#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:14:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178841 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4109572
loop_
_publ_author_name
'Jungseok Heo'
'You-Moon Jeon'
'Chad A. Mirkin'
_publ_section_title
;
 Reversible Interconversion of Homochiral Triangular Macrocycles and
 Helical Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7712
_journal_page_last               7713
_journal_paper_doi               10.1021/ja0716812
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C76 H62 Cu2 N10 O7'
_chemical_formula_weight         1354.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   27.7103(10)
_cell_length_b                   27.7103(10)
_cell_length_c                   24.1747(17)
_cell_measurement_reflns_used    6868
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.39
_cell_volume                     16075.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48608
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      0
_exptl_crystal_description       cubic
_exptl_crystal_F_000             6318
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_extinction_coef       0.00033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         16365
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1822P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                9397
_reflns_number_total             16365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716812si20070309_034847.cif
_cod_data_source_block           s29
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4109572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.77030(3) 0.72207(3) 0.68871(3) 0.03871(19) Uani 1 1 d .
Cu2 Cu 0.46669(3) 0.40696(3) 0.71447(4) 0.0473(2) Uani 1 1 d .
O1 O 0.80245(18) 0.67513(17) 0.68100(19) 0.0447(10) Uani 1 1 d .
O2 O 0.70282(18) 0.65669(17) 0.7126(2) 0.0469(11) Uani 1 1 d .
O3 O 0.9903(3) 0.6356(3) 0.6572(3) 0.0737(18) Uani 1 1 d .
O4 O 0.9208(2) 0.59205(19) 0.7166(2) 0.0545(12) Uani 1 1 d .
O5 O 0.4610(2) 0.5072(2) 0.6743(3) 0.0672(15) Uani 1 1 d .
O6 O 0.5223(2) 0.48488(18) 0.7054(2) 0.0565(13) Uani 1 1 d .
O7 O 0.3944(5) 0.4323(4) 0.6705(7) 0.166(5) Uani 1 1 d .
N1 N 0.8216(2) 0.77226(19) 0.6282(2) 0.0376(11) Uani 1 1 d .
N2 N 0.7339(2) 0.7675(2) 0.6981(2) 0.0388(11) Uani 1 1 d .
N3 N 0.8115(2) 0.7485(2) 0.7731(2) 0.0471(13) Uani 1 1 d .
N4 N 0.4369(3) 0.4257(3) 0.7831(3) 0.0575(15) Uani 1 1 d .
N5 N 0.5263(2) 0.3899(2) 0.7682(3) 0.0514(14) Uani 1 1 d .
N6 N 0.4934(3) 0.3891(2) 0.6428(3) 0.0577(16) Uani 1 1 d .
C1 C 0.7889(2) 0.8381(2) 0.6074(2) 0.0339(12) Uani 1 1 d .
C2 C 0.8000(2) 0.7967(2) 0.5901(3) 0.0362(13) Uani 1 1 d .
C3 C 0.7866(3) 0.7745(2) 0.5353(3) 0.0397(13) Uani 1 1 d .
H3A H 0.7952 0.7468 0.5240 0.048 Uiso 1 1 calc R
C4 C 0.7619(3) 0.7927(2) 0.4997(3) 0.0420(14) Uani 1 1 d .
H4A H 0.7541 0.7783 0.4631 0.050 Uiso 1 1 calc R
C5 C 0.7473(2) 0.8328(2) 0.5155(3) 0.0373(13) Uani 1 1 d .
C6 C 0.7183(3) 0.8493(3) 0.4780(3) 0.0432(14) Uani 1 1 d .
H6A H 0.7084 0.8330 0.4423 0.052 Uiso 1 1 calc R
C7 C 0.7047(3) 0.8883(3) 0.4937(3) 0.0504(16) Uani 1 1 d .
H7A H 0.6863 0.9001 0.4686 0.060 Uiso 1 1 calc R
C8 C 0.7181(3) 0.9111(3) 0.5474(3) 0.0485(16) Uani 1 1 d .
H8A H 0.7073 0.9372 0.5587 0.058 Uiso 1 1 calc R
C9 C 0.7464(3) 0.8962(2) 0.5839(3) 0.0405(14) Uani 1 1 d .
H9A H 0.7561 0.9132 0.6193 0.049 Uiso 1 1 calc R
C10 C 0.7612(2) 0.8564(2) 0.5696(2) 0.0343(12) Uani 1 1 d .
C11 C 0.8015(2) 0.8600(2) 0.6641(3) 0.0353(12) Uani 1 1 d .
C12 C 0.7708(3) 0.8255(3) 0.7075(3) 0.0408(14) Uani 1 1 d .
C13 C 0.7792(3) 0.8473(3) 0.7623(3) 0.0502(16) Uani 1 1 d .
H13A H 0.7562 0.8241 0.7914 0.060 Uiso 1 1 calc R
C14 C 0.8186(3) 0.8995(3) 0.7737(3) 0.0525(17) Uani 1 1 d .
H14A H 0.8235 0.9127 0.8108 0.063 Uiso 1 1 calc R
C15 C 0.8532(3) 0.9355(3) 0.7316(3) 0.0463(15) Uani 1 1 d .
C16 C 0.8968(3) 0.9910(3) 0.7424(4) 0.0597(19) Uani 1 1 d .
H16A H 0.9022 1.0050 0.7791 0.072 Uiso 1 1 calc R
C17 C 0.9308(3) 1.0243(3) 0.7017(4) 0.062(2) Uani 1 1 d .
H17A H 0.9603 1.0607 0.7101 0.074 Uiso 1 1 calc R
C18 C 0.9222(3) 1.0047(3) 0.6472(3) 0.0542(18) Uani 1 1 d .
H18A H 0.9461 1.0280 0.6187 0.065 Uiso 1 1 calc R
C19 C 0.8795(2) 0.9517(2) 0.6342(3) 0.0426(14) Uani 1 1 d .
H19A H 0.8738 0.9393 0.5969 0.051 Uiso 1 1 calc R
C20 C 0.8440(2) 0.9158(2) 0.6766(3) 0.0360(13) Uani 1 1 d .
C21 C 0.8678(2) 0.7748(2) 0.6150(3) 0.0385(13) Uani 1 1 d .
H21A H 0.8898 0.8006 0.5871 0.046 Uiso 1 1 calc R
C22 C 0.8883(2) 0.7420(2) 0.6393(3) 0.0401(14) Uani 1 1 d .
C23 C 0.8533(2) 0.6915(2) 0.6689(3) 0.0372(13) Uani 1 1 d .
C24 C 0.8766(2) 0.6572(2) 0.6822(3) 0.0385(13) Uani 1 1 d .
H24A H 0.8539 0.6229 0.7007 0.046 Uiso 1 1 calc R
C25 C 0.9294(3) 0.6714(3) 0.6697(3) 0.0411(14) Uani 1 1 d .
C26 C 0.9648(3) 0.7222(3) 0.6414(3) 0.0505(16) Uani 1 1 d .
H26A H 1.0023 0.7324 0.6334 0.061 Uiso 1 1 calc R
C27 C 0.9446(3) 0.7561(3) 0.6260(3) 0.0515(17) Uani 1 1 d .
H27A H 0.9679 0.7894 0.6061 0.062 Uiso 1 1 calc R
C28 C 0.9486(3) 0.6298(3) 0.6808(3) 0.0494(16) Uani 1 1 d .
C29 C 0.6819(3) 0.7491(2) 0.6976(3) 0.0419(14) Uani 1 1 d .
H29A H 0.6695 0.7754 0.7001 0.050 Uiso 1 1 calc R
C30 C 0.6397(2) 0.6904(2) 0.6933(3) 0.0409(14) Uani 1 1 d .
C31 C 0.6527(2) 0.6479(2) 0.7036(3) 0.0406(14) Uani 1 1 d .
C32 C 0.6073(3) 0.5916(3) 0.7032(3) 0.0431(14) Uani 1 1 d .
H32A H 0.6142 0.5621 0.7115 0.052 Uiso 1 1 calc R
C33 C 0.5544(3) 0.5796(3) 0.6913(3) 0.0489(16) Uani 1 1 d .
C34 C 0.5410(3) 0.6226(3) 0.6809(3) 0.0541(18) Uani 1 1 d .
H34A H 0.5042 0.6143 0.6724 0.065 Uiso 1 1 calc R
C35 C 0.5849(3) 0.6771(3) 0.6841(3) 0.0517(17) Uani 1 1 d .
H35A H 0.5772 0.7066 0.6798 0.062 Uiso 1 1 calc R
C36 C 0.5083(3) 0.5190(3) 0.6898(3) 0.0478(16) Uani 1 1 d .
C37 C 0.7792(3) 0.7258(3) 0.8170(3) 0.0528(17) Uani 1 1 d .
H37A H 0.7403 0.7030 0.8110 0.063 Uiso 1 1 calc R
C38 C 0.7978(4) 0.7328(4) 0.8695(4) 0.076(2) Uani 1 1 d .
H38A H 0.7728 0.7165 0.8998 0.091 Uiso 1 1 calc R
C39 C 0.8546(5) 0.7647(5) 0.8776(4) 0.086(3) Uani 1 1 d .
H39A H 0.8701 0.7686 0.9135 0.103 Uiso 1 1 calc R
C40 C 0.8879(4) 0.7902(5) 0.8333(4) 0.089(3) Uani 1 1 d .
H40A H 0.9265 0.8153 0.8385 0.107 Uiso 1 1 calc R
C41 C 0.8665(3) 0.7801(4) 0.7831(3) 0.063(2) Uani 1 1 d .
H41A H 0.8910 0.7959 0.7525 0.076 Uiso 1 1 calc R
C42 C 0.3850(4) 0.3951(5) 0.7991(4) 0.079(3) Uani 1 1 d .
H42A H 0.3604 0.3645 0.7766 0.095 Uiso 1 1 calc R
C43 C 0.3641(7) 0.4052(7) 0.8480(5) 0.115(4) Uani 1 1 d .
H43A H 0.3263 0.3819 0.8586 0.138 Uiso 1 1 calc R
C44 C 0.3998(7) 0.4493(7) 0.8795(4) 0.111(4) Uani 1 1 d .
H44A H 0.3870 0.4573 0.9128 0.133 Uiso 1 1 calc R
C45 C 0.4569(6) 0.4843(5) 0.8626(4) 0.085(3) Uani 1 1 d .
H45A H 0.4828 0.5158 0.8833 0.102 Uiso 1 1 calc R
C46 C 0.4705(4) 0.4687(4) 0.8155(4) 0.071(2) Uani 1 1 d .
H46A H 0.5081 0.4906 0.8038 0.085 Uiso 1 1 calc R
C47 C 0.5051(4) 0.3417(3) 0.7944(4) 0.067(2) Uani 1 1 d .
H47A H 0.4659 0.3175 0.7932 0.081 Uiso 1 1 calc R
C48 C 0.5362(4) 0.3249(4) 0.8227(4) 0.076(3) Uani 1 1 d .
H48A H 0.5192 0.2888 0.8389 0.091 Uiso 1 1 calc R
C49 C 0.5926(4) 0.3603(4) 0.8280(3) 0.063(2) Uani 1 1 d .
H49A H 0.6151 0.3495 0.8482 0.075 Uiso 1 1 calc R
C50 C 0.6156(3) 0.4117(4) 0.8032(4) 0.067(2) Uani 1 1 d .
H50A H 0.6544 0.4375 0.8062 0.080 Uiso 1 1 calc R
C51 C 0.5809(3) 0.4248(3) 0.7738(4) 0.063(2) Uani 1 1 d .
H51A H 0.5968 0.4604 0.7568 0.076 Uiso 1 1 calc R
C52 C 0.5043(4) 0.3466(4) 0.6412(4) 0.074(2) Uani 1 1 d .
H52A H 0.5000 0.3261 0.6742 0.088 Uiso 1 1 calc R
C53 C 0.5214(6) 0.3320(5) 0.5938(5) 0.101(4) Uani 1 1 d .
H53A H 0.5281 0.3016 0.5935 0.121 Uiso 1 1 calc R
C54 C 0.5286(5) 0.3634(5) 0.5458(5) 0.092(3) Uani 1 1 d .
H54A H 0.5411 0.3551 0.5125 0.111 Uiso 1 1 calc R
C55 C 0.5171(4) 0.4068(4) 0.5475(4) 0.072(2) Uani 1 1 d .
H55A H 0.5206 0.4278 0.5151 0.086 Uiso 1 1 calc R
C56 C 0.5008(4) 0.4186(3) 0.5961(3) 0.063(2) Uani 1 1 d .
H56A H 0.4944 0.4492 0.5973 0.075 Uiso 1 1 calc R
N7 N 0.7051(5) 0.4499(5) 0.6921(5) 0.103(3) Uani 1 1 d .
N8 N 0.7083(5) 0.6306(4) 0.5294(5) 0.106(3) Uani 1 1 d .
N9 N 0.4438(4) 0.4671(4) 0.5107(3) 0.079(2) Uani 1 1 d .
N10 N 0.2198(4) 0.4203(4) 0.6940(5) 0.096(3) Uani 1 1 d .
C57 C 0.7302(5) 0.5060(5) 0.7040(5) 0.089(3) Uani 1 1 d .
C58 C 0.7156(5) 0.5394(5) 0.6780(5) 0.092(3) Uani 1 1 d .
C59 C 0.6791(7) 0.5198(7) 0.6380(8) 0.128(5) Uani 1 1 d .
C60 C 0.6516(7) 0.4586(7) 0.6230(9) 0.158(7) Uani 1 1 d .
C61 C 0.6666(6) 0.4270(5) 0.6536(7) 0.109(4) Uani 1 1 d .
C62 C 0.6753(4) 0.6396(4) 0.5599(4) 0.077(3) Uani 1 1 d .
C63 C 0.6199(5) 0.6098(4) 0.5594(4) 0.081(3) Uani 1 1 d .
C64 C 0.5920(5) 0.5622(4) 0.5243(5) 0.089(3) Uani 1 1 d .
C65 C 0.6307(6) 0.5548(5) 0.4892(5) 0.112(5) Uani 1 1 d .
C66 C 0.6860(6) 0.5874(5) 0.4915(6) 0.118(5) Uani 1 1 d .
C67 C 0.3978(6) 0.4546(8) 0.5421(5) 0.118(5) Uani 1 1 d .
C68 C 0.3445(5) 0.4342(7) 0.5180(6) 0.117(4) Uani 1 1 d .
C69 C 0.3382(5) 0.4257(5) 0.4618(5) 0.094(3) Uani 1 1 d .
C70 C 0.3845(4) 0.4359(4) 0.4321(4) 0.081(3) Uani 1 1 d .
C71 C 0.4364(4) 0.4586(4) 0.4585(5) 0.077(2) Uani 1 1 d .
C72 C 0.2353(9) 0.3904(8) 0.6633(7) 0.144(7) Uani 1 1 d .
C73 C 0.2853(7) 0.4011(7) 0.6631(7) 0.126(5) Uani 1 1 d .
C74 C 0.3253(4) 0.4409(6) 0.6907(5) 0.092(3) Uani 1 1 d .
C75 C 0.3178(10) 0.4795(10) 0.7227(6) 0.192(10) Uani 1 1 d .
C76 C 0.2505(6) 0.4634(8) 0.7188(5) 0.129(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O2 87.30(18) . .
O1 Cu1 N2 177.3(2) . .
O2 Cu1 N2 90.0(2) . .
O1 Cu1 N1 89.49(18) . .
O2 Cu1 N1 151.3(2) . .
N2 Cu1 N1 93.0(2) . .
O1 Cu1 N3 88.7(2) . .
O2 Cu1 N3 97.4(2) . .
N2 Cu1 N3 91.5(2) . .
N1 Cu1 N3 111.0(2) . .
O6 Cu2 O4 174.5(2) . 2_655
O6 Cu2 N4 90.3(2) . .
O4 Cu2 N4 92.5(3) 2_655 .
O6 Cu2 N6 89.5(2) . .
O4 Cu2 N6 87.4(2) 2_655 .
N4 Cu2 N6 176.5(2) . .
O6 Cu2 N5 92.3(2) . .
O4 Cu2 N5 92.4(2) 2_655 .
N4 Cu2 N5 90.9(2) . .
N6 Cu2 N5 92.6(2) . .
C23 O1 Cu1 125.8(4) . .
C31 O2 Cu1 124.6(4) . .
C28 O4 Cu2 111.0(4) . 3_665
C36 O6 Cu2 120.2(4) . .
C21 N1 C2 116.9(5) . .
C21 N1 Cu1 123.6(4) . .
C2 N1 Cu1 118.0(4) . .
C29 N2 C12 119.2(5) . .
C29 N2 Cu1 125.5(4) . .
C12 N2 Cu1 115.3(4) . .
C37 N3 C41 116.1(7) . .
C37 N3 Cu1 117.0(5) . .
C41 N3 Cu1 126.4(5) . .
C42 N4 C46 116.9(8) . .
C42 N4 Cu2 122.0(6) . .
C46 N4 Cu2 121.0(6) . .
C47 N5 C51 117.0(7) . .
C47 N5 Cu2 118.0(5) . .
C51 N5 Cu2 124.9(5) . .
C56 N6 C52 118.1(7) . .
C56 N6 Cu2 121.9(5) . .
C52 N6 Cu2 120.0(6) . .
C2 C1 C10 118.6(5) . .
C2 C1 C11 121.1(5) . .
C10 C1 C11 120.2(5) . .
C1 C2 C3 121.0(5) . .
C1 C2 N1 120.8(5) . .
C3 C2 N1 118.1(5) . .
C4 C3 C2 120.2(6) . .
C3 C4 C5 121.5(6) . .
C4 C5 C10 119.4(5) . .
C4 C5 C6 120.6(6) . .
C10 C5 C6 120.0(6) . .
C7 C6 C5 120.0(6) . .
C6 C7 C8 119.7(6) . .
C9 C8 C7 121.2(6) . .
C8 C9 C10 121.0(6) . .
C9 C10 C5 118.1(5) . .
C9 C10 C1 122.6(5) . .
C5 C10 C1 119.2(5) . .
C12 C11 C20 118.3(6) . .
C12 C11 C1 118.9(5) . .
C20 C11 C1 122.8(5) . .
C11 C12 C13 119.8(6) . .
C11 C12 N2 120.3(6) . .
C13 C12 N2 119.8(6) . .
C14 C13 C12 121.5(7) . .
C13 C14 C15 120.9(7) . .
C20 C15 C14 118.6(6) . .
C20 C15 C16 118.9(7) . .
C14 C15 C16 122.5(7) . .
C17 C16 C15 121.7(7) . .
C16 C17 C18 119.6(7) . .
C19 C18 C17 121.0(7) . .
C18 C19 C20 120.2(7) . .
C15 C20 C19 118.6(6) . .
C15 C20 C11 120.7(6) . .
C19 C20 C11 120.7(6) . .
N1 C21 C22 124.6(5) . .
C21 C22 C23 122.6(5) . .
C21 C22 C27 117.3(5) . .
C23 C22 C27 119.4(5) . .
O1 C23 C24 119.8(5) . .
O1 C23 C22 123.3(5) . .
C24 C23 C22 116.7(5) . .
C25 C24 C23 122.9(5) . .
C24 C25 C26 120.6(6) . .
C24 C25 C28 118.8(6) . .
C26 C25 C28 120.3(6) . .
C27 C26 C25 119.6(6) . .
C26 C27 C22 120.8(6) . .
O3 C28 O4 124.6(6) . .
O3 C28 C25 119.0(6) . .
O4 C28 C25 116.4(6) . .
N2 C29 C30 124.6(6) . .
C35 C30 C31 120.5(5) . .
C35 C30 C29 117.9(5) . .
C31 C30 C29 121.4(5) . .
O2 C31 C30 124.4(5) . .
O2 C31 C32 118.5(5) . .
C30 C31 C32 117.1(5) . .
C33 C32 C31 121.2(6) . .
C32 C33 C34 121.8(6) . .
C32 C33 C36 118.9(6) . .
C34 C33 C36 119.3(6) . .
C35 C34 C33 116.3(6) . .
C34 C35 C30 123.0(6) . .
O5 C36 O6 125.5(6) . .
O5 C36 C33 119.5(6) . .
O6 C36 C33 115.0(6) . .
N3 C37 C38 124.6(8) . .
C37 C38 C39 117.1(8) . .
C40 C39 C38 118.8(9) . .
C41 C40 C39 119.9(9) . .
C40 C41 N3 123.1(8) . .
N4 C42 C43 123.3(11) . .
C44 C43 C42 117.6(14) . .
C43 C44 C45 120.5(12) . .
C46 C45 C44 114.6(11) . .
C45 C46 N4 127.1(11) . .
N5 C47 C48 123.5(8) . .
C47 C48 C49 119.6(8) . .
C50 C49 C48 118.3(7) . .
C49 C50 C51 118.2(7) . .
N5 C51 C50 123.2(7) . .
N6 C52 C53 122.5(9) . .
C52 C53 C54 118.0(10) . .
C55 C54 C53 119.4(9) . .
C56 C55 C54 118.7(8) . .
N6 C56 C55 123.2(8) . .
C61 N7 C57 121.3(11) . .
C62 N8 C66 119.5(11) . .
C71 N9 C67 117.2(9) . .
C76 N10 C72 126.6(14) . .
C58 C57 N7 121.8(12) . .
C59 C58 C57 119.9(13) . .
C58 C59 C60 119.7(13) . .
C61 C60 C59 116.3(13) . .
N7 C61 C60 120.8(12) . .
N8 C62 C63 125.7(10) . .
C62 C63 C64 120.2(10) . .
C63 C64 C65 112.2(10) . .
C66 C65 C64 123.7(10) . .
C65 C66 N8 118.6(12) . .
N9 C67 C68 121.7(11) . .
C69 C68 C67 119.5(11) . .
C70 C69 C68 117.3(10) . .
C69 C70 C71 119.9(10) . .
N9 C71 C70 124.3(10) . .
C73 C72 N10 121(2) . .
C72 C73 C74 124.7(19) . .
C73 C74 C75 122.8(14) . .
C74 C75 C76 109.1(13) . .
N10 C76 C75 115.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.918(4) .
Cu1 O2 1.930(4) .
Cu1 N2 1.982(5) .
Cu1 N1 2.029(5) .
Cu1 N3 2.272(6) .
Cu2 O6 1.938(5) .
Cu2 O4 1.956(5) 2_655
Cu2 N4 2.033(7) .
Cu2 N6 2.039(7) .
Cu2 N5 2.329(6) .
O1 C23 1.279(7) .
O2 C31 1.304(7) .
O3 C28 1.223(8) .
O4 C28 1.278(8) .
O4 Cu2 1.956(4) 3_665
O5 C36 1.239(9) .
O6 C36 1.245(9) .
N1 C21 1.287(8) .
N1 C2 1.438(8) .
N2 C29 1.265(8) .
N2 C12 1.427(8) .
N3 C37 1.328(9) .
N3 C41 1.345(10) .
N4 C42 1.310(11) .
N4 C46 1.338(11) .
N5 C47 1.321(10) .
N5 C51 1.335(9) .
N6 C56 1.348(10) .
N6 C52 1.355(10) .
C1 C2 1.391(8) .
C1 C10 1.441(8) .
C1 C11 1.470(9) .
C2 C3 1.431(9) .
C3 C4 1.346(9) .
C4 C5 1.412(9) .
C5 C10 1.426(9) .
C5 C6 1.429(9) .
C6 C7 1.365(10) .
C7 C8 1.410(10) .
C8 C9 1.373(9) .
C9 C10 1.397(8) .
C11 C12 1.387(9) .
C11 C20 1.430(8) .
C12 C13 1.427(10) .
C13 C14 1.336(10) .
C14 C15 1.413(10) .
C15 C20 1.410(9) .
C15 C16 1.427(10) .
C16 C17 1.356(12) .
C17 C18 1.400(12) .
C18 C19 1.384(9) .
C19 C20 1.426(9) .
C21 C22 1.420(8) .
C22 C23 1.433(8) .
C22 C27 1.442(9) .
C23 C24 1.428(8) .
C24 C25 1.345(9) .
C25 C26 1.424(9) .
C25 C28 1.517(9) .
C26 C27 1.364(9) .
C29 C30 1.457(8) .
C30 C35 1.389(9) .
C30 C31 1.413(8) .
C31 C32 1.434(9) .
C32 C33 1.361(9) .
C33 C34 1.438(9) .
C33 C36 1.519(9) .
C34 C35 1.388(10) .
C37 C38 1.347(12) .
C38 C39 1.380(14) .
C39 C40 1.358(15) .
C40 C41 1.319(13) .
C42 C43 1.404(16) .
C43 C44 1.36(2) .
C44 C45 1.440(19) .
C45 C46 1.336(13) .
C47 C48 1.354(12) .
C48 C49 1.373(12) .
C49 C50 1.372(12) .
C50 C51 1.382(11) .
C52 C53 1.377(15) .
C53 C54 1.403(17) .
C54 C55 1.390(14) .
C55 C56 1.357(12) .
N7 C61 1.315(16) .
N7 C57 1.378(15) .
N8 C62 1.292(14) .
N8 C66 1.384(15) .
N9 C71 1.282(13) .
N9 C67 1.371(15) .
N10 C76 1.220(16) .
N10 C72 1.334(17) .
C57 C58 1.338(16) .
C58 C59 1.305(19) .
C59 C60 1.51(2) .
C60 C61 1.36(2) .
C62 C63 1.331(14) .
C63 C64 1.428(15) .
C64 C65 1.463(19) .
C65 C66 1.334(19) .
C67 C68 1.416(18) .
C68 C69 1.376(17) .
C69 C70 1.369(15) .
C70 C71 1.404(14) .
C72 C73 1.26(2) .
C73 C74 1.290(19) .
C74 C75 1.42(3) .
C75 C76 1.69(3) .
