 H15M 0.9700 . ?
C156 H15N 0.9600 . ?
C156 H15O 0.9600 . ?
C156 H15P 0.9600 . ?
C157 C158 1.51(2) . ?
C157 H15Q 0.9700 . ?
C157 H15R 0.9700 . ?
C158 C159 1.43(2) . ?
C158 H15S 0.9700 . ?
C158 H15T 0.9700 . ?
C159 C160 1.59(3) . ?
C159 H15U 0.9700 . ?
C159 H15V 0.9700 . ?
C160 H16L 0.9600 . ?
C160 H16M 0.9600 . ?
C160 H16N 0.9600 . ?
C161 C162 1.49(2) . ?
C161 H16O 0.9700 . ?
C161 H16P 0.9700 . ?
C162 C163 1.59(2) . ?
C162 H16Q 0.9700 . ?
C162 H16R 0.9700 . ?
C163 C164 1.45(2) . ?
C163 H16S 0.9700 . ?
C163 H16T 0.9700 . ?
C164 H16U 0.9600 . ?
C164 H16V 0.9600 . ?
C164 H16W 0.9600 . ?
C165 C166 1.50(3) . ?
C165 H16C 0.9700 . ?
C165 H16D 0.9700 . ?
C166 C167 1.40(3) . ?
C166 H16E 0.9700 . ?
C166 H16F 0.9700 . ?
C167 C168 1.67(5) . ?
C167 H16G 0.9700 . ?
C167 H16H 0.9700 . ?
C168 H16I 0.9906 . ?
C168 H16J 0.9918 . ?
C168 H16K 0.9916 . ?
C169 C170 1.53(3) . ?
C169 H16A 0.9700 . ?
C169 H16B 0.9700 . ?
C170 C171 1.40(3) . ?
C170 H17J 0.9700 . ?
C170 H17K 0.9700 . ?
C171 C172 1.56(3) . ?
C171 H17L 0.9700 . ?
C171 H17M 0.9700 . ?
C172 H17N 0.9600 . ?
C172 H17O 0.9600 . ?
C172 H17P 0.9600 . ?
C173 C174 1.63(3) . ?
C173 H17A 0.9700 . ?
C173 H17B 0.9700 . ?
C174 C175 1.54(3) . ?
C174 H17C 0.9700 . ?
C174 H17D 0.9700 . ?
C175 C176 1.63(3) . ?
C175 H17E 0.9700 . ?
C175 H17F 0.9700 . ?
C176 H17G 0.9688 . ?
C176 H17H 0.9689 . ?
C176 H17I 0.9692 . ?
C177 C178 1.491(17) . ?
C177 H17Q 0.9700 . ?
C177 H17R 0.9700 . ?
C178 C179 1.59(4) . ?
C178 H17S 0.9700 . ?
C178 H17T 0.9700 . ?
C179 C180 1.51(2) . ?
C179 H17U 0.9700 . ?
C179 H17V 0.9700 . ?
C180 H18A 1.1366 . ?
C180 H18B 1.1391 . ?
C180 H18C 1.1348 . ?
C181 C182 1.47(2) . ?
C181 H18D 0.9600 . ?
C181 H18E 0.9600 . ?
C181 H18F 0.9600 . ?
C182 H18G 0.9700 . ?
C182 H18H 0.9700 . ?
