#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210044.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_7210044
loop_
_publ_author_name
'Yang, Yan'
'Du, Peng'
'Yang, Jin'
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
_publ_section_title
;
 A series of Cu(ii) and Cd(ii) coordination polymers constructed by
 3,5-dinitrosalicylic acid and flexible bis(triazole) ligands containing
 different spacers
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4357
_journal_paper_doi               10.1039/c3ce00034f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C42 H30 Cu4 N20 O29'
_chemical_formula_sum            'C42 H30 Cu4 N20 O29'
_chemical_formula_weight         1532.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7724(3)
_cell_length_b                   21.0412(5)
_cell_length_c                   16.7687(5)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2123
_cell_measurement_theta_min      2.8984
_cell_volume                     5524.6(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.6400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                5117
_reflns_number_total             10014
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce00034f.txt
_cod_data_source_block           Compound-2
_cod_database_code               7210044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.36858(3) 0.23621(2) 0.86913(4) 0.03787(16) Uani 1 1 d . . .
Cu2 Cu 0.49988(3) 0.11328(2) 0.70198(3) 0.03591(15) Uani 1 1 d . . .
Cu3 Cu 0.38630(3) 0.27852(3) 0.56226(4) 0.04891(18) Uani 1 1 d . . .
Cu4 Cu 0.52598(3) 0.38751(2) 0.74677(4) 0.03721(16) Uani 1 1 d . . .
C1 C 0.2538(3) 0.1341(2) 0.9128(4) 0.0625(17) Uani 1 1 d . A .
H1 H 0.2056 0.1556 0.8895 0.075 Uiso 1 1 calc R . .
C2 C 0.3798(3) 0.1120(2) 0.9528(3) 0.0552(14) Uani 1 1 d . . .
H2 H 0.4390 0.1135 0.9632 0.066 Uiso 1 1 calc R . .
C3 C 0.3608(5) -0.0055(3) 0.9925(6) 0.073(3) Uani 0.648(5) 1 d P A 1
H3A H 0.3242 -0.0344 0.9589 0.087 Uiso 0.648(5) 1 calc PR A 1
H3B H 0.4189 -0.0117 0.9807 0.087 Uiso 0.648(5) 1 calc PR A 1
C4 C 0.3559(6) -0.0205(4) 1.0774(6) 0.076(3) Uani 0.648(5) 1 d PU A 1
H4A H 0.3942 0.0075 1.1105 0.091 Uiso 0.648(5) 1 calc PR A 1
H4B H 0.3758 -0.0637 1.0877 0.091 Uiso 0.648(5) 1 calc PR A 1
C5 C 0.2639(8) -0.0142(4) 1.1040(6) 0.070(3) Uani 0.648(5) 1 d P A 1
H5A H 0.2438 0.0285 1.0905 0.084 Uiso 0.648(5) 1 calc PR A 1
H5B H 0.2697 -0.0176 1.1621 0.084 Uiso 0.648(5) 1 calc PR A 1
C3' C 0.1813(8) 0.0403(6) 0.9475(9) 0.052(4) Uani 0.352(5) 1 d PU A 2
H3'1 H 0.1928 -0.0026 0.9305 0.063 Uiso 0.352(5) 1 calc PR A 2
H3'2 H 0.1338 0.0572 0.9117 0.063 Uiso 0.352(5) 1 calc PR A 2
C4' C 0.1605(8) 0.0399(5) 1.0306(9) 0.050(5) Uani 0.352(5) 1 d P A 2
H4'1 H 0.1735 0.0816 1.0536 0.060 Uiso 0.352(5) 1 calc PR A 2
H4'2 H 0.0995 0.0334 1.0292 0.060 Uiso 0.352(5) 1 calc PR A 2
C5' C 0.2025(10) -0.0056(8) 1.0818(11) 0.044(4) Uani 0.352(5) 1 d PU A 2
H5'1 H 0.2634 0.0015 1.0826 0.052 Uiso 0.352(5) 1 calc PR A 2
H5'2 H 0.1887 0.0030 1.1355 0.052 Uiso 0.352(5) 1 calc PR A 2
C6 C 0.0764(4) -0.1230(4) 1.0557(4) 0.112(2) Uani 1 1 d U A .
H6 H 0.0238 -0.1403 1.0634 0.134 Uiso 1 1 calc R . .
C7 C 0.1993(4) -0.1126(2) 1.0206(3) 0.0623(15) Uani 1 1 d U A .
H7 H 0.2492 -0.1205 0.9980 0.075 Uiso 1 1 calc R . .
C8 C 0.5258(3) 0.0992(2) 0.5275(3) 0.0481(13) Uani 1 1 d . . .
H8 H 0.4880 0.1319 0.5109 0.058 Uiso 1 1 calc R . .
C9 C 0.5963(3) 0.0326(2) 0.5992(3) 0.0408(12) Uani 1 1 d . . .
H9 H 0.6196 0.0079 0.6424 0.049 Uiso 1 1 calc R . .
C10 C 0.6774(3) -0.0151(2) 0.4955(3) 0.0523(14) Uani 1 1 d . . .
H10A H 0.6461 -0.0409 0.4540 0.063 Uiso 1 1 calc R . .
H10B H 0.7012 -0.0434 0.5381 0.063 Uiso 1 1 calc R . .
C11 C 0.7487(3) 0.0171(2) 0.4613(3) 0.0647(16) Uani 1 1 d . . .
H11A H 0.7703 -0.0117 0.4233 0.078 Uiso 1 1 calc R . .
H11B H 0.7257 0.0539 0.4314 0.078 Uiso 1 1 calc R . .
C12 C 0.8215(3) 0.0383(2) 0.5188(3) 0.0623(16) Uani 1 1 d . . .
H12A H 0.8583 0.0651 0.4908 0.075 Uiso 1 1 calc R . .
H12B H 0.8000 0.0638 0.5601 0.075 Uiso 1 1 calc R . .
C13 C 0.9558(3) -0.0909(2) 0.5718(4) 0.0527(15) Uani 1 1 d . . .
H13 H 0.9918 -0.1241 0.5614 0.063 Uiso 1 1 calc R . .
C14 C 0.8854(3) -0.0275(2) 0.6341(4) 0.0492(14) Uani 1 1 d . . .
H14 H 0.8612 -0.0059 0.6741 0.059 Uiso 1 1 calc R . .
C15 C 0.6122(2) 0.19983(17) 0.8361(2) 0.0265(10) Uani 1 1 d . . .
C16 C 0.6559(3) 0.16000(19) 0.7854(3) 0.0321(11) Uani 1 1 d . . .
C17 C 0.7443(2) 0.17250(19) 0.7854(3) 0.0318(11) Uani 1 1 d . . .
C18 C 0.7872(3) 0.2200(2) 0.8269(3) 0.0389(12) Uani 1 1 d . . .
H18 H 0.8449 0.2272 0.8235 0.047 Uiso 1 1 calc R . .
C19 C 0.7420(3) 0.25741(19) 0.8745(3) 0.0349(12) Uani 1 1 d . . .
C20 C 0.6570(3) 0.24756(18) 0.8793(3) 0.0329(12) Uani 1 1 d . . .
H20 H 0.6288 0.2736 0.9124 0.039 Uiso 1 1 calc R . .
C21 C 0.5206(3) 0.19310(19) 0.8434(3) 0.0331(12) Uani 1 1 d . . .
C22 C 0.2594(2) 0.17995(18) 0.6398(3) 0.0313(11) Uani 1 1 d . . .
C23 C 0.2248(2) 0.23914(19) 0.6077(3) 0.0330(11) Uani 1 1 d . . .
C24 C 0.1349(2) 0.24805(19) 0.6127(3) 0.0380(13) Uani 1 1 d . . .
C25 C 0.0862(3) 0.2032(2) 0.6423(3) 0.0647(17) Uani 1 1 d . . .
H25 H 0.0281 0.2100 0.6438 0.078 Uiso 1 1 calc R . .
C26 C 0.1240(3) 0.1472(2) 0.6704(4) 0.073(2) Uani 1 1 d . . .
C27 C 0.2095(3) 0.1370(2) 0.6714(3) 0.0532(15) Uani 1 1 d . . .
H27 H 0.2337 0.0999 0.6941 0.064 Uiso 1 1 calc R . .
C28 C 0.3515(3) 0.1638(2) 0.6433(3) 0.0373(12) Uani 1 1 d . . .
C29 C 0.6375(2) 0.30463(18) 0.6276(3) 0.0307(11) Uani 1 1 d . . .
C30 C 0.6816(3) 0.34511(18) 0.6858(3) 0.0323(11) Uani 1 1 d . . .
C31 C 0.7729(2) 0.34485(19) 0.6862(3) 0.0322(11) Uani 1 1 d . . .
C32 C 0.8155(3) 0.3063(2) 0.6390(3) 0.0421(13) Uani 1 1 d . . .
H32 H 0.8747 0.3078 0.6417 0.051 Uiso 1 1 calc R . .
C33 C 0.7689(3) 0.2654(2) 0.5877(3) 0.0399(12) Uani 1 1 d . . .
C34 C 0.6808(3) 0.26510(19) 0.5818(3) 0.0384(12) Uani 1 1 d . . .
H34 H 0.6502 0.2374 0.5460 0.046 Uiso 1 1 calc R . .
C35 C 0.5432(3) 0.3035(2) 0.6112(3) 0.0395(12) Uani 1 1 d . . .
C36 C 0.2712(2) 0.36074(18) 0.7850(3) 0.0271(11) Uani 1 1 d . . .
C37 C 0.2213(2) 0.3101(2) 0.8122(3) 0.0351(12) Uani 1 1 d . . .
C38 C 0.1314(2) 0.3232(2) 0.8109(3) 0.0378(12) Uani 1 1 d . . .
C39 C 0.0963(3) 0.3799(2) 0.7862(3) 0.0409(12) Uani 1 1 d . . .
H39 H 0.0382 0.3869 0.7871 0.049 Uiso 1 1 calc R . .
C40 C 0.1468(3) 0.42727(19) 0.7597(3) 0.0366(12) Uani 1 1 d . . .
C41 C 0.2335(2) 0.41752(19) 0.7587(3) 0.0344(12) Uani 1 1 d . . .
H41 H 0.2668 0.4495 0.7401 0.041 Uiso 1 1 calc R . .
C42 C 0.3645(3) 0.3551(2) 0.7848(3) 0.0358(12) Uani 1 1 d . . .
N1 N 0.3331(2) 0.15742(15) 0.9173(2) 0.0382(10) Uani 1 1 d . . .
N2 N 0.2516(3) 0.0773(2) 0.9451(3) 0.0607(13) Uani 1 1 d . . .
N3 N 0.3333(3) 0.06353(17) 0.9723(3) 0.0598(13) Uani 1 1 d . A .
N4 N 0.1891(4) -0.0634(2) 1.0682(3) 0.0899(16) Uani 1 1 d U . .
N5 N 0.1084(4) -0.0693(3) 1.0891(4) 0.122(2) Uani 1 1 d U A .
N6 N 0.1314(3) -0.1487(2) 1.0090(3) 0.0637(13) Uani 1 1 d . . .
N7 N 0.5364(2) 0.07709(15) 0.6036(2) 0.0364(9) Uani 1 1 d . . .
N8 N 0.5731(2) 0.07095(18) 0.4787(2) 0.0517(11) Uani 1 1 d . . .
N9 N 0.6176(2) 0.02838(16) 0.5278(3) 0.0361(10) Uani 1 1 d . . .
N10 N 0.8726(2) -0.01449(18) 0.5575(3) 0.0519(12) Uani 1 1 d . . .
N11 N 0.9175(3) -0.0545(2) 0.5151(3) 0.0599(12) Uani 1 1 d . . .
N12 N 0.9387(2) -0.07644(17) 0.6457(3) 0.0422(10) Uani 1 1 d . . .
N13 N 0.7907(2) 0.1326(2) 0.7323(3) 0.0510(12) Uani 1 1 d . . .
N14 N 0.7866(3) 0.30710(18) 0.9241(3) 0.0523(12) Uani 1 1 d . . .
N15 N 0.0944(2) 0.30794(18) 0.5861(3) 0.0471(11) Uani 1 1 d . . .
N16 N 0.0831(14) 0.1049(13) 0.7276(18) 0.105(9) Uani 0.50 1 d P . .
N16' N 0.0619(11) 0.0939(9) 0.6834(15) 0.088(8) Uani 0.50 1 d P . .
N17 N 0.8229(3) 0.3873(2) 0.7401(3) 0.0580(13) Uani 1 1 d U . .
N18 N 0.8122(3) 0.2219(2) 0.5389(3) 0.0542(12) Uani 1 1 d . . .
N19 N 0.0734(3) 0.2749(2) 0.8352(3) 0.0599(13) Uani 1 1 d . . .
N20 N 0.1090(3) 0.48751(18) 0.7328(3) 0.0473(11) Uani 1 1 d . . .
O1 O 0.49078(16) 0.22116(12) 0.89994(19) 0.0360(8) Uani 1 1 d . . .
O2 O 0.47224(16) 0.16121(13) 0.79253(18) 0.0400(8) Uani 1 1 d . . .
O3 O 0.61852(15) 0.11517(13) 0.74190(19) 0.0437(8) Uani 1 1 d . . .
O4 O 0.7798(2) 0.07829(19) 0.7291(3) 0.0918(15) Uani 1 1 d . . .
O5 O 0.8435(3) 0.15932(19) 0.6976(3) 0.1085(17) Uani 1 1 d . . .
O6 O 0.8655(2) 0.30561(16) 0.9341(2) 0.0777(12) Uani 1 1 d . . .
O7 O 0.7433(2) 0.34590(15) 0.9557(2) 0.0635(10) Uani 1 1 d . . .
O8 O 0.37578(16) 0.10933(13) 0.66763(18) 0.0416(8) Uani 1 1 d . . .
O9 O 0.40545(17) 0.20351(14) 0.6238(2) 0.0507(9) Uani 1 1 d . . .
O10 O 0.26843(16) 0.28134(13) 0.57649(19) 0.0469(9) Uani 1 1 d . . .
O11 O 0.1240(2) 0.34248(16) 0.5406(3) 0.0838(14) Uani 1 1 d . . .
O12 O 0.0283(2) 0.32160(15) 0.6130(3) 0.0808(13) Uani 1 1 d . . .
O13 O 0.0054(6) 0.1187(5) 0.7351(8) 0.113(3) Uani 0.50 1 d PU . .
O13' O -0.0113(6) 0.0975(4) 0.6597(7) 0.098(3) Uani 0.50 1 d PU . .
O14 O 0.1150(13) 0.0586(12) 0.7563(12) 0.089(5) Uani 0.50 1 d P . .
O14' O 0.0957(15) 0.0451(11) 0.7081(17) 0.148(10) Uani 0.50 1 d P . .
O15 O 0.50903(17) 0.27514(15) 0.5500(2) 0.0542(9) Uani 1 1 d . . .
O16 O 0.49640(17) 0.33125(13) 0.6579(2) 0.0456(9) Uani 1 1 d . . .
O17 O 0.64607(16) 0.38157(13) 0.7326(2) 0.0481(9) Uani 1 1 d . . .
O18 O 0.8025(3) 0.4075(2) 0.7967(3) 0.126(2) Uani 1 1 d U . .
O19 O 0.8867(3) 0.4094(2) 0.7168(3) 0.144(2) Uani 1 1 d U . .
O20 O 0.8877(2) 0.22745(16) 0.5360(2) 0.0757(12) Uani 1 1 d . . .
O21 O 0.7686(3) 0.18092(19) 0.5015(2) 0.0810(13) Uani 1 1 d . . .
O22 O 0.40280(15) 0.39930(12) 0.75307(18) 0.0399(8) Uani 1 1 d . . .
O23 O 0.40673(16) 0.30911(13) 0.8188(2) 0.0476(9) Uani 1 1 d . . .
O24 O 0.25154(16) 0.25570(12) 0.8365(2) 0.0464(9) Uani 1 1 d . . .
O25 O 0.0971(2) 0.2317(2) 0.8725(3) 0.132(2) Uani 1 1 d . . .
O26 O 0.0001(3) 0.2783(2) 0.8101(4) 0.152(2) Uani 1 1 d . . .
O27 O 0.0361(2) 0.49917(13) 0.7479(2) 0.0728(12) Uani 1 1 d . . .
O28 O 0.1507(2) 0.52317(15) 0.6971(2) 0.0680(11) Uani 1 1 d . . .
O1W O 0.5098(2) 0.48112(13) 0.6745(2) 0.0731(12) 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
O23 Cu1 O24 92.69(12) . .
O23 Cu1 N1 176.50(14) . .
O24 Cu1 N1 89.18(13) . .
O23 Cu1 O1 83.84(12) . .
O24 Cu1 O1 176.51(12) . .
N1 Cu1 O1 94.30(13) . .
O3 Cu2 O2 91.04(12) . .
O3 Cu2 N7 85.92(13) . .
O2 Cu2 N7 170.66(13) . .
O3 Cu2 O8 176.29(14) . .
O2 Cu2 O8 86.63(12) . .
N7 Cu2 O8 96.82(13) . .
O9 Cu3 O10 92.98(12) . .
O9 Cu3 N6 175.01(18) . 2_556
O10 Cu3 N6 88.97(15) . 2_556
O9 Cu3 O15 86.12(13) . .
O10 Cu3 O15 178.76(14) . .
N6 Cu3 O15 91.99(16) 2_556 .
O16 Cu4 O17 90.87(12) . .
O16 Cu4 N12 164.45(14) . 2_656
O17 Cu4 N12 87.95(14) . 2_656
O16 Cu4 O22 88.28(12) . .
O17 Cu4 O22 174.75(13) . .
N12 Cu4 O22 94.24(14) 2_656 .
O16 Cu4 O1W 96.75(13) . .
O17 Cu4 O1W 92.21(12) . .
N12 Cu4 O1W 98.79(15) 2_656 .
O22 Cu4 O1W 82.75(11) . .
N2 C1 N1 112.4(4) . .
N2 C1 H1 123.8 . .
N1 C1 H1 123.8 . .
N1 C2 N3 112.3(4) . .
N1 C2 H2 123.9 . .
N3 C2 H2 123.9 . .
C4 C3 N3 111.7(7) . .
C4 C3 H3A 109.3 . .
N3 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
N3 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C3 C4 C5 114.5(8) . .
C3 C4 H4A 108.6 . .
C5 C4 H4A 108.6 . .
C3 C4 H4B 108.6 . .
C5 C4 H4B 108.6 . .
H4A C4 H4B 107.6 . .
C4 C5 N4 119.6(7) . .
C4 C5 H5A 107.4 . .
N4 C5 H5A 107.4 . .
C4 C5 H5B 107.4 . .
N4 C5 H5B 107.4 . .
H5A C5 H5B 107.0 . .
N2 C3' C4' 107.9(11) . .
N2 C3' H3'1 110.1 . .
C4' C3' H3'1 110.1 . .
N2 C3' H3'2 110.1 . .
C4' C3' H3'2 110.1 . .
H3'1 C3' H3'2 108.4 . .
C5' C4' C3' 116.2(12) . .
C5' C4' H4'1 108.2 . .
C3' C4' H4'1 108.2 . .
C5' C4' H4'2 108.2 . .
C3' C4' H4'2 108.2 . .
H4'1 C4' H4'2 107.4 . .
N4 C5' C4' 119.8(14) . .
N4 C5' H5'1 107.4 . .
C4' C5' H5'1 107.4 . .
N4 C5' H5'2 107.4 . .
C4' C5' H5'2 107.4 . .
H5'1 C5' H5'2 106.9 . .
N5 C6 N6 110.3(7) . .
N5 C6 H6 124.9 . .
N6 C6 H6 124.9 . .
N6 C7 N4 112.7(5) . .
N6 C7 H7 123.6 . .
N4 C7 H7 123.6 . .
N8 C8 N7 114.7(4) . .
N8 C8 H8 122.6 . .
N7 C8 H8 122.6 . .
N9 C9 N7 111.4(4) . .
N9 C9 H9 124.3 . .
N7 C9 H9 124.3 . .
N9 C10 C11 114.1(4) . .
N9 C10 H10A 108.7 . .
C11 C10 H10A 108.7 . .
N9 C10 H10B 108.7 . .
C11 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C12 C11 C10 116.8(5) . .
C12 C11 H11A 108.1 . .
C10 C11 H11A 108.1 . .
C12 C11 H11B 108.1 . .
C10 C11 H11B 108.1 . .
H11A C11 H11B 107.3 . .
N10 C12 C11 113.6(4) . .
N10 C12 H12A 108.8 . .
C11 C12 H12A 108.8 . .
N10 C12 H12B 108.8 . .
C11 C12 H12B 108.8 . .
H12A C12 H12B 107.7 . .
N11 C13 N12 114.4(4) . .
N11 C13 H13 122.8 . .
N12 C13 H13 122.8 . .
N10 C14 N12 109.1(5) . .
N10 C14 H14 125.4 . .
N12 C14 H14 125.4 . .
C20 C15 C16 119.1(4) . .
C20 C15 C21 118.1(4) . .
C16 C15 C21 122.8(4) . .
O3 C16 C17 121.1(4) . .
O3 C16 C15 123.0(4) . .
C17 C16 C15 115.9(4) . .
C18 C17 C16 124.6(4) . .
C18 C17 N13 118.4(4) . .
C16 C17 N13 116.9(4) . .
C17 C18 C19 117.2(4) . .
C17 C18 H18 121.4 . .
C19 C18 H18 121.4 . .
C20 C19 C18 121.7(4) . .
C20 C19 N14 118.8(4) . .
C18 C19 N14 119.4(4) . .
C19 C20 C15 121.5(4) . .
C19 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
O1 C21 O2 120.6(4) . .
O1 C21 C15 118.6(4) . .
O2 C21 C15 120.8(4) . .
C27 C22 C23 121.0(4) . .
C27 C22 C28 116.4(4) . .
C23 C22 C28 122.5(4) . .
O10 C23 C22 124.0(4) . .
O10 C23 C24 121.1(4) . .
C22 C23 C24 114.9(4) . .
C25 C24 C23 122.5(4) . .
C25 C24 N15 118.0(4) . .
C23 C24 N15 119.4(4) . .
C24 C25 C26 118.8(4) . .
C24 C25 H25 120.6 . .
C26 C25 H25 120.6 . .
C27 C26 C25 121.7(4) . .
C27 C26 N16 113.4(10) . .
C25 C26 N16 121.4(12) . .
C27 C26 N16' 122.3(8) . .
C25 C26 N16' 114.9(8) . .
N16 C26 N16' 30.9(13) . .
C22 C27 C26 120.9(4) . .
C22 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
O8 C28 O9 119.8(4) . .
O8 C28 C22 118.6(4) . .
O9 C28 C22 121.6(4) . .
C34 C29 C30 121.1(4) . .
C34 C29 C35 116.4(4) . .
C30 C29 C35 122.5(4) . .
O17 C30 C29 124.9(4) . .
O17 C30 C31 120.9(4) . .
C29 C30 C31 114.2(4) . .
C32 C31 N17 117.6(4) . .
C32 C31 C30 124.1(4) . .
N17 C31 C30 118.3(4) . .
C31 C32 C33 118.3(4) . .
C31 C32 H32 120.8 . .
C33 C32 H32 120.8 . .
C32 C33 C34 120.5(4) . .
C32 C33 N18 119.9(4) . .
C34 C33 N18 119.6(5) . .
C29 C34 C33 121.5(4) . .
C29 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
O15 C35 O16 119.8(4) . .
O15 C35 C29 118.9(4) . .
O16 C35 C29 121.3(5) . .
C41 C36 C37 120.8(4) . .
C41 C36 C42 117.4(4) . .
C37 C36 C42 121.8(4) . .
O24 C37 C36 124.5(3) . .
O24 C37 C38 120.0(4) . .
C36 C37 C38 115.5(4) . .
C39 C38 C37 122.4(4) . .
C39 C38 N19 116.8(4) . .
C37 C38 N19 120.7(4) . .
C38 C39 C40 120.1(4) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C41 120.4(4) . .
C39 C40 N20 120.0(4) . .
C41 C40 N20 119.7(4) . .
C36 C41 C40 120.8(4) . .
C36 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
O22 C42 O23 119.9(4) . .
O22 C42 C36 118.0(4) . .
O23 C42 C36 122.0(4) . .
C2 N1 C1 103.2(4) . .
C2 N1 Cu1 129.5(3) . .
C1 N1 Cu1 126.9(3) . .
C1 N2 N3 105.3(4) . .
C1 N2 C3' 126.6(7) . .
N3 N2 C3' 128.1(7) . .
C2 N3 N2 106.7(4) . .
C2 N3 C3 129.2(5) . .
N2 N3 C3 120.7(5) . .
C5' N4 C7 146.8(10) . .
C5' N4 N5 100.7(9) . .
C7 N4 N5 105.4(6) . .
C5' N4 C5 38.4(7) . .
C7 N4 C5 125.6(6) . .
N5 N4 C5 128.3(6) . .
C6 N5 N4 106.6(5) . .
C7 N6 C6 104.7(5) . .
C7 N6 Cu3 127.2(4) . 2_546
C6 N6 Cu3 128.1(5) . 2_546
C9 N7 C8 101.4(4) . .
C9 N7 Cu2 126.6(4) . .
C8 N7 Cu2 130.2(3) . .
C8 N8 N9 102.3(4) . .
C9 N9 N8 110.2(3) . .
C9 N9 C10 129.8(4) . .
N8 N9 C10 120.0(4) . .
C14 N10 N11 110.9(4) . .
C14 N10 C12 127.0(5) . .
N11 N10 C12 121.9(5) . .
C13 N11 N10 101.9(4) . .
C14 N12 C13 103.6(4) . .
C14 N12 Cu4 122.4(4) . 2_646
C13 N12 Cu4 134.0(4) . 2_646
O4 N13 O5 123.0(5) . .
O4 N13 C17 120.5(4) . .
O5 N13 C17 116.4(4) . .
O7 N14 O6 124.3(4) . .
O7 N14 C19 117.9(4) . .
O6 N14 C19 117.8(4) . .
O11 N15 O12 120.8(4) . .
O11 N15 C24 122.3(4) . .
O12 N15 C24 116.9(4) . .
N16' N16 O14 104(4) . .
N16' N16 O13 82(3) . .
O14 N16 O13 121(3) . .
N16' N16 O14' 64(3) . .
O14 N16 O14' 40.6(17) . .
O13 N16 O14' 115(2) . .
N16' N16 C26 75(4) . .
O14 N16 C26 124(2) . .
O13 N16 C26 115(2) . .
O14' N16 C26 108(3) . .
N16' N16 O13' 33(2) . .
O14 N16 O13' 119(2) . .
O13 N16 O13' 48.8(9) . .
O14' N16 O13' 84.1(19) . .
C26 N16 O13' 92.0(15) . .
N16 N16' O13' 125(4) . .
N16 N16' O14' 79(3) . .
O13' N16' O14' 123(2) . .
N16 N16' O13 64(3) . .
O13' N16' O13 61.2(12) . .
O14' N16' O13 113(2) . .
N16 N16' C26 74(3) . .
O13' N16' C26 121.7(15) . .
O14' N16' C26 114.3(16) . .
O13 N16' C26 106.2(14) . .
N16 N16' O14 46(3) . .
O13' N16' O14 134(2) . .
O14' N16' O14 33.3(16) . .
O13 N16' O14 90.8(18) . .
C26 N16' O14 99.6(13) . .
O18 N17 O19 117.4(5) . .
O18 N17 C31 125.1(4) . .
O19 N17 C31 116.7(5) . .
O20 N18 O21 123.0(5) . .
O20 N18 C33 119.7(5) . .
O21 N18 C33 117.3(4) . .
O25 N19 O26 119.1(5) . .
O25 N19 C38 122.2(4) . .
O26 N19 C38 118.4(5) . .
O28 N20 O27 123.9(4) . .
O28 N20 C40 118.1(4) . .
O27 N20 C40 118.0(4) . .
C21 O1 Cu1 108.8(3) . .
C21 O2 Cu2 129.6(3) . .
C16 O3 Cu2 125.1(2) . .
C28 O8 Cu2 108.0(3) . .
C28 O9 Cu3 128.7(3) . .
C23 O10 Cu3 127.9(3) . .
N16 O13 O13' 85.0(15) . .
N16 O13 N16' 34.4(13) . .
O13' O13 N16' 50.6(9) . .
N16' O13' O13 68.2(14) . .
N16' O13' N16 22(2) . .
O13 O13' N16 46.1(12) . .
O14' O14 N16 79(3) . .
O14' O14 N16' 49(3) . .
N16 O14 N16' 29.7(17) . .
O14 O14' N16' 98(4) . .
O14 O14' N16 61(3) . .
N16' O14' N16 37.0(17) . .
C35 O15 Cu3 103.2(3) . .
C35 O16 Cu4 130.8(3) . .
C30 O17 Cu4 128.4(3) . .
C42 O22 Cu4 117.0(3) . .
C42 O23 Cu1 130.0(3) . .
C37 O24 Cu1 126.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O23 1.884(3) .
Cu1 O24 1.906(3) .
Cu1 N1 1.955(3) .
Cu1 O1 1.960(3) .
Cu2 O3 1.910(3) .
Cu2 O2 1.916(3) .
Cu2 N7 1.966(4) .
Cu2 O8 1.974(3) .
Cu3 O9 1.890(3) .
Cu3 O10 1.904(3) .
Cu3 N6 1.942(4) 2_556
Cu3 O15 1.972(3) .
Cu4 O16 1.916(3) .
Cu4 O17 1.941(3) .
Cu4 N12 1.973(4) 2_656
Cu4 O22 1.974(2) .
Cu4 O1W 2.311(3) .
C1 N2 1.313(5) .
C1 N1 1.338(5) .
C1 H1 0.9300 .
C2 N1 1.306(5) .
C2 N3 1.319(5) .
C2 H2 0.9300 .
C3 C4 1.470(11) .
C3 N3 1.542(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.573(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N4 1.628(11) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3' N2 1.359(12) .
C3' C4' 1.470(18) .
C3' H3'1 0.9700 .
C3' H3'2 0.9700 .
C4' C5' 1.399(19) .
C4' H4'1 0.9700 .
C4' H4'2 0.9700 .
C5' N4 1.249(14) .
C5' H5'1 0.9700 .
C5' H5'2 0.9700 .
C6 N5 1.334(7) .
C6 N6 1.349(7) .
C6 H6 0.9300 .
C7 N6 1.307(6) .
C7 N4 1.330(6) .
C7 H7 0.9300 .
C8 N8 1.313(5) .
C8 N7 1.349(5) .
C8 H8 0.9300 .
C9 N9 1.286(5) .
C9 N7 1.338(5) .
C9 H9 0.9300 .
C10 N9 1.464(5) .
C10 C11 1.486(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.476(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N10 1.476(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N11 1.311(6) .
C13 N12 1.335(6) .
C13 H13 0.9300 .
C14 N10 1.305(6) .
C14 N12 1.329(5) .
C14 H14 0.9300 .
C15 C20 1.382(5) .
C15 C16 1.428(5) .
C15 C21 1.472(5) .
C16 O3 1.291(4) .
C16 C17 1.418(5) .
C17 C18 1.353(5) .
C17 N13 1.480(5) .
C18 C19 1.380(5) .
C18 H18 0.9300 .
C19 C20 1.368(5) .
C19 N14 1.462(5) .
C20 H20 0.9300 .
C21 O1 1.255(5) .
C21 O2 1.266(5) .
C22 C27 1.348(5) .
C22 C23 1.438(5) .
C22 C28 1.486(5) .
C23 O10 1.274(4) .
C23 C24 1.443(5) .
C24 C25 1.349(5) .
C24 N15 1.458(5) .
C25 C26 1.378(6) .
C25 H25 0.9300 .
C26 C27 1.363(6) .
C26 N16 1.51(3) .
C26 N16' 1.52(2) .
C27 H27 0.9300 .
C28 O8 1.260(5) .
C28 O9 1.265(5) .
C29 C34 1.369(5) .
C29 C30 1.413(6) .
C29 C35 1.480(5) .
C30 O17 1.275(5) .
C30 C31 1.440(5) .
C31 C32 1.365(5) .
C31 N17 1.436(6) .
C32 C33 1.366(6) .
C32 H32 0.9300 .
C33 C34 1.381(5) .
C33 N18 1.453(6) .
C34 H34 0.9300 .
C35 O15 1.252(5) .
C35 O16 1.280(5) .
C36 C41 1.383(5) .
C36 C37 1.432(5) .
C36 C42 1.476(5) .
C37 O24 1.288(4) .
C37 C38 1.442(5) .
C38 C39 1.359(5) .
C38 N19 1.459(5) .
C39 C40 1.381(5) .
C39 H39 0.9300 .
C40 C41 1.386(5) .
C40 N20 1.450(5) .
C41 H41 0.9300 .
C42 O22 1.262(5) .
C42 O23 1.270(5) .
N2 N3 1.346(5) .
N4 N5 1.366(7) .
N6 Cu3 1.942(4) 2_546
N8 N9 1.354(5) .
N10 N11 1.356(5) .
N12 Cu4 1.973(4) 2_646
N13 O4 1.155(4) .
N13 O5 1.211(5) .
N14 O7 1.225(5) .
N14 O6 1.236(4) .
N15 O11 1.189(4) .
N15 O12 1.220(4) .
N16 N16' 0.81(3) .
N16 O14 1.17(3) .
N16 O13 1.28(3) .
N16 O14' 1.32(4) .
N16 O13' 1.77(2) .
N16' O13' 1.179(18) .
N16' O14' 1.21(3) .
N16' O13 1.42(3) .
N16' O14 1.58(3) .
N17 O18 1.122(5) .
N17 O19 1.215(5) .
N18 O20 1.204(5) .
N18 O21 1.226(5) .
N19 O25 1.140(4) .
N19 O26 1.184(5) .
N20 O28 1.203(4) .
N20 O27 1.231(4) .
O13 O13' 1.337(13) .
O14 O14' 0.88(3) .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C3 C4 C5 60.6(9) . .
C3 C4 C5 N4 67.4(10) . .
N2 C3' C4' C5' -86.5(14) . .
C3' C4' C5' N4 -64.6(18) . .
N9 C10 C11 C12 80.9(5) . .
C10 C11 C12 N10 68.9(6) . .
C20 C15 C16 O3 -178.6(4) . .
C21 C15 C16 O3 0.3(6) . .
C20 C15 C16 C17 1.3(6) . .
C21 C15 C16 C17 -179.8(4) . .
O3 C16 C17 C18 177.4(4) . .
C15 C16 C17 C18 -2.6(6) . .
O3 C16 C17 N13 1.0(6) . .
C15 C16 C17 N13 -179.0(4) . .
C16 C17 C18 C19 2.2(6) . .
N13 C17 C18 C19 178.6(4) . .
C17 C18 C19 C20 -0.6(6) . .
C17 C18 C19 N14 176.6(4) . .
C18 C19 C20 C15 -0.5(6) . .
N14 C19 C20 C15 -177.7(4) . .
C16 C15 C20 C19 0.1(6) . .
C21 C15 C20 C19 -178.9(4) . .
C20 C15 C21 O1 -14.7(6) . .
C16 C15 C21 O1 166.4(4) . .
C20 C15 C21 O2 163.3(4) . .
C16 C15 C21 O2 -15.6(6) . .
C27 C22 C23 O10 -179.4(5) . .
C28 C22 C23 O10 3.2(7) . .
C27 C22 C23 C24 0.3(6) . .
C28 C22 C23 C24 -177.1(4) . .
O10 C23 C24 C25 177.2(5) . .
C22 C23 C24 C25 -2.5(7) . .
O10 C23 C24 N15 -3.8(7) . .
C22 C23 C24 N15 176.5(4) . .
C23 C24 C25 C26 1.3(8) . .
N15 C24 C25 C26 -177.7(5) . .
C24 C25 C26 C27 2.2(9) . .
C24 C25 C26 N16 159.8(12) . .
C24 C25 C26 N16' -165.8(12) . .
C23 C22 C27 C26 3.0(8) . .
C28 C22 C27 C26 -179.4(5) . .
C25 C26 C27 C22 -4.4(9) . .
N16 C26 C27 C22 -163.6(12) . .
N16' C26 C27 C22 162.7(12) . .
C27 C22 C28 O8 6.9(6) . .
C23 C22 C28 O8 -175.5(4) . .
C27 C22 C28 O9 -172.0(4) . .
C23 C22 C28 O9 5.5(7) . .
C34 C29 C30 O17 -177.4(4) . .
C35 C29 C30 O17 4.1(7) . .
C34 C29 C30 C31 5.6(6) . .
C35 C29 C30 C31 -172.9(4) . .
O17 C30 C31 C32 178.6(4) . .
C29 C30 C31 C32 -4.2(6) . .
O17 C30 C31 N17 -0.7(6) . .
C29 C30 C31 N17 176.4(4) . .
N17 C31 C32 C33 179.7(4) . .
C30 C31 C32 C33 0.3(7) . .
C31 C32 C33 C34 2.4(6) . .
C31 C32 C33 N18 -177.5(4) . .
C30 C29 C34 C33 -3.3(6) . .
C35 C29 C34 C33 175.2(4) . .
C32 C33 C34 C29 -1.0(7) . .
N18 C33 C34 C29 179.0(4) . .
C34 C29 C35 O15 -11.0(6) . .
C30 C29 C35 O15 167.6(4) . .
C34 C29 C35 O16 169.6(4) . .
C30 C29 C35 O16 -11.8(6) . .
C41 C36 C37 O24 179.0(4) . .
C42 C36 C37 O24 -1.9(7) . .
C41 C36 C37 C38 -0.7(6) . .
C42 C36 C37 C38 178.4(4) . .
O24 C37 C38 C39 179.7(4) . .
C36 C37 C38 C39 -0.6(7) . .
O24 C37 C38 N19 -1.4(7) . .
C36 C37 C38 N19 178.4(4) . .
C37 C38 C39 C40 1.2(7) . .
N19 C38 C39 C40 -177.8(4) . .
C38 C39 C40 C41 -0.5(7) . .
C38 C39 C40 N20 179.5(4) . .
C37 C36 C41 C40 1.4(6) . .
C42 C36 C41 C40 -177.7(4) . .
C39 C40 C41 C36 -0.8(7) . .
N20 C40 C41 C36 179.2(4) . .
C41 C36 C42 O22 -7.3(6) . .
C37 C36 C42 O22 173.5(4) . .
C41 C36 C42 O23 169.2(4) . .
C37 C36 C42 O23 -9.9(7) . .
N3 C2 N1 C1 -2.0(6) . .
N3 C2 N1 Cu1 -174.9(3) . .
N2 C1 N1 C2 0.9(6) . .
N2 C1 N1 Cu1 174.0(3) . .
O23 Cu1 N1 C2 55(3) . .
O24 Cu1 N1 C2 177.2(4) . .
O1 Cu1 N1 C2 -3.0(4) . .
O23 Cu1 N1 C1 -116(2) . .
O24 Cu1 N1 C1 5.8(4) . .
O1 Cu1 N1 C1 -174.3(4) . .
N1 C1 N2 N3 0.5(6) . .
N1 C1 N2 C3' -177.5(9) . .
C4' C3' N2 C1 -107.7(10) . .
C4' C3' N2 N3 74.7(12) . .
N1 C2 N3 N2 2.4(6) . .
N1 C2 N3 C3 161.1(6) . .
C1 N2 N3 C2 -1.7(6) . .
C3' N2 N3 C2 176.3(9) . .
C1 N2 N3 C3 -162.6(6) . .
C3' N2 N3 C3 15.4(11) . .
C4 C3 N3 C2 112.0(8) . .
C4 C3 N3 N2 -91.9(8) . .
C4' C5' N4 C7 69(2) . .
C4' C5' N4 N5 -72.2(15) . .
C4' C5' N4 C5 147(2) . .
N6 C7 N4 C5' -139.9(18) . .
N6 C7 N4 N5 0.7(7) . .
N6 C7 N4 C5 171.9(6) . .
C4 C5 N4 C5' -134.6(18) . .
C4 C5 N4 C7 4.3(11) . .
C4 C5 N4 N5 173.6(7) . .
N6 C6 N5 N4 -5.0(8) . .
C5' N4 N5 C6 161.9(10) . .
C7 N4 N5 C6 2.6(7) . .
C5 N4 N5 C6 -168.3(6) . .
N4 C7 N6 C6 -3.6(7) . .
N4 C7 N6 Cu3 174.8(4) . 2_546
N5 C6 N6 C7 5.3(7) . .
N5 C6 N6 Cu3 -173.1(4) . 2_546
N9 C9 N7 C8 -1.0(5) . .
N9 C9 N7 Cu2 -166.8(3) . .
N8 C8 N7 C9 1.1(5) . .
N8 C8 N7 Cu2 166.2(3) . .
O3 Cu2 N7 C9 42.2(3) . .
O2 Cu2 N7 C9 113.5(8) . .
O8 Cu2 N7 C9 -135.3(3) . .
O3 Cu2 N7 C8 -119.4(4) . .
O2 Cu2 N7 C8 -48.1(10) . .
O8 Cu2 N7 C8 63.1(4) . .
N7 C8 N8 N9 -0.8(5) . .
N7 C9 N9 N8 0.6(5) . .
N7 C9 N9 C10 -177.2(4) . .
C8 N8 N9 C9 0.2(5) . .
C8 N8 N9 C10 178.2(4) . .
C11 C10 N9 C9 -121.0(5) . .
C11 C10 N9 N8 61.4(5) . .
N12 C14 N10 N11 -0.3(5) . .
N12 C14 N10 C12 -176.5(4) . .
C11 C12 N10 C14 -119.0(5) . .
C11 C12 N10 N11 65.1(6) . .
N12 C13 N11 N10 -0.5(5) . .
C14 N10 N11 C13 0.5(5) . .
C12 N10 N11 C13 177.0(4) . .
N10 C14 N12 C13 0.0(5) . .
N10 C14 N12 Cu4 -179.1(3) . 2_646
N11 C13 N12 C14 0.4(5) . .
N11 C13 N12 Cu4 179.2(3) . 2_646
C18 C17 N13 O4 139.4(5) . .
C16 C17 N13 O4 -44.0(7) . .
C18 C17 N13 O5 -35.9(6) . .
C16 C17 N13 O5 140.7(5) . .
C20 C19 N14 O7 -14.1(6) . .
C18 C19 N14 O7 168.6(4) . .
C20 C19 N14 O6 163.0(4) . .
C18 C19 N14 O6 -14.3(6) . .
C25 C24 N15 O11 -159.2(5) . .
C23 C24 N15 O11 21.7(7) . .
C25 C24 N15 O12 21.1(7) . .
C23 C24 N15 O12 -158.0(4) . .
C27 C26 N16 N16' -114(3) . .
C25 C26 N16 N16' 87(3) . .
C27 C26 N16 O14 -17(3) . .
C25 C26 N16 O14 -176(2) . .
N16' C26 N16 O14 98(5) . .
C27 C26 N16 O13 171.9(16) . .
C25 C26 N16 O13 13(3) . .
N16' C26 N16 O13 -74(3) . .
C27 C26 N16 O14' -59(2) . .
C25 C26 N16 O14' 141.9(18) . .
N16' C26 N16 O14' 55(3) . .
C27 C26 N16 O13' -143.3(9) . .
C25 C26 N16 O13' 57.5(16) . .
N16' C26 N16 O13' -29(2) . .
O14 N16 N16' O13' 121(3) . .
O13 N16 N16' O13' 1(4) . .
O14' N16 N16' O13' 123(4) . .
C26 N16 N16' O13' -118(3) . .
O14 N16 N16' O14' -2(3) . .
O13 N16 N16' O14' -122.4(14) . .
C26 N16 N16' O14' 119.5(13) . .
O13' N16 N16' O14' -123(4) . .
O14 N16 N16' O13 120(3) . .
O14' N16 N16' O13 122.4(14) . .
C26 N16 N16' O13 -118.1(12) . .
O13' N16 N16' O13 -1(4) . .
O14 N16 N16' C26 -122(3) . .
O13 N16 N16' C26 118.1(12) . .
O14' N16 N16' C26 -119.5(13) . .
O13' N16 N16' C26 118(3) . .
O13 N16 N16' O14 -120(3) . .
O14' N16 N16' O14 2(3) . .
C26 N16 N16' O14 122(3) . .
O13' N16 N16' O14 -121(3) . .
C27 C26 N16' N16 82(4) . .
C25 C26 N16' N16 -110(3) . .
C27 C26 N16' O13' -156.9(18) . .
C25 C26 N16' O13' 11(3) . .
N16 C26 N16' O13' 121(5) . .
C27 C26 N16' O14' 12(3) . .
C25 C26 N16' O14' -180(2) . .
N16 C26 N16' O14' -70(3) . .
C27 C26 N16' O13 137.3(11) . .
C25 C26 N16' O13 -54.8(17) . .
N16 C26 N16' O13 55(3) . .
C27 C26 N16' O14 44(2) . .
C25 C26 N16' O14 -148.4(12) . .
N16 C26 N16' O14 -38(3) . .
C32 C31 N17 O18 -155.6(6) . .
C30 C31 N17 O18 23.8(8) . .
C32 C31 N17 O19 34.7(6) . .
C30 C31 N17 O19 -145.9(5) . .
C32 C33 N18 O20 -9.5(7) . .
C34 C33 N18 O20 170.5(4) . .
C32 C33 N18 O21 171.1(4) . .
C34 C33 N18 O21 -8.9(6) . .
C39 C38 N19 O25 -162.7(6) . .
C37 C38 N19 O25 18.3(8) . .
C39 C38 N19 O26 23.0(7) . .
C37 C38 N19 O26 -156.0(5) . .
C39 C40 N20 O28 -167.0(5) . .
C41 C40 N20 O28 12.9(7) . .
C39 C40 N20 O27 13.1(6) . .
C41 C40 N20 O27 -167.0(4) . .
O2 C21 O1 Cu1 -23.2(5) . .
C15 C21 O1 Cu1 154.8(3) . .
O23 Cu1 O1 C21 -84.5(3) . .
O24 Cu1 O1 C21 -90(2) . .
N1 Cu1 O1 C21 92.5(3) . .
O1 C21 O2 Cu2 -179.2(3) . .
C15 C21 O2 Cu2 2.8(6) . .
O3 Cu2 O2 C21 15.3(3) . .
N7 Cu2 O2 C21 -55.6(10) . .
O8 Cu2 O2 C21 -167.6(3) . .
C17 C16 O3 Cu2 -153.6(3) . .
C15 C16 O3 Cu2 26.3(6) . .
O2 Cu2 O3 C16 -29.7(3) . .
N7 Cu2 O3 C16 141.5(3) . .
O8 Cu2 O3 C16 -80.7(19) . .
O9 C28 O8 Cu2 19.1(5) . .
C22 C28 O8 Cu2 -159.9(3) . .
O3 Cu2 O8 C28 123.2(18) . .
O2 Cu2 O8 C28 72.0(3) . .
N7 Cu2 O8 C28 -99.3(3) . .
O8 C28 O9 Cu3 163.0(3) . .
C22 C28 O9 Cu3 -18.1(6) . .
O10 Cu3 O9 C28 17.6(4) . .
N6 Cu3 O9 C28 -95.4(17) 2_556 .
O15 Cu3 O9 C28 -163.3(4) . .
C22 C23 O10 Cu3 0.9(6) . .
C24 C23 O10 Cu3 -178.8(3) . .
O9 Cu3 O10 C23 -8.5(4) . .
N6 Cu3 O10 C23 166.9(4) 2_556 .
O15 Cu3 O10 C23 -52(6) . .
N16' N16 O13 O13' 0(3) . .
O14 N16 O13 O13' -102(3) . .
O14' N16 O13 O13' -57(3) . .
C26 N16 O13 O13' 69.5(19) . .
O14 N16 O13 N16' -102(4) . .
O14' N16 O13 N16' -56(3) . .
C26 N16 O13 N16' 70(3) . .
O13' N16 O13 N16' 0(3) . .
O13' N16' O13 N16 -180(4) . .
O14' N16' O13 N16 64(3) . .
C26 N16' O13 N16 -62(3) . .
O14 N16' O13 N16 38(3) . .
N16 N16' O13 O13' 180(4) . .
O14' N16' O13 O13' -116(2) . .
C26 N16' O13 O13' 117.7(16) . .
O14 N16' O13 O13' -142.1(16) . .
N16 N16' O13' O13 -1(4) . .
O14' N16' O13' O13 100(3) . .
C26 N16' O13' O13 -92(2) . .
O14 N16' O13' O13 59(3) . .
O14' N16' O13' N16 100(6) . .
O13 N16' O13' N16 1(4) . .
C26 N16' O13' N16 -91(5) . .
O14 N16' O13' N16 60(5) . .
N16 O13 O13' N16' 0(2) . .
N16' O13 O13' N16 0(2) . .
O14 N16 O13' N16' -72(5) . .
O13 N16 O13' N16' -179(6) . .
O14' N16 O13' N16' -49(4) . .
C26 N16 O13' N16' 59(4) . .
N16' N16 O13' O13 179(6) . .
O14 N16 O13' O13 108(3) . .
O14' N16 O13' O13 130(2) . .
C26 N16 O13' O13 -121.6(19) . .
N16' N16 O14 O14' 3(5) . .
O13 N16 O14 O14' 92(4) . .
C26 N16 O14 O14' -79(4) . .
O13' N16 O14 O14' 35(4) . .
O13 N16 O14 N16' 89(4) . .
O14' N16 O14 N16' -3(5) . .
C26 N16 O14 N16' -82(5) . .
O13' N16 O14 N16' 32(2) . .
N16 N16' O14 O14' -176(6) . .
O13' N16' O14 O14' 85(4) . .
O13 N16' O14 O14' 133(3) . .
C26 N16' O14 O14' -120(3) . .
O13' N16' O14 N16 -99(6) . .
O14' N16' O14 N16 176(6) . .
O13 N16' O14 N16 -51(4) . .
C26 N16' O14 N16 56(4) . .
N16 O14 O14' N16' -2(3) . .
N16' O14 O14' N16 2(3) . .
N16 N16' O14' O14 3(4) . .
O13' N16' O14' O14 -122(4) . .
O13 N16' O14' O14 -52(4) . .
C26 N16' O14' O14 69(4) . .
O13' N16' O14' N16 -125(5) . .
O13 N16' O14' N16 -55(3) . .
C26 N16' O14' N16 66(3) . .
O14 N16' O14' N16 -3(4) . .
N16' N16 O14' O14 -177(5) . .
O13 N16 O14' O14 -110(4) . .
C26 N16 O14' O14 121(3) . .
O13' N16 O14' O14 -149(3) . .
O14 N16 O14' N16' 177(5) . .
O13 N16 O14' N16' 67(3) . .
C26 N16 O14' N16' -63(3) . .
O13' N16 O14' N16' 28(3) . .
O16 C35 O15 Cu3 -7.0(5) . .
C29 C35 O15 Cu3 173.6(3) . .
O9 Cu3 O15 C35 -86.5(3) . .
O10 Cu3 O15 C35 -43(6) . .
N6 Cu3 O15 C35 98.1(3) 2_556 .
O15 C35 O16 Cu4 -170.6(3) . .
C29 C35 O16 Cu4 8.9(6) . .
O17 Cu4 O16 C35 -0.3(4) . .
N12 Cu4 O16 C35 -85.8(6) 2_656 .
O22 Cu4 O16 C35 174.5(4) . .
O1W Cu4 O16 C35 92.0(4) . .
C29 C30 O17 Cu4 6.4(6) . .
C31 C30 O17 Cu4 -176.7(3) . .
O16 Cu4 O17 C30 -7.6(4) . .
N12 Cu4 O17 C30 156.9(4) 2_656 .
O22 Cu4 O17 C30 -88.3(14) . .
O1W Cu4 O17 C30 -104.4(4) . .
O23 C42 O22 Cu4 7.7(5) . .
C36 C42 O22 Cu4 -175.7(3) . .
O16 Cu4 O22 C42 77.2(3) . .
O17 Cu4 O22 C42 157.9(12) . .
N12 Cu4 O22 C42 -87.5(3) 2_656 .
O1W Cu4 O22 C42 174.2(3) . .
O22 C42 O23 Cu1 -178.7(3) . .
C36 C42 O23 Cu1 4.9(6) . .
O24 Cu1 O23 C42 6.5(4) . .
N1 Cu1 O23 C42 129(2) . .
O1 Cu1 O23 C42 -173.1(4) . .
C36 C37 O24 Cu1 17.6(6) . .
C38 C37 O24 Cu1 -162.6(3) . .
O23 Cu1 O24 C37 -17.7(4) . .
N1 Cu1 O24 C37 165.3(4) . .
O1 Cu1 O24 C37 -12(2) . .
