# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-1

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H54 Cu N10 O3 S2'
_chemical_formula_moiety         'C40 H54 Cu N10 O3 S2'
_chemical_formula_weight         850.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.688(8)
_cell_length_b                   13.190(7)
_cell_length_c                   23.337(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.326(9)
_cell_angle_gamma                90.0000
_cell_volume                     4187(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6345
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1796.00
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            24546
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7108
_reflns_number_gt                3690
_reflns_threshold_expression     F²>2.0?(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.1715
_refine_ls_number_restraints     79
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7106
_refine_ls_number_parameters     550
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.0117P)²+13.3791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.76152(6) 1.15669(6) 0.77083(4) 0.0354(3) Uani 1.0 4 d . . .
S1 S 0.68380(16) 0.90128(16) 0.63561(11) 0.0625(7) Uani 1.0 4 d . . .
S2 S 0.89331(15) 0.53739(18) 0.42268(9) 0.0615(6) Uani 1.0 4 d . . .
O1A O 0.5617(19) 0.654(4) 0.4657(15) 0.124(5) Uani 0.5000 4 d . . .
O2B O 0.5607(19) 0.668(4) 0.4619(15) 0.122(5) Uani 0.5000 4 d . . .
O3A O 0.3686(10) 0.6445(9) 0.4519(5) 0.118(4) Uani 0.7500 4 d . . .
O4B O 0.394(3) 0.578(3) 0.4738(17) 0.128(7) Uani 0.2500 4 d . . .
O5A O 0.2040(15) 0.670(3) 0.5163(11) 0.075(4) Uani 0.7500 4 d . . .
O6B O 0.213(5) 0.661(8) 0.502(4) 0.077(7) Uani 0.2500 4 d . . .
N1 N 0.8280(4) 1.2034(4) 0.7023(3) 0.0387(14) Uani 1.0 4 d . . .
N2 N 0.9137(4) 1.1959(4) 0.6283(3) 0.0382(14) Uani 1.0 4 d . . .
N3 N 0.8004(4) 0.6363(4) 0.6563(3) 0.0368(14) Uani 1.0 4 d . . .
N4 N 0.8922(4) 0.6670(4) 0.5856(3) 0.0368(14) Uani 1.0 4 d . . .
N5 N 0.6305(4) 1.2055(4) 0.7340(3) 0.0401(15) Uani 1.0 4 d . . .
N6 N 0.4763(4) 1.1983(4) 0.6942(3) 0.0355(14) Uani 1.0 4 d . . .
N7 N 0.6024(4) 0.6351(4) 0.6881(3) 0.0354(13) Uani 1.0 4 d . . .
N8 N 0.4479(4) 0.6669(4) 0.6588(3) 0.0380(14) Uani 1.0 4 d . . .
N9 N 0.7420(4) 1.0017(5) 0.7388(3) 0.0396(15) Uani 1.0 4 d . . .
N10 N 0.7066(6) 0.6176(6) 0.3915(4) 0.070(2) Uani 1.0 4 d . . .
C1 C 0.8609(5) 1.1450(5) 0.6637(3) 0.0361(16) Uani 1.0 4 d . . .
C2 C 0.9138(6) 1.2955(6) 0.6441(4) 0.053(3) Uani 1.0 4 d . . .
C3 C 0.8621(6) 1.2988(5) 0.6915(3) 0.0442(19) Uani 1.0 4 d . . .
C4 C 0.9589(5) 1.1572(5) 0.5777(3) 0.0429(18) Uani 1.0 4 d . . .
C5 C 0.9557(5) 1.0407(5) 0.5739(3) 0.0404(18) Uani 1.0 4 d . . .
C6 C 1.0257(5) 0.9836(6) 0.6069(3) 0.0426(18) Uani 1.0 4 d . . .
C7 C 1.0263(5) 0.8781(6) 0.6007(4) 0.0444(19) Uani 1.0 4 d . . .
C8 C 0.9560(5) 0.8335(5) 0.5596(3) 0.0331(16) Uani 1.0 4 d . . .
C9 C 0.8800(5) 0.8911(5) 0.5294(3) 0.0379(17) Uani 1.0 4 d . . .
C10 C 0.8818(5) 0.9963(5) 0.5369(3) 0.0358(16) Uani 1.0 4 d . . .
C11 C 1.0987(5) 1.0322(6) 0.6514(4) 0.053(2) Uani 1.0 4 d . . .
C12 C 1.1001(6) 0.8131(6) 0.6356(4) 0.062(3) Uani 1.0 4 d . . .
C13 C 0.7993(6) 0.8425(6) 0.4907(3) 0.0493(19) Uani 1.0 4 d . . .
C14 C 0.7990(5) 1.0577(6) 0.5063(3) 0.0477(19) Uani 1.0 4 d . . .
C15 C 0.9561(6) 0.7190(5) 0.5499(4) 0.048(2) Uani 1.0 4 d . . .
C16 C 0.8535(5) 0.7049(6) 0.6316(3) 0.0446(19) Uani 1.0 4 d . . .
C17 C 0.8626(6) 0.5673(5) 0.5798(3) 0.0452(19) Uani 1.0 4 d . . .
C18 C 0.8058(6) 0.5493(6) 0.6239(4) 0.048(2) Uani 1.0 4 d . . .
C19 C 0.5583(5) 1.1468(6) 0.7131(3) 0.0412(17) Uani 1.0 4 d . . .
C20 C 0.4973(6) 1.3012(6) 0.7056(4) 0.055(3) Uani 1.0 4 d . . .
C21 C 0.5902(6) 1.3023(6) 0.7296(4) 0.054(3) Uani 1.0 4 d . . .
C22 C 0.3810(5) 1.1583(5) 0.6676(3) 0.0399(17) Uani 1.0 4 d . . .
C23 C 0.3822(5) 1.0458(5) 0.6645(4) 0.0395(18) Uani 1.0 4 d . . .
C24 C 0.4114(5) 0.9968(5) 0.6150(3) 0.0375(17) Uani 1.0 4 d . . .
C25 C 0.4021(5) 0.8918(5) 0.6096(3) 0.0356(16) Uani 1.0 4 d . . .
C26 C 0.3676(5) 0.8351(5) 0.6547(3) 0.0364(16) Uani 1.0 4 d . . .
C27 C 0.3483(5) 0.8811(5) 0.7071(3) 0.0375(17) Uani 1.0 4 d . . .
C28 C 0.3530(5) 0.9870(6) 0.7106(3) 0.0426(18) Uani 1.0 4 d . . .
C29 C 0.4550(6) 1.0558(6) 0.5690(4) 0.054(2) Uani 1.0 4 d . . .
C30 C 0.4320(6) 0.8405(6) 0.5566(4) 0.052(2) Uani 1.0 4 d . . .
C31 C 0.3220(6) 0.8193(6) 0.7559(4) 0.060(3) Uani 1.0 4 d . . .
C32 C 0.3282(6) 1.0401(6) 0.7653(3) 0.052(2) Uani 1.0 4 d . . .
C33 C 0.3554(5) 0.7230(5) 0.6472(4) 0.048(2) Uani 1.0 4 d . . .
C34 C 0.5320(5) 0.7048(5) 0.6832(3) 0.0395(17) Uani 1.0 4 d . . .
C35 C 0.4652(5) 0.5673(6) 0.6476(4) 0.048(2) Uani 1.0 4 d . . .
C36 C 0.5607(5) 0.5501(6) 0.6652(4) 0.048(2) Uani 1.0 4 d . . .
C37 C 0.7174(5) 0.9597(6) 0.6972(4) 0.0400(18) Uani 1.0 4 d . . .
C38 C 0.7828(7) 0.5864(6) 0.4041(4) 0.054(3) Uani 1.0 4 d . . .
C39A C 0.615(4) 0.638(4) 0.521(2) 0.118(6) Uani 0.5000 4 d . . .
C40B C 0.598(4) 0.621(4) 0.515(3) 0.120(6) Uani 0.5000 4 d . . .
C41A C 0.3420(10) 0.7231(11) 0.4117(6) 0.096(4) Uani 0.7500 4 d . . .
C42B C 0.347(5) 0.619(5) 0.4213(19) 0.112(6) Uani 0.2500 4 d . . .
H1 H 0.8488 1.0741 0.6610 0.0433 Uiso 1.0 4 calc R . .
H2 H 0.9433 1.3507 0.6263 0.0641 Uiso 1.0 4 calc R . .
H3 H 0.8515 1.3579 0.7133 0.0530 Uiso 1.0 4 calc R . .
H4A H 1.0282 1.1800 0.5803 0.0514 Uiso 1.0 4 calc R . .
H4B H 0.9238 1.1862 0.5421 0.0514 Uiso 1.0 4 calc R . .
H11A H 1.1655 1.0199 0.6415 0.0642 Uiso 1.0 4 calc R . .
H11B H 1.0917 1.0030 0.6894 0.0642 Uiso 1.0 4 calc R . .
H11C H 1.0865 1.1054 0.6523 0.0642 Uiso 1.0 4 calc R . .
H12A H 1.1399 0.7766 0.6098 0.0739 Uiso 1.0 4 calc R . .
H12B H 1.0659 0.7641 0.6579 0.0739 Uiso 1.0 4 calc R . .
H12C H 1.1429 0.8558 0.6620 0.0739 Uiso 1.0 4 calc R . .
H13A H 0.8105 0.7691 0.4895 0.0592 Uiso 1.0 4 calc R . .
H13B H 0.7983 0.8705 0.4517 0.0592 Uiso 1.0 4 calc R . .
H13C H 0.7362 0.8558 0.5053 0.0592 Uiso 1.0 4 calc R . .
H14A H 0.7982 1.1252 0.5238 0.0572 Uiso 1.0 4 calc R . .
H14B H 0.7363 1.0236 0.5098 0.0572 Uiso 1.0 4 calc R . .
H14C H 0.8086 1.0643 0.4655 0.0572 Uiso 1.0 4 calc R . .
H15A H 0.9343 0.7045 0.5089 0.0571 Uiso 1.0 4 calc R . .
H15B H 1.0239 0.6929 0.5587 0.0571 Uiso 1.0 4 calc R . .
H16 H 0.8630 0.7727 0.6449 0.0535 Uiso 1.0 4 calc R . .
H17 H 0.8781 0.5205 0.5512 0.0542 Uiso 1.0 4 calc R . .
H18 H 0.7751 0.4867 0.6309 0.0577 Uiso 1.0 4 calc R . .
H19 H 0.5632 1.0751 0.7115 0.0494 Uiso 1.0 4 calc R . .
H20 H 0.4545 1.3574 0.6979 0.0664 Uiso 1.0 4 calc R . .
H21 H 0.6248 1.3621 0.7422 0.0644 Uiso 1.0 4 calc R . .
H22A H 0.3666 1.1865 0.6283 0.0479 Uiso 1.0 4 calc R . .
H22B H 0.3282 1.1803 0.6906 0.0479 Uiso 1.0 4 calc R . .
H29A H 0.4147 1.0462 0.5321 0.0642 Uiso 1.0 4 calc R . .
H29B H 0.5219 1.0317 0.5660 0.0642 Uiso 1.0 4 calc R . .
H29C H 0.4567 1.1280 0.5791 0.0642 Uiso 1.0 4 calc R . .
H30A H 0.3849 0.8576 0.5233 0.0624 Uiso 1.0 4 calc R . .
H30B H 0.4328 0.7669 0.5624 0.0624 Uiso 1.0 4 calc R . .
H30C H 0.4977 0.8636 0.5497 0.0624 Uiso 1.0 4 calc R . .
H31A H 0.2505 0.8198 0.7564 0.0725 Uiso 1.0 4 calc R . .
H31B H 0.3535 0.8476 0.7921 0.0725 Uiso 1.0 4 calc R . .
H31C H 0.3444 0.7494 0.7516 0.0725 Uiso 1.0 4 calc R . .
H32A H 0.2581 1.0573 0.7613 0.0625 Uiso 1.0 4 calc R . .
H32B H 0.3673 1.1022 0.7712 0.0625 Uiso 1.0 4 calc R . .
H32C H 0.3432 0.9948 0.7984 0.0625 Uiso 1.0 4 calc R . .
H33A H 0.3086 0.6983 0.6735 0.0582 Uiso 1.0 4 calc R . .
H33B H 0.3265 0.7088 0.6072 0.0582 Uiso 1.0 4 calc R . .
H34 H 0.5408 0.7731 0.6957 0.0474 Uiso 1.0 4 calc R . .
H35 H 0.4189 0.5194 0.6306 0.0578 Uiso 1.0 4 calc R . .
H36 H 0.5936 0.4873 0.6620 0.0577 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.022(6) yes . .
Cu1 N3 2.000(6) yes . 2_656
Cu1 N5 2.007(6) yes . .
Cu1 N7 2.018(5) yes . 2_656
Cu1 N9 2.182(6) yes . .
S1 C37 1.651(8) yes . .
S2 C38 1.659(9) yes . .
O1A C39A 1.43(6) yes . .
O2B C40B 1.43(6) yes . .
O3A C41A 1.419(18) yes . .
O4B C42B 1.43(6) yes . .
N1 C1 1.302(9) yes . .
N1 C3 1.375(9) yes . .
N2 C1 1.337(9) yes . .
N2 C2 1.364(9) yes . .
N2 C4 1.482(10) yes . .
N3 C16 1.331(9) yes . .
N3 C18 1.381(9) yes . .
N4 C15 1.445(10) yes . .
N4 C16 1.345(10) yes . .
N4 C17 1.379(9) yes . .
N5 C19 1.306(9) yes . .
N5 C21 1.391(9) yes . .
N6 C19 1.343(8) yes . .
N6 C20 1.407(9) yes . .
N6 C22 1.478(8) yes . .
N7 C34 1.328(9) yes . .
N7 C36 1.342(9) yes . .
N8 C33 1.466(9) yes . .
N8 C34 1.325(8) yes . .
N8 C35 1.365(9) yes . .
N9 C37 1.136(10) yes . .
N10 C38 1.129(11) yes . .
C2 C3 1.377(11) yes . .
C4 C5 1.541(10) yes . .
C5 C6 1.384(10) yes . .
C5 C10 1.386(9) yes . .
C6 C7 1.400(11) yes . .
C6 C11 1.503(10) yes . .
C7 C8 1.409(9) yes . .
C7 C12 1.496(11) yes . .
C8 C9 1.412(9) yes . .
C8 C15 1.527(9) yes . .
C9 C10 1.398(10) yes . .
C9 C13 1.493(10) yes . .
C10 C14 1.506(10) yes . .
C17 C18 1.377(11) yes . .
C20 C21 1.333(10) yes . .
C22 C23 1.485(9) yes . .
C23 C24 1.418(11) yes . .
C23 C28 1.419(11) yes . .
C24 C25 1.396(10) yes . .
C24 C29 1.501(11) yes . .
C25 C26 1.414(10) yes . .
C25 C30 1.505(11) yes . .
C26 C27 1.415(10) yes . .
C26 C33 1.497(10) yes . .
C27 C28 1.399(10) yes . .
C27 C31 1.478(11) yes . .
C28 C32 1.527(11) yes . .
C35 C36 1.345(10) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Cu1 N3 169.6(3) yes . . 2_656
N1 Cu1 N5 91.3(3) yes . . .
N1 Cu1 N7 86.9(3) yes . . 2_656
N1 Cu1 N9 93.6(3) yes . . .
N3 Cu1 N5 87.9(3) yes 2_656 . .
N3 Cu1 N7 91.9(3) yes 2_656 . 2_656
N3 Cu1 N9 96.8(3) yes 2_656 . .
N5 Cu1 N7 169.3(3) yes . . 2_656
N5 Cu1 N9 94.8(2) yes . . .
N7 Cu1 N9 95.8(2) yes 2_656 . .
Cu1 N1 C1 125.9(5) yes . . .
Cu1 N1 C3 127.9(5) yes . . .
C1 N1 C3 105.4(6) yes . . .
C1 N2 C2 107.5(6) yes . . .
C1 N2 C4 128.4(6) yes . . .
C2 N2 C4 124.0(6) yes . . .
Cu1 N3 C16 125.5(5) yes 2_646 . .
Cu1 N3 C18 129.1(5) yes 2_646 . .
C16 N3 C18 105.2(6) yes . . .
C15 N4 C16 126.9(6) yes . . .
C15 N4 C17 125.9(6) yes . . .
C16 N4 C17 107.2(6) yes . . .
Cu1 N5 C19 125.0(5) yes . . .
Cu1 N5 C21 130.9(5) yes . . .
C19 N5 C21 103.8(6) yes . . .
C19 N6 C20 106.2(6) yes . . .
C19 N6 C22 128.6(6) yes . . .
C20 N6 C22 125.1(6) yes . . .
Cu1 N7 C34 124.5(5) yes 2_646 . .
Cu1 N7 C36 129.6(5) yes 2_646 . .
C34 N7 C36 105.7(6) yes . . .
C33 N8 C34 125.5(6) yes . . .
C33 N8 C35 127.9(6) yes . . .
C34 N8 C35 106.5(6) yes . . .
Cu1 N9 C37 139.7(6) yes . . .
N1 C1 N2 112.4(6) yes . . .
N2 C2 C3 105.2(7) yes . . .
N1 C3 C2 109.4(6) yes . . .
N2 C4 C5 112.2(6) yes . . .
C4 C5 C6 119.7(6) yes . . .
C4 C5 C10 118.2(6) yes . . .
C6 C5 C10 122.1(7) yes . . .
C5 C6 C7 119.6(6) yes . . .
C5 C6 C11 121.3(7) yes . . .
C7 C6 C11 119.0(6) yes . . .
C6 C7 C8 118.3(6) yes . . .
C6 C7 C12 121.6(6) yes . . .
C8 C7 C12 120.1(7) yes . . .
C7 C8 C9 121.7(6) yes . . .
C7 C8 C15 120.1(6) yes . . .
C9 C8 C15 118.1(6) yes . . .
C8 C9 C10 118.1(6) yes . . .
C8 C9 C13 121.7(6) yes . . .
C10 C9 C13 120.2(6) yes . . .
C5 C10 C9 119.8(6) yes . . .
C5 C10 C14 121.8(6) yes . . .
C9 C10 C14 118.3(6) yes . . .
N4 C15 C8 111.9(6) yes . . .
N3 C16 N4 112.0(6) yes . . .
N4 C17 C18 105.9(6) yes . . .
N3 C18 C17 109.6(6) yes . . .
N5 C19 N6 113.2(6) yes . . .
N6 C20 C21 104.8(6) yes . . .
N5 C21 C20 111.9(7) yes . . .
N6 C22 C23 111.3(5) yes . . .
C22 C23 C24 120.1(7) yes . . .
C22 C23 C28 120.2(7) yes . . .
C24 C23 C28 119.7(6) yes . . .
C23 C24 C25 119.7(7) yes . . .
C23 C24 C29 121.0(6) yes . . .
C25 C24 C29 119.3(7) yes . . .
C24 C25 C26 119.5(7) yes . . .
C24 C25 C30 119.4(7) yes . . .
C26 C25 C30 121.1(6) yes . . .
C25 C26 C27 121.7(7) yes . . .
C25 C26 C33 118.5(7) yes . . .
C27 C26 C33 119.7(7) yes . . .
C26 C27 C28 117.8(7) yes . . .
C26 C27 C31 120.9(7) yes . . .
C28 C27 C31 121.3(7) yes . . .
C23 C28 C27 121.1(7) yes . . .
C23 C28 C32 119.4(7) yes . . .
C27 C28 C32 119.5(7) yes . . .
N8 C33 C26 113.2(6) yes . . .
N7 C34 N8 111.3(6) yes . . .
N8 C35 C36 106.7(6) yes . . .
N7 C36 C35 109.7(7) yes . . .
S1 C37 N9 178.1(7) yes . . .
S2 C38 N10 178.4(8) yes . . .
N1 C1 H1 123.784 no . . .
N2 C1 H1 123.786 no . . .
N2 C2 H2 127.380 no . . .
C3 C2 H2 127.383 no . . .
N1 C3 H3 125.292 no . . .
C2 C3 H3 125.305 no . . .
N2 C4 H4A 109.152 no . . .
N2 C4 H4B 109.155 no . . .
C5 C4 H4A 109.160 no . . .
C5 C4 H4B 109.166 no . . .
H4A C4 H4B 107.882 no . . .
C6 C11 H11A 109.478 no . . .
C6 C11 H11B 109.464 no . . .
C6 C11 H11C 109.473 no . . .
H11A C11 H11B 109.463 no . . .
H11A C11 H11C 109.478 no . . .
H11B C11 H11C 109.472 no . . .
C7 C12 H12A 109.470 no . . .
C7 C12 H12B 109.468 no . . .
C7 C12 H12C 109.470 no . . .
H12A C12 H12B 109.474 no . . .
H12A C12 H12C 109.473 no . . .
H12B C12 H12C 109.472 no . . .
C9 C13 H13A 109.482 no . . .
C9 C13 H13B 109.472 no . . .
C9 C13 H13C 109.480 no . . .
H13A C13 H13B 109.458 no . . .
H13A C13 H13C 109.478 no . . .
H13B C13 H13C 109.457 no . . .
C10 C14 H14A 109.478 no . . .
C10 C14 H14B 109.475 no . . .
C10 C14 H14C 109.469 no . . .
H14A C14 H14B 109.470 no . . .
H14A C14 H14C 109.474 no . . .
H14B C14 H14C 109.462 no . . .
N4 C15 H15A 109.229 no . . .
N4 C15 H15B 109.224 no . . .
C8 C15 H15A 109.219 no . . .
C8 C15 H15B 109.222 no . . .
H15A C15 H15B 107.928 no . . .
N3 C16 H16 123.988 no . . .
N4 C16 H16 123.985 no . . .
N4 C17 H17 127.052 no . . .
C18 C17 H17 127.041 no . . .
N3 C18 H18 125.195 no . . .
C17 C18 H18 125.198 no . . .
N5 C19 H19 123.395 no . . .
N6 C19 H19 123.384 no . . .
N6 C20 H20 127.582 no . . .
C21 C20 H20 127.590 no . . .
N5 C21 H21 124.056 no . . .
C20 C21 H21 124.057 no . . .
N6 C22 H22A 109.366 no . . .
N6 C22 H22B 109.379 no . . .
C23 C22 H22A 109.372 no . . .
C23 C22 H22B 109.370 no . . .
H22A C22 H22B 108.003 no . . .
C24 C29 H29A 109.475 no . . .
C24 C29 H29B 109.483 no . . .
C24 C29 H29C 109.474 no . . .
H29A C29 H29B 109.464 no . . .
H29A C29 H29C 109.466 no . . .
H29B C29 H29C 109.465 no . . .
C25 C30 H30A 109.475 no . . .
C25 C30 H30B 109.471 no . . .
C25 C30 H30C 109.475 no . . .
H30A C30 H30B 109.464 no . . .
H30A C30 H30C 109.471 no . . .
H30B C30 H30C 109.472 no . . .
C27 C31 H31A 109.481 no . . .
C27 C31 H31B 109.479 no . . .
C27 C31 H31C 109.473 no . . .
H31A C31 H31B 109.460 no . . .
H31A C31 H31C 109.476 no . . .
H31B C31 H31C 109.460 no . . .
C28 C32 H32A 109.481 no . . .
C28 C32 H32B 109.470 no . . .
C28 C32 H32C 109.478 no . . .
H32A C32 H32B 109.478 no . . .
H32A C32 H32C 109.459 no . . .
H32B C32 H32C 109.463 no . . .
N8 C33 H33A 108.944 no . . .
N8 C33 H33B 108.950 no . . .
C26 C33 H33A 108.938 no . . .
C26 C33 H33B 108.954 no . . .
H33A C33 H33B 107.740 no . . .
N7 C34 H34 124.341 no . . .
N8 C34 H34 124.331 no . . .
N8 C35 H35 126.656 no . . .
C36 C35 H35 126.651 no . . .
N7 C36 H36 125.142 no . . .
C35 C36 H36 125.148 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 N5 C19 108.5(5) no . . . .
N1 Cu1 N5 C21 -79.0(5) no . . . .
N5 Cu1 N1 C1 -107.3(4) no . . . .
N5 Cu1 N1 C3 84.1(4) no . . . .
N1 Cu1 N7 C34 52.8(5) no . . 2_656 2_656
N1 Cu1 N7 C36 -120.9(5) no . . 2_656 2_656
N7 Cu1 N1 C1 83.2(4) no 2_656 . . .
N7 Cu1 N1 C3 -85.3(4) no 2_656 . . .
N1 Cu1 N9 C37 -44.7(7) no . . . .
N9 Cu1 N1 C1 -12.4(4) no . . . .
N9 Cu1 N1 C3 179.0(4) no . . . .
N3 Cu1 N5 C19 -81.9(5) no 2_656 . . .
N3 Cu1 N5 C21 90.6(5) no 2_656 . . .
N5 Cu1 N3 C16 -50.6(4) no . . 2_656 2_656
N5 Cu1 N3 C18 123.2(5) no . . 2_656 2_656
N3 Cu1 N7 C34 -116.9(5) no 2_656 . 2_656 2_656
N3 Cu1 N7 C36 69.5(5) no 2_656 . 2_656 2_656
N7 Cu1 N3 C16 118.7(4) no 2_656 . 2_656 2_656
N7 Cu1 N3 C18 -67.5(5) no 2_656 . 2_656 2_656
N3 Cu1 N9 C37 135.4(6) no 2_656 . . .
N9 Cu1 N3 C16 -145.2(4) no . . 2_656 2_656
N9 Cu1 N3 C18 28.6(5) no . . 2_656 2_656
N5 Cu1 N9 C37 46.9(7) no . . . .
N9 Cu1 N5 C19 14.8(5) no . . . .
N9 Cu1 N5 C21 -172.7(5) no . . . .
N7 Cu1 N9 C37 -132.0(6) no 2_656 . . .
N9 Cu1 N7 C34 146.1(5) no . . 2_656 2_656
N9 Cu1 N7 C36 -27.6(5) no . . 2_656 2_656
Cu1 N1 C1 N2 -171.0(4) no . . . .
Cu1 N1 C3 C2 172.2(4) no . . . .
C1 N1 C3 C2 1.8(7) no . . . .
C3 N1 C1 N2 -0.3(7) no . . . .
C1 N2 C2 C3 2.2(7) no . . . .
C2 N2 C1 N1 -1.2(7) no . . . .
C1 N2 C4 C5 -10.3(9) no . . . .
C4 N2 C1 N1 -176.9(5) no . . . .
C2 N2 C4 C5 174.7(5) no . . . .
C4 N2 C2 C3 178.1(5) no . . . .
Cu1 N3 C16 N4 175.0(4) no 2_646 . . .
Cu1 N3 C18 C17 -174.8(4) no 2_646 . . .
C16 N3 C18 C17 -0.0(7) no . . . .
C18 N3 C16 N4 0.0(7) no . . . .
C15 N4 C16 N3 -177.8(6) no . . . .
C16 N4 C15 C8 -14.9(9) no . . . .
C15 N4 C17 C18 177.8(5) no . . . .
C17 N4 C15 C8 167.6(6) no . . . .
C16 N4 C17 C18 -0.1(7) no . . . .
C17 N4 C16 N3 0.0(7) no . . . .
Cu1 N5 C19 N6 176.0(4) no . . . .
Cu1 N5 C21 C20 -174.9(4) no . . . .
C19 N5 C21 C20 -1.3(8) no . . . .
C21 N5 C19 N6 1.9(8) no . . . .
C19 N6 C20 C21 0.9(8) no . . . .
C20 N6 C19 N5 -1.8(8) no . . . .
C19 N6 C22 C23 1.5(10) no . . . .
C22 N6 C19 N5 179.4(6) no . . . .
C20 N6 C22 C23 -177.0(6) no . . . .
C22 N6 C20 C21 179.7(6) no . . . .
Cu1 N7 C34 N8 -174.3(4) no 2_646 . . .
Cu1 N7 C36 C35 173.3(4) no 2_646 . . .
C34 N7 C36 C35 -1.2(8) no . . . .
C36 N7 C34 N8 0.6(8) no . . . .
C33 N8 C34 N7 179.7(6) no . . . .
C34 N8 C33 C26 11.7(10) no . . . .
C33 N8 C35 C36 179.6(6) no . . . .
C35 N8 C33 C26 -169.0(7) no . . . .
C34 N8 C35 C36 -0.9(8) no . . . .
C35 N8 C34 N7 0.2(8) no . . . .
N2 C2 C3 N1 -2.5(8) no . . . .
N2 C4 C5 C6 -81.4(7) no . . . .
N2 C4 C5 C10 98.6(7) no . . . .
C4 C5 C6 C7 -176.0(6) no . . . .
C4 C5 C6 C11 6.6(10) no . . . .
C4 C5 C10 C9 176.0(6) no . . . .
C4 C5 C10 C14 -7.4(10) no . . . .
C6 C5 C10 C9 -4.0(11) no . . . .
C6 C5 C10 C14 172.6(6) no . . . .
C10 C5 C6 C7 4.0(11) no . . . .
C10 C5 C6 C11 -173.4(6) no . . . .
C5 C6 C7 C8 1.2(11) no . . . .
C5 C6 C7 C12 -179.7(6) no . . . .
C11 C6 C7 C8 178.7(6) no . . . .
C11 C6 C7 C12 -2.2(10) no . . . .
C6 C7 C8 C9 -6.5(10) no . . . .
C6 C7 C8 C15 178.0(6) no . . . .
C12 C7 C8 C9 174.4(6) no . . . .
C12 C7 C8 C15 -1.1(10) no . . . .
C7 C8 C9 C10 6.4(10) no . . . .
C7 C8 C9 C13 -173.3(6) no . . . .
C7 C8 C15 N4 92.1(7) no . . . .
C9 C8 C15 N4 -83.6(8) no . . . .
C15 C8 C9 C10 -177.9(6) no . . . .
C15 C8 C9 C13 2.3(10) no . . . .
C8 C9 C10 C5 -1.2(10) no . . . .
C8 C9 C10 C14 -178.0(6) no . . . .
C13 C9 C10 C5 178.6(6) no . . . .
C13 C9 C10 C14 1.8(10) no . . . .
N4 C17 C18 N3 0.1(7) no . . . .
N6 C20 C21 N5 0.2(9) no . . . .
N6 C22 C23 C24 -90.5(7) no . . . .
N6 C22 C23 C28 90.2(7) no . . . .
C22 C23 C24 C25 -173.0(5) no . . . .
C22 C23 C24 C29 8.7(9) no . . . .
C22 C23 C28 C27 176.4(5) no . . . .
C22 C23 C28 C32 -4.7(9) no . . . .
C24 C23 C28 C27 -2.9(9) no . . . .
C24 C23 C28 C32 176.0(5) no . . . .
C28 C23 C24 C25 6.3(9) no . . . .
C28 C23 C24 C29 -172.0(5) no . . . .
C23 C24 C25 C26 -2.8(9) no . . . .
C23 C24 C25 C30 179.2(5) no . . . .
C29 C24 C25 C26 175.5(5) no . . . .
C29 C24 C25 C30 -2.5(9) no . . . .
C24 C25 C26 C27 -4.2(9) no . . . .
C24 C25 C26 C33 178.2(5) no . . . .
C30 C25 C26 C27 173.8(5) no . . . .
C30 C25 C26 C33 -3.8(8) no . . . .
C25 C26 C27 C28 7.4(9) no . . . .
C25 C26 C27 C31 -173.8(5) no . . . .
C25 C26 C33 N8 80.3(8) no . . . .
C27 C26 C33 N8 -97.4(7) no . . . .
C33 C26 C27 C28 -175.0(5) no . . . .
C33 C26 C27 C31 3.8(9) no . . . .
C26 C27 C28 C23 -3.8(9) no . . . .
C26 C27 C28 C32 177.3(5) no . . . .
C31 C27 C28 C23 177.4(6) no . . . .
C31 C27 C28 C32 -1.5(9) no . . . .
N8 C35 C36 N7 1.3(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C16 3.487(8) no . .
S1 C34 3.575(8) no . .
N1 C34 3.111(9) no . 2_656
N1 C37 3.549(9) no . .
N2 C6 3.257(9) no . .
N2 C10 3.387(9) no . .
N2 C11 3.327(9) no . .
N2 C14 3.592(9) no . .
N3 C19 3.427(9) no . 2_646
N3 C36 3.501(9) no . .
N4 C7 3.331(9) no . .
N4 C9 3.230(9) no . .
N4 C12 3.527(9) no . .
N4 C13 3.355(9) no . .
N5 C16 3.119(10) no . 2_656
N5 C37 3.590(9) no . .
N6 C24 3.301(9) no . .
N6 C28 3.302(9) no . .
N6 C29 3.458(10) no . .
N6 C32 3.458(10) no . .
N7 C1 3.441(9) no . 2_646
N7 C3 3.535(9) no . 2_646
N7 C18 3.492(10) no . .
N8 C25 3.218(9) no . .
N8 C27 3.384(9) no . .
N8 C30 3.295(10) no . .
N9 C1 3.148(9) no . .
N9 C3 3.515(10) no . 2_646
N9 C18 3.400(10) no . 2_656
N9 C19 3.165(9) no . .
N9 C21 3.516(10) no . 2_646
N9 C36 3.374(9) no . 2_656
C1 C5 2.928(10) no . .
C1 C6 3.469(10) no . .
C1 C10 3.588(10) no . .
C1 C37 3.282(10) no . .
C3 C34 3.355(10) no . 2_656
C4 C11 2.934(10) no . .
C4 C14 2.914(10) no . .
C5 C8 2.752(9) no . .
C6 C9 2.818(10) no . .
C7 C10 2.814(10) no . .
C7 C16 3.421(10) no . .
C8 C16 2.861(10) no . .
C9 C16 3.470(10) no . .
C11 C12 2.914(11) no . .
C12 C15 2.925(11) no . .
C13 C14 2.863(10) no . .
C13 C15 2.918(10) no . .
C16 C21 3.490(11) no . 2_646
C18 C36 3.592(11) no . .
C19 C23 2.876(9) no . .
C19 C24 3.491(10) no . .
C19 C28 3.508(10) no . .
C19 C37 3.340(10) no . .
C22 C29 2.942(11) no . .
C22 C32 2.918(11) no . .
C23 C26 2.794(10) no . .
C24 C27 2.846(10) no . .
C25 C28 2.815(10) no . .
C25 C34 3.395(9) no . .
C26 C34 2.851(9) no . .
C27 C34 3.515(10) no . .
C29 C30 2.868(10) no . .
C30 C33 2.909(11) no . .
C30 C34 3.594(10) no . .
C31 C32 2.920(11) no . .
C31 C33 2.917(12) no . .
S2 O5A 3.42(3) no . 3_666
S2 O6B 3.55(10) no . 3_666
O1A O3A 2.63(3) no . .
O1A N10 2.81(4) no . .
O1A C41A 3.26(3) no . .
O2B O4B 2.62(5) no . .
O2B O4B 3.60(6) no . 3_666
O2B N10 2.80(4) no . .
O2B C42B 3.05(7) no . .
O3A O1A 2.63(3) no . .
O3A O5A 2.86(3) no . .
O3A C30 3.598(14) no . .
O3A C39A 3.58(5) no . .
O4B O2B 2.62(5) no . .
O4B O2B 3.60(6) no . 3_666
O4B O6B 2.85(8) no . .
O4B C40B 2.91(6) no . .
O4B C40B 2.64(7) no . 3_666
O5A S2 3.42(3) no . 3_666
O5A O3A 2.86(3) no . .
O5A C33 3.57(3) no . .
O5A C41A 3.32(3) no . .
O6B S2 3.55(10) no . 3_666
O6B O4B 2.85(8) no . .
O6B C42B 2.83(10) no . .
N1 C41A 3.473(14) no . 3_676
N5 C41A 3.588(16) no . 3_676
N10 O1A 2.81(4) no . .
N10 O2B 2.80(4) no . .
N10 C20 3.561(11) no . 3_676
N10 C22 3.422(10) no . 3_676
N10 C35 3.441(10) no . 3_666
N10 C39A 3.41(6) no . .
N10 C40B 3.39(6) no . .
C1 C41A 3.572(15) no . 3_676
C3 C41A 3.492(15) no . 3_676
C4 C8 3.531(10) no . 3_776
C4 C9 3.568(11) no . 3_776
C5 C9 3.587(11) no . 3_776
C8 C4 3.531(10) no . 3_776
C9 C4 3.568(11) no . 3_776
C9 C5 3.587(11) no . 3_776
C14 C30 3.596(10) no . 3_676
C18 C39A 3.55(5) no . .
C18 C42B 3.14(6) no . 3_666
C20 N10 3.561(11) no . 3_676
C20 C36 3.550(11) no . 1_565
C21 C41A 3.538(17) no . 3_676
C22 N10 3.422(10) no . 3_676
C30 O3A 3.598(14) no . .
C30 C14 3.596(10) no . 3_676
C33 O5A 3.57(3) no . .
C35 N10 3.441(10) no . 3_666
C36 C20 3.550(11) no . 1_545
C36 C42B 3.35(6) no . 3_666
C39A O3A 3.58(5) no . .
C39A N10 3.41(6) no . .
C39A C18 3.55(5) no . .
C40B O4B 2.91(6) no . .
C40B O4B 2.64(7) no . 3_666
C40B N10 3.39(6) no . .
C40B C42B 3.54(8) no . 3_666
C41A O1A 3.26(3) no . .
C41A O5A 3.32(3) no . .
C41A N1 3.473(14) no . 3_676
C41A N5 3.588(16) no . 3_676
C41A C1 3.572(15) no . 3_676
C41A C3 3.492(15) no . 3_676
C41A C21 3.538(17) no . 3_676
C42B O2B 3.05(7) no . .
C42B O6B 2.83(10) no . .
C42B C18 3.14(6) no . 3_666
C42B C36 3.35(6) no . 3_666
C42B C40B 3.54(8) no . 3_666
Cu1 H1 3.1388 no . .
Cu1 H3 3.2749 no . .
Cu1 H16 3.1386 no . 2_656
Cu1 H18 3.2842 no . 2_656
Cu1 H19 3.1006 no . .
Cu1 H21 3.3189 no . .
Cu1 H34 3.1341 no . 2_656
Cu1 H36 3.2714 no . 2_656
S1 H1 3.2173 no . .
S1 H13C 3.2553 no . .
S1 H14B 3.4944 no . .
S1 H16 2.9705 no . .
S1 H19 3.4294 no . .
S1 H29B 3.1174 no . .
S1 H30C 3.1026 no . .
S1 H34 3.0425 no . .
N1 H2 3.1659 no . .
N1 H34 2.9665 no . 2_656
N2 H3 3.0974 no . .
N2 H11C 2.6545 no . .
N2 H14A 2.9093 no . .
N3 H17 3.1716 no . .
N3 H19 3.5189 no . 2_646
N3 H36 3.4619 no . .
N4 H12B 3.0421 no . .
N4 H13A 2.7464 no . .
N4 H18 3.1182 no . .
N5 H16 2.9531 no . 2_656
N5 H20 3.1753 no . .
N6 H21 3.0914 no . .
N6 H29C 2.8258 no . .
N6 H32B 2.7675 no . .
N7 H18 3.4480 no . .
N7 H35 3.1140 no . .
N8 H30B 2.5966 no . .
N8 H31C 2.9242 no . .
N8 H36 3.0927 no . .
N9 H1 2.6306 no . .
N9 H3 2.6094 no . 2_646
N9 H18 3.0816 no . 2_656
N9 H19 2.6435 no . .
N9 H21 2.5943 no . 2_646
N9 H36 3.0522 no . 2_656
C1 H2 3.1001 no . .
C1 H3 3.0451 no . .
C1 H4A 3.1978 no . .
C1 H4B 3.1026 no . .
C1 H11C 3.1724 no . .
C1 H14A 3.2931 no . .
C2 H1 3.0902 no . .
C2 H4A 2.7387 no . .
C2 H4B 2.7989 no . .
C2 H11C 3.4372 no . .
C2 H31B 3.4325 no . 2_656
C3 H1 3.0485 no . .
C3 H34 2.8366 no . 2_656
C4 H1 2.8108 no . .
C4 H2 2.8099 no . .
C4 H11A 3.5442 no . .
C4 H11C 2.4246 no . .
C4 H14A 2.4481 no . .
C4 H14C 3.3779 no . .
C5 H1 2.6706 no . .
C5 H11A 3.1325 no . .
C5 H11B 3.1421 no . .
C5 H11C 2.5623 no . .
C5 H14A 2.5888 no . .
C5 H14B 3.2120 no . .
C5 H14C 3.0704 no . .
C6 H1 3.0916 no . .
C6 H4A 2.6654 no . .
C6 H4B 3.3029 no . .
C6 H12A 3.1423 no . .
C6 H12B 3.1548 no . .
C6 H12C 2.5711 no . .
C7 H11A 2.7630 no . .
C7 H11B 2.7191 no . .
C7 H11C 3.3018 no . .
C7 H15A 3.2894 no . .
C7 H15B 2.6303 no . .
C7 H16 2.9162 no . .
C8 H12A 2.7600 no . .
C8 H12B 2.7568 no . .
C8 H12C 3.3152 no . .
C8 H13A 2.5780 no . .
C8 H13B 3.1688 no . .
C8 H13C 3.1472 no . .
C8 H16 2.6046 no . .
C9 H14A 3.2823 no . .
C9 H14B 2.6331 no . .
C9 H14C 2.8428 no . .
C9 H15A 2.6300 no . .
C9 H15B 3.2988 no . .
C9 H16 3.1458 no . .
C10 H1 3.1534 no . .
C10 H4A 3.2359 no . .
C10 H4B 2.5700 no . .
C10 H13A 3.3034 no . .
C10 H13B 2.7393 no . .
C10 H13C 2.7611 no . .
C11 H1 3.4973 no . .
C11 H4A 2.6709 no . .
C11 H12A 3.5690 no . .
C11 H12B 3.5691 no . .
C11 H12C 2.4092 no . .
C12 H11A 2.8691 no . .
C12 H11B 2.8097 no . .
C12 H15B 2.5322 no . .
C12 H16 3.3195 no . .
C12 H32B 3.5284 no . 2_646
C13 H14B 2.5948 no . .
C13 H14C 2.9905 no . .
C13 H15A 2.5943 no . .
C14 H4B 2.4851 no . .
C14 H13B 2.7778 no . .
C14 H13C 2.7983 no . .
C15 H12A 2.8435 no . .
C15 H12B 2.8513 no . .
C15 H13A 2.4033 no . .
C15 H13B 3.5805 no . .
C15 H13C 3.5646 no . .
C15 H16 2.7676 no . .
C15 H17 2.8287 no . .
C16 H12B 3.0070 no . .
C16 H13A 3.4106 no . .
C16 H15A 3.1817 no . .
C16 H15B 3.0389 no . .
C16 H17 3.1133 no . .
C16 H18 3.0718 no . .
C16 H21 3.5874 no . 2_646
C17 H13A 3.4212 no . .
C17 H15A 2.7086 no . .
C17 H15B 2.8469 no . .
C17 H16 3.1062 no . .
C18 H16 3.0732 no . .
C18 H36 3.2356 no . .
C19 H20 3.1221 no . .
C19 H21 3.0359 no . .
C19 H22A 3.1517 no . .
C19 H22B 3.1661 no . .
C19 H29C 3.2892 no . .
C19 H32B 3.1307 no . .
C20 H12B 3.4254 no . 2_656
C20 H19 3.1140 no . .
C20 H22A 2.8337 no . .
C20 H22B 2.7998 no . .
C21 H12B 3.5978 no . 2_656
C21 H16 2.9538 no . 2_656
C21 H19 3.0435 no . .
C22 H19 2.8124 no . .
C22 H20 2.8728 no . .
C22 H29A 3.5677 no . .
C22 H29C 2.4439 no . .
C22 H32A 3.1936 no . .
C22 H32B 2.5558 no . .
C23 H19 2.6259 no . .
C23 H29A 3.1702 no . .
C23 H29B 3.1541 no . .
C23 H29C 2.5751 no . .
C23 H32A 2.9767 no . .
C23 H32B 2.6293 no . .
C23 H32C 3.2973 no . .
C24 H19 3.0699 no . .
C24 H22A 2.6026 no . .
C24 H22B 3.2720 no . .
C24 H30A 2.8127 no . .
C24 H30B 3.2975 no . .
C24 H30C 2.6839 no . .
C25 H29A 2.7421 no . .
C25 H29B 2.7393 no . .
C25 H29C 3.2994 no . .
C25 H33A 3.2866 no . .
C25 H33B 2.6243 no . .
C25 H34 3.0417 no . .
C26 H30A 3.1156 no . .
C26 H30B 2.5833 no . .
C26 H30C 3.2056 no . .
C26 H31A 3.0131 no . .
C26 H31B 3.2379 no . .
C26 H31C 2.5774 no . .
C26 H34 2.5889 no . .
C27 H32A 2.9779 no . .
C27 H32B 3.2743 no . .
C27 H32C 2.6126 no . .
C27 H33A 2.5753 no . .
C27 H33B 3.2452 no . .
C27 H34 3.0333 no . .
C28 H19 3.1006 no . .
C28 H22A 3.2749 no . .
C28 H22B 2.6073 no . .
C28 H31A 2.8820 no . .
C28 H31B 2.6463 no . .
C28 H31C 3.2818 no . .
C29 H19 3.4968 no . .
C29 H22A 2.5916 no . .
C29 H30A 2.9437 no . .
C29 H30C 2.6516 no . .
C30 H29A 2.7776 no . .
C30 H29B 2.8047 no . .
C30 H33B 2.6215 no . .
C30 H34 3.5313 no . .
C31 H32A 3.2645 no . .
C31 H32C 2.5223 no . .
C31 H33A 2.4893 no . .
C31 H34 3.4999 no . .
C32 H22B 2.5413 no . .
C32 H31A 3.0923 no . .
C32 H31B 2.6288 no . .
C33 H30A 3.4550 no . .
C33 H30B 2.4172 no . .
C33 H31A 3.3147 no . .
C33 H31C 2.4804 no . .
C33 H34 2.7434 no . .
C33 H35 2.8611 no . .
C34 H3 3.4056 no . 2_646
C34 H30B 3.1026 no . .
C34 H31C 3.2221 no . .
C34 H33A 3.0430 no . .
C34 H33B 3.1556 no . .
C34 H35 3.0765 no . .
C34 H36 3.0465 no . .
C35 H30B 3.2991 no . .
C35 H33A 2.8698 no . .
C35 H33B 2.7526 no . .
C35 H34 3.0728 no . .
C36 H18 3.2349 no . .
C36 H34 3.0454 no . .
C37 H1 2.5597 no . .
C37 H3 2.7380 no . 2_646
C37 H16 3.4758 no . .
C37 H19 2.6530 no . .
C37 H21 2.7654 no . 2_646
C37 H34 3.4476 no . .
H1 H4A 3.5427 no . .
H1 H4B 3.4014 no . .
H1 H11B 3.4489 no . .
H1 H11C 3.3092 no . .
H1 H14A 3.2708 no . .
H1 H21 3.5872 no . 2_646
H2 H3 2.5036 no . .
H2 H4A 2.8005 no . .
H2 H4B 2.9190 no . .
H2 H31B 3.1923 no . 2_656
H3 H19 3.4926 no . 2_656
H3 H21 3.2479 no . .
H3 H34 2.6916 no . 2_656
H4A H11A 3.0728 no . .
H4A H11B 3.4924 no . .
H4A H11C 2.0337 no . .
H4A H14A 3.3554 no . .
H4B H11C 3.3840 no . .
H4B H14A 1.9039 no . .
H4B H14B 3.3663 no . .
H4B H14C 2.7656 no . .
H11A H12A 3.3020 no . .
H11A H12C 2.2439 no . .
H11B H12B 3.2452 no . .
H11B H12C 2.1830 no . .
H11B H20 3.3718 no . 2_646
H11C H12C 3.3821 no . .
H11C H31B 3.5108 no . 2_656
H11C H31C 3.0113 no . 2_656
H12A H15A 3.5933 no . .
H12A H15B 2.1789 no . .
H12B H15B 2.5069 no . .
H12B H16 2.7625 no . .
H12B H32B 2.7932 no . 2_646
H12C H15B 3.4956 no . .
H13A H14B 3.5528 no . .
H13A H15A 1.9058 no . .
H13A H15B 3.3328 no . .
H13B H14B 2.6231 no . .
H13B H14C 2.5783 no . .
H13B H15A 3.0809 no . .
H13C H14B 2.2154 no . .
H13C H14C 3.1015 no . .
H13C H15A 3.3603 no . .
H13C H30C 3.5330 no . .
H14B H29B 3.3454 no . .
H15A H16 3.5384 no . .
H15A H17 2.7612 no . .
H15B H16 3.3143 no . .
H15B H17 3.0178 no . .
H16 H21 2.8750 no . 2_646
H17 H18 2.4966 no . .
H18 H36 2.6628 no . .
H19 H22A 3.4674 no . .
H19 H22B 3.4880 no . .
H19 H29B 3.4294 no . .
H19 H29C 3.3414 no . .
H19 H32B 3.1759 no . .
H20 H21 2.4444 no . .
H20 H22A 2.9564 no . .
H20 H22B 2.9002 no . .
H22A H29A 3.0379 no . .
H22A H29B 3.3891 no . .
H22A H29C 1.9362 no . .
H22A H32B 3.5158 no . .
H22B H29C 3.3691 no . .
H22B H32A 2.5741 no . .
H22B H32B 2.1606 no . .
H22B H32C 3.4987 no . .
H29A H30A 2.5251 no . .
H29A H30C 2.6756 no . .
H29B H30A 3.0613 no . .
H29B H30C 2.2682 no . .
H30A H33B 2.9450 no . .
H30B H33A 3.3784 no . .
H30B H33B 2.0335 no . .
H30B H34 3.2945 no . .
H30C H33B 3.4863 no . .
H30C H34 3.5955 no . .
H31A H32A 3.1352 no . .
H31A H32C 2.7609 no . .
H31A H33A 2.6978 no . .
H31B H32A 3.1090 no . .
H31B H32B 3.4011 no . .
H31B H32C 1.9535 no . .
H31B H33A 3.3970 no . .
H31C H32C 3.4162 no . .
H31C H33A 1.9530 no . .
H31C H33B 3.3923 no . .
H31C H34 3.1299 no . .
H33A H34 3.3143 no . .
H33A H35 3.0301 no . .
H33B H34 3.4994 no . .
H33B H35 2.8244 no . .
H35 H36 2.4596 no . .
S2 H2 3.0089 no . 3_776
S2 H15A 2.9952 no . .
S2 H15B 3.2544 no . 3_766
S2 H17 3.0366 no . .
S2 H17 3.2133 no . 3_766
S2 H31B 3.3934 no . 4_564
S2 H32C 2.9372 no . 4_564
O1A H22A 3.2684 no . 3_676
O1A H29C 3.0627 no . 3_676
O1A H30B 3.3615 no . .
O1A H30C 3.5552 no . .
O1A H35 3.2371 no . 3_666
O2B H13C 3.5200 no . .
O2B H22A 3.0927 no . 3_676
O2B H29C 2.8577 no . 3_676
O2B H30B 3.3419 no . .
O2B H30C 3.4622 no . .
O2B H35 3.3142 no . 3_666
O3A H18 3.1235 no . 3_666
O3A H30A 3.2635 no . .
O3A H30B 3.0872 no . .
O3A H36 3.2630 no . 3_666
O4B H18 3.2851 no . 3_666
O4B H30B 3.2466 no . .
O4B H36 3.3041 no . 3_666
O5A H4B 2.8296 no . 3_676
O5A H12A 2.8187 no . 1_455
O5A H14A 2.8618 no . 3_676
O5A H14C 3.5398 no . 3_676
O5A H15B 2.7718 no . 1_455
O5A H17 3.1059 no . 3_666
O5A H30A 3.4945 no . .
O5A H30B 3.4444 no . .
O5A H33B 2.6070 no . .
O6B H2 3.4976 no . 3_676
O6B H4B 2.8697 no . 3_676
O6B H12A 3.1892 no . 1_455
O6B H14A 2.8864 no . 3_676
O6B H15B 3.0605 no . 1_455
O6B H17 2.9184 no . 3_666
O6B H30A 3.4966 no . .
O6B H30B 3.4649 no . .
O6B H33B 2.8184 no . .
N10 H13A 3.2449 no . .
N10 H20 2.8833 no . 3_676
N10 H22A 2.7907 no . 3_676
N10 H22B 3.2862 no . 3_676
N10 H31A 3.3764 no . 4_564
N10 H31B 3.2645 no . 4_564
N10 H32C 3.3628 no . 4_564
N10 H35 2.5080 no . 3_666
C2 H18 3.1519 no . 1_565
C3 H18 3.0306 no . 1_565
C4 H13B 3.4857 no . 3_776
C4 H15A 3.1932 no . 3_776
C6 H13B 3.4794 no . 3_776
C6 H14C 3.0405 no . 3_776
C7 H4B 3.5765 no . 3_776
C7 H14C 2.9721 no . 3_776
C8 H4A 3.3017 no . 3_776
C8 H4B 3.0451 no . 3_776
C8 H14C 3.5992 no . 3_776
C9 H4A 3.1189 no . 3_776
C9 H4B 3.4678 no . 3_776
C11 H13B 3.1896 no . 3_776
C11 H14C 3.3814 no . 3_776
C11 H32A 3.1961 no . 1_655
C12 H14C 3.2234 no . 3_776
C12 H31A 3.3026 no . 1_655
C12 H33A 3.2651 no . 1_655
C12 H33B 3.5196 no . 1_655
C13 H4A 3.0444 no . 3_776
C13 H22A 3.4091 no . 3_676
C13 H29A 3.2677 no . 3_676
C14 H29A 3.2647 no . 3_676
C14 H30A 2.7707 no . 3_676
C15 H4A 3.3471 no . 3_776
C15 H4B 3.1078 no . 3_776
C17 H2 3.2091 no . 1_545
C18 H2 3.2229 no . 1_545
C18 H3 3.2919 no . 1_545
C20 H35 3.4777 no . 1_565
C20 H36 3.0162 no . 1_565
C21 H36 2.9086 no . 1_565
C22 H11A 3.4664 no . 1_455
C22 H13B 3.5242 no . 3_676
C22 H31A 3.4100 no . 2_556
C23 H11A 2.9755 no . 1_455
C24 H11A 3.5025 no . 1_455
C24 H13B 3.5690 no . 3_676
C24 H14B 3.3675 no . 3_676
C24 H14C 3.4642 no . 3_676
C25 H14B 3.3805 no . 3_676
C25 H14C 3.2566 no . 3_676
C26 H12A 3.2700 no . 1_455
C26 H12C 3.1110 no . 1_455
C27 H11A 3.3324 no . 1_455
C27 H12C 2.9102 no . 1_455
C28 H11A 2.9089 no . 1_455
C28 H11B 3.5623 no . 1_455
C28 H12C 3.4395 no . 1_455
C29 H13B 3.5814 no . 3_676
C29 H13C 3.1967 no . 3_676
C29 H14B 3.2050 no . 3_676
C29 H29A 3.3892 no . 3_676
C29 H29B 3.4029 no . 3_676
C29 H30A 3.4346 no . 3_676
C29 H30C 3.1032 no . 3_676
C30 H14A 3.5146 no . 3_676
C30 H14B 3.1835 no . 3_676
C30 H14C 3.5088 no . 3_676
C30 H29A 3.4467 no . 3_676
C30 H29B 3.4382 no . 3_676
C31 H12C 3.1397 no . 1_455
C31 H22B 3.1162 no . 2_546
C32 H11A 3.4570 no . 1_455
C32 H11B 3.5477 no . 1_455
C32 H33A 3.2380 no . 2_556
C33 H12A 3.0655 no . 1_455
C33 H12C 3.4446 no . 1_455
C33 H32A 3.5316 no . 2_546
C35 H20 3.0171 no . 1_545
C36 H20 3.0652 no . 1_545
C36 H21 3.1296 no . 1_545
C38 H13A 3.1245 no . .
C38 H15A 3.4051 no . .
C38 H31B 3.0125 no . 4_564
C38 H32C 2.8915 no . 4_564
C38 H35 3.1190 no . 3_666
C39A H13A 3.3290 no . .
C39A H13C 3.3493 no . .
C39A H30B 3.2519 no . .
C39A H30C 3.4777 no . .
C40B H30B 3.2493 no . .
C41A H14A 3.2537 no . 3_676
C41A H18 3.2958 no . 3_666
C41A H29C 3.3707 no . 3_676
C41A H30A 3.1534 no . .
C41A H36 3.4298 no . 3_666
C42B H18 2.3947 no . 3_666
C42B H36 2.5970 no . 3_666
H2 S2 3.0089 no . 3_776
H2 O6B 3.4976 no . 3_676
H2 C17 3.2091 no . 1_565
H2 C18 3.2229 no . 1_565
H2 H17 2.9234 no . 1_565
H2 H18 2.9306 no . 1_565
H3 C18 3.2919 no . 1_565
H3 H18 2.6896 no . 1_565
H4A C8 3.3017 no . 3_776
H4A C9 3.1189 no . 3_776
H4A C13 3.0444 no . 3_776
H4A C15 3.3471 no . 3_776
H4A H13A 2.9613 no . 3_776
H4A H13B 2.6525 no . 3_776
H4A H15A 2.6740 no . 3_776
H4B O5A 2.8296 no . 3_676
H4B O6B 2.8697 no . 3_676
H4B C7 3.5765 no . 3_776
H4B C8 3.0451 no . 3_776
H4B C9 3.4678 no . 3_776
H4B C15 3.1078 no . 3_776
H4B H12A 3.5911 no . 3_776
H4B H15A 2.7882 no . 3_776
H4B H15B 2.9929 no . 3_776
H11A C22 3.4664 no . 1_655
H11A C23 2.9755 no . 1_655
H11A C24 3.5025 no . 1_655
H11A C27 3.3324 no . 1_655
H11A C28 2.9089 no . 1_655
H11A C32 3.4570 no . 1_655
H11A H13B 2.7040 no . 3_776
H11A H14C 2.7918 no . 3_776
H11A H22A 3.5632 no . 1_655
H11A H22B 3.1920 no . 1_655
H11A H32A 2.9804 no . 1_655
H11B C28 3.5623 no . 1_655
H11B C32 3.5477 no . 1_655
H11B H31A 3.5002 no . 1_655
H11B H32A 2.7703 no . 1_655
H11C H13B 3.0537 no . 3_776
H11C H22B 3.4733 no . 1_655
H11C H32A 3.3270 no . 1_655
H12A O5A 2.8187 no . 1_655
H12A O6B 3.1892 no . 1_655
H12A C26 3.2700 no . 1_655
H12A C33 3.0655 no . 1_655
H12A H4B 3.5911 no . 3_776
H12A H14A 3.5647 no . 3_776
H12A H14C 2.8738 no . 3_776
H12A H33A 2.8028 no . 1_655
H12A H33B 2.7146 no . 1_655
H12B H31A 3.3049 no . 1_655
H12B H33A 3.4139 no . 1_655
H12C C26 3.1110 no . 1_655
H12C C27 2.9102 no . 1_655
H12C C28 3.4395 no . 1_655
H12C C31 3.1397 no . 1_655
H12C C33 3.4446 no . 1_655
H12C H14C 3.2909 no . 3_776
H12C H31A 2.5555 no . 1_655
H12C H31C 3.5606 no . 1_655
H12C H33A 3.0655 no . 1_655
H12C H33B 3.5238 no . 1_655
H13A N10 3.2449 no . .
H13A C38 3.1245 no . .
H13A C39A 3.3290 no . .
H13A H4A 2.9613 no . 3_776
H13A H22A 3.5080 no . 3_676
H13B C4 3.4857 no . 3_776
H13B C6 3.4794 no . 3_776
H13B C11 3.1896 no . 3_776
H13B C22 3.5242 no . 3_676
H13B C24 3.5690 no . 3_676
H13B C29 3.5814 no . 3_676
H13B H4A 2.6525 no . 3_776
H13B H11A 2.7040 no . 3_776
H13B H11C 3.0537 no . 3_776
H13B H22A 2.8668 no . 3_676
H13B H29A 3.1769 no . 3_676
H13B H29C 3.4859 no . 3_676
H13C O2B 3.5200 no . .
H13C C29 3.1967 no . 3_676
H13C C39A 3.3493 no . .
H13C H22A 3.3240 no . 3_676
H13C H29A 2.5102 no . 3_676
H13C H29C 3.1236 no . 3_676
H14A O5A 2.8618 no . 3_676
H14A O6B 2.8864 no . 3_676
H14A C30 3.5146 no . 3_676
H14A C41A 3.2537 no . 3_676
H14A H12A 3.5647 no . 3_776
H14A H30A 2.6333 no . 3_676
H14B C24 3.3675 no . 3_676
H14B C25 3.3805 no . 3_676
H14B C29 3.2050 no . 3_676
H14B C30 3.1835 no . 3_676
H14B H29A 2.3721 no . 3_676
H14B H30A 2.3500 no . 3_676
H14C O5A 3.5398 no . 3_676
H14C C6 3.0405 no . 3_776
H14C C7 2.9721 no . 3_776
H14C C8 3.5992 no . 3_776
H14C C11 3.3814 no . 3_776
H14C C12 3.2234 no . 3_776
H14C C24 3.4642 no . 3_676
H14C C25 3.2566 no . 3_676
H14C C30 3.5088 no . 3_676
H14C H11A 2.7918 no . 3_776
H14C H12A 2.8738 no . 3_776
H14C H12C 3.2909 no . 3_776
H14C H29A 3.3927 no . 3_676
H14C H30A 2.8803 no . 3_676
H15A S2 2.9952 no . .
H15A C4 3.1932 no . 3_776
H15A C38 3.4051 no . .
H15A H4A 2.6740 no . 3_776
H15A H4B 2.7882 no . 3_776
H15B S2 3.2544 no . 3_766
H15B O5A 2.7718 no . 1_655
H15B O6B 3.0605 no . 1_655
H15B H4B 2.9929 no . 3_776
H17 S2 3.0366 no . .
H17 S2 3.2133 no . 3_766
H17 O5A 3.1059 no . 3_666
H17 O6B 2.9184 no . 3_666
H17 H2 2.9234 no . 1_545
H18 O3A 3.1235 no . 3_666
H18 O4B 3.2851 no . 3_666
H18 C2 3.1519 no . 1_545
H18 C3 3.0306 no . 1_545
H18 C41A 3.2958 no . 3_666
H18 C42B 2.3947 no . 3_666
H18 H2 2.9306 no . 1_545
H18 H3 2.6896 no . 1_545
H20 N10 2.8833 no . 3_676
H20 C35 3.0171 no . 1_565
H20 C36 3.0652 no . 1_565
H20 H31A 3.1484 no . 2_556
H20 H35 2.6657 no . 1_565
H20 H36 2.7590 no . 1_565
H21 C36 3.1296 no . 1_565
H21 H36 2.4970 no . 1_565
H22A O1A 3.2684 no . 3_676
H22A O2B 3.0927 no . 3_676
H22A N10 2.7907 no . 3_676
H22A C13 3.4091 no . 3_676
H22A H11A 3.5632 no . 1_455
H22A H13A 3.5080 no . 3_676
H22A H13B 2.8668 no . 3_676
H22A H13C 3.3240 no . 3_676
H22B N10 3.2862 no . 3_676
H22B C31 3.1162 no . 2_556
H22B H11A 3.1920 no . 1_455
H22B H11C 3.4733 no . 1_455
H22B H31A 2.5242 no . 2_556
H22B H31B 3.3820 no . 2_556
H22B H31C 2.9902 no . 2_556
H29A C13 3.2677 no . 3_676
H29A C14 3.2647 no . 3_676
H29A C29 3.3892 no . 3_676
H29A C30 3.4467 no . 3_676
H29A H13B 3.1769 no . 3_676
H29A H13C 2.5102 no . 3_676
H29A H14B 2.3721 no . 3_676
H29A H14C 3.3927 no . 3_676
H29A H29A 3.1538 no . 3_676
H29A H29B 2.7347 no . 3_676
H29A H30A 3.4038 no . 3_676
H29A H30C 2.6459 no . 3_676
H29B C29 3.4029 no . 3_676
H29B C30 3.4382 no . 3_676
H29B H29A 2.7347 no . 3_676
H29B H29B 3.1831 no . 3_676
H29B H30A 2.9467 no . 3_676
H29B H30C 3.0179 no . 3_676
H29C O1A 3.0627 no . 3_676
H29C O2B 2.8577 no . 3_676
H29C C41A 3.3707 no . 3_676
H29C H13B 3.4859 no . 3_676
H29C H13C 3.1236 no . 3_676
H29C H30A 3.4044 no . 3_676
H29C H30C 3.1391 no . 3_676
H30A O3A 3.2635 no . .
H30A O5A 3.4945 no . .
H30A O6B 3.4966 no . .
H30A C14 2.7707 no . 3_676
H30A C29 3.4346 no . 3_676
H30A C41A 3.1534 no . .
H30A H14A 2.6333 no . 3_676
H30A H14B 2.3500 no . 3_676
H30A H14C 2.8803 no . 3_676
H30A H29A 3.4038 no . 3_676
H30A H29B 2.9467 no . 3_676
H30A H29C 3.4044 no . 3_676
H30B O1A 3.3615 no . .
H30B O2B 3.3419 no . .
H30B O3A 3.0872 no . .
H30B O4B 3.2466 no . .
H30B O5A 3.4444 no . .
H30B O6B 3.4649 no . .
H30B C39A 3.2519 no . .
H30B C40B 3.2493 no . .
H30C O1A 3.5552 no . .
H30C O2B 3.4622 no . .
H30C C29 3.1032 no . 3_676
H30C C39A 3.4777 no . .
H30C H29A 2.6459 no . 3_676
H30C H29B 3.0179 no . 3_676
H30C H29C 3.1391 no . 3_676
H31A N10 3.3764 no . 4_465
H31A C12 3.3026 no . 1_455
H31A C22 3.4100 no . 2_546
H31A H11B 3.5002 no . 1_455
H31A H12B 3.3049 no . 1_455
H31A H12C 2.5555 no . 1_455
H31A H20 3.1484 no . 2_546
H31A H22B 2.5242 no . 2_546
H31A H32A 3.4880 no . 2_546
H31A H32B 3.3208 no . 2_546
H31B S2 3.3934 no . 4_465
H31B N10 3.2645 no . 4_465
H31B C38 3.0125 no . 4_465
H31B H22B 3.3820 no . 2_546
H31C H12C 3.5606 no . 1_455
H31C H22B 2.9902 no . 2_546
H31C H32A 2.8969 no . 2_546
H31C H32B 3.4810 no . 2_546
H32A C11 3.1961 no . 1_455
H32A C33 3.5316 no . 2_556
H32A H11A 2.9804 no . 1_455
H32A H11B 2.7703 no . 1_455
H32A H11C 3.3270 no . 1_455
H32A H31A 3.4880 no . 2_556
H32A H31C 2.8969 no . 2_556
H32A H33A 2.6281 no . 2_556
H32B H31A 3.3208 no . 2_556
H32B H31C 3.4810 no . 2_556
H32B H33A 3.1217 no . 2_556
H32C S2 2.9372 no . 4_465
H32C N10 3.3628 no . 4_465
H32C C38 2.8915 no . 4_465
H32C H33A 3.4993 no . 2_556
H33A C12 3.2651 no . 1_455
H33A C32 3.2380 no . 2_546
H33A H12A 2.8028 no . 1_455
H33A H12B 3.4139 no . 1_455
H33A H12C 3.0655 no . 1_455
H33A H32A 2.6281 no . 2_546
H33A H32B 3.1217 no . 2_546
H33A H32C 3.4993 no . 2_546
H33B O5A 2.6070 no . .
H33B O6B 2.8184 no . .
H33B C12 3.5196 no . 1_455
H33B H12A 2.7146 no . 1_455
H33B H12C 3.5238 no . 1_455
H35 O1A 3.2371 no . 3_666
H35 O2B 3.3142 no . 3_666
H35 N10 2.5080 no . 3_666
H35 C20 3.4777 no . 1_545
H35 C38 3.1190 no . 3_666
H35 H20 2.6657 no . 1_545
H36 O3A 3.2630 no . 3_666
H36 O4B 3.3041 no . 3_666
H36 C20 3.0162 no . 1_545
H36 C21 2.9086 no . 1_545
H36 C41A 3.4298 no . 3_666
H36 C42B 2.5970 no . 3_666
H36 H20 2.7590 no . 1_545
H36 H21 2.4970 no . 1_545

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 990125'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-3

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C78 H88 Cu3 N22 S6'
_chemical_formula_moiety         'C78 H88 Cu3 N22 S6'
_chemical_formula_weight         1716.70
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   33.693(3)
_cell_length_b                   15.1759(16)
_cell_length_c                   15.8193(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.281(4)
_cell_angle_gamma                90.0000
_cell_volume                     8082.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6491
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3572.00
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            30371
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7825
_reflns_number_gt                4342
_reflns_threshold_expression     F²>2.0?(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1271
_refine_ls_number_restraints     21
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7824
_refine_ls_number_parameters     502
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.0174P)²+13.3791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.7500 0.2500 0.5000 0.0336(3) Uani 1.0 4 d . . .
Cu2 Cu 0.57843(2) 0.41089(4) 0.28169(4) 0.0414(2) Uani 1.0 8 d . . .
S1 S 0.71823(5) 0.39669(9) 0.37681(11) 0.0522(5) Uani 1.0 8 d . . .
S2 S 0.60116(5) 0.11251(9) 0.20476(10) 0.0514(5) Uani 1.0 8 d . . .
S3a S 0.5916(8) 0.7050(6) 0.3561(15) 0.042(3) Uani 0.5000 8 d . . .
S3b S 0.5861(8) 0.7047(6) 0.3659(16) 0.055(6) Uani 0.5000 8 d . . .
N1 N 0.70363(12) 0.1727(3) 0.4719(3) 0.0341(11) Uani 1.0 8 d . . .
N2 N 0.65598(12) 0.0771(3) 0.4919(3) 0.0356(11) Uani 1.0 8 d . . .
N3 N 0.53692(13) 0.3734(3) 0.3594(3) 0.0459(13) Uani 1.0 8 d . . .
N4 N 0.49898(13) 0.2868(3) 0.4350(3) 0.0447(13) Uani 1.0 8 d . . .
N5 N 0.77991(12) 0.2044(3) 0.4032(3) 0.0299(10) Uani 1.0 8 d . . .
N6 N 0.79805(12) 0.1767(3) 0.2734(3) 0.0325(11) Uani 1.0 8 d . . .
N7 N 0.60728(13) 0.4495(3) 0.1792(3) 0.0367(11) Uani 1.0 8 d . . .
N8 N 0.64751(13) 0.4410(3) 0.0756(3) 0.0347(11) Uani 1.0 8 d . . .
N9 N 0.63575(16) 0.4032(4) 0.3624(3) 0.0559(14) Uani 1.0 8 d . . .
N10 N 0.58383(15) 0.2866(3) 0.2431(3) 0.0572(15) Uani 1.0 8 d . . .
N11 N 0.56821(15) 0.5359(3) 0.3071(4) 0.0559(15) Uani 1.0 8 d . . .
C1 C 0.68863(15) 0.1154(4) 0.5257(4) 0.0361(13) Uani 1.0 8 d . . .
C2 C 0.64906(16) 0.1103(4) 0.4130(4) 0.0437(14) Uani 1.0 8 d . . .
C3 C 0.67909(15) 0.1699(4) 0.4013(4) 0.0382(14) Uani 1.0 8 d . . .
C4 C 0.62904(15) 0.0151(3) 0.5353(4) 0.0427(15) Uani 1.0 8 d . . .
C5 C 0.58758(15) 0.0520(3) 0.5292(4) 0.0343(13) Uani 1.0 8 d . . .
C6 C 0.56225(15) 0.0271(4) 0.4606(4) 0.0364(13) Uani 1.0 8 d . . .
C7 C 0.52758(15) 0.0767(4) 0.4436(4) 0.0358(13) Uani 1.0 8 d . . .
C8 C 0.51837(16) 0.1457(4) 0.4976(4) 0.0362(13) Uani 1.0 8 d . . .
C9 C 0.54225(16) 0.1650(4) 0.5700(4) 0.0380(14) Uani 1.0 8 d . . .
C10 C 0.57719(16) 0.1181(4) 0.5861(4) 0.0349(13) Uani 1.0 8 d . . .
C11 C 0.57143(17) -0.0509(4) 0.4042(4) 0.0504(17) Uani 1.0 8 d . . .
C12 C 0.50256(17) 0.0563(4) 0.3652(4) 0.0522(16) Uani 1.0 8 d . . .
C13 C 0.53101(18) 0.2393(4) 0.6290(4) 0.0558(17) Uani 1.0 8 d . . .
C14 C 0.60391(17) 0.1408(4) 0.6618(4) 0.0505(16) Uani 1.0 8 d . . .
C15 C 0.48422(16) 0.2060(4) 0.4736(4) 0.0484(16) Uani 1.0 8 d . . .
C16 C 0.53021(18) 0.2929(4) 0.3845(4) 0.0493(16) Uani 1.0 8 d . . .
C17 C 0.4840(2) 0.3695(4) 0.4400(5) 0.076(3) Uani 1.0 8 d . . .
C18 C 0.50730(19) 0.4230(4) 0.3933(5) 0.070(3) Uani 1.0 8 d . . .
C19 C 0.76942(15) 0.2094(3) 0.3219(4) 0.0346(13) Uani 1.0 8 d . . .
C20 C 0.82868(15) 0.1509(4) 0.3262(4) 0.0358(13) Uani 1.0 8 d . . .
C21 C 0.81761(15) 0.1679(3) 0.4066(4) 0.0350(13) Uani 1.0 8 d . . .
C22 C 0.79685(15) 0.1756(3) 0.1807(3) 0.0349(13) Uani 1.0 8 d . . .
C23 C 0.76582(15) 0.2372(4) 0.1431(3) 0.0316(12) Uani 1.0 8 d . . .
C24 C 0.77299(16) 0.3276(4) 0.1452(4) 0.0367(13) Uani 1.0 8 d . . .
C25 C 0.74503(16) 0.3864(4) 0.1107(4) 0.0343(13) Uani 1.0 8 d . . .
C26 C 0.71055(15) 0.3537(3) 0.0712(3) 0.0327(13) Uani 1.0 8 d . . .
C27 C 0.70209(15) 0.2622(4) 0.0708(3) 0.0332(13) Uani 1.0 8 d . . .
C28 C 0.73001(15) 0.2054(3) 0.1093(3) 0.0307(12) Uani 1.0 8 d . . .
C29 C 0.81073(16) 0.3640(4) 0.1872(4) 0.0439(15) Uani 1.0 8 d . . .
C30 C 0.75156(17) 0.4845(4) 0.1198(4) 0.0490(16) Uani 1.0 8 d . . .
C31 C 0.66383(16) 0.2275(4) 0.0331(4) 0.0461(15) Uani 1.0 8 d . . .
C32 C 0.71897(16) 0.1075(3) 0.1132(4) 0.0435(15) Uani 1.0 8 d . . .
C33 C 0.68168(15) 0.4151(4) 0.0245(4) 0.0374(14) Uani 1.0 8 d . . .
C34 C 0.64047(16) 0.4135(3) 0.1540(4) 0.0382(14) Uani 1.0 8 d . . .
C35 C 0.59274(16) 0.5022(4) 0.1136(4) 0.0405(14) Uani 1.0 8 d . . .
C36 C 0.61762(16) 0.4961(4) 0.0486(4) 0.0385(14) Uani 1.0 8 d . . .
C37 C 0.67022(18) 0.4007(4) 0.3675(4) 0.0433(15) Uani 1.0 8 d . . .
C38 C 0.59154(16) 0.2151(3) 0.2271(4) 0.0406(14) Uani 1.0 8 d . . .
C39 C 0.57684(16) 0.6058(4) 0.3300(4) 0.0418(14) Uani 1.0 8 d . . .
H1 H 0.6996 0.1033 0.5807 0.0434 Uiso 1.0 8 calc R . .
H2 H 0.6279 0.0954 0.3741 0.0524 Uiso 1.0 8 calc R . .
H3 H 0.6823 0.2039 0.3516 0.0458 Uiso 1.0 8 calc R . .
H4A H 0.6379 0.0084 0.5954 0.0513 Uiso 1.0 8 calc R . .
H4B H 0.6297 -0.0436 0.5080 0.0513 Uiso 1.0 8 calc R . .
H11A H 0.5911 -0.0890 0.4331 0.0605 Uiso 1.0 8 calc R . .
H11B H 0.5820 -0.0295 0.3511 0.0605 Uiso 1.0 8 calc R . .
H11C H 0.5471 -0.0846 0.3918 0.0605 Uiso 1.0 8 calc R . .
H12A H 0.5022 0.1074 0.3274 0.0627 Uiso 1.0 8 calc R . .
H12B H 0.4754 0.0425 0.3809 0.0627 Uiso 1.0 8 calc R . .
H12C H 0.5138 0.0055 0.3363 0.0627 Uiso 1.0 8 calc R . .
H13A H 0.5515 0.2852 0.6289 0.0670 Uiso 1.0 8 calc R . .
H13B H 0.5289 0.2163 0.6865 0.0670 Uiso 1.0 8 calc R . .
H13C H 0.5054 0.2644 0.6096 0.0670 Uiso 1.0 8 calc R . .
H14A H 0.5895 0.1320 0.7137 0.0606 Uiso 1.0 8 calc R . .
H14B H 0.6122 0.2026 0.6581 0.0606 Uiso 1.0 8 calc R . .
H14C H 0.6274 0.1027 0.6628 0.0606 Uiso 1.0 8 calc R . .
H15A H 0.4657 0.1756 0.4332 0.0581 Uiso 1.0 8 calc R . .
H15B H 0.4695 0.2210 0.5247 0.0581 Uiso 1.0 8 calc R . .
H16 H 0.5457 0.2437 0.3688 0.0592 Uiso 1.0 8 calc R . .
H17 H 0.4615 0.3870 0.4703 0.0910 Uiso 1.0 8 calc R . .
H18 H 0.5037 0.4846 0.3855 0.0840 Uiso 1.0 8 calc R . .
H19 H 0.7449 0.2329 0.3003 0.0415 Uiso 1.0 8 calc R . .
H20 H 0.8531 0.1258 0.3102 0.0430 Uiso 1.0 8 calc R . .
H21 H 0.8332 0.1566 0.4567 0.0420 Uiso 1.0 8 calc R . .
H22A H 0.7912 0.1149 0.1606 0.0419 Uiso 1.0 8 calc R . .
H22B H 0.8232 0.1928 0.1607 0.0419 Uiso 1.0 8 calc R . .
H29A H 0.8252 0.3986 0.1460 0.0527 Uiso 1.0 8 calc R . .
H29B H 0.8275 0.3152 0.2079 0.0527 Uiso 1.0 8 calc R . .
H29C H 0.8040 0.4018 0.2347 0.0527 Uiso 1.0 8 calc R . .
H30A H 0.7763 0.5010 0.0933 0.0587 Uiso 1.0 8 calc R . .
H30B H 0.7534 0.5001 0.1800 0.0587 Uiso 1.0 8 calc R . .
H30C H 0.7293 0.5162 0.0921 0.0587 Uiso 1.0 8 calc R . .
H31A H 0.6514 0.1885 0.0737 0.0553 Uiso 1.0 8 calc R . .
H31B H 0.6690 0.1946 -0.0186 0.0553 Uiso 1.0 8 calc R . .
H31C H 0.6459 0.2769 0.0193 0.0553 Uiso 1.0 8 calc R . .
H32A H 0.6904 0.1017 0.1216 0.0522 Uiso 1.0 8 calc R . .
H32B H 0.7339 0.0795 0.1603 0.0522 Uiso 1.0 8 calc R . .
H32C H 0.7255 0.0788 0.0600 0.0522 Uiso 1.0 8 calc R . .
H33A H 0.6961 0.4688 0.0078 0.0448 Uiso 1.0 8 calc R . .
H33B H 0.6715 0.3857 -0.0279 0.0448 Uiso 1.0 8 calc R . .
H34 H 0.6568 0.3742 0.1865 0.0459 Uiso 1.0 8 calc R . .
H35 H 0.5693 0.5369 0.1141 0.0486 Uiso 1.0 8 calc R . .
H36 H 0.6148 0.5244 -0.0048 0.0462 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 1.990(4) yes . .
Cu1 N1 1.990(4) yes . 7_656
Cu1 N5 1.991(4) yes . .
Cu1 N5 1.991(4) yes . 7_656
Cu2 N3 1.982(5) yes . .
Cu2 N7 2.011(5) yes . .
Cu2 N9 2.275(6) yes . .
Cu2 N10 1.994(5) yes . .
Cu2 N11 1.972(5) yes . .
S1 C37 1.620(7) yes . .
S2 C38 1.632(5) yes . .
S3a C39 1.634(13) yes . .
S3b C39 1.631(14) yes . .
N1 C1 1.331(7) yes . .
N1 C3 1.364(7) yes . .
N2 C1 1.337(7) yes . .
N2 C2 1.357(7) yes . .
N2 C4 1.493(7) yes . .
N3 C16 1.307(7) yes . .
N3 C18 1.377(8) yes . .
N4 C15 1.467(7) yes . .
N4 C16 1.349(8) yes . .
N4 C17 1.357(8) yes . .
N5 C19 1.322(7) yes . .
N5 C21 1.385(7) yes . .
N6 C19 1.350(7) yes . .
N6 C20 1.359(7) yes . .
N6 C22 1.466(7) yes . .
N7 C34 1.320(7) yes . .
N7 C35 1.384(7) yes . .
N8 C33 1.486(7) yes . .
N8 C34 1.339(7) yes . .
N8 C36 1.364(7) yes . .
N9 C37 1.162(8) yes . .
N10 C38 1.146(7) yes . .
N11 C39 1.154(7) yes . .
C2 C3 1.375(8) yes . .
C4 C5 1.504(7) yes . .
C5 C6 1.404(8) yes . .
C5 C10 1.401(7) yes . .
C6 C7 1.407(7) yes . .
C6 C11 1.523(8) yes . .
C7 C8 1.393(8) yes . .
C7 C12 1.504(8) yes . .
C8 C9 1.405(8) yes . .
C8 C15 1.507(8) yes . .
C9 C10 1.390(8) yes . .
C9 C13 1.522(8) yes . .
C10 C14 1.509(8) yes . .
C17 C18 1.366(10) yes . .
C20 C21 1.364(8) yes . .
C22 C23 1.507(7) yes . .
C23 C24 1.394(7) yes . .
C23 C28 1.387(7) yes . .
C24 C25 1.393(8) yes . .
C24 C29 1.515(8) yes . .
C25 C26 1.389(8) yes . .
C25 C30 1.512(7) yes . .
C26 C27 1.418(7) yes . .
C26 C33 1.518(7) yes . .
C27 C28 1.397(7) yes . .
C27 C31 1.494(8) yes . .
C28 C32 1.533(7) yes . .
C35 C36 1.355(8) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4A 0.990 no . .
C4 H4B 0.990 no . .
C11 H11A 0.980 no . .
C11 H11B 0.980 no . .
C11 H11C 0.980 no . .
C12 H12A 0.980 no . .
C12 H12B 0.980 no . .
C12 H12C 0.980 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22A 0.990 no . .
C22 H22B 0.990 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Cu1 N1 180.0(3) yes . . 7_656
N1 Cu1 N5 92.28(17) yes . . .
N1 Cu1 N5 87.72(17) yes . . 7_656
N1 Cu1 N5 87.72(17) yes 7_656 . .
N1 Cu1 N5 92.28(17) yes 7_656 . 7_656
N5 Cu1 N5 180.0(3) yes . . 7_656
N3 Cu2 N7 163.67(18) yes . . .
N3 Cu2 N9 103.96(19) yes . . .
N3 Cu2 N10 89.6(2) yes . . .
N3 Cu2 N11 91.0(2) yes . . .
N7 Cu2 N9 92.33(18) yes . . .
N7 Cu2 N10 88.63(19) yes . . .
N7 Cu2 N11 88.72(19) yes . . .
N9 Cu2 N10 92.16(19) yes . . .
N9 Cu2 N11 94.9(2) yes . . .
N10 Cu2 N11 172.5(2) yes . . .
Cu1 N1 C1 123.8(4) yes . . .
Cu1 N1 C3 130.3(4) yes . . .
C1 N1 C3 105.7(4) yes . . .
C1 N2 C2 108.4(5) yes . . .
C1 N2 C4 126.5(5) yes . . .
C2 N2 C4 124.8(5) yes . . .
Cu2 N3 C16 126.3(4) yes . . .
Cu2 N3 C18 128.7(4) yes . . .
C16 N3 C18 104.9(5) yes . . .
C15 N4 C16 126.1(5) yes . . .
C15 N4 C17 128.1(5) yes . . .
C16 N4 C17 105.8(5) yes . . .
Cu1 N5 C19 127.2(4) yes . . .
Cu1 N5 C21 126.9(4) yes . . .
C19 N5 C21 105.6(5) yes . . .
C19 N6 C20 107.4(5) yes . . .
C19 N6 C22 125.5(4) yes . . .
C20 N6 C22 127.0(5) yes . . .
Cu2 N7 C34 124.4(4) yes . . .
Cu2 N7 C35 127.2(4) yes . . .
C34 N7 C35 107.0(5) yes . . .
C33 N8 C34 126.2(5) yes . . .
C33 N8 C36 124.8(5) yes . . .
C34 N8 C36 108.9(5) yes . . .
Cu2 N9 C37 149.9(5) yes . . .
Cu2 N10 C38 171.0(5) yes . . .
Cu2 N11 C39 154.7(5) yes . . .
N1 C1 N2 110.8(5) yes . . .
N2 C2 C3 105.6(5) yes . . .
N1 C3 C2 109.6(5) yes . . .
N2 C4 C5 108.4(4) yes . . .
C4 C5 C6 118.9(5) yes . . .
C4 C5 C10 118.7(5) yes . . .
C6 C5 C10 121.9(5) yes . . .
C5 C6 C7 118.6(5) yes . . .
C5 C6 C11 122.0(5) yes . . .
C7 C6 C11 119.4(5) yes . . .
C6 C7 C8 119.2(5) yes . . .
C6 C7 C12 118.7(5) yes . . .
C8 C7 C12 122.0(5) yes . . .
C7 C8 C9 121.5(5) yes . . .
C7 C8 C15 119.2(5) yes . . .
C9 C8 C15 119.1(5) yes . . .
C8 C9 C10 119.7(5) yes . . .
C8 C9 C13 120.4(5) yes . . .
C10 C9 C13 119.8(5) yes . . .
C5 C10 C9 118.7(5) yes . . .
C5 C10 C14 121.1(5) yes . . .
C9 C10 C14 120.1(5) yes . . .
N4 C15 C8 110.2(5) yes . . .
N3 C16 N4 113.1(5) yes . . .
N4 C17 C18 107.2(6) yes . . .
N3 C18 C17 109.0(6) yes . . .
N5 C19 N6 111.2(5) yes . . .
N6 C20 C21 106.8(5) yes . . .
N5 C21 C20 108.9(5) yes . . .
N6 C22 C23 112.3(4) yes . . .
C22 C23 C24 119.0(5) yes . . .
C22 C23 C28 121.1(5) yes . . .
C24 C23 C28 119.9(5) yes . . .
C23 C24 C25 120.5(5) yes . . .
C23 C24 C29 120.7(5) yes . . .
C25 C24 C29 118.8(5) yes . . .
C24 C25 C26 119.2(5) yes . . .
C24 C25 C30 120.0(5) yes . . .
C26 C25 C30 120.7(5) yes . . .
C25 C26 C27 121.1(5) yes . . .
C25 C26 C33 120.5(5) yes . . .
C27 C26 C33 118.3(5) yes . . .
C26 C27 C28 118.1(5) yes . . .
C26 C27 C31 121.1(5) yes . . .
C28 C27 C31 120.8(5) yes . . .
C23 C28 C27 120.9(5) yes . . .
C23 C28 C32 122.0(5) yes . . .
C27 C28 C32 117.0(5) yes . . .
N8 C33 C26 113.2(4) yes . . .
N7 C34 N8 109.5(5) yes . . .
N7 C35 C36 108.5(5) yes . . .
N8 C36 C35 106.0(5) yes . . .
S1 C37 N9 178.8(6) yes . . .
S2 C38 N10 178.3(6) yes . . .
S3a C39 N11 175.4(11) yes . . .
S3b C39 N11 175.9(11) yes . . .
N1 C1 H1 124.613 no . . .
N2 C1 H1 124.607 no . . .
N2 C2 H2 127.214 no . . .
C3 C2 H2 127.232 no . . .
N1 C3 H3 125.218 no . . .
C2 C3 H3 125.206 no . . .
N2 C4 H4A 109.994 no . . .
N2 C4 H4B 110.007 no . . .
C5 C4 H4A 110.020 no . . .
C5 C4 H4B 110.014 no . . .
H4A C4 H4B 108.366 no . . .
C6 C11 H11A 109.470 no . . .
C6 C11 H11B 109.468 no . . .
C6 C11 H11C 109.473 no . . .
H11A C11 H11B 109.473 no . . .
H11A C11 H11C 109.472 no . . .
H11B C11 H11C 109.471 no . . .
C7 C12 H12A 109.466 no . . .
C7 C12 H12B 109.463 no . . .
C7 C12 H12C 109.482 no . . .
H12A C12 H12B 109.469 no . . .
H12A C12 H12C 109.477 no . . .
H12B C12 H12C 109.471 no . . .
C9 C13 H13A 109.469 no . . .
C9 C13 H13B 109.475 no . . .
C9 C13 H13C 109.471 no . . .
H13A C13 H13B 109.463 no . . .
H13A C13 H13C 109.467 no . . .
H13B C13 H13C 109.482 no . . .
C10 C14 H14A 109.465 no . . .
C10 C14 H14B 109.478 no . . .
C10 C14 H14C 109.470 no . . .
H14A C14 H14B 109.476 no . . .
H14A C14 H14C 109.474 no . . .
H14B C14 H14C 109.464 no . . .
N4 C15 H15A 109.626 no . . .
N4 C15 H15B 109.624 no . . .
C8 C15 H15A 109.629 no . . .
C8 C15 H15B 109.627 no . . .
H15A C15 H15B 108.129 no . . .
N3 C16 H16 123.446 no . . .
N4 C16 H16 123.463 no . . .
N4 C17 H17 126.425 no . . .
C18 C17 H17 126.418 no . . .
N3 C18 H18 125.478 no . . .
C17 C18 H18 125.488 no . . .
N5 C19 H19 124.389 no . . .
N6 C19 H19 124.401 no . . .
N6 C20 H20 126.596 no . . .
C21 C20 H20 126.605 no . . .
N5 C21 H21 125.541 no . . .
C20 C21 H21 125.530 no . . .
N6 C22 H22A 109.158 no . . .
N6 C22 H22B 109.149 no . . .
C23 C22 H22A 109.141 no . . .
C23 C22 H22B 109.142 no . . .
H22A C22 H22B 107.867 no . . .
C24 C29 H29A 109.474 no . . .
C24 C29 H29B 109.467 no . . .
C24 C29 H29C 109.490 no . . .
H29A C29 H29B 109.460 no . . .
H29A C29 H29C 109.471 no . . .
H29B C29 H29C 109.466 no . . .
C25 C30 H30A 109.481 no . . .
C25 C30 H30B 109.473 no . . .
C25 C30 H30C 109.477 no . . .
H30A C30 H30B 109.472 no . . .
H30A C30 H30C 109.466 no . . .
H30B C30 H30C 109.458 no . . .
C27 C31 H31A 109.473 no . . .
C27 C31 H31B 109.485 no . . .
C27 C31 H31C 109.462 no . . .
H31A C31 H31B 109.474 no . . .
H31A C31 H31C 109.467 no . . .
H31B C31 H31C 109.467 no . . .
C28 C32 H32A 109.463 no . . .
C28 C32 H32B 109.477 no . . .
C28 C32 H32C 109.480 no . . .
H32A C32 H32B 109.466 no . . .
H32A C32 H32C 109.464 no . . .
H32B C32 H32C 109.476 no . . .
N8 C33 H33A 108.945 no . . .
N8 C33 H33B 108.949 no . . .
C26 C33 H33A 108.947 no . . .
C26 C33 H33B 108.941 no . . .
H33A C33 H33B 107.758 no . . .
N7 C34 H34 125.223 no . . .
N8 C34 H34 125.249 no . . .
N7 C35 H35 125.741 no . . .
C36 C35 H35 125.739 no . . .
N8 C36 H36 126.980 no . . .
C35 C36 H36 126.976 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Cu1 N5 C19 61.1(3) no . . . .
N1 Cu1 N5 C21 -125.1(3) no . . . .
N5 Cu1 N1 C1 123.6(3) no . . . .
N5 Cu1 N1 C3 -62.0(4) no . . . .
N1 Cu1 N5 C19 118.9(3) no . . 7_656 7_656
N1 Cu1 N5 C21 -54.9(3) no . . 7_656 7_656
N5 Cu1 N1 C1 -56.4(3) no 7_656 . . .
N5 Cu1 N1 C3 118.0(4) no 7_656 . . .
N1 Cu1 N5 C19 -118.9(3) no 7_656 . . .
N1 Cu1 N5 C21 54.9(3) no 7_656 . . .
N5 Cu1 N1 C1 56.4(3) no . . 7_656 7_656
N5 Cu1 N1 C3 -118.0(4) no . . 7_656 7_656
N1 Cu1 N5 C19 -61.1(3) no 7_656 . 7_656 7_656
N1 Cu1 N5 C21 125.1(3) no 7_656 . 7_656 7_656
N5 Cu1 N1 C1 -123.6(3) no 7_656 . 7_656 7_656
N5 Cu1 N1 C3 62.0(4) no 7_656 . 7_656 7_656
N3 Cu2 N9 C37 163.3(7) no . . . .
N9 Cu2 N3 C16 -74.6(4) no . . . .
N9 Cu2 N3 C18 110.9(4) no . . . .
N10 Cu2 N3 C16 17.5(4) no . . . .
N10 Cu2 N3 C18 -156.9(4) no . . . .
N3 Cu2 N11 C39 122.4(10) no . . . .
N11 Cu2 N3 C16 -169.9(4) no . . . .
N11 Cu2 N3 C18 15.6(4) no . . . .
N7 Cu2 N9 C37 -15.6(7) no . . . .
N9 Cu2 N7 C34 44.8(4) no . . . .
N9 Cu2 N7 C35 -150.5(4) no . . . .
N10 Cu2 N7 C34 -47.3(4) no . . . .
N10 Cu2 N7 C35 117.4(4) no . . . .
N7 Cu2 N11 C39 -73.9(10) no . . . .
N11 Cu2 N7 C34 139.7(4) no . . . .
N11 Cu2 N7 C35 -55.6(4) no . . . .
N10 Cu2 N9 C37 73.1(7) no . . . .
N9 Cu2 N11 C39 18.3(10) no . . . .
N11 Cu2 N9 C37 -104.5(7) no . . . .
Cu1 N1 C1 N2 175.6(3) no . . . .
Cu1 N1 C3 C2 -175.1(3) no . . . .
C1 N1 C3 C2 0.0(5) no . . . .
C3 N1 C1 N2 0.1(6) no . . . .
C1 N2 C2 C3 0.2(6) no . . . .
C2 N2 C1 N1 -0.2(6) no . . . .
C1 N2 C4 C5 123.7(5) no . . . .
C4 N2 C1 N1 -174.5(4) no . . . .
C2 N2 C4 C5 -49.8(6) no . . . .
C4 N2 C2 C3 174.6(4) no . . . .
Cu2 N3 C16 N4 -177.6(3) no . . . .
Cu2 N3 C18 C17 176.7(3) no . . . .
C16 N3 C18 C17 1.4(7) no . . . .
C18 N3 C16 N4 -2.1(7) no . . . .
C15 N4 C16 N3 -179.5(5) no . . . .
C16 N4 C15 C8 35.3(7) no . . . .
C15 N4 C17 C18 -179.4(5) no . . . .
C17 N4 C15 C8 -146.5(6) no . . . .
C16 N4 C17 C18 -1.0(7) no . . . .
C17 N4 C16 N3 2.0(7) no . . . .
Cu1 N5 C19 N6 175.9(3) no . . . .
Cu1 N5 C21 C20 -175.5(3) no . . . .
C19 N5 C21 C20 -0.7(5) no . . . .
C21 N5 C19 N6 1.1(5) no . . . .
C19 N6 C20 C21 0.6(5) no . . . .
C20 N6 C19 N5 -1.1(5) no . . . .
C19 N6 C22 C23 16.1(6) no . . . .
C22 N6 C19 N5 -177.2(4) no . . . .
C20 N6 C22 C23 -159.2(4) no . . . .
C22 N6 C20 C21 176.6(4) no . . . .
Cu2 N7 C34 N8 167.2(3) no . . . .
Cu2 N7 C35 C36 -166.1(3) no . . . .
C34 N7 C35 C36 0.7(6) no . . . .
C35 N7 C34 N8 -0.1(6) no . . . .
C33 N8 C34 N7 -179.4(4) no . . . .
C34 N8 C33 C26 -1.9(7) no . . . .
C33 N8 C36 C35 179.9(4) no . . . .
C36 N8 C33 C26 179.5(4) no . . . .
C34 N8 C36 C35 1.1(5) no . . . .
C36 N8 C34 N7 -0.6(6) no . . . .
N2 C2 C3 N1 -0.1(6) no . . . .
N2 C4 C5 C6 91.6(5) no . . . .
N2 C4 C5 C10 -80.7(6) no . . . .
C4 C5 C6 C7 -164.8(4) no . . . .
C4 C5 C6 C11 14.5(7) no . . . .
C4 C5 C10 C9 166.7(4) no . . . .
C4 C5 C10 C14 -11.0(7) no . . . .
C6 C5 C10 C9 -5.3(8) no . . . .
C6 C5 C10 C14 177.0(5) no . . . .
C10 C5 C6 C7 7.2(8) no . . . .
C10 C5 C6 C11 -173.5(5) no . . . .
C5 C6 C7 C8 -3.4(8) no . . . .
C5 C6 C7 C12 173.8(4) no . . . .
C11 C6 C7 C8 177.2(4) no . . . .
C11 C6 C7 C12 -5.6(7) no . . . .
C6 C7 C8 C9 -2.0(8) no . . . .
C6 C7 C8 C15 172.3(5) no . . . .
C12 C7 C8 C9 -179.1(5) no . . . .
C12 C7 C8 C15 -4.8(8) no . . . .
C7 C8 C9 C10 3.9(8) no . . . .
C7 C8 C9 C13 -178.6(5) no . . . .
C7 C8 C15 N4 -98.2(6) no . . . .
C9 C8 C15 N4 76.3(6) no . . . .
C15 C8 C9 C10 -170.4(5) no . . . .
C15 C8 C9 C13 7.0(8) no . . . .
C8 C9 C10 C5 -0.3(8) no . . . .
C8 C9 C10 C14 177.5(5) no . . . .
C13 C9 C10 C5 -177.8(5) no . . . .
C13 C9 C10 C14 0.0(8) no . . . .
N4 C17 C18 N3 -0.2(7) no . . . .
N6 C20 C21 N5 0.0(6) no . . . .
N6 C22 C23 C24 74.5(6) no . . . .
N6 C22 C23 C28 -103.3(5) no . . . .
C22 C23 C24 C25 179.7(4) no . . . .
C22 C23 C24 C29 -2.1(7) no . . . .
C22 C23 C28 C27 -176.8(4) no . . . .
C22 C23 C28 C32 3.9(7) no . . . .
C24 C23 C28 C27 5.3(8) no . . . .
C24 C23 C28 C32 -174.0(4) no . . . .
C28 C23 C24 C25 -2.4(8) no . . . .
C28 C23 C24 C29 175.8(4) no . . . .
C23 C24 C25 C26 -2.5(8) no . . . .
C23 C24 C25 C30 174.8(5) no . . . .
C29 C24 C25 C26 179.3(4) no . . . .
C29 C24 C25 C30 -3.4(7) no . . . .
C24 C25 C26 C27 4.5(8) no . . . .
C24 C25 C26 C33 -173.2(5) no . . . .
C30 C25 C26 C27 -172.7(5) no . . . .
C30 C25 C26 C33 9.6(8) no . . . .
C25 C26 C27 C28 -1.7(7) no . . . .
C25 C26 C27 C31 176.1(5) no . . . .
C25 C26 C33 N8 -98.2(6) no . . . .
C27 C26 C33 N8 84.0(6) no . . . .
C33 C26 C27 C28 176.0(4) no . . . .
C33 C26 C27 C31 -6.1(7) no . . . .
C26 C27 C28 C23 -3.2(7) no . . . .
C26 C27 C28 C32 176.1(4) no . . . .
C31 C27 C28 C23 178.9(5) no . . . .
C31 C27 C28 C32 -1.8(7) no . . . .
N7 C35 C36 N8 -1.1(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cu1 S1 3.1198(16) no . .
Cu1 S1 3.1198(16) no . 7_656
Cu1 C1 2.947(5) no . 7_656
Cu1 C3 3.054(5) no . 7_656
Cu1 C19 2.983(5) no . 7_656
Cu1 C21 3.032(6) no . 7_656
S1 N5 3.597(4) no . .
S1 C1 3.446(6) no . 7_656
S1 C19 3.454(5) no . .
N1 C19 3.358(7) no . .
N1 C21 3.190(7) no . 7_656
N2 C6 3.266(7) no . .
N2 C10 3.158(7) no . .
N2 C14 3.408(8) no . .
N4 C7 3.331(7) no . .
N4 C9 3.140(7) no . .
N4 C13 3.293(8) no . .
N5 C1 3.127(6) no . 7_656
N5 C3 3.436(7) no . .
N6 C24 3.153(7) no . .
N6 C28 3.422(7) no . .
N6 C29 3.190(7) no . .
N7 C39 3.544(7) no . .
N8 C25 3.413(7) no . .
N8 C27 3.281(7) no . .
N8 C31 3.359(7) no . .
N9 C34 3.311(8) no . .
N10 C16 2.932(8) no . .
N10 C34 3.092(8) no . .
N11 C18 3.038(9) no . .
N11 C35 3.242(8) no . .
C1 C5 3.540(8) no . .
C1 C21 3.468(7) no . 7_656
C2 C5 2.958(8) no . .
C2 C6 3.300(8) no . .
C2 C11 3.580(8) no . .
C3 C19 3.392(8) no . .
C3 C37 3.555(8) no . .
C4 C11 2.959(8) no . .
C4 C14 2.915(8) no . .
C5 C8 2.760(8) no . .
C6 C9 2.814(8) no . .
C7 C10 2.822(8) no . .
C7 C16 3.413(8) no . .
C8 C16 2.900(8) no . .
C9 C16 3.529(8) no . .
C11 C12 2.881(8) no . .
C12 C15 2.927(8) no . .
C13 C14 2.904(9) no . .
C13 C15 2.911(8) no . .
C16 C38 3.503(8) no . .
C19 C23 2.857(7) no . .
C19 C24 3.328(7) no . .
C19 C28 3.566(7) no . .
C19 C29 3.496(8) no . .
C22 C29 2.898(7) no . .
C22 C32 2.978(8) no . .
C23 C26 2.779(7) no . .
C24 C27 2.802(8) no . .
C25 C28 2.793(7) no . .
C26 C34 2.892(8) no . .
C27 C34 3.397(8) no . .
C29 C30 2.879(8) no . .
C30 C33 2.940(8) no . .
C31 C32 2.861(8) no . .
C31 C33 2.914(8) no . .
C31 C34 3.517(8) no . .
C34 C37 3.490(8) no . .
S2 C4 3.468(6) no . 4_554
N1 C30 3.565(7) no . 6_645
N5 C30 3.515(6) no . 6_645
N9 C36 3.396(8) no . 4_565
C4 S2 3.468(6) no . 4_555
C7 C7 3.511(8) no . 3_656
C17 C35 3.359(9) no . 2_655
C18 C35 3.576(9) no . 2_655
C20 C35 3.578(8) no . 6_645
C20 C36 3.525(7) no . 6_645
C21 C36 3.456(7) no . 6_645
C23 C27 3.593(7) no . 7_655
C27 C23 3.593(7) no . 7_655
C30 N1 3.565(7) no . 6_655
C30 N5 3.515(6) no . 6_655
C35 C17 3.359(9) no . 2_655
C35 C18 3.576(9) no . 2_655
C35 C20 3.578(8) no . 6_655
C36 N9 3.396(8) no . 4_564
C36 C20 3.525(7) no . 6_655
C36 C21 3.456(7) no . 6_655
Cu1 H1 3.1048 no . .
Cu1 H1 3.1048 no . 7_656
Cu1 H3 3.2845 no . .
Cu1 H3 3.2845 no . 7_656
Cu1 H19 3.1669 no . .
Cu1 H19 3.1669 no . 7_656
Cu1 H21 3.2397 no . .
Cu1 H21 3.2397 no . 7_656
Cu2 H16 3.1097 no . .
Cu2 H18 3.2601 no . .
Cu2 H34 3.1419 no . .
Cu2 H35 3.2735 no . .
S1 H1 2.8220 no . 7_656
S1 H3 3.1864 no . .
S1 H19 2.9216 no . .
S1 H21 3.3106 no . 7_656
S2 H2 2.8043 no . .
S2 H11B 3.2467 no . .
S2 H31A 2.9624 no . .
S2 H32A 3.3342 no . .
N1 H2 3.1558 no . .
N1 H19 3.2303 no . .
N1 H21 3.1057 no . 7_656
N2 H3 3.0932 no . .
N2 H11A 3.4385 no . .
N2 H14C 2.9318 no . .
N3 H17 3.1510 no . .
N4 H12A 3.2142 no . .
N4 H13A 3.4798 no . .
N4 H13C 2.7837 no . .
N4 H18 3.1077 no . .
N5 H1 3.0070 no . 7_656
N5 H3 3.3585 no . .
N5 H20 3.1553 no . .
N6 H21 3.1036 no . .
N6 H29B 2.5609 no . .
N6 H29C 3.4781 no . .
N6 H32B 3.1212 no . .
N7 H36 3.1444 no . .
N8 H30C 2.9828 no . .
N8 H31C 2.6456 no . .
N8 H35 3.0922 no . .
N9 H3 3.4146 no . .
N9 H21 3.1413 no . 7_656
N9 H34 2.9324 no . .
N10 H16 2.4954 no . .
N10 H34 2.9658 no . .
N11 H18 2.6632 no . .
N11 H35 3.0546 no . .
C1 H2 3.1046 no . .
C1 H3 3.0649 no . .
C1 H4A 2.6317 no . .
C1 H4B 3.1304 no . .
C1 H14C 3.0573 no . .
C1 H21 3.5514 no . 7_656
C2 H1 3.0974 no . .
C2 H4A 3.3076 no . .
C2 H4B 2.8656 no . .
C2 H11B 3.2226 no . .
C3 H1 3.0666 no . .
C3 H19 2.9438 no . .
C3 H21 3.4975 no . 7_656
C4 H1 2.7980 no . .
C4 H2 2.8247 no . .
C4 H11A 2.5634 no . .
C4 H11B 3.3296 no . .
C4 H14B 3.5038 no . .
C4 H14C 2.4183 no . .
C5 H2 2.9264 no . .
C5 H11A 2.6291 no . .
C5 H11B 3.0748 no . .
C5 H11C 3.2621 no . .
C5 H14A 3.1596 no . .
C5 H14B 3.1517 no . .
C5 H14C 2.5757 no . .
C6 H2 2.8433 no . .
C6 H4A 3.2681 no . .
C6 H4B 2.5950 no . .
C6 H12A 3.1124 no . .
C6 H12B 3.1487 no . .
C6 H12C 2.5274 no . .
C7 H11A 3.3117 no . .
C7 H11B 2.8841 no . .
C7 H11C 2.6715 no . .
C7 H15A 2.5691 no . .
C7 H15B 3.2341 no . .
C7 H16 2.8728 no . .
C8 H12A 2.7872 no . .
C8 H12B 2.7823 no . .
C8 H12C 3.3212 no . .
C8 H13A 3.1398 no . .
C8 H13B 3.1811 no . .
C8 H13C 2.5767 no . .
C8 H16 2.7140 no . .
C9 H14A 2.7675 no . .
C9 H14B 2.7489 no . .
C9 H14C 3.3078 no . .
C9 H15A 3.3053 no . .
C9 H15B 2.6646 no . .
C9 H16 3.4066 no . .
C10 H4A 2.6357 no . .
C10 H4B 3.2926 no . .
C10 H13A 2.7732 no . .
C10 H13B 2.7570 no . .
C10 H13C 3.3149 no . .
C11 H2 2.9757 no . .
C11 H4B 2.5105 no . .
C11 H12A 3.5314 no . .
C11 H12B 3.5385 no . .
C11 H12C 2.3435 no . .
C12 H11B 2.9928 no . .
C12 H11C 2.6348 no . .
C12 H15A 2.4670 no . .
C12 H16 3.1945 no . .
C13 H14A 2.8496 no . .
C13 H14B 2.8114 no . .
C13 H15B 2.6114 no . .
C14 H1 3.5630 no . .
C14 H4A 2.5591 no . .
C14 H13A 2.8495 no . .
C14 H13B 2.8166 no . .
C14 H29B 3.1077 no . 7_656
C14 H29C 3.5106 no . 7_656
C15 H12A 2.8397 no . .
C15 H12B 2.8907 no . .
C15 H13A 3.4888 no . .
C15 H13C 2.4092 no . .
C15 H16 2.7654 no . .
C15 H17 2.8517 no . .
C16 H12A 3.0923 no . .
C16 H15A 2.9368 no . .
C16 H15B 3.2627 no . .
C16 H17 3.0804 no . .
C16 H18 3.0444 no . .
C17 H13C 3.1796 no . .
C17 H15A 3.0085 no . .
C17 H15B 2.6763 no . .
C17 H16 3.0705 no . .
C18 H16 3.0454 no . .
C19 H1 3.3784 no . 7_656
C19 H3 2.9939 no . .
C19 H20 3.1039 no . .
C19 H21 3.0739 no . .
C19 H22A 3.0405 no . .
C19 H22B 3.1969 no . .
C19 H29B 3.1520 no . .
C19 H29C 3.4511 no . .
C19 H32B 3.4071 no . .
C20 H14B 2.9901 no . 7_656
C20 H19 3.0969 no . .
C20 H22A 2.9139 no . .
C20 H22B 2.6941 no . .
C20 H29B 3.1172 no . .
C21 H1 3.5270 no . 7_656
C21 H14B 3.2705 no . 7_656
C21 H19 3.0769 no . .
C22 H19 2.7684 no . .
C22 H20 2.8376 no . .
C22 H29A 3.5641 no . .
C22 H29B 2.3881 no . .
C22 H29C 3.5434 no . .
C22 H32B 2.5843 no . .
C22 H32C 3.3486 no . .
C23 H19 2.6126 no . .
C23 H29A 3.1610 no . .
C23 H29B 2.5690 no . .
C23 H29C 3.1381 no . .
C23 H32A 3.2747 no . .
C23 H32B 2.6425 no . .
C23 H32C 3.0341 no . .
C24 H19 3.0281 no . .
C24 H22A 3.2924 no . .
C24 H22B 2.6604 no . .
C24 H30A 2.7603 no . .
C24 H30B 2.7604 no . .
C24 H30C 3.3110 no . .
C25 H29A 2.7411 no . .
C25 H29B 3.3033 no . .
C25 H29C 2.7463 no . .
C25 H33A 2.5925 no . .
C25 H33B 3.2415 no . .
C25 H34 3.2540 no . .
C26 H30A 3.1567 no . .
C26 H30B 3.1275 no . .
C26 H30C 2.5630 no . .
C26 H31A 3.2028 no . .
C26 H31B 3.1066 no . .
C26 H31C 2.5747 no . .
C26 H34 2.6388 no . .
C27 H32A 2.5992 no . .
C27 H32B 3.2744 no . .
C27 H32C 2.8996 no . .
C27 H33A 3.2948 no . .
C27 H33B 2.6240 no . .
C27 H34 2.9647 no . .
C28 H19 3.0722 no . .
C28 H22A 2.5801 no . .
C28 H22B 3.2181 no . .
C28 H31A 2.6962 no . .
C28 H31B 2.8312 no . .
C28 H31C 3.3022 no . .
C29 H14C 3.1370 no . 7_656
C29 H19 3.5207 no . .
C29 H22B 2.6683 no . .
C29 H30A 2.7820 no . .
C29 H30B 2.8275 no . .
C30 H29A 2.8177 no . .
C30 H29C 2.7831 no . .
C30 H33A 2.5355 no . .
C31 H32A 2.5125 no . .
C31 H32C 3.0866 no . .
C31 H33B 2.6036 no . .
C31 H34 3.3086 no . .
C32 H19 3.5983 no . .
C32 H22A 2.5196 no . .
C32 H31A 2.6385 no . .
C32 H31B 2.9403 no . .
C33 H30A 3.5732 no . .
C33 H30C 2.4352 no . .
C33 H31B 3.4388 no . .
C33 H31C 2.4187 no . .
C33 H34 2.7974 no . .
C33 H36 2.8212 no . .
C34 H30C 3.5446 no . .
C34 H31C 2.9843 no . .
C34 H33A 3.1470 no . .
C34 H33B 3.1287 no . .
C34 H35 3.0879 no . .
C34 H36 3.1171 no . .
C35 H34 3.0931 no . .
C36 H31C 3.4969 no . .
C36 H33A 2.7764 no . .
C36 H33B 2.7824 no . .
C36 H34 3.1133 no . .
C37 H3 3.0266 no . .
C37 H21 2.9203 no . 7_656
C37 H34 2.9091 no . .
C38 H2 3.1587 no . .
C38 H3 3.5727 no . .
C38 H16 2.8048 no . .
C38 H31A 3.2429 no . .
C38 H34 3.3459 no . .
C39 H18 3.2260 no . .
C39 H35 3.5710 no . .
H1 H4A 2.5491 no . .
H1 H4B 3.4109 no . .
H1 H14B 3.5676 no . .
H1 H14C 2.8024 no . .
H1 H19 3.5952 no . 7_656
H1 H29C 2.9272 no . 7_656
H2 H3 2.4977 no . .
H2 H4B 2.9881 no . .
H2 H11A 3.2145 no . .
H2 H11B 2.4647 no . .
H2 H16 3.5659 no . .
H3 H19 2.3336 no . .
H4A H11A 3.3051 no . .
H4A H14A 3.1499 no . .
H4A H14B 3.2380 no . .
H4A H14C 1.8278 no . .
H4A H29C 3.5359 no . 7_656
H4B H11A 1.8543 no . .
H4B H11B 2.9090 no . .
H4B H11C 3.3320 no . .
H4B H14C 3.3082 no . .
H11A H12C 3.2982 no . .
H11B H12A 3.4081 no . .
H11B H12C 2.3614 no . .
H11C H12A 3.4195 no . .
H11C H12B 3.0894 no . .
H11C H12C 1.9542 no . .
H12A H15A 2.3552 no . .
H12A H16 2.6048 no . .
H12B H15A 2.2113 no . .
H12B H15B 3.5472 no . .
H12C H15A 3.4408 no . .
H13A H14A 2.9515 no . .
H13A H14B 2.4281 no . .
H13A H15B 3.3056 no . .
H13A H20 3.5837 no . 7_656
H13B H14A 2.4333 no . .
H13B H14B 2.8680 no . .
H13B H15B 3.1860 no . .
H13C H15A 3.3324 no . .
H13C H15B 1.8904 no . .
H13C H17 3.2008 no . .
H14A H29A 3.5925 no . 7_656
H14A H29B 3.1197 no . 7_656
H14B H20 2.8915 no . 7_656
H14B H21 3.3931 no . 7_656
H14B H29B 2.8906 no . 7_656
H14C H29A 3.3648 no . 7_656
H14C H29B 2.7927 no . 7_656
H14C H29C 2.7711 no . 7_656
H15A H16 3.0989 no . .
H15A H17 3.2657 no . .
H15B H17 2.6718 no . .
H17 H18 2.4820 no . .
H19 H22A 3.2852 no . .
H19 H22B 3.5605 no . .
H19 H29B 3.4289 no . .
H19 H29C 3.4305 no . .
H19 H32B 3.2255 no . .
H20 H21 2.4822 no . .
H20 H22A 3.0962 no . .
H20 H22B 2.7303 no . .
H20 H29B 3.3935 no . .
H22A H29B 3.3494 no . .
H22A H32A 3.4314 no . .
H22A H32B 2.0035 no . .
H22A H32C 2.7288 no . .
H22B H29A 3.1327 no . .
H22B H29B 2.0055 no . .
H22B H29C 3.4518 no . .
H22B H32B 3.4663 no . .
H29A H30A 2.3905 no . .
H29A H30B 2.9349 no . .
H29C H30A 2.8249 no . .
H29C H30B 2.4011 no . .
H30A H33A 3.0135 no . .
H30B H33A 3.3093 no . .
H30C H33A 1.8512 no . .
H30C H33B 3.3188 no . .
H31A H32A 1.9885 no . .
H31A H32B 3.4679 no . .
H31A H32C 3.0150 no . .
H31A H33B 3.4765 no . .
H31A H34 3.3364 no . .
H31B H32A 2.7021 no . .
H31B H32C 2.8410 no . .
H31B H33B 2.9061 no . .
H31C H32A 3.4261 no . .
H31C H33A 3.3762 no . .
H31C H33B 2.0200 no . .
H31C H34 3.0387 no . .
H33A H34 3.4781 no . .
H33A H36 2.8637 no . .
H33B H34 3.4511 no . .
H33B H36 2.8752 no . .
H35 H36 2.4815 no . .
S1 H22A 3.3773 no . 6_655
S1 H32B 3.2734 no . 6_655
S1 H32C 3.4752 no . 6_655
S1 H33A 3.0233 no . 4_565
S2 H4A 2.8391 no . 4_554
S2 H4B 3.4562 no . 4_554
S2 H12A 3.4992 no . 2_655
S2 H12B 3.0562 no . 2_655
S2 H14C 3.4555 no . 4_554
S2 H15A 3.2183 no . 2_655
S3a H11A 3.3556 no . 1_565
S3a H11C 3.5823 no . 1_565
S3a H13B 3.5545 no . 4_564
S3a H13C 3.3661 no . 3_666
S3a H14A 3.3450 no . 4_564
S3a H14B 3.5270 no . 4_564
S3a H15B 3.0601 no . 3_666
S3a H20 3.4981 no . 6_655
S3a H22B 2.9000 no . 6_655
S3a H29B 3.3885 no . 6_655
S3a H31B 3.5562 no . 4_565
S3a H31C 3.1180 no . 4_565
S3a H33B 3.4823 no . 4_565
S3b H11A 3.3089 no . 1_565
S3b H11C 3.4887 no . 1_565
S3b H13B 3.5740 no . 4_564
S3b H13C 3.1590 no . 3_666
S3b H14A 3.4606 no . 4_564
S3b H15B 2.8358 no . 3_666
S3b H17 3.3994 no . 3_666
S3b H22B 3.1055 no . 6_655
S3b H29B 3.5947 no . 6_655
S3b H31C 3.1054 no . 4_565
S3b H33B 3.5498 no . 4_565
N1 H30A 2.8914 no . 6_645
N1 H30C 3.4586 no . 6_645
N2 H29A 3.5508 no . 6_645
N2 H30A 2.9325 no . 6_645
N2 H32A 3.5687 no . 4_555
N2 H32C 3.4708 no . 4_555
N5 H30B 3.5331 no . 6_645
N5 H30C 2.8745 no . 6_645
N6 H30B 3.2905 no . 6_645
N6 H30C 3.3852 no . 6_645
N7 H17 3.3809 no . 2_655
N7 H20 2.9910 no . 6_655
N8 H20 3.3356 no . 6_655
N8 H21 3.3777 no . 6_655
N9 H33A 3.5801 no . 4_565
N9 H36 2.4967 no . 4_565
N11 H20 3.5669 no . 6_655
N11 H36 3.4329 no . 4_565
C1 H30A 2.8514 no . 6_645
C1 H32C 3.2354 no . 4_555
C2 H29A 3.4659 no . 6_645
C2 H30A 3.0176 no . 6_645
C3 H30A 2.9703 no . 6_645
C4 H31A 3.2330 no . 4_555
C4 H31B 3.5714 no . 4_555
C4 H32A 3.0107 no . 4_555
C4 H32C 3.5566 no . 4_555
C5 H12B 2.9704 no . 3_656
C6 H12B 3.0434 no . 3_656
C7 H12B 3.3186 no . 3_656
C8 H11C 3.0138 no . 3_656
C8 H12B 3.4440 no . 3_656
C9 H11C 3.3241 no . 3_656
C9 H12B 3.3028 no . 3_656
C9 H12C 3.5610 no . 3_656
C10 H12B 3.0701 no . 3_656
C11 H14A 3.3327 no . 4_554
C11 H15A 3.4665 no . 3_656
C11 H15B 3.1557 no . 3_656
C12 H12A 3.1421 no . 2_655
C12 H12C 3.3038 no . 2_655
C13 H11C 3.5319 no . 3_656
C14 H11B 3.5421 no . 4_555
C15 H11A 3.4744 no . 3_656
C15 H11C 3.0351 no . 3_656
C17 H18 3.5492 no . 3_666
C17 H35 3.2062 no . 2_655
C18 H35 3.1030 no . 2_655
C19 H30B 3.2675 no . 6_645
C19 H30C 3.2321 no . 6_645
C20 H30B 3.5869 no . 6_645
C20 H30C 3.1399 no . 6_645
C21 H30C 2.7929 no . 6_645
C21 H33A 3.3499 no . 6_645
C21 H36 3.4732 no . 6_645
C22 H31B 3.4664 no . 7_655
C22 H33B 2.8374 no . 7_655
C23 H31B 3.1813 no . 7_655
C23 H33B 3.4008 no . 7_655
C24 H31B 2.8729 no . 7_655
C24 H32C 3.5453 no . 7_655
C25 H31B 3.5151 no . 7_655
C25 H32C 2.9610 no . 7_655
C26 H32C 3.2177 no . 7_655
C29 H31B 2.9176 no . 7_655
C30 H32C 3.1287 no . 7_655
C31 H4B 3.0401 no . 4_554
C31 H11A 3.5511 no . 4_554
C31 H22B 3.3393 no . 7_655
C31 H29A 3.4511 no . 7_655
C32 H1 3.3014 no . 4_554
C32 H4A 3.2526 no . 4_554
C32 H4B 3.5167 no . 4_554
C33 H22A 3.1359 no . 7_655
C33 H22B 3.3538 no . 7_655
C33 H32C 3.4503 no . 7_655
C34 H20 3.2756 no . 6_655
C35 H13A 3.5248 no . 4_564
C35 H17 2.8230 no . 2_655
C35 H18 3.2591 no . 2_655
C35 H20 2.8501 no . 6_655
C36 H17 3.1428 no . 2_655
C36 H20 3.1076 no . 6_655
C36 H21 2.9486 no . 6_655
C37 H22A 3.5363 no . 6_655
C37 H33A 3.0738 no . 4_565
C37 H36 3.0257 no . 4_565
C38 H15A 3.1812 no . 2_655
C39 H13C 3.5624 no . 3_666
C39 H17 3.4627 no . 3_666
C39 H20 3.3160 no . 6_655
C39 H36 3.4790 no . 4_565
H1 C32 3.3014 no . 4_555
H1 H30A 3.2905 no . 6_645
H1 H32A 3.1959 no . 4_555
H1 H32B 3.2397 no . 4_555
H1 H32C 2.9207 no . 4_555
H2 H29A 3.4013 no . 6_645
H2 H30A 3.5507 no . 6_645
H3 H30A 3.4774 no . 6_645
H4A S2 2.8391 no . 4_555
H4A C32 3.2526 no . 4_555
H4A H31A 3.0440 no . 4_555
H4A H32A 2.4583 no . 4_555
H4A H32C 3.3041 no . 4_555
H4B S2 3.4562 no . 4_555
H4B C31 3.0401 no . 4_555
H4B C32 3.5167 no . 4_555
H4B H29A 3.0526 no . 6_645
H4B H31A 2.5296 no . 4_555
H4B H31B 2.6887 no . 4_555
H4B H31C 3.5862 no . 4_555
H4B H32A 2.8128 no . 4_555
H4B H32C 3.3442 no . 4_555
H11A S3a 3.3556 no . 1_545
H11A S3b 3.3089 no . 1_545
H11A C15 3.4744 no . 3_656
H11A C31 3.5511 no . 4_555
H11A H14A 3.5307 no . 4_554
H11A H15A 3.1912 no . 3_656
H11A H15B 2.9578 no . 3_656
H11A H29A 3.1368 no . 6_645
H11A H31A 3.3162 no . 4_555
H11A H31B 3.1420 no . 4_555
H11B C14 3.5421 no . 4_554
H11B H14A 2.6930 no . 4_554
H11B H14C 3.5801 no . 4_554
H11B H29A 3.3116 no . 6_645
H11C S3a 3.5823 no . 1_545
H11C S3b 3.4887 no . 1_545
H11C C8 3.0138 no . 3_656
H11C C9 3.3241 no . 3_656
H11C C13 3.5319 no . 3_656
H11C C15 3.0351 no . 3_656
H11C H13B 3.4387 no . 3_656
H11C H13C 3.2521 no . 3_656
H11C H14A 3.2902 no . 4_554
H11C H15A 3.1379 no . 3_656
H11C H15B 2.5305 no . 3_656
H12A S2 3.4992 no . 2_655
H12A C12 3.1421 no . 2_655
H12A H12A 2.4471 no . 2_655
H12A H12B 3.5493 no . 2_655
H12A H12C 3.0451 no . 2_655
H12B S2 3.0562 no . 2_655
H12B C5 2.9704 no . 3_656
H12B C6 3.0434 no . 3_656
H12B C7 3.3186 no . 3_656
H12B C8 3.4440 no . 3_656
H12B C9 3.3028 no . 3_656
H12B C10 3.0701 no . 3_656
H12B H12A 3.5493 no . 2_655
H12B H12C 3.5142 no . 2_655
H12C C9 3.5610 no . 3_656
H12C C12 3.3038 no . 2_655
H12C H12A 3.0451 no . 2_655
H12C H12B 3.5142 no . 2_655
H12C H12C 2.8480 no . 2_655
H13A C35 3.5248 no . 4_565
H13A H35 2.7777 no . 4_565
H13B S3a 3.5545 no . 4_565
H13B S3b 3.5740 no . 4_565
H13B H11C 3.4387 no . 3_656
H13B H13B 2.8519 no . 2_656
H13B H13C 3.5454 no . 2_656
H13C S3a 3.3661 no . 3_666
H13C S3b 3.1590 no . 3_666
H13C C39 3.5624 no . 3_666
H13C H11C 3.2521 no . 3_656
H13C H13B 3.5454 no . 2_656
H14A S3a 3.3450 no . 4_565
H14A S3b 3.4606 no . 4_565
H14A C11 3.3327 no . 4_555
H14A H11A 3.5307 no . 4_555
H14A H11B 2.6930 no . 4_555
H14A H11C 3.2902 no . 4_555
H14B S3a 3.5270 no . 4_565
H14C S2 3.4555 no . 4_555
H14C H11B 3.5801 no . 4_555
H15A S2 3.2183 no . 2_655
H15A C11 3.4665 no . 3_656
H15A C38 3.1812 no . 2_655
H15A H11A 3.1912 no . 3_656
H15A H11C 3.1379 no . 3_656
H15B S3a 3.0601 no . 3_666
H15B S3b 2.8358 no . 3_666
H15B C11 3.1557 no . 3_656
H15B H11A 2.9578 no . 3_656
H15B H11C 2.5305 no . 3_656
H17 S3b 3.3994 no . 3_666
H17 N7 3.3809 no . 2_655
H17 C35 2.8230 no . 2_655
H17 C36 3.1428 no . 2_655
H17 C39 3.4627 no . 3_666
H17 H18 3.1874 no . 3_666
H17 H35 2.8144 no . 2_655
H17 H36 3.3722 no . 2_655
H18 C17 3.5492 no . 3_666
H18 C35 3.2591 no . 2_655
H18 H17 3.1874 no . 3_666
H18 H35 2.5818 no . 2_655
H19 H30B 3.5475 no . 6_645
H20 S3a 3.4981 no . 6_645
H20 N7 2.9910 no . 6_645
H20 N8 3.3356 no . 6_645
H20 N11 3.5669 no . 6_645
H20 C34 3.2756 no . 6_645
H20 C35 2.8501 no . 6_645
H20 C36 3.1076 no . 6_645
H20 C39 3.3160 no . 6_645
H20 H35 3.1380 no . 6_645
H20 H36 3.5708 no . 6_645
H21 N8 3.3777 no . 6_645
H21 C36 2.9486 no . 6_645
H21 H30C 3.0729 no . 6_645
H21 H33A 3.0742 no . 6_645
H21 H36 2.7502 no . 6_645
H22A S1 3.3773 no . 6_645
H22A C33 3.1359 no . 7_655
H22A C37 3.5363 no . 6_645
H22A H30B 3.4568 no . 6_645
H22A H33A 2.9990 no . 7_655
H22A H33B 2.4903 no . 7_655
H22B S3a 2.9000 no . 6_645
H22B S3b 3.1055 no . 6_645
H22B C31 3.3393 no . 7_655
H22B C33 3.3538 no . 7_655
H22B H31B 2.8441 no . 7_655
H22B H31C 3.1040 no . 7_655
H22B H33B 2.4274 no . 7_655
H29A N2 3.5508 no . 6_655
H29A C2 3.4659 no . 6_655
H29A C31 3.4511 no . 7_655
H29A H2 3.4013 no . 6_655
H29A H4B 3.0526 no . 6_655
H29A H11A 3.1368 no . 6_655
H29A H11B 3.3116 no . 6_655
H29A H31B 2.4760 no . 7_655
H29B S3a 3.3885 no . 6_645
H29B S3b 3.5947 no . 6_645
H29B H31B 3.0056 no . 7_655
H29C H32B 3.4383 no . 6_655
H30A N1 2.8914 no . 6_655
H30A N2 2.9325 no . 6_655
H30A C1 2.8514 no . 6_655
H30A C2 3.0176 no . 6_655
H30A C3 2.9703 no . 6_655
H30A H1 3.2905 no . 6_655
H30A H2 3.5507 no . 6_655
H30A H3 3.4774 no . 6_655
H30A H32C 2.7095 no . 7_655
H30B N5 3.5331 no . 6_655
H30B N6 3.2905 no . 6_655
H30B C19 3.2675 no . 6_655
H30B C20 3.5869 no . 6_655
H30B H19 3.5475 no . 6_655
H30B H22A 3.4568 no . 6_655
H30B H32B 2.8164 no . 6_655
H30C N1 3.4586 no . 6_655
H30C N5 2.8745 no . 6_655
H30C N6 3.3852 no . 6_655
H30C C19 3.2321 no . 6_655
H30C C20 3.1399 no . 6_655
H30C C21 2.7929 no . 6_655
H30C H21 3.0729 no . 6_655
H30C H32C 3.2378 no . 7_655
H31A C4 3.2330 no . 4_554
H31A H4A 3.0440 no . 4_554
H31A H4B 2.5296 no . 4_554
H31A H11A 3.3162 no . 4_554
H31B S3a 3.5562 no . 4_564
H31B C4 3.5714 no . 4_554
H31B C22 3.4664 no . 7_655
H31B C23 3.1813 no . 7_655
H31B C24 2.8729 no . 7_655
H31B C25 3.5151 no . 7_655
H31B C29 2.9176 no . 7_655
H31B H4B 2.6887 no . 4_554
H31B H11A 3.1420 no . 4_554
H31B H22B 2.8441 no . 7_655
H31B H29A 2.4760 no . 7_655
H31B H29B 3.0056 no . 7_655
H31C S3a 3.1180 no . 4_564
H31C S3b 3.1054 no . 4_564
H31C H4B 3.5862 no . 4_554
H31C H22B 3.1040 no . 7_655
H32A N2 3.5687 no . 4_554
H32A C4 3.0107 no . 4_554
H32A H1 3.1959 no . 4_554
H32A H4A 2.4583 no . 4_554
H32A H4B 2.8128 no . 4_554
H32B S1 3.2734 no . 6_645
H32B H1 3.2397 no . 4_554
H32B H29C 3.4383 no . 6_645
H32B H30B 2.8164 no . 6_645
H32C S1 3.4752 no . 6_645
H32C N2 3.4708 no . 4_554
H32C C1 3.2354 no . 4_554
H32C C4 3.5566 no . 4_554
H32C C24 3.5453 no . 7_655
H32C C25 2.9610 no . 7_655
H32C C26 3.2177 no . 7_655
H32C C30 3.1287 no . 7_655
H32C C33 3.4503 no . 7_655
H32C H1 2.9207 no . 4_554
H32C H4A 3.3041 no . 4_554
H32C H4B 3.3442 no . 4_554
H32C H30A 2.7095 no . 7_655
H32C H30C 3.2378 no . 7_655
H32C H33A 2.9801 no . 7_655
H32C H33B 3.5672 no . 7_655
H33A S1 3.0233 no . 4_564
H33A N9 3.5801 no . 4_564
H33A C21 3.3499 no . 6_655
H33A C37 3.0738 no . 4_564
H33A H21 3.0742 no . 6_655
H33A H22A 2.9990 no . 7_655
H33A H32C 2.9801 no . 7_655
H33B S3a 3.4823 no . 4_564
H33B S3b 3.5498 no . 4_564
H33B C22 2.8374 no . 7_655
H33B C23 3.4008 no . 7_655
H33B H22A 2.4903 no . 7_655
H33B H22B 2.4274 no . 7_655
H33B H32C 3.5672 no . 7_655
H35 C17 3.2062 no . 2_655
H35 C18 3.1030 no . 2_655
H35 H13A 2.7777 no . 4_564
H35 H17 2.8144 no . 2_655
H35 H18 2.5818 no . 2_655
H35 H20 3.1380 no . 6_655
H36 N9 2.4967 no . 4_564
H36 N11 3.4329 no . 4_564
H36 C21 3.4732 no . 6_655
H36 C37 3.0257 no . 4_564
H36 C39 3.4790 no . 4_564
H36 H17 3.3722 no . 2_655
H36 H20 3.5708 no . 6_655
H36 H21 2.7502 no . 6_655

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 990126'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-2

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C24 H32 Cu N6 O2 S2'
_chemical_formula_moiety         'C24 H32 Cu N6 O2 S2'
_chemical_formula_weight         564.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.933(7)
_cell_length_b                   9.721(8)
_cell_length_c                   9.751(9)
_cell_angle_alpha                98.566(8)
_cell_angle_beta                 102.233(14)
_cell_angle_gamma                93.892(14)
_cell_volume                     813.9(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1771
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            lightGreen
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             295.00
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.952

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            5176
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2765
_reflns_number_gt                1687
_reflns_threshold_expression     F²>2.0?(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.1636
_refine_ls_number_restraints     174
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2764
_refine_ls_number_parameters     235
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[?²(Fo²)+(0.0136P)²+1.9913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.4782(11) 0.5064(16) 0.5003(17) 0.0583(15) Uani 0.5000 2 d . . .
S2 S 0.3641(3) 0.10449(18) 0.13663(17) 0.0899(6) Uani 1.0 2 d . . .
O1 O 0.2286(9) 0.5548(10) 0.4652(10) 0.092(3) Uani 0.5000 2 d . . .
O2A O 0.0129(16) 0.459(2) 0.2220(16) 0.105(4) Uani 0.2500 2 d . . .
O3B O 0.0154(15) 0.3415(19) 0.3091(16) 0.095(4) Uani 0.2500 2 d . . .
N1 N 0.4614(5) 0.3755(5) 0.6374(5) 0.0618(12) Uani 1.0 2 d . . .
N2 N 0.3617(5) 0.2024(5) 0.7216(5) 0.0617(12) Uani 1.0 2 d . . .
N3 N 0.4335(6) 0.3437(5) 0.3447(5) 0.0754(14) Uani 1.0 2 d . . .
C1 C 0.3603(6) 0.2638(6) 0.6086(6) 0.0640(15) Uani 1.0 2 d . . .
C2 C 0.4708(7) 0.2805(7) 0.8318(6) 0.0799(19) Uani 1.0 2 d . . .
C3 C 0.5292(7) 0.3846(7) 0.7774(6) 0.0813(19) Uani 1.0 2 d . . .
C4 C 0.2722(7) 0.0717(6) 0.7299(6) 0.0690(16) Uani 1.0 2 d . . .
C5 C 0.1301(6) 0.0342(5) 0.6096(6) 0.0543(13) Uani 1.0 2 d . . .
C6 C 0.1407(6) -0.0454(6) 0.4818(6) 0.0571(13) Uani 1.0 2 d . . .
C7 C 0.2941(7) -0.0963(7) 0.4619(8) 0.088(2) Uani 1.0 2 d . . .
C8 C 0.0092(6) -0.0820(6) 0.3723(6) 0.0583(13) Uani 1.0 2 d . . .
C9 C 0.0212(9) -0.1751(8) 0.2363(7) 0.099(3) Uani 1.0 2 d . . .
C10 C 0.4047(7) 0.2450(6) 0.2567(6) 0.0625(14) Uani 1.0 2 d . . .
C11A C 0.022(3) 0.330(3) 0.135(3) 0.095(4) Uani 0.2500 2 d . . .
C12A C -0.131(3) 0.239(3) 0.116(3) 0.101(5) Uani 0.2500 2 d . . .
C13A C -0.224(3) 0.322(3) 0.209(3) 0.096(4) Uani 0.2500 2 d . . .
C14A C -0.115(3) 0.453(3) 0.287(3) 0.092(4) Uani 0.2500 2 d . . .
C15B C -0.011(3) 0.261(3) 0.1703(18) 0.097(5) Uani 0.2500 2 d . . .
C16B C -0.144(3) 0.316(4) 0.0705(19) 0.098(5) Uani 0.2500 2 d . . .
C17B C -0.218(3) 0.409(4) 0.1737(19) 0.093(5) Uani 0.2500 2 d . . .
C18B C -0.131(2) 0.384(4) 0.3206(19) 0.093(5) Uani 0.2500 2 d . . .
H1 H 0.2958 0.2319 0.5196 0.0767 Uiso 1.0 2 calc R . .
H2 H 0.4981 0.2642 0.9250 0.0958 Uiso 1.0 2 calc R . .
H3 H 0.6059 0.4539 0.8284 0.0975 Uiso 1.0 2 calc R . .
H4A H 0.2412 0.0818 0.8201 0.0828 Uiso 1.0 2 calc R . .
H4B H 0.3373 -0.0041 0.7271 0.0828 Uiso 1.0 2 calc R . .
H7A H 0.3135 -0.0752 0.3737 0.1061 Uiso 1.0 2 calc R . .
H7B H 0.2897 -0.1955 0.4601 0.1061 Uiso 1.0 2 calc R . .
H7C H 0.3755 -0.0502 0.5393 0.1061 Uiso 1.0 2 calc R . .
H9A H 0.1162 -0.2172 0.2522 0.1188 Uiso 1.0 2 calc R . .
H9B H 0.0188 -0.1200 0.1621 0.1188 Uiso 1.0 2 calc R . .
H9C H -0.0637 -0.2470 0.2086 0.1188 Uiso 1.0 2 calc R . .
H11A H 0.1074 0.2837 0.1808 0.1139 Uiso 0.2500 2 calc R . .
H11B H 0.0392 0.3465 0.0437 0.1139 Uiso 0.2500 2 calc R . .
H12A H -0.1859 0.2222 0.0166 0.1207 Uiso 0.2500 2 calc R . .
H12B H -0.1130 0.1498 0.1458 0.1207 Uiso 0.2500 2 calc R . .
H13A H -0.2534 0.2678 0.2764 0.1147 Uiso 0.2500 2 calc R . .
H13B H -0.3165 0.3486 0.1508 0.1147 Uiso 0.2500 2 calc R . .
H14A H -0.1678 0.5367 0.2794 0.1107 Uiso 0.2500 2 calc R . .
H14B H -0.0807 0.4473 0.3870 0.1107 Uiso 0.2500 2 calc R . .
H15A H -0.0374 0.1637 0.1741 0.1159 Uiso 0.2500 2 calc R . .
H15B H 0.0817 0.2685 0.1341 0.1159 Uiso 0.2500 2 calc R . .
H16A H -0.1048 0.3690 0.0067 0.1175 Uiso 0.2500 2 calc R . .
H16B H -0.2168 0.2389 0.0147 0.1175 Uiso 0.2500 2 calc R . .
H17A H -0.3273 0.3812 0.1576 0.1115 Uiso 0.2500 2 calc R . .
H17B H -0.2023 0.5066 0.1642 0.1115 Uiso 0.2500 2 calc R . .
H18A H -0.1192 0.4686 0.3898 0.1111 Uiso 0.2500 2 calc R . .
H18B H -0.1895 0.3112 0.3520 0.1111 Uiso 0.2500 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.000(18) yes . .
Cu1 N1 2.023(18) yes . 2_666
Cu1 N3 1.976(15) yes . .
Cu1 N3 1.927(14) yes . 2_666
S2 C10 1.626(6) yes . .
O2A C11A 1.42(3) yes . .
O2A C14A 1.42(3) yes . .
O3B C15B 1.42(3) yes . .
O3B C18B 1.42(3) yes . .
N1 C1 1.319(7) yes . .
N1 C3 1.358(7) yes . .
N2 C1 1.327(8) yes . .
N2 C2 1.376(7) yes . .
N2 C4 1.477(8) yes . .
N3 C10 1.162(7) yes . .
C2 C3 1.336(10) yes . .
C4 C5 1.516(7) yes . .
C5 C6 1.391(8) yes . .
C5 C8 1.393(8) yes . 2_556
C6 C7 1.528(9) yes . .
C6 C8 1.395(7) yes . .
C8 C9 1.519(9) yes . .
C11A C12A 1.54(3) yes . .
C12A C13A 1.54(4) yes . .
C13A C14A 1.54(3) yes . .
C15B C16B 1.54(4) yes . .
C16B C17B 1.54(4) yes . .
C17B C18B 1.54(3) yes . .
C1 H1 0.930 no . .
C2 H2 0.930 no . .
C3 H3 0.930 no . .
C4 H4A 0.970 no . .
C4 H4B 0.970 no . .
C7 H7A 0.960 no . .
C7 H7B 0.960 no . .
C7 H7C 0.960 no . .
C9 H9A 0.960 no . .
C9 H9B 0.960 no . .
C9 H9C 0.960 no . .
C11A H11A 0.970 no . .
C11A H11B 0.970 no . .
C12A H12A 0.970 no . .
C12A H12B 0.970 no . .
C13A H13A 0.970 no . .
C13A H13B 0.970 no . .
C14A H14A 0.970 no . .
C14A H14B 0.970 no . .
C15B H15A 0.970 no . .
C15B H15B 0.970 no . .
C16B H16A 0.970 no . .
C16B H16B 0.970 no . .
C17B H17A 0.970 no . .
C17B H17B 0.970 no . .
C18B H18A 0.970 no . .
C18B H18B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Cu1 N1 168.1(7) yes . . 2_666
N1 Cu1 N3 88.7(7) yes . . .
N1 Cu1 N3 90.7(7) yes . . 2_666
N1 Cu1 N3 88.6(7) yes 2_666 . .
N1 Cu1 N3 89.4(7) yes 2_666 . 2_666
N3 Cu1 N3 167.8(7) yes . . 2_666
C11A O2A C14A 112.3(18) yes . . .
C15B O3B C18B 104.3(15) yes . . .
Cu1 N1 Cu1 11.9(5) yes . . 2_666
Cu1 N1 C1 123.6(5) yes . . .
Cu1 N1 C3 131.2(5) yes . . .
Cu1 N1 C1 127.9(5) yes 2_666 . .
Cu1 N1 C3 127.0(5) yes 2_666 . .
C1 N1 C3 104.7(5) yes . . .
C1 N2 C2 106.6(5) yes . . .
C1 N2 C4 128.1(4) yes . . .
C2 N2 C4 125.2(5) yes . . .
Cu1 N3 Cu1 12.2(5) yes . . 2_666
Cu1 N3 C10 177.3(7) yes . . .
Cu1 N3 C10 168.3(6) yes 2_666 . .
N1 C1 N2 112.0(5) yes . . .
N2 C2 C3 105.8(5) yes . . .
N1 C3 C2 110.8(5) yes . . .
N2 C4 C5 112.5(5) yes . . .
C4 C5 C6 119.7(5) yes . . .
C4 C5 C8 119.6(5) yes . . 2_556
C6 C5 C8 120.7(5) yes . . 2_556
C5 C6 C7 120.6(5) yes . . .
C5 C6 C8 119.6(5) yes . . .
C7 C6 C8 119.8(5) yes . . .
C5 C8 C6 119.7(5) yes 2_556 . .
C5 C8 C9 121.5(5) yes 2_556 . .
C6 C8 C9 118.8(6) yes . . .
S2 C10 N3 178.6(6) yes . . .
O2A C11A C12A 107.4(19) yes . . .
C11A C12A C13A 105.8(18) yes . . .
C12A C13A C14A 105.0(18) yes . . .
O2A C14A C13A 107.5(19) yes . . .
O3B C15B C16B 110(2) yes . . .
C15B C16B C17B 103.4(15) yes . . .
C16B C17B C18B 103(2) yes . . .
O3B C18B C17B 108.7(17) yes . . .
N1 C1 H1 124.002 no . . .
N2 C1 H1 124.007 no . . .
N2 C2 H2 127.096 no . . .
C3 C2 H2 127.101 no . . .
N1 C3 H3 124.579 no . . .
C2 C3 H3 124.574 no . . .
N2 C4 H4A 109.094 no . . .
N2 C4 H4B 109.087 no . . .
C5 C4 H4A 109.094 no . . .
C5 C4 H4B 109.090 no . . .
H4A C4 H4B 107.840 no . . .
C6 C7 H7A 109.466 no . . .
C6 C7 H7B 109.472 no . . .
C6 C7 H7C 109.471 no . . .
H7A C7 H7B 109.471 no . . .
H7A C7 H7C 109.474 no . . .
H7B C7 H7C 109.474 no . . .
C8 C9 H9A 109.474 no . . .
C8 C9 H9B 109.470 no . . .
C8 C9 H9C 109.476 no . . .
H9A C9 H9B 109.460 no . . .
H9A C9 H9C 109.477 no . . .
H9B C9 H9C 109.471 no . . .
O2A C11A H11A 110.243 no . . .
O2A C11A H11B 110.239 no . . .
C12A C11A H11A 110.249 no . . .
C12A C11A H11B 110.243 no . . .
H11A C11A H11B 108.513 no . . .
C11A C12A H12A 110.574 no . . .
C11A C12A H12B 110.573 no . . .
C13A C12A H12A 110.572 no . . .
C13A C12A H12B 110.572 no . . .
H12A C12A H12B 108.716 no . . .
C12A C13A H13A 110.752 no . . .
C12A C13A H13B 110.748 no . . .
C14A C13A H13A 110.751 no . . .
C14A C13A H13B 110.749 no . . .
H13A C13A H13B 108.830 no . . .
O2A C14A H14A 110.206 no . . .
O2A C14A H14B 110.210 no . . .
C13A C14A H14A 110.203 no . . .
C13A C14A H14B 110.204 no . . .
H14A C14A H14B 108.482 no . . .
O3B C15B H15A 109.736 no . . .
O3B C15B H15B 109.735 no . . .
C16B C15B H15A 109.733 no . . .
C16B C15B H15B 109.736 no . . .
H15A C15B H15B 108.214 no . . .
C15B C16B H16A 111.086 no . . .
C15B C16B H16B 111.083 no . . .
C17B C16B H16A 111.086 no . . .
C17B C16B H16B 111.079 no . . .
H16A C16B H16B 109.051 no . . .
C16B C17B H17A 111.208 no . . .
C16B C17B H17B 111.200 no . . .
C18B C17B H17A 111.213 no . . .
C18B C17B H17B 111.205 no . . .
H17A C17B H17B 109.123 no . . .
O3B C18B H18A 109.957 no . . .
O3B C18B H18B 109.954 no . . .
C17B C18B H18A 109.967 no . . .
C17B C18B H18B 109.960 no . . .
H18A C18B H18B 108.336 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N3 Cu1 N1 C1 -37.5(6) no . . . .
N3 Cu1 N1 C3 151.4(5) no . . . .
N3 Cu1 N1 C1 154.6(4) no 2_666 . . .
N3 Cu1 N1 C3 -16.4(8) no 2_666 . . .
N3 Cu1 N1 C1 -150.5(5) no . . 2_666 2_666
N3 Cu1 N1 C3 37.7(7) no . . 2_666 2_666
N3 Cu1 N1 C1 17.4(7) no 2_666 . 2_666 2_666
N3 Cu1 N1 C3 -154.3(4) no 2_666 . 2_666 2_666
C11A O2A C14A C13A -15(3) no . . . .
C14A O2A C11A C12A 13(3) no . . . .
C15B O3B C18B C17B -35(3) no . . . .
C18B O3B C15B C16B 30(3) no . . . .
Cu1 N1 C1 N2 -173.5(6) no . . . .
Cu1 N1 C3 C2 172.5(6) no . . . .
Cu1 N1 C1 N2 172.8(6) no 2_666 . . .
Cu1 N1 C3 C2 -173.1(6) no 2_666 . . .
C1 N1 C3 C2 0.2(7) no . . . .
C3 N1 C1 N2 -0.4(7) no . . . .
C1 N2 C2 C3 -0.3(6) no . . . .
C2 N2 C1 N1 0.5(7) no . . . .
C1 N2 C4 C5 -21.3(8) no . . . .
C4 N2 C1 N1 -176.3(5) no . . . .
C2 N2 C4 C5 162.4(5) no . . . .
C4 N2 C2 C3 176.6(5) no . . . .
N2 C2 C3 N1 0.0(7) no . . . .
N2 C4 C5 C6 88.1(6) no . . . .
N2 C4 C5 C8 -90.9(6) no . . . 2_556
C4 C5 C6 C7 0.4(8) no . . . .
C4 C5 C6 C8 178.8(5) no . . . .
C4 C5 C8 C6 -178.7(5) no . . 2_556 2_556
C4 C5 C8 C9 2.0(8) no . . 2_556 2_556
C6 C5 C8 C6 2.3(8) no . . 2_556 2_556
C6 C5 C8 C9 -176.9(5) no . . 2_556 2_556
C8 C5 C6 C7 179.3(5) no 2_556 . . .
C8 C5 C6 C8 -2.3(8) no 2_556 . . .
C5 C6 C8 C5 2.3(8) no . . . 2_556
C5 C6 C8 C9 -177.0(5) no . . . .
C7 C6 C8 C5 -179.3(5) no . . . 2_556
C7 C6 C8 C9 1.4(8) no . . . .
O2A C11A C12A C13A -5(3) no . . . .
C11A C12A C13A C14A -4(3) no . . . .
C12A C13A C14A O2A 11(3) no . . . .
O3B C15B C16B C17B -14(3) no . . . .
C15B C16B C17B C18B -6(3) no . . . .
C16B C17B C18B O3B 25(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N2 C6 3.299(6) no . .
N2 C7 3.483(8) no . .
N2 C8 3.324(7) no . 2_556
N2 C9 3.528(10) no . 2_556
N3 C1 2.981(9) no . .
N3 C3 3.080(9) no . 2_666
C1 C5 2.933(8) no . .
C1 C6 3.388(7) no . .
C1 C7 3.538(9) no . .
C1 C10 3.515(9) no . .
C3 C4 3.594(9) no . .
C4 C7 2.919(10) no . .
C4 C9 2.936(10) no . 2_556
C5 C5 2.771(7) no . 2_556
C6 C6 2.795(8) no . 2_556
C7 C9 2.888(9) no . .
C8 C8 2.791(8) no . 2_556
Cu1 O1 2.275(13) no . .
Cu1 O1 2.687(14) no . 2_666
O1 Cu1 2.275(13) no . .
O1 Cu1 2.687(14) no . 2_666
O1 O2A 2.714(16) no . .
O1 O3B 2.746(16) no . .
O1 O3B 3.505(19) no . 2_566
O1 N1 3.173(10) no . .
O1 N1 3.201(11) no . 2_666
O1 N3 3.105(11) no . .
O1 N3 3.194(9) no . 2_666
O1 C1 3.503(12) no . .
O1 C7 3.409(12) no . 1_565
O1 C13A 3.23(3) no . 2_566
O1 C14A 3.20(2) no . .
O1 C14A 2.82(3) no . 2_566
O1 C17B 3.51(3) no . 2_566
O1 C18B 3.43(2) no . .
O1 C18B 2.44(3) no . 2_566
O2A O1 2.714(16) no . .
O2A C9 3.53(3) no . 1_565
O3B O1 2.746(16) no . .
O3B O1 3.505(19) no . 2_566
N1 O1 3.173(10) no . .
N1 O1 3.201(11) no . 2_666
N3 O1 3.105(11) no . .
N3 O1 3.194(9) no . 2_666
N3 C13A 3.59(3) no . 1_655
C1 O1 3.503(12) no . .
C7 O1 3.409(12) no . 1_545
C9 O2A 3.53(3) no . 1_545
C9 C16B 3.52(3) no . 2_555
C10 C11A 3.56(2) no . .
C10 C13A 3.49(3) no . 1_655
C11A C10 3.56(2) no . .
C13A O1 3.23(3) no . 2_566
C13A N3 3.59(3) no . 1_455
C13A C10 3.49(3) no . 1_455
C14A O1 3.20(2) no . .
C14A O1 2.82(3) no . 2_566
C16B C9 3.52(3) no . 2_555
C17B O1 3.51(3) no . 2_566
C18B O1 3.43(2) no . .
C18B O1 2.44(3) no . 2_566
Cu1 H1 3.0825 no . .
Cu1 H1 3.1933 no . 2_666
Cu1 H3 3.2891 no . .
Cu1 H3 3.2204 no . 2_666
S2 H7A 3.1843 no . .
O2A H12A 3.0045 no . .
O2A H12B 3.0608 no . .
O2A H13A 3.1017 no . .
O2A H13B 2.9625 no . .
O3B H16A 2.9753 no . .
O3B H16B 3.1433 no . .
O3B H17A 3.1801 no . .
O3B H17B 2.8788 no . .
N1 H2 3.1152 no . .
N2 H3 3.0624 no . .
N2 H7C 2.8346 no . .
N2 H9C 2.9286 no . 2_556
N3 H1 2.6192 no . .
N3 H3 2.7702 no . 2_666
C1 H2 3.0700 no . .
C1 H3 3.0168 no . .
C1 H4A 3.2064 no . .
C1 H4B 3.0147 no . .
C1 H7C 3.0446 no . .
C1 H9C 3.5015 no . 2_556
C2 H1 3.0646 no . .
C2 H4A 2.6924 no . .
C2 H4B 2.8834 no . .
C2 H9C 3.5610 no . 2_556
C3 H1 3.0192 no . .
C4 H1 2.7871 no . .
C4 H2 2.8277 no . .
C4 H7B 3.4474 no . .
C4 H7C 2.4344 no . .
C4 H9B 3.0441 no . 2_556
C4 H9C 2.7086 no . 2_556
C5 H1 2.7057 no . .
C5 H7A 3.1954 no . .
C5 H7B 3.0805 no . .
C5 H7C 2.5806 no . .
C5 H9A 3.3008 no . 2_556
C5 H9B 2.8763 no . 2_556
C5 H9C 2.7007 no . 2_556
C6 H1 2.8819 no . .
C6 H4A 3.2546 no . .
C6 H4B 2.6088 no . .
C6 H9A 2.5453 no . .
C6 H9B 3.0354 no . .
C6 H9C 3.1890 no . .
C7 H1 3.1549 no . .
C7 H4B 2.5458 no . .
C7 H9A 2.3959 no . .
C7 H9B 3.3651 no . .
C8 H1 3.4335 no . 2_556
C8 H4A 2.5971 no . 2_556
C8 H4B 3.2472 no . 2_556
C8 H7A 2.7120 no . .
C8 H7B 2.8246 no . .
C8 H7C 3.3026 no . .
C9 H4A 2.5519 no . 2_556
C9 H7A 2.7093 no . .
C9 H7B 2.9205 no . .
C10 H1 2.9443 no . .
C10 H3 3.1612 no . 2_666
C10 H7A 3.5723 no . .
C11A H13A 3.1326 no . .
C11A H13B 3.0794 no . .
C11A H14A 3.0866 no . .
C11A H14B 2.9046 no . .
C12A H14A 3.1625 no . .
C12A H14B 3.0129 no . .
C13A H11A 3.0748 no . .
C13A H11B 3.1348 no . .
C14A H11A 2.9234 no . .
C14A H11B 3.0736 no . .
C14A H12A 3.1197 no . .
C14A H12B 3.0662 no . .
C15B H17A 3.1128 no . .
C15B H17B 3.0261 no . .
C15B H18A 3.0697 no . .
C15B H18B 2.6383 no . .
C16B H18A 3.1999 no . .
C16B H18B 2.8661 no . .
C17B H15A 2.9671 no . .
C17B H15B 3.1541 no . .
C18B H15A 2.6745 no . .
C18B H15B 3.0543 no . .
C18B H16A 3.1028 no . .
C18B H16B 3.0158 no . .
H1 H4A 3.5689 no . .
H1 H4B 3.2680 no . .
H1 H7A 3.1397 no . .
H1 H7C 2.9028 no . .
H2 H3 2.4244 no . .
H2 H4A 2.7153 no . .
H2 H4B 3.0672 no . .
H4A H7C 3.3367 no . .
H4A H9A 3.5095 no . 2_556
H4A H9B 2.4148 no . 2_556
H4A H9C 2.3378 no . 2_556
H4B H7A 3.3701 no . .
H4B H7B 2.8986 no . .
H4B H7C 1.9266 no . .
H7A H9A 2.1707 no . .
H7A H9B 2.9416 no . .
H7A H9C 3.5873 no . .
H7B H9A 2.2479 no . .
H7B H9B 3.5690 no . .
H7B H9C 3.5170 no . .
H7C H9A 3.3503 no . .
H11A H12A 2.7409 no . .
H11A H12B 2.2188 no . .
H11A H13A 3.5398 no . .
H11A H14B 3.2000 no . .
H11B H12A 2.2191 no . .
H11B H12B 2.6989 no . .
H11B H13B 3.5491 no . .
H12A H13A 2.7070 no . .
H12A H13B 2.2242 no . .
H12B H13A 2.2240 no . .
H12B H13B 2.7437 no . .
H12B H14B 3.3985 no . .
H13A H14A 2.6667 no . .
H13A H14B 2.2259 no . .
H13B H14A 2.2273 no . .
H13B H14B 2.7702 no . .
H15A H16A 2.7792 no . .
H15A H16B 2.2268 no . .
H15A H17A 3.4445 no . .
H15A H18A 3.5813 no . .
H15A H18B 2.7268 no . .
H15B H16A 2.2312 no . .
H15B H16B 2.6513 no . .
H15B H17B 3.5763 no . .
H15B H18B 3.5518 no . .
H16A H17A 2.7106 no . .
H16A H17B 2.2411 no . .
H16B H17A 2.2409 no . .
H16B H17B 2.7676 no . .
H16B H18B 3.2130 no . .
H17A H18A 2.5950 no . .
H17A H18B 2.2542 no . .
H17B H18A 2.2613 no . .
H17B H18B 2.8200 no . .
Cu1 H7B 3.4791 no . 1_565
S2 H2 3.1386 no . 1_554
S2 H4A 3.0182 no . 1_554
S2 H4B 3.0113 no . 2_656
S2 H11A 3.0351 no . .
S2 H12A 3.4267 no . 2_555
S2 H13A 3.5642 no . 1_655
S2 H13B 3.5510 no . 1_655
S2 H15B 3.0719 no . .
S2 H16B 3.4878 no . 2_555
O1 H1 3.3325 no . .
O1 H3 3.4818 no . 2_666
O1 H7B 2.4617 no . 1_565
O1 H9A 3.3206 no . 1_565
O1 H11A 3.4598 no . .
O1 H13A 2.7909 no . 2_566
O1 H14A 3.5993 no . .
O1 H14A 2.9076 no . 2_566
O1 H14B 2.7904 no . .
O1 H14B 2.1533 no . 2_566
O1 H17A 3.5448 no . 2_566
O1 H18A 3.0643 no . .
O1 H18A 1.9131 no . 2_566
O1 H18B 2.1515 no . 2_566
O2A H9A 3.1723 no . 1_565
O2A H9C 2.9990 no . 1_565
O2A H11B 3.4015 no . 2_565
O3B H1 3.2336 no . .
O3B H18A 3.1444 no . 2_566
N1 H7B 3.1358 no . 2_656
N1 H14A 3.0441 no . 2_566
N1 H17A 3.3198 no . 2_566
N1 H17B 3.4657 no . 2_566
N1 H18A 3.4818 no . 2_566
N2 H7A 3.4783 no . 2_656
N2 H14A 3.1669 no . 2_566
N2 H17B 3.3983 no . 2_566
N3 H7B 3.3346 no . 2_656
N3 H11A 2.9826 no . .
N3 H13A 3.1205 no . 1_655
N3 H13B 3.2199 no . 1_655
N3 H15B 3.3361 no . .
N3 H17A 3.1267 no . 1_655
N3 H18B 3.3905 no . 1_655
C1 H7A 3.5337 no . 2_656
C1 H7B 3.4203 no . 2_656
C1 H14A 2.9206 no . 2_566
C1 H17B 3.4875 no . 2_566
C1 H18A 3.4889 no . 2_566
C2 H7A 3.5610 no . 2_656
C2 H12A 3.3419 no . 1_656
C2 H13B 3.2302 no . 1_656
C2 H14A 3.4122 no . 2_566
C2 H16B 3.0645 no . 1_656
C2 H17A 3.2720 no . 1_656
C2 H17B 3.2748 no . 2_566
C3 H7B 3.4755 no . 2_656
C3 H13B 3.3937 no . 2_566
C3 H14A 3.3194 no . 2_566
C3 H16A 3.5752 no . 1_656
C3 H16B 3.4201 no . 1_656
C3 H17A 3.0746 no . 2_566
C3 H17B 3.3037 no . 2_566
C4 H12B 3.0362 no . 2_556
C4 H13A 3.2838 no . 2_556
C4 H15A 3.3658 no . 2_556
C5 H12B 3.2094 no . 2_556
C5 H13A 3.4587 no . 2_556
C5 H15A 3.2510 no . 2_556
C5 H18B 3.4974 no . 2_556
C6 H13A 3.4717 no . 2_556
C6 H18B 3.2544 no . 2_556
C7 H7C 3.1921 no . 2_656
C7 H13A 3.3171 no . 2_556
C7 H18B 3.1799 no . 2_556
C8 H12B 3.4562 no . .
C8 H15A 3.2842 no . .
C9 H11B 2.9015 no . 2_555
C9 H12A 3.1216 no . 2_555
C9 H14A 3.2994 no . 1_545
C9 H15A 3.4911 no . .
C9 H15B 3.4952 no . 2_555
C9 H16A 3.0544 no . 2_555
C9 H16B 3.3062 no . 2_555
C9 H17B 3.4598 no . 1_545
C10 H2 3.5349 no . 1_554
C10 H4B 3.3919 no . 2_656
C10 H7B 3.5620 no . 2_656
C10 H7C 3.3723 no . 2_656
C10 H11A 2.6695 no . .
C10 H13A 3.0106 no . 1_655
C10 H13B 3.0569 no . 1_655
C10 H15B 2.9180 no . .
C10 H17A 3.0584 no . 1_655
C10 H18B 3.5348 no . 1_655
C11A H9B 3.2247 no . 2_555
C11A H9C 3.4334 no . 2_555
C12A H2 3.4810 no . 1_454
C12A H4A 3.3936 no . 2_556
C12A H4B 3.5542 no . 2_556
C12A H9A 3.5920 no . 2_555
C12A H9B 3.1706 no . 2_555
C13A H2 3.2516 no . 1_454
C13A H4B 3.3770 no . 2_556
C14A H9C 3.1492 no . 1_565
C14A H14B 3.2549 no . 2_566
C15B H9B 3.3112 no . 2_555
C16B H2 3.1859 no . 1_454
C16B H3 3.3917 no . 1_454
C16B H9A 3.2151 no . 2_555
C16B H9B 3.1742 no . 2_555
C17B H2 3.1923 no . 1_454
C17B H3 3.5054 no . 1_454
C17B H9C 3.4679 no . 1_565
C18B H7B 3.4658 no . 2_556
C18B H18A 3.2753 no . 2_566
H1 O1 3.3325 no . .
H1 O3B 3.2336 no . .
H1 H11A 3.5003 no . .
H1 H14A 3.1925 no . 2_566
H1 H18A 3.4920 no . 2_566
H2 S2 3.1386 no . 1_556
H2 C10 3.5349 no . 1_556
H2 C12A 3.4810 no . 1_656
H2 C13A 3.2516 no . 1_656
H2 C16B 3.1859 no . 1_656
H2 C17B 3.1923 no . 1_656
H2 H12A 2.8503 no . 1_656
H2 H13B 2.4483 no . 1_656
H2 H16A 3.5102 no . 1_656
H2 H16B 2.5524 no . 1_656
H2 H17A 2.5217 no . 1_656
H3 O1 3.4818 no . 2_666
H3 C16B 3.3917 no . 1_656
H3 C17B 3.5054 no . 1_656
H3 H11A 3.5140 no . 2_666
H3 H11B 3.4836 no . 2_666
H3 H12A 3.5000 no . 1_656
H3 H13B 3.3973 no . 1_656
H3 H13B 3.3449 no . 2_566
H3 H16A 3.0321 no . 1_656
H3 H16B 3.2462 no . 1_656
H3 H17A 3.3285 no . 1_656
H3 H17A 3.0668 no . 2_566
H3 H17B 3.3049 no . 1_656
H4A S2 3.0182 no . 1_556
H4A C12A 3.3936 no . 2_556
H4A H12B 2.5542 no . 2_556
H4A H13A 3.4040 no . 2_556
H4A H15A 2.9163 no . 2_556
H4B S2 3.0113 no . 2_656
H4B C10 3.3919 no . 2_656
H4B C12A 3.5542 no . 2_556
H4B C13A 3.3770 no . 2_556
H4B H7A 3.5341 no . 2_656
H4B H12B 2.9574 no . 2_556
H4B H13A 2.6149 no . 2_556
H4B H15A 3.3892 no . 2_556
H4B H18B 3.0981 no . 2_556
H7A N2 3.4783 no . 2_656
H7A C1 3.5337 no . 2_656
H7A C2 3.5610 no . 2_656
H7A H4B 3.5341 no . 2_656
H7A H7C 2.8566 no . 2_656
H7B Cu1 3.4791 no . 1_545
H7B O1 2.4617 no . 1_545
H7B N1 3.1358 no . 2_656
H7B N3 3.3346 no . 2_656
H7B C1 3.4203 no . 2_656
H7B C3 3.4755 no . 2_656
H7B C10 3.5620 no . 2_656
H7B C18B 3.4658 no . 2_556
H7B H13A 2.8391 no . 2_556
H7B H18B 2.5676 no . 2_556
H7C C7 3.1921 no . 2_656
H7C C10 3.3723 no . 2_656
H7C H7A 2.8566 no . 2_656
H7C H7C 2.6719 no . 2_656
H7C H13A 3.2477 no . 2_556
H7C H18B 3.3611 no . 2_556
H9A O1 3.3206 no . 1_545
H9A O2A 3.1723 no . 1_545
H9A C12A 3.5920 no . 2_555
H9A C16B 3.2151 no . 2_555
H9A H11B 2.9694 no . 2_555
H9A H12A 2.8133 no . 2_555
H9A H14A 3.4470 no . 1_545
H9A H16A 2.7052 no . 2_555
H9A H16B 2.9113 no . 2_555
H9B C11A 3.2247 no . 2_555
H9B C12A 3.1706 no . 2_555
H9B C15B 3.3112 no . 2_555
H9B C16B 3.1742 no . 2_555
H9B H11A 3.3989 no . 2_555
H9B H11B 2.6892 no . 2_555
H9B H12A 2.6529 no . 2_555
H9B H12B 2.9590 no . .
H9B H12B 3.2633 no . 2_555
H9B H15A 2.8266 no . .
H9B H15A 3.2830 no . 2_555
H9B H15B 2.9520 no . 2_555
H9B H16A 2.9590 no . 2_555
H9B H16B 2.9001 no . 2_555
H9C O2A 2.9990 no . 1_545
H9C C11A 3.4334 no . 2_555
H9C C14A 3.1492 no . 1_545
H9C C17B 3.4679 no . 1_545
H9C H11B 2.5655 no . 2_555
H9C H12A 3.4651 no . 2_555
H9C H14A 2.4906 no . 1_545
H9C H15B 3.2854 no . 2_555
H9C H16A 2.9856 no . 2_555
H9C H17B 2.5529 no . 1_545
H9C H18A 3.5569 no . 1_545
H11A S2 3.0351 no . .
H11A O1 3.4598 no . .
H11A N3 2.9826 no . .
H11A C10 2.6695 no . .
H11A H1 3.5003 no . .
H11A H3 3.5140 no . 2_666
H11A H9B 3.3989 no . 2_555
H11B O2A 3.4015 no . 2_565
H11B C9 2.9015 no . 2_555
H11B H3 3.4836 no . 2_666
H11B H9A 2.9694 no . 2_555
H11B H9B 2.6892 no . 2_555
H11B H9C 2.5655 no . 2_555
H11B H11B 3.3027 no . 2_565
H12A S2 3.4267 no . 2_555
H12A C2 3.3419 no . 1_454
H12A C9 3.1216 no . 2_555
H12A H2 2.8503 no . 1_454
H12A H3 3.5000 no . 1_454
H12A H9A 2.8133 no . 2_555
H12A H9B 2.6529 no . 2_555
H12A H9C 3.4651 no . 2_555
H12B C4 3.0362 no . 2_556
H12B C5 3.2094 no . 2_556
H12B C8 3.4562 no . .
H12B H4A 2.5542 no . 2_556
H12B H4B 2.9574 no . 2_556
H12B H9B 2.9590 no . .
H12B H9B 3.2633 no . 2_555
H13A S2 3.5642 no . 1_455
H13A O1 2.7909 no . 2_566
H13A N3 3.1205 no . 1_455
H13A C4 3.2838 no . 2_556
H13A C5 3.4587 no . 2_556
H13A C6 3.4717 no . 2_556
H13A C7 3.3171 no . 2_556
H13A C10 3.0106 no . 1_455
H13A H4A 3.4040 no . 2_556
H13A H4B 2.6149 no . 2_556
H13A H7B 2.8391 no . 2_556
H13A H7C 3.2477 no . 2_556
H13B S2 3.5510 no . 1_455
H13B N3 3.2199 no . 1_455
H13B C2 3.2302 no . 1_454
H13B C3 3.3937 no . 2_566
H13B C10 3.0569 no . 1_455
H13B H2 2.4483 no . 1_454
H13B H3 3.3973 no . 1_454
H13B H3 3.3449 no . 2_566
H14A O1 3.5993 no . .
H14A O1 2.9076 no . 2_566
H14A N1 3.0441 no . 2_566
H14A N2 3.1669 no . 2_566
H14A C1 2.9206 no . 2_566
H14A C2 3.4122 no . 2_566
H14A C3 3.3194 no . 2_566
H14A C9 3.2994 no . 1_565
H14A H1 3.1925 no . 2_566
H14A H9A 3.4470 no . 1_565
H14A H9C 2.4906 no . 1_565
H14A H14B 3.5030 no . 2_566
H14B O1 2.7904 no . .
H14B O1 2.1533 no . 2_566
H14B C14A 3.2549 no . 2_566
H14B H14A 3.5030 no . 2_566
H14B H14B 2.4007 no . 2_566
H15A C4 3.3658 no . 2_556
H15A C5 3.2510 no . 2_556
H15A C8 3.2842 no . .
H15A C9 3.4911 no . .
H15A H4A 2.9163 no . 2_556
H15A H4B 3.3892 no . 2_556
H15A H9B 2.8266 no . .
H15A H9B 3.2830 no . 2_555
H15B S2 3.0719 no . .
H15B N3 3.3361 no . .
H15B C9 3.4952 no . 2_555
H15B C10 2.9180 no . .
H15B H9B 2.9520 no . 2_555
H15B H9C 3.2854 no . 2_555
H16A C3 3.5752 no . 1_454
H16A C9 3.0544 no . 2_555
H16A H2 3.5102 no . 1_454
H16A H3 3.0321 no . 1_454
H16A H9A 2.7052 no . 2_555
H16A H9B 2.9590 no . 2_555
H16A H9C 2.9856 no . 2_555
H16A H16A 3.0933 no . 2_565
H16B S2 3.4878 no . 2_555
H16B C2 3.0645 no . 1_454
H16B C3 3.4201 no . 1_454
H16B C9 3.3062 no . 2_555
H16B H2 2.5524 no . 1_454
H16B H3 3.2462 no . 1_454
H16B H9A 2.9113 no . 2_555
H16B H9B 2.9001 no . 2_555
H17A O1 3.5448 no . 2_566
H17A N1 3.3198 no . 2_566
H17A N3 3.1267 no . 1_455
H17A C2 3.2720 no . 1_454
H17A C3 3.0746 no . 2_566
H17A C10 3.0584 no . 1_455
H17A H2 2.5217 no . 1_454
H17A H3 3.3285 no . 1_454
H17A H3 3.0668 no . 2_566
H17B N1 3.4657 no . 2_566
H17B N2 3.3983 no . 2_566
H17B C1 3.4875 no . 2_566
H17B C2 3.2748 no . 2_566
H17B C3 3.3037 no . 2_566
H17B C9 3.4598 no . 1_565
H17B H3 3.3049 no . 1_454
H17B H9C 2.5529 no . 1_565
H18A O1 3.0643 no . .
H18A O1 1.9131 no . 2_566
H18A O3B 3.1444 no . 2_566
H18A N1 3.4818 no . 2_566
H18A C1 3.4889 no . 2_566
H18A C18B 3.2753 no . 2_566
H18A H1 3.4920 no . 2_566
H18A H9C 3.5569 no . 1_565
H18A H18A 2.6492 no . 2_566
H18B O1 2.1515 no . 2_566
H18B N3 3.3905 no . 1_455
H18B C5 3.4974 no . 2_556
H18B C6 3.2544 no . 2_556
H18B C7 3.1799 no . 2_556
H18B C10 3.5348 no . 1_455
H18B H4B 3.0981 no . 2_556
H18B H7B 2.5676 no . 2_556
H18B H7C 3.3611 no . 2_556

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 990127'
