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#$Date: 2016-03-21 19:14:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178841 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/95/4109573.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_4109573
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 H61.33 Cu2 N10 O6.67'
_chemical_formula_weight         1348.43
_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                   27.7575(15)
_cell_length_b                   27.7575(15)
_cell_length_c                   24.198(3)
_cell_measurement_temperature    153(2)
_cell_volume                     16146(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.1157
_diffrn_reflns_av_sigmaI/netI    0.1728
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50353
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.651
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             6288
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         17180
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                7840
_reflns_number_total             17180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0716812si20070309_034908.cif
_cod_data_source_block           sss2
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4109573
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 -0.77114(3) -0.72215(3) -0.68894(4) 0.0376(2) Uani 1 1 d .
Cu2 Cu -0.46717(4) -0.40763(4) -0.71413(4) 0.0461(3) Uani 1 1 d .
O1 O -0.80328(19) -0.67559(19) -0.6813(2) 0.0430(13) Uani 1 1 d .
O2 O -0.70385(19) -0.65669(19) -0.7125(2) 0.0437(13) Uani 1 1 d .
O3 O -0.9904(3) -0.6356(3) -0.6567(3) 0.0690(19) Uani 1 1 d .
O4 O -0.9220(2) -0.5921(2) -0.7170(3) 0.0549(16) Uani 1 1 d .
O5 O -0.4611(2) -0.5076(2) -0.6751(3) 0.0628(17) Uani 1 1 d .
O6 O -0.5232(2) -0.4854(2) -0.7051(2) 0.0517(15) Uani 1 1 d .
N1 N -0.8220(2) -0.7718(2) -0.6284(3) 0.0346(14) Uani 1 1 d .
N2 N -0.7354(3) -0.7679(2) -0.6984(2) 0.0381(15) Uani 1 1 d .
N3 N -0.8122(3) -0.7482(3) -0.7736(3) 0.0461(17) Uani 1 1 d .
N4 N -0.4373(3) -0.4261(3) -0.7820(3) 0.0539(19) Uani 1 1 d .
N5 N -0.5270(3) -0.3907(3) -0.7683(3) 0.0504(18) Uani 1 1 d .
N6 N -0.4931(3) -0.3898(3) -0.6433(3) 0.0569(19) Uani 1 1 d .
C1 C -0.7893(3) -0.8380(2) -0.6076(3) 0.0341(17) Uani 1 1 d .
C2 C -0.8011(3) -0.7968(3) -0.5900(3) 0.0309(16) Uani 1 1 d .
C3 C -0.7876(3) -0.7745(3) -0.5354(3) 0.0371(17) Uani 1 1 d .
H3A H -0.7964 -0.7469 -0.5245 0.045 Uiso 1 1 calc R
C4 C -0.7628(3) -0.7917(3) -0.4995(3) 0.0403(19) Uani 1 1 d .
H4A H -0.7546 -0.7766 -0.4633 0.048 Uiso 1 1 calc R
C5 C -0.7484(3) -0.8331(3) -0.5152(3) 0.0380(18) Uani 1 1 d .
C6 C -0.7190(3) -0.8485(3) -0.4783(3) 0.0384(18) Uani 1 1 d .
H6A H -0.7086 -0.8318 -0.4428 0.046 Uiso 1 1 calc R
C7 C -0.7057(3) -0.8877(3) -0.4941(4) 0.045(2) Uani 1 1 d .
H7A H -0.6871 -0.8993 -0.4691 0.054 Uiso 1 1 calc R
C8 C -0.7194(3) -0.9104(3) -0.5470(3) 0.044(2) Uani 1 1 d .
H8A H -0.7087 -0.9367 -0.5578 0.053 Uiso 1 1 calc R
C9 C -0.7477(3) -0.8965(3) -0.5839(3) 0.0382(18) Uani 1 1 d .
H9A H -0.7577 -0.9141 -0.6190 0.046 Uiso 1 1 calc R
C10 C -0.7619(3) -0.8559(2) -0.5698(3) 0.0327(17) Uani 1 1 d .
C11 C -0.8020(3) -0.8589(3) -0.6641(3) 0.0305(16) Uani 1 1 d .
C12 C -0.7717(3) -0.8254(3) -0.7070(3) 0.0376(18) Uani 1 1 d .
C13 C -0.7794(3) -0.8463(3) -0.7632(4) 0.048(2) Uani 1 1 d .
H13A H -0.7569 -0.8226 -0.7921 0.058 Uiso 1 1 calc R
C14 C -0.8184(4) -0.8992(3) -0.7742(4) 0.054(2) Uani 1 1 d .
H14A H -0.8226 -0.9130 -0.8109 0.064 Uiso 1 1 calc R
C15 C -0.8537(3) -0.9352(3) -0.7311(4) 0.043(2) Uani 1 1 d .
C16 C -0.8970(3) -0.9910(3) -0.7436(4) 0.052(2) Uani 1 1 d .
H16A H -0.9020 -1.0045 -0.7805 0.062 Uiso 1 1 calc R
C17 C -0.9302(4) -1.0238(3) -0.7033(4) 0.055(2) Uani 1 1 d .
H17A H -0.9592 -1.0603 -0.7119 0.066 Uiso 1 1 calc R
C18 C -0.9225(3) -1.0047(3) -0.6469(4) 0.053(2) Uani 1 1 d .
H18A H -0.9465 -1.0286 -0.6189 0.063 Uiso 1 1 calc R
C19 C -0.8806(3) -0.9519(3) -0.6334(3) 0.0382(18) Uani 1 1 d .
H19A H -0.8753 -0.9394 -0.5962 0.046 Uiso 1 1 calc R
C20 C -0.8443(3) -0.9153(3) -0.6774(3) 0.0343(17) Uani 1 1 d .
C21 C -0.8676(3) -0.7741(3) -0.6145(3) 0.0363(17) Uani 1 1 d .
H21A H -0.8890 -0.7997 -0.5863 0.044 Uiso 1 1 calc R
C22 C -0.8891(3) -0.7411(3) -0.6379(3) 0.0372(17) Uani 1 1 d .
C23 C -0.8541(3) -0.6912(3) -0.6683(3) 0.0390(18) Uani 1 1 d .
C24 C -0.8768(3) -0.6570(3) -0.6816(3) 0.0355(17) Uani 1 1 d .
H24A H -0.8536 -0.6229 -0.7002 0.043 Uiso 1 1 calc R
C25 C -0.9292(3) -0.6699(3) -0.6696(3) 0.0341(17) Uani 1 1 d .
C26 C -0.9646(3) -0.7215(3) -0.6401(4) 0.050(2) Uani 1 1 d .
H26A H -1.0017 -0.7316 -0.6309 0.060 Uiso 1 1 calc R
C27 C -0.9441(3) -0.7550(3) -0.6258(3) 0.0425(19) Uani 1 1 d .
H27A H -0.9676 -0.7889 -0.6070 0.051 Uiso 1 1 calc R
C28 C -0.9483(3) -0.6291(3) -0.6809(4) 0.044(2) Uani 1 1 d .
C29 C -0.6813(3) -0.7490(3) -0.6975(3) 0.0409(19) Uani 1 1 d .
H29A H -0.6687 -0.7751 -0.6997 0.049 Uiso 1 1 calc R
C30 C -0.6399(3) -0.6897(3) -0.6933(3) 0.0364(18) Uani 1 1 d .
C31 C -0.6537(3) -0.6485(3) -0.7030(3) 0.0391(18) Uani 1 1 d .
C32 C -0.6082(3) -0.5925(3) -0.7027(3) 0.044(2) Uani 1 1 d .
H32A H -0.6152 -0.5630 -0.7106 0.053 Uiso 1 1 calc R
C33 C -0.5561(3) -0.5805(3) -0.6917(3) 0.0415(19) Uani 1 1 d .
C34 C -0.5421(3) -0.6226(3) -0.6811(4) 0.050(2) Uani 1 1 d .
H34A H -0.5052 -0.6138 -0.6728 0.060 Uiso 1 1 calc R
C35 C -0.5857(3) -0.6769(3) -0.6836(3) 0.0404(18) Uani 1 1 d .
H35A H -0.5780 -0.7064 -0.6785 0.048 Uiso 1 1 calc R
C36 C -0.5092(3) -0.5197(3) -0.6899(4) 0.045(2) Uani 1 1 d .
C37 C -0.7810(4) -0.7259(3) -0.8184(4) 0.049(2) Uani 1 1 d .
H37A H -0.7421 -0.7030 -0.8129 0.058 Uiso 1 1 calc R
C38 C -0.7986(5) -0.7324(4) -0.8679(5) 0.074(3) Uani 1 1 d .
H38A H -0.7733 -0.7159 -0.8977 0.089 Uiso 1 1 calc R
C39 C -0.8560(5) -0.7643(5) -0.8777(5) 0.085(3) Uani 1 1 d .
H39A H -0.8710 -0.7687 -0.9139 0.102 Uiso 1 1 calc R
C40 C -0.8884(5) -0.7880(6) -0.8343(5) 0.093(4) Uani 1 1 d .
H40A H -0.9272 -0.8124 -0.8395 0.112 Uiso 1 1 calc R
C41 C -0.8678(4) -0.7784(4) -0.7845(4) 0.064(3) Uani 1 1 d .
H41A H -0.8928 -0.7932 -0.7542 0.077 Uiso 1 1 calc R
C42 C -0.3856(4) -0.3974(5) -0.7979(4) 0.076(3) Uani 1 1 d .
H42A H -0.3592 -0.3681 -0.7752 0.092 Uiso 1 1 calc R
C43 C -0.3687(6) -0.4091(7) -0.8472(7) 0.116(5) Uani 1 1 d .
H43A H -0.3312 -0.3853 -0.8584 0.139 Uiso 1 1 calc R
C44 C -0.4023(7) -0.4529(7) -0.8812(5) 0.100(4) Uani 1 1 d .
H44A H -0.3896 -0.4611 -0.9145 0.120 Uiso 1 1 calc R
C45 C -0.4561(6) -0.4837(5) -0.8623(4) 0.073(3) Uani 1 1 d .
H45A H -0.4828 -0.5152 -0.8824 0.088 Uiso 1 1 calc R
C46 C -0.4707(5) -0.4684(5) -0.8139(4) 0.080(3) Uani 1 1 d .
H46A H -0.5082 -0.4903 -0.8022 0.096 Uiso 1 1 calc R
C47 C -0.5045(4) -0.3422(4) -0.7945(4) 0.068(3) Uani 1 1 d .
H47A H -0.4652 -0.3187 -0.7928 0.081 Uiso 1 1 calc R
C48 C -0.5343(4) -0.3248(4) -0.8233(4) 0.073(3) Uani 1 1 d .
H48A H -0.5164 -0.2891 -0.8401 0.087 Uiso 1 1 calc R
C49 C -0.5930(4) -0.3604(4) -0.8286(4) 0.069(3) Uani 1 1 d .
H49A H -0.6153 -0.3492 -0.8483 0.083 Uiso 1 1 calc R
C50 C -0.6164(4) -0.4134(4) -0.8029(4) 0.063(3) Uani 1 1 d .
H50A H -0.6549 -0.4397 -0.8065 0.076 Uiso 1 1 calc R
C51 C -0.5819(4) -0.4257(4) -0.7728(4) 0.064(3) Uani 1 1 d .
H51A H -0.5977 -0.4605 -0.7543 0.077 Uiso 1 1 calc R
C52 C -0.5046(5) -0.3481(5) -0.6411(4) 0.074(3) Uani 1 1 d .
H52A H -0.5004 -0.3278 -0.6741 0.089 Uiso 1 1 calc R
C53 C -0.5226(6) -0.3321(6) -0.5929(6) 0.103(4) Uani 1 1 d .
H53A H -0.5295 -0.3018 -0.5928 0.124 Uiso 1 1 calc R
C54 C -0.5292(5) -0.3631(5) -0.5465(5) 0.089(4) Uani 1 1 d .
H54A H -0.5425 -0.3554 -0.5134 0.106 Uiso 1 1 calc R
C55 C -0.5160(4) -0.4081(4) -0.5475(4) 0.066(3) Uani 1 1 d .
H55A H -0.5183 -0.4286 -0.5152 0.079 Uiso 1 1 calc R
C56 C -0.5009(4) -0.4186(4) -0.5955(4) 0.059(2) Uani 1 1 d .
H56A H -0.4947 -0.4493 -0.5969 0.071 Uiso 1 1 calc R
N7 N -0.7066(5) -0.4525(5) -0.6921(5) 0.105(3) Uani 1 1 d .
N8 N -0.7077(5) -0.6314(4) -0.5274(5) 0.103(3) Uani 1 1 d .
N9 N -0.4425(4) -0.4665(4) -0.5123(4) 0.082(3) Uani 1 1 d .
N10 N -0.2183(5) -0.4201(5) -0.6963(5) 0.098(3) Uani 1 1 d .
C57 C -0.7300(4) -0.5065(5) -0.7045(5) 0.078(3) Uani 1 1 d .
H57A H -0.7561 -0.5216 -0.7338 0.094 Uiso 1 1 calc R
C58 C -0.7172(5) -0.5383(4) -0.6769(5) 0.082(3) Uani 1 1 d .
H58A H -0.7358 -0.5769 -0.6856 0.098 Uiso 1 1 calc R
C59 C -0.6786(5) -0.5195(6) -0.6361(7) 0.107(5) Uani 1 1 d .
H59A H -0.6696 -0.5443 -0.6179 0.128 Uiso 1 1 calc R
C60 C -0.6524(7) -0.4645(7) -0.6213(8) 0.147(7) Uani 1 1 d .
H60A H -0.6262 -0.4505 -0.5919 0.176 Uiso 1 1 calc R
C61 C -0.6661(6) -0.4298(5) -0.6513(6) 0.108(4) Uani 1 1 d .
H61A H -0.6477 -0.3910 -0.6439 0.130 Uiso 1 1 calc R
C62 C -0.6745(5) -0.6401(4) -0.5592(5) 0.085(4) Uani 1 1 d .
H62A H -0.6915 -0.6703 -0.5844 0.102 Uiso 1 1 calc R
C63 C -0.6169(5) -0.6094(4) -0.5595(5) 0.080(3) Uani 1 1 d .
H63A H -0.5950 -0.6184 -0.5828 0.096 Uiso 1 1 calc R
C64 C -0.5924(5) -0.5623(5) -0.5216(6) 0.090(4) Uani 1 1 d .
H64A H -0.5533 -0.5383 -0.5195 0.108 Uiso 1 1 calc R
C65 C -0.6286(7) -0.5539(5) -0.4886(5) 0.100(5) Uani 1 1 d .
H65A H -0.6140 -0.5234 -0.4637 0.120 Uiso 1 1 calc R
C66 C -0.6797(9) -0.5859(6) -0.4912(6) 0.129(6) Uani 1 1 d .
H66A H -0.7021 -0.5789 -0.4664 0.155 Uiso 1 1 calc R
C67 C -0.3972(6) -0.4509(7) -0.5402(6) 0.112(5) Uani 1 1 d .
H67A H -0.4006 -0.4539 -0.5793 0.134 Uiso 1 1 calc R
C68 C -0.3450(6) -0.4305(8) -0.5185(7) 0.133(6) Uani 1 1 d .
H68A H -0.3142 -0.4219 -0.5418 0.160 Uiso 1 1 calc R
C69 C -0.3379(5) -0.4226(5) -0.4629(6) 0.091(4) Uani 1 1 d .
H69A H -0.3025 -0.4079 -0.4459 0.109 Uiso 1 1 calc R
C70 C -0.3842(5) -0.4371(4) -0.4339(5) 0.080(3) Uani 1 1 d .
H70A H -0.3826 -0.4325 -0.3949 0.096 Uiso 1 1 calc R
C71 C -0.4351(5) -0.4592(4) -0.4618(6) 0.081(3) Uani 1 1 d .
H71A H -0.4671 -0.4696 -0.4398 0.097 Uiso 1 1 calc R
C72 C -0.2331(7) -0.3902(7) -0.6658(7) 0.127(5) Uiso 1 1 d D
H72 H -0.2051 -0.3599 -0.6446 0.152 Uiso 1 1 calc R
C73 C -0.2849(6) -0.4003(6) -0.6632(6) 0.121(5) Uiso 1 1 d D
H73 H -0.2935 -0.3766 -0.6415 0.145 Uiso 1 1 calc R
C74 C -0.3255(5) -0.4433(5) -0.6908(5) 0.090(3) Uiso 1 1 d D
H74 H -0.3633 -0.4512 -0.6896 0.108 Uiso 1 1 calc R
C75 C -0.3109(7) -0.4749(8) -0.7201(8) 0.161(7) Uiso 1 1 d D
H75 H -0.3378 -0.5049 -0.7425 0.194 Uiso 1 1 calc R
C76 C -0.2542(7) -0.4632(8) -0.7177(7) 0.132(6) Uiso 1 1 d D
H76 H -0.2445 -0.4891 -0.7330 0.158 Uiso 1 1 calc R
O7 O -0.3979(7) -0.4322(7) -0.6717(7) 0.095(5) Uiso 0.50 1 d P
O8 O -0.6667 -0.3333 -0.7450(11) 0.087(8) Uiso 0.50 3 d SP
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 87.20(19) . .
O1 Cu1 N2 177.8(2) . .
O2 Cu1 N2 90.6(2) . .
O1 Cu1 N1 89.3(2) . .
O2 Cu1 N1 150.8(2) . .
N2 Cu1 N1 92.8(2) . .
O1 Cu1 N3 88.5(2) . .
O2 Cu1 N3 97.4(2) . .
N2 Cu1 N3 91.3(2) . .
N1 Cu1 N3 111.5(2) . .
O6 Cu2 O4 174.9(3) . 2_455
O6 Cu2 N6 89.6(3) . .
O4 Cu2 N6 88.0(3) 2_455 .
O6 Cu2 N4 90.6(3) . .
O4 Cu2 N4 91.5(3) 2_455 .
N6 Cu2 N4 176.0(3) . .
O6 Cu2 N5 91.9(2) . .
O4 Cu2 N5 92.8(2) 2_455 .
N6 Cu2 N5 92.9(3) . .
N4 Cu2 N5 91.0(3) . .
C23 O1 Cu1 126.7(4) . .
C31 O2 Cu1 123.6(4) . .
C28 O4 Cu2 111.8(5) . 3_445
C36 O6 Cu2 119.9(5) . .
C21 N1 C2 115.7(6) . .
C21 N1 Cu1 124.1(5) . .
C2 N1 Cu1 118.8(4) . .
C29 N2 C12 118.4(6) . .
C29 N2 Cu1 125.4(5) . .
C12 N2 Cu1 116.1(5) . .
C37 N3 C41 113.6(8) . .
C37 N3 Cu1 118.6(6) . .
C41 N3 Cu1 127.0(6) . .
C42 N4 C46 116.1(10) . .
C42 N4 Cu2 123.4(7) . .
C46 N4 Cu2 120.4(7) . .
C47 N5 C51 119.0(7) . .
C47 N5 Cu2 116.7(6) . .
C51 N5 Cu2 124.3(6) . .
C52 N6 C56 115.8(8) . .
C52 N6 Cu2 120.8(6) . .
C56 N6 Cu2 123.4(6) . .
C2 C1 C10 118.1(7) . .
C2 C1 C11 120.0(6) . .
C10 C1 C11 121.7(6) . .
C1 C2 C3 121.1(6) . .
C1 C2 N1 120.7(7) . .
C3 C2 N1 117.9(6) . .
C4 C3 C2 121.2(7) . .
C3 C4 C5 120.7(7) . .
C6 C5 C10 120.9(6) . .
C6 C5 C4 120.4(7) . .
C10 C5 C4 118.6(6) . .
C7 C6 C5 119.4(7) . .
C6 C7 C8 119.8(7) . .
C9 C8 C7 122.5(7) . .
C8 C9 C10 119.9(7) . .
C9 C10 C1 122.3(7) . .
C9 C10 C5 117.4(6) . .
C1 C10 C5 120.3(6) . .
C12 C11 C20 117.2(7) . .
C12 C11 C1 119.8(6) . .
C20 C11 C1 123.0(6) . .
C11 C12 N2 120.3(7) . .
C11 C12 C13 121.5(7) . .
N2 C12 C13 118.0(6) . .
C14 C13 C12 120.0(7) . .
C13 C14 C15 120.7(8) . .
C20 C15 C14 118.5(7) . .
C20 C15 C16 121.0(8) . .
C14 C15 C16 120.5(8) . .
C17 C16 C15 119.9(8) . .
C16 C17 C18 120.9(7) . .
C19 C18 C17 120.5(8) . .
C18 C19 C20 119.0(8) . .
C15 C20 C11 122.0(7) . .
C15 C20 C19 118.5(7) . .
C11 C20 C19 119.4(7) . .
N1 C21 C22 125.5(7) . .
C27 C22 C23 119.3(6) . .
C27 C22 C21 118.9(6) . .
C23 C22 C21 121.4(6) . .
O1 C23 C24 119.8(6) . .
O1 C23 C22 123.2(6) . .
C24 C23 C22 116.9(6) . .
C25 C24 C23 123.8(7) . .
C24 C25 C26 118.5(6) . .
C24 C25 C28 120.3(6) . .
C26 C25 C28 120.9(6) . .
C27 C26 C25 119.5(7) . .
C26 C27 C22 122.0(7) . .
O3 C28 O4 124.3(7) . .
O3 C28 C25 118.0(7) . .
O4 C28 C25 117.5(6) . .
N2 C29 C30 123.0(7) . .
C35 C30 C31 121.8(6) . .
C35 C30 C29 116.3(6) . .
C31 C30 C29 121.7(6) . .
O2 C31 C30 126.1(6) . .
O2 C31 C32 118.2(6) . .
C30 C31 C32 115.8(6) . .
C33 C32 C31 121.9(7) . .
C32 C33 C34 122.2(7) . .
C32 C33 C36 119.8(7) . .
C34 C33 C36 117.9(7) . .
C35 C34 C33 116.0(7) . .
C30 C35 C34 122.1(6) . .
O6 C36 O5 125.1(7) . .
O6 C36 C33 114.4(7) . .
O5 C36 C33 120.4(7) . .
C38 C37 N3 125.9(9) . .
C37 C38 C39 119.0(10) . .
C40 C39 C38 117.0(10) . .
C41 C40 C39 120.8(11) . .
C40 C41 N3 123.5(10) . .
N4 C42 C43 120.8(11) . .
C44 C43 C42 124.4(13) . .
C43 C44 C45 113.4(11) . .
C46 C45 C44 119.1(12) . .
N4 C46 C45 126.1(12) . .
N5 C47 C48 123.4(9) . .
C47 C48 C49 119.5(9) . .
C50 C49 C48 116.8(8) . .
C51 C50 C49 118.4(8) . .
N5 C51 C50 122.9(8) . .
N6 C52 C53 124.8(10) . .
C54 C53 C52 115.6(11) . .
C53 C54 C55 120.7(10) . .
C56 C55 C54 116.5(10) . .
C55 C56 N6 126.5(9) . .
C57 N7 C61 119.9(11) . .
C62 N8 C66 113.9(12) . .
C71 N9 C67 113.8(11) . .
C76 N10 C72 119.7(15) . .
C58 C57 N7 120.4(12) . .
C57 C58 C59 123.2(11) . .
C58 C59 C60 119.8(12) . .
C59 C60 C61 117.0(13) . .
N7 C61 C60 119.6(12) . .
N8 C62 C63 126.2(11) . .
C62 C63 C64 115.3(11) . .
C65 C64 C63 117.3(10) . .
C66 C65 C64 120.9(12) . .
C65 C66 N8 126.3(14) . .
N9 C67 C68 126.0(13) . .
C69 C68 C67 118.9(12) . .
C70 C69 C68 115.6(12) . .
C69 C70 C71 118.9(12) . .
N9 C71 C70 126.7(12) . .
N10 C72 C73 122.8(16) . .
C72 C73 C74 120.3(16) . .
C75 C74 C73 117.0(15) . .
C74 C75 C76 119.0(18) . .
N10 C76 C75 120.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.911(5) .
Cu1 O2 1.929(5) .
Cu1 N2 1.976(6) .
Cu1 N1 2.023(6) .
Cu1 N3 2.278(7) .
Cu2 O6 1.942(5) .
Cu2 O4 1.954(5) 2_455
Cu2 N6 2.015(8) .
Cu2 N4 2.018(8) .
Cu2 N5 2.340(7) .
O1 C23 1.292(8) .
O2 C31 1.315(8) .
O3 C28 1.238(9) .
O4 C28 1.265(9) .
O4 Cu2 1.954(5) 3_445
O5 C36 1.254(10) .
O6 C36 1.249(9) .
N1 C21 1.280(9) .
N1 C2 1.444(8) .
N2 C29 1.321(9) .
N2 C12 1.414(9) .
N3 C37 1.331(10) .
N3 C41 1.365(11) .
N4 C42 1.304(12) .
N4 C46 1.320(13) .
N5 C47 1.327(11) .
N5 C51 1.341(10) .
N6 C52 1.348(12) .
N6 C56 1.359(11) .
C1 C2 1.403(9) .
C1 C10 1.428(10) .
C1 C11 1.458(10) .
C2 C3 1.427(10) .
C3 C4 1.335(10) .
C4 C5 1.445(10) .
C5 C6 1.413(10) .
C5 C10 1.431(10) .
C6 C7 1.366(10) .
C7 C8 1.394(11) .
C8 C9 1.368(11) .
C9 C10 1.408(9) .
C11 C12 1.368(10) .
C11 C20 1.447(9) .
C12 C13 1.450(11) .
C13 C14 1.346(11) .
C14 C15 1.438(11) .
C15 C20 1.384(10) .
C15 C16 1.441(11) .
C16 C17 1.339(12) .
C17 C18 1.440(13) .
C18 C19 1.379(10) .
C19 C20 1.469(10) .
C21 C22 1.435(10) .
C22 C27 1.406(10) .
C22 C23 1.434(9) .
C23 C24 1.414(10) .
C24 C25 1.344(9) .
C25 C26 1.456(10) .
C25 C28 1.497(10) .
C26 C27 1.354(10) .
C29 C30 1.466(9) .
C30 C35 1.381(10) .
C30 C31 1.396(10) .
C31 C32 1.430(10) .
C32 C33 1.338(10) .
C33 C34 1.425(10) .
C33 C36 1.533(10) .
C34 C35 1.385(10) .
C37 C38 1.272(13) .
C38 C39 1.404(15) .
C39 C40 1.324(16) .
C40 C41 1.304(14) .
C42 C43 1.380(17) .
C43 C44 1.375(19) .
C44 C45 1.376(17) .
C45 C46 1.375(14) .
C47 C48 1.343(12) .
C48 C49 1.428(13) .
C49 C50 1.419(13) .
C50 C51 1.376(12) .
C52 C53 1.424(16) .
C53 C54 1.370(17) .
C54 C55 1.466(15) .
C55 C56 1.316(12) .
N7 C57 1.336(14) .
N7 C61 1.388(15) .
N8 C62 1.314(14) .
N8 C66 1.409(17) .
N9 C71 1.238(14) .
N9 C67 1.296(15) .
N10 C76 1.225(17) .
N10 C72 1.319(18) .
C57 C58 1.290(15) .
C58 C59 1.356(16) .
C59 C60 1.371(18) .
C60 C61 1.400(19) .
C62 C63 1.384(15) .
C63 C64 1.457(17) .
C64 C65 1.391(18) .
C65 C66 1.24(2) .
C67 C68 1.370(17) .
C68 C69 1.360(17) .
C69 C70 1.337(15) .
C70 C71 1.401(15) .
C72 C73 1.323(13) .
C73 C74 1.340(13) .
C74 C75 1.339(13) .
C75 C76 1.441(14) .
