#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034278.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_7034278
loop_
_publ_author_name
'Chen, Lianfen'
'Kang, Jian'
'Cui, Hao'
'Wang, Yingxia'
'Liu, Lan'
'Zhang, Li'
'Su, Cheng-Yong'
_publ_section_title
;
 Homochiral coordination cages assembled from dinuclear paddlewheel nodes
 and enantiopure ditopic ligands: syntheses, structures and catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12180
_journal_page_last               12188
_journal_paper_doi               10.1039/c4dt03782k
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C103 H120 Cu4 N16 O33'
_chemical_formula_weight         2364.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.74461(11)
_cell_length_b                   16.74461(11)
_cell_length_c                   34.2624(3)
_cell_measurement_reflns_used    43749
_cell_measurement_temperature    160.00(14)
_cell_measurement_theta_max      61.0750
_cell_measurement_theta_min      2.5620
_cell_volume                     8319.52(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160.00(14)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            76532
_diffrn_reflns_theta_full        61.12
_diffrn_reflns_theta_max         61.12
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0322P)²+3.4312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                8420
_reflns_number_total             8491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03782k2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034276--7034279.cif.'
_cod_original_cell_volume        8319.52(10)
_cod_database_code               7034278
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.04839(2) -0.35336(2) 0.633667(8) 0.02971(8) Uani 1 1 d . . .
Cu2 Cu 0.13436(2) -0.18023(2) 0.650289(8) 0.02541(8) Uani 1 1 d . . .
O1 O 0.16346(11) -0.32581(11) 0.60714(4) 0.0338(4) Uani 1 1 d . . .
O2 O 0.23419(10) -0.17355(10) 0.61913(4) 0.0286(3) Uani 1 1 d . . .
O3 O 0.35393(11) -0.25047(10) 0.66275(4) 0.0331(4) Uani 1 1 d . . .
O4 O 0.47004(12) -0.05170(12) 0.56034(4) 0.0412(4) Uani 1 1 d . . .
O5 O -0.12992(14) -0.15462(14) 0.75336(4) 0.0503(5) Uani 1 1 d . . .
O6 O -0.15479(12) -0.23154(14) 0.62483(5) 0.0466(4) Uani 1 1 d . . .
O7 O 0.02818(10) -0.19679(11) 0.68009(4) 0.0312(3) Uani 1 1 d . . .
O8 O -0.04985(11) -0.34558(11) 0.66234(5) 0.0381(4) Uani 1 1 d . . .
O9 O 0.01005(11) -0.31550(11) 0.58609(4) 0.0351(4) Uani 1 1 d . . .
O10 O 0.07750(10) -0.16636(10) 0.60340(4) 0.0298(3) Uani 1 1 d . . .
O11 O 0.00575(12) -0.03145(12) 0.54069(5) 0.0376(4) Uani 1 1 d . . .
O12 O 0.16925(11) -0.17679(11) 0.52046(4) 0.0349(4) Uani 1 1 d . . .
O13 O 0.34092(12) 0.31195(12) 0.56327(5) 0.0413(4) Uani 1 1 d . . .
O14 O 0.50434(11) 0.16364(11) 0.54873(5) 0.0383(4) Uani 1 1 d . . .
O15 O 0.46436(11) 0.36335(11) 0.64970(4) 0.0355(4) Uani 1 1 d . . .
O16 O 0.39225(10) 0.21114(10) 0.63708(4) 0.0305(3) Uani 1 1 d . . .
N1 N 0.06723(12) -0.12461(12) 0.52831(5) 0.0273(4) Uani 1 1 d . . .
N2 N 0.43880(13) 0.25343(13) 0.56079(5) 0.0281(4) Uani 1 1 d . . .
N3 N 0.39725(12) -0.16552(12) 0.60621(5) 0.0241(4) Uani 1 1 d . . .
N4 N -0.14015(13) -0.20944(15) 0.69116(5) 0.0354(5) Uani 1 1 d . . .
N5 N -0.04286(14) -0.49985(14) 0.62753(6) 0.0374(5) Uani 1 1 d . . .
C23 C 0.23037(15) -0.24488(15) 0.60522(6) 0.0264(5) Uani 1 1 d . . .
C35 C -0.07088(17) -0.02276(19) 0.63021(6) 0.0357(5) Uani 1 1 d . . .
H35 H -0.0762 -0.0403 0.6020 0.043 Uiso 1 1 calc R . .
C34 C 0.01638(16) -0.01166(17) 0.64798(6) 0.0330(5) Uani 1 1 d . . .
H34 H 0.0596 -0.0207 0.6335 0.040 Uiso 1 1 calc R . .
C24 C 0.31725(14) -0.22842(15) 0.58273(6) 0.0258(4) Uani 1 1 d . . .
H24 H 0.3198 -0.1954 0.5580 0.031 Uiso 1 1 calc R . .
C25 C 0.31863(17) -0.31622(16) 0.57129(6) 0.0345(5) Uani 1 1 d . . .
H25 H 0.2985 -0.3586 0.5943 0.041 Uiso 1 1 calc R . .
C26 C 0.25138(19) -0.36478(19) 0.53772(7) 0.0467(6) Uani 1 1 d . . .
H26A H 0.1909 -0.3728 0.5444 0.070 Uiso 1 1 calc R . .
H26B H 0.2455 -0.4253 0.5333 0.070 Uiso 1 1 calc R . .
H26C H 0.2746 -0.3274 0.5140 0.070 Uiso 1 1 calc R . .
C27 C 0.4141(2) -0.2954(2) 0.55942(9) 0.0556(8) Uani 1 1 d . . .
H27A H 0.4364 -0.2508 0.5379 0.083 Uiso 1 1 calc R . .
H27B H 0.4118 -0.3524 0.5509 0.083 Uiso 1 1 calc R . .
H27C H 0.4560 -0.2695 0.5817 0.083 Uiso 1 1 calc R . .
C31 C 0.46624(15) -0.08062(15) 0.59304(6) 0.0281(5) Uani 1 1 d . . .
C28 C 0.40828(15) -0.18187(15) 0.64513(6) 0.0264(5) Uani 1 1 d . . .
C29 C 0.49591(15) -0.10054(15) 0.66042(6) 0.0271(5) Uani 1 1 d . . .
H29 H 0.5417 -0.1196 0.6679 0.033 Uiso 1 1 calc R . .
C30 C 0.53229(14) -0.03166(15) 0.62643(6) 0.0276(5) Uani 1 1 d . . .
H30 H 0.5963 -0.0165 0.6192 0.033 Uiso 1 1 calc R . .
C32 C 0.53026(15) 0.05692(14) 0.63762(6) 0.0267(5) Uani 1 1 d . . .
H32 H 0.5488 0.1008 0.6152 0.032 Uiso 1 1 calc R . .
C33 C 0.43490(15) 0.02912(15) 0.65174(6) 0.0257(4) Uani 1 1 d . . .
H33 H 0.3983 0.0515 0.6402 0.031 Uiso 1 1 calc R . .
C36 C -0.15213(17) -0.0972(2) 0.65421(6) 0.0387(6) Uani 1 1 d . . .
H36 H -0.2122 -0.1064 0.6441 0.046 Uiso 1 1 calc R . .
C39 C -0.15058(15) -0.18604(19) 0.65327(7) 0.0375(6) Uani 1 1 d . . .
C37 C -0.13982(16) -0.06923(19) 0.69765(6) 0.0383(6) Uani 1 1 d . . .
H37 H -0.1931 -0.0633 0.7071 0.046 Uiso 1 1 calc R . .
C38 C -0.13628(16) -0.14613(19) 0.71849(6) 0.0381(6) Uani 1 1 d . . .
C40 C -0.12729(16) -0.28665(18) 0.70113(7) 0.0379(6) Uani 1 1 d . . .
H40 H -0.1110 -0.2800 0.7295 0.046 Uiso 1 1 calc R . .
C41 C -0.21425(19) -0.3819(2) 0.69631(9) 0.0583(8) Uani 1 1 d . . .
H41 H -0.2224 -0.3986 0.6680 0.070 Uiso 1 1 calc R . .
C43 C -0.2033(3) -0.4533(3) 0.71841(12) 0.0900(13) Uani 1 1 d . . .
H43A H -0.1464 -0.4515 0.7101 0.135 Uiso 1 1 calc R . .
H43B H -0.2561 -0.5145 0.7131 0.135 Uiso 1 1 calc R . .
H43C H -0.2002 -0.4405 0.7464 0.135 Uiso 1 1 calc R . .
C42 C -0.2997(2) -0.3791(3) 0.71068(14) 0.0936(14) Uani 1 1 d . . .
H42A H -0.2877 -0.3513 0.7367 0.140 Uiso 1 1 calc R . .
H42B H -0.3524 -0.4420 0.7118 0.140 Uiso 1 1 calc R . .
H42C H -0.3135 -0.3422 0.6926 0.140 Uiso 1 1 calc R . .
C20 C -0.04256(15) -0.27594(16) 0.67894(6) 0.0315(5) Uani 1 1 d . . .
C1 C 0.02983(15) -0.23355(15) 0.58103(6) 0.0287(5) Uani 1 1 d . . .
C2 C -0.00787(15) -0.20921(16) 0.54476(6) 0.0312(5) Uani 1 1 d . . .
H2 H -0.0554 -0.1942 0.5542 0.037 Uiso 1 1 calc R . .
C4 C -0.14991(19) -0.3601(2) 0.52956(9) 0.0576(8) Uani 1 1 d . . .
H4A H -0.1425 -0.3829 0.5549 0.086 Uiso 1 1 calc R . .
H4B H -0.1780 -0.4114 0.5110 0.086 Uiso 1 1 calc R . .
H4C H -0.1897 -0.3331 0.5326 0.086 Uiso 1 1 calc R . .
C3 C -0.05540(17) -0.28668(18) 0.51433(7) 0.0404(6) Uani 1 1 d . . .
H3 H -0.0166 -0.3159 0.5102 0.048 Uiso 1 1 calc R . .
C5 C -0.0659(2) -0.2485(2) 0.47538(8) 0.0622(9) Uani 1 1 d . . .
H5A H -0.1002 -0.2159 0.4794 0.093 Uiso 1 1 calc R . .
H5B H -0.0994 -0.2994 0.4570 0.093 Uiso 1 1 calc R . .
H5C H -0.0047 -0.2056 0.4648 0.093 Uiso 1 1 calc R . .
C6 C 0.15126(15) -0.11538(16) 0.51762(6) 0.0270(5) Uani 1 1 d . . .
C7 C 0.06804(16) -0.04121(16) 0.52817(6) 0.0290(5) Uani 1 1 d . . .
C8 C 0.21426(16) -0.01729(15) 0.50437(6) 0.0285(5) Uani 1 1 d . . .
H8 H 0.2301 -0.0156 0.4761 0.034 Uiso 1 1 calc R . .
C9 C 0.15824(15) 0.03166(15) 0.51114(6) 0.0281(5) Uani 1 1 d . . .
H9 H 0.1476 0.0548 0.4859 0.034 Uiso 1 1 calc R . .
C10 C 0.21011(16) 0.11223(16) 0.54009(6) 0.0289(5) Uani 1 1 d . . .
H10 H 0.1741 0.1437 0.5459 0.035 Uiso 1 1 calc R . .
C11 C 0.22724(15) 0.07260(15) 0.57654(6) 0.0278(5) Uani 1 1 d . . .
H11 H 0.2063 0.0788 0.6015 0.033 Uiso 1 1 calc R . .
C12 C 0.27336(15) 0.02881(15) 0.57119(6) 0.0273(5) Uani 1 1 d . . .
H12 H 0.2872 0.0000 0.5919 0.033 Uiso 1 1 calc R . .
C13 C 0.30241(15) 0.02801(15) 0.52957(6) 0.0276(5) Uani 1 1 d . . .
H13 H 0.3377 -0.0054 0.5272 0.033 Uiso 1 1 calc R . .
C14 C 0.36114(15) 0.13007(15) 0.51652(6) 0.0284(5) Uani 1 1 d . . .
H14 H 0.3810 0.1338 0.4887 0.034 Uiso 1 1 calc R . .
C15 C 0.30504(16) 0.17983(15) 0.52190(6) 0.0295(5) Uani 1 1 d . . .
H15 H 0.2974 0.2046 0.4965 0.035 Uiso 1 1 calc R . .
C16 C 0.36047(16) 0.25714(15) 0.55026(6) 0.0307(5) Uani 1 1 d . . .
C17 C 0.44385(15) 0.18158(15) 0.54286(6) 0.0292(5) Uani 1 1 d . . .
C18 C 0.50321(16) 0.31126(15) 0.59118(6) 0.0299(5) Uani 1 1 d . . .
H18 H 0.5466 0.2874 0.5956 0.036 Uiso 1 1 calc R . .
C22 C 0.44838(16) 0.29448(16) 0.62929(6) 0.0290(5) Uani 1 1 d . . .
C19 C 0.56280(17) 0.41323(17) 0.57971(6) 0.0385(6) Uani 1 1 d . . .
H19 H 0.5264 0.4450 0.5839 0.046 Uiso 1 1 calc R . .
C21 C 0.6489(2) 0.4587(2) 0.60563(8) 0.0552(7) Uani 1 1 d . . .
H21A H 0.6303 0.4523 0.6331 0.083 Uiso 1 1 calc R . .
H21B H 0.6860 0.5242 0.5990 0.083 Uiso 1 1 calc R . .
H21C H 0.6855 0.4285 0.6014 0.083 Uiso 1 1 calc R . .
C1A C 0.5919(2) 0.4233(2) 0.53680(8) 0.0580(8) Uani 1 1 d . . .
H1AA H 0.6225 0.3875 0.5319 0.087 Uiso 1 1 calc R . .
H1AB H 0.6345 0.4884 0.5310 0.087 Uiso 1 1 calc R . .
H1AC H 0.5372 0.4005 0.5201 0.087 Uiso 1 1 calc R . .
C46 C -0.10857(19) -0.56722(18) 0.63204(8) 0.0418(6) Uani 1 1 d . . .
C47 C -0.1939(3) -0.6537(2) 0.63708(13) 0.0846(12) Uani 1 1 d . . .
H47A H -0.2298 -0.6694 0.6129 0.127 Uiso 1 1 calc R . .
H47B H -0.2296 -0.6477 0.6584 0.127 Uiso 1 1 calc R . .
H47C H -0.1800 -0.7026 0.6434 0.127 Uiso 1 1 calc R . .
N7 N 0.3846(3) -0.1817(3) 0.46193(11) 0.1035(12) Uani 1 1 d . . .
C49 C 0.4324(2) -0.1034(3) 0.46553(9) 0.0670(9) Uani 1 1 d . . .
C48 C 0.4940(2) -0.0060(2) 0.46853(8) 0.0567(7) Uani 1 1 d . . .
H48A H 0.4739 0.0263 0.4507 0.085 Uiso 1 1 calc R . .
H48B H 0.5565 0.0083 0.4616 0.085 Uiso 1 1 calc R . .
H48C H 0.4936 0.0141 0.4954 0.085 Uiso 1 1 calc R . .
N8 N -0.3837(3) -0.2052(3) 0.62226(12) 0.1025(12) Uani 1 1 d . A .
C45 C -0.3748(3) -0.2585(3) 0.60479(15) 0.0938(13) Uani 1 1 d . . .
C44 C -0.3610(5) -0.3193(5) 0.5816(3) 0.102(4) Uani 0.50 1 d P A 2
H44A H -0.3996 -0.3350 0.5582 0.154 Uiso 1 1 calc R . .
H44B H -0.3778 -0.3755 0.5965 0.154 Uiso 1 1 calc R . .
H44C H -0.2960 -0.2899 0.5740 0.154 Uiso 1 1 calc R . .
N6 N 0.3526(2) 0.2092(3) 0.93413(12) 0.1203(16) Uani 1 1 d . . .
C51 C 0.3999(2) 0.2546(2) 0.90982(10) 0.0620(8) Uani 1 1 d . . .
C50 C 0.4616(2) 0.31464(19) 0.88081(8) 0.0495(7) Uani 1 1 d . . .
H50A H 0.4427 0.2852 0.8551 0.074 Uiso 1 1 calc R . .
H50B H 0.5243 0.3276 0.8866 0.074 Uiso 1 1 calc R . .
H50C H 0.4602 0.3725 0.8807 0.074 Uiso 1 1 calc R . .
O17 O 0.22097(17) 0.0000 0.6667 0.0570(7) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 O15 89.67(6) . 4_556
O1 Cu1 O9 88.90(7) . .
O15 Cu1 O9 167.99(7) 4_556 .
O1 Cu1 O8 164.91(7) . .
O15 Cu1 O8 89.77(7) 4_556 .
O9 Cu1 O8 88.52(7) . .
O1 Cu1 N5 106.02(7) . .
O15 Cu1 N5 94.63(7) 4_556 .
O9 Cu1 N5 97.23(7) . .
O8 Cu1 N5 89.06(7) . .
O1 Cu1 Cu2 84.69(5) . .
O15 Cu1 Cu2 83.19(5) 4_556 .
O9 Cu1 Cu2 84.80(5) . .
O8 Cu1 Cu2 80.27(5) . .
N5 Cu1 Cu2 169.10(6) . .
O2 Cu2 O10 89.87(6) . .
O2 Cu2 O16 90.64(6) . 4_556
O10 Cu2 O16 172.60(7) . 4_556
O2 Cu2 O7 175.51(7) . .
O10 Cu2 O7 89.05(6) . .
O16 Cu2 O7 89.88(6) 4_556 .
O2 Cu2 Cu1 85.62(5) . .
O10 Cu2 Cu1 85.41(5) . .
O16 Cu2 Cu1 87.26(5) 4_556 .
O7 Cu2 Cu1 89.94(5) . .
C23 O1 Cu1 121.23(15) . .
C23 O2 Cu2 121.39(14) . .
C20 O7 Cu2 116.39(15) . .
C20 O8 Cu1 126.37(15) . .
C1 O9 Cu1 121.14(14) . .
C1 O10 Cu2 121.73(14) . .
C22 O15 Cu1 123.03(15) . 4_556
C22 O16 Cu2 119.75(14) . 4_556
C6 N1 C7 112.81(19) . .
C6 N1 C2 123.04(18) . .
C7 N1 C2 123.24(19) . .
C16 N2 C17 112.99(18) . .
C16 N2 C18 123.66(18) . .
C17 N2 C18 122.92(19) . .
C31 N3 C28 112.93(17) . .
C31 N3 C24 123.59(16) . .
C28 N3 C24 123.31(17) . .
C38 N4 C39 112.2(2) . .
C38 N4 C40 123.26(19) . .
C39 N4 C40 124.4(2) . .
C46 N5 Cu1 155.4(2) . .
O1 C23 O2 126.8(2) . .
O1 C23 C24 118.12(19) . .
O2 C23 C24 115.06(18) . .
C34 C35 C36 107.06(18) . .
C34 C35 C37 107.9(2) . 4_556
C36 C35 C37 107.52(19) . 4_556
C34 C35 H35 111.4 . .
C36 C35 H35 111.4 . .
C37 C35 H35 111.4 4_556 .
C34 C34 C35 114.71(12) 4_556 .
C34 C34 H34 122.6 4_556 .
C35 C34 H34 122.6 . .
N3 C24 C25 112.56(18) . .
N3 C24 C23 107.20(16) . .
C25 C24 C23 114.89(18) . .
N3 C24 H24 107.3 . .
C25 C24 H24 107.3 . .
C23 C24 H24 107.3 . .
C27 C25 C26 109.5(2) . .
C27 C25 C24 111.7(2) . .
C26 C25 C24 110.0(2) . .
C27 C25 H25 108.6 . .
C26 C25 H25 108.6 . .
C24 C25 H25 108.6 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O4 C31 N3 124.3(2) . .
O4 C31 C30 127.2(2) . .
N3 C31 C30 108.53(17) . .
O3 C28 N3 123.6(2) . .
O3 C28 C29 127.78(19) . .
N3 C28 C29 108.62(18) . .
C28 C29 C30 104.83(16) . .
C28 C29 C32 109.80(18) . 4_556
C30 C29 C32 109.63(17) . 4_556
C28 C29 H29 110.8 . .
C30 C29 H29 110.8 . .
C32 C29 H29 110.8 4_556 .
C31 C30 C29 104.96(17) . .
C31 C30 C32 110.20(17) . .
C29 C30 C32 109.96(17) . .
C31 C30 H30 110.5 . .
C29 C30 H30 110.5 . .
C32 C30 H30 110.5 . .
C33 C32 C30 108.17(17) . .
C33 C32 C29 107.01(16) . 4_556
C30 C32 C29 106.91(17) . 4_556
C33 C32 H32 111.5 . .
C30 C32 H32 111.5 . .
C29 C32 H32 111.5 4_556 .
C33 C33 C32 114.79(12) 4_556 .
C33 C33 H33 122.6 4_556 .
C32 C33 H33 122.6 . .
C39 C36 C37 104.8(2) . .
C39 C36 C35 110.08(19) . .
C37 C36 C35 109.8(2) . .
C39 C36 H36 110.7 . .
C37 C36 H36 110.7 . .
C35 C36 H36 110.7 . .
O6 C39 N4 123.1(3) . .
O6 C39 C36 127.8(2) . .
N4 C39 C36 109.0(2) . .
C38 C37 C36 104.8(2) . .
C38 C37 C35 110.55(19) . 4_556
C36 C37 C35 109.51(19) . 4_556
C38 C37 H37 110.6 . .
C36 C37 H37 110.6 . .
C35 C37 H37 110.6 4_556 .
O5 C38 N4 123.1(2) . .
O5 C38 C37 127.8(2) . .
N4 C38 C37 109.09(19) . .
N4 C40 C41 114.3(2) . .
N4 C40 C20 108.56(18) . .
C41 C40 C20 114.0(2) . .
N4 C40 H40 106.4 . .
C41 C40 H40 106.4 . .
C20 C40 H40 106.4 . .
C43 C41 C42 110.4(3) . .
C43 C41 C40 110.0(3) . .
C42 C41 C40 110.3(3) . .
C43 C41 H41 108.7 . .
C42 C41 H41 108.7 . .
C40 C41 H41 108.7 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O8 C20 O7 126.7(2) . .
O8 C20 C40 117.6(2) . .
O7 C20 C40 115.7(2) . .
O9 C1 O10 126.6(2) . .
O9 C1 C2 118.91(19) . .
O10 C1 C2 114.53(19) . .
N1 C2 C3 112.85(18) . .
N1 C2 C1 107.51(17) . .
C3 C2 C1 115.6(2) . .
N1 C2 H2 106.8 . .
C3 C2 H2 106.8 . .
C1 C2 H2 106.8 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C4 C3 C5 110.2(2) . .
C4 C3 C2 109.7(2) . .
C5 C3 C2 111.0(2) . .
C4 C3 H3 108.6 . .
C5 C3 H3 108.6 . .
C2 C3 H3 108.6 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O12 C6 N1 123.6(2) . .
O12 C6 C8 127.7(2) . .
N1 C6 C8 108.58(18) . .
O11 C7 N1 123.9(2) . .
O11 C7 C9 127.6(2) . .
N1 C7 C9 108.52(19) . .
C6 C8 C9 104.67(17) . .
C6 C8 C13 110.04(17) . .
C9 C8 C13 109.98(17) . .
C6 C8 H8 110.7 . .
C9 C8 H8 110.7 . .
C13 C8 H8 110.7 . .
C7 C9 C8 104.94(18) . .
C7 C9 C10 110.92(17) . .
C8 C9 C10 109.57(17) . .
C7 C9 H9 110.4 . .
C8 C9 H9 110.4 . .
C10 C9 H9 110.4 . .
C11 C10 C15 107.67(18) . .
C11 C10 C9 107.17(18) . .
C15 C10 C9 107.67(17) . .
C11 C10 H10 111.4 . .
C15 C10 H10 111.4 . .
C9 C10 H10 111.4 . .
C12 C11 C10 115.04(19) . .
C12 C11 H11 122.5 . .
C10 C11 H11 122.5 . .
C11 C12 C13 114.72(19) . .
C11 C12 H12 122.6 . .
C13 C12 H12 122.6 . .
C12 C13 C8 107.44(17) . .
C12 C13 C14 106.99(18) . .
C8 C13 C14 107.70(17) . .
C12 C13 H13 111.5 . .
C8 C13 H13 111.5 . .
C14 C13 H13 111.5 . .
C17 C14 C15 104.57(18) . .
C17 C14 C13 110.62(17) . .
C15 C14 C13 109.74(17) . .
C17 C14 H14 110.6 . .
C15 C14 H14 110.6 . .
C13 C14 H14 110.6 . .
C16 C15 C10 109.52(17) . .
C16 C15 C14 105.06(18) . .
C10 C15 C14 109.40(18) . .
C16 C15 H15 110.9 . .
C10 C15 H15 110.9 . .
C14 C15 H15 110.9 . .
O13 C16 N2 124.1(2) . .
O13 C16 C15 127.4(2) . .
N2 C16 C15 108.52(18) . .
O14 C17 N2 124.2(2) . .
O14 C17 C14 126.9(2) . .
N2 C17 C14 108.85(18) . .
N2 C18 C19 114.04(18) . .
N2 C18 C22 107.94(18) . .
C19 C18 C22 114.61(19) . .
N2 C18 H18 106.6 . .
C19 C18 H18 106.6 . .
C22 C18 H18 106.6 . .
O15 C22 O16 126.6(2) . .
O15 C22 C18 118.1(2) . .
O16 C22 C18 115.35(19) . .
C21 C19 C1A 109.5(2) . .
C21 C19 C18 109.3(2) . .
C1A C19 C18 111.2(2) . .
C21 C19 H19 108.9 . .
C1A C19 H19 108.9 . .
C18 C19 H19 108.9 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C1A H1AA 109.5 . .
C19 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
C19 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N5 C46 C47 178.8(3) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
N7 C49 C48 177.5(4) . .
C49 C48 H48A 109.5 . .
C49 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C49 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N8 C45 C44 176.3(7) . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N6 C51 C50 177.2(4) . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9653(16) .
Cu1 O15 1.9702(15) 4_556
Cu1 O9 1.9693(15) .
Cu1 O8 1.9755(17) .
Cu1 N5 2.156(2) .
Cu1 Cu2 2.5743(4) .
Cu2 O2 1.9389(15) .
Cu2 O10 1.9396(14) .
Cu2 O16 1.9406(14) 4_556
Cu2 O7 1.9462(15) .
O1 C23 1.256(3) .
O2 C23 1.258(3) .
O3 C28 1.211(3) .
O4 C31 1.210(3) .
O5 C38 1.214(3) .
O6 C39 1.217(3) .
O7 C20 1.261(3) .
O8 C20 1.248(3) .
O9 C1 1.252(3) .
O10 C1 1.262(3) .
O11 C7 1.212(3) .
O12 C6 1.211(3) .
O13 C16 1.204(3) .
O14 C17 1.209(3) .
O15 C22 1.258(3) .
O15 Cu1 1.9702(15) 4_556
O16 C22 1.261(3) .
O16 Cu2 1.9406(14) 4_556
N1 C6 1.386(3) .
N1 C7 1.390(3) .
N1 C2 1.458(3) .
N2 C16 1.391(3) .
N2 C17 1.391(3) .
N2 C18 1.463(3) .
N3 C31 1.385(3) .
N3 C28 1.392(3) .
N3 C24 1.463(3) .
N4 C38 1.391(3) .
N4 C39 1.392(3) .
N4 C40 1.453(3) .
N5 C46 1.125(3) .
C23 C24 1.544(3) .
C35 C34 1.506(3) .
C35 C36 1.544(4) .
C35 C37 1.549(4) 4_556
C35 H35 1.0000 .
C34 C34 1.324(5) 4_556
C34 H34 0.9500 .
C24 C25 1.533(3) .
C24 H24 1.0000 .
C25 C27 1.512(4) .
C25 C26 1.529(3) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C31 C30 1.516(3) .
C28 C29 1.511(3) .
C29 C30 1.535(3) .
C29 C32 1.554(3) 4_556
C29 H29 1.0000 .
C30 C32 1.549(3) .
C30 H30 1.0000 .
C32 C33 1.503(3) .
C32 C29 1.554(3) 4_556
C32 H32 1.0000 .
C33 C33 1.326(4) 4_556
C33 H33 0.9500 .
C36 C39 1.502(4) .
C36 C37 1.543(3) .
C36 H36 1.0000 .
C37 C38 1.499(4) .
C37 C35 1.549(4) 4_556
C37 H37 1.0000 .
C40 C41 1.539(4) .
C40 C20 1.539(3) .
C40 H40 1.0000 .
C41 C43 1.502(5) .
C41 C42 1.535(5) .
C41 H41 1.0000 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C1 C2 1.538(3) .
C2 C3 1.540(3) .
C2 H2 1.0000 .
C4 C3 1.531(4) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C3 C5 1.527(4) .
C3 H3 1.0000 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C8 1.511(3) .
C7 C9 1.506(3) .
C8 C9 1.541(3) .
C8 C13 1.543(3) .
C8 H8 1.0000 .
C9 C10 1.545(3) .
C9 H9 1.0000 .
C10 C11 1.508(3) .
C10 C15 1.548(3) .
C10 H10 1.0000 .
C11 C12 1.317(3) .
C11 H11 0.9500 .
C12 C13 1.509(3) .
C12 H12 0.9500 .
C13 C14 1.551(3) .
C13 H13 1.0000 .
C14 C17 1.510(3) .
C14 C15 1.547(3) .
C14 H14 1.0000 .
C15 C16 1.510(3) .
C15 H15 1.0000 .
C18 C19 1.537(3) .
C18 C22 1.539(3) .
C18 H18 1.0000 .
C19 C21 1.533(4) .
C19 C1A 1.531(3) .
C19 H19 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C46 C47 1.449(4) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
N7 C49 1.150(5) .
C49 C48 1.433(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N8 C45 1.145(6) .
C45 C44 1.396(8) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N6 C51 1.138(5) .
C51 C50 1.424(4) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
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
O1 Cu1 Cu2 O2 3.47(6) . .
O15 Cu1 Cu2 O2 93.77(6) 4_556 .
O9 Cu1 Cu2 O2 -85.91(7) . .
O8 Cu1 Cu2 O2 -175.29(7) . .
N5 Cu1 Cu2 O2 172.8(3) . .
O1 Cu1 Cu2 O10 93.69(6) . .
O15 Cu1 Cu2 O10 -176.01(7) 4_556 .
O9 Cu1 Cu2 O10 4.31(7) . .
O8 Cu1 Cu2 O10 -85.07(7) . .
N5 Cu1 Cu2 O10 -97.0(3) . .
O1 Cu1 Cu2 O16 -87.38(6) . 4_556
O15 Cu1 Cu2 O16 2.92(7) 4_556 4_556
O9 Cu1 Cu2 O16 -176.76(7) . 4_556
O8 Cu1 Cu2 O16 93.86(7) . 4_556
N5 Cu1 Cu2 O16 81.9(3) . 4_556
O1 Cu1 Cu2 O7 -177.26(6) . .
O15 Cu1 Cu2 O7 -86.96(7) 4_556 .
O9 Cu1 Cu2 O7 93.36(7) . .
O8 Cu1 Cu2 O7 3.98(6) . .
N5 Cu1 Cu2 O7 -7.9(3) . .
O15 Cu1 O1 C23 -86.30(16) 4_556 .
O9 Cu1 O1 C23 81.78(16) . .
O8 Cu1 O1 C23 1.6(3) . .
N5 Cu1 O1 C23 178.98(15) . .
Cu2 Cu1 O1 C23 -3.10(15) . .
O10 Cu2 O2 C23 -90.41(15) . .
O16 Cu2 O2 C23 82.21(15) 4_556 .
O7 Cu2 O2 C23 -14.3(9) . .
Cu1 Cu2 O2 C23 -5.00(14) . .
O2 Cu2 O7 C20 4.1(9) . .
O10 Cu2 O7 C20 80.24(16) . .
O16 Cu2 O7 C20 -92.44(16) 4_556 .
Cu1 Cu2 O7 C20 -5.18(15) . .
O1 Cu1 O8 C20 -8.9(4) . .
O15 Cu1 O8 C20 79.01(18) 4_556 .
O9 Cu1 O8 C20 -89.10(18) . .
N5 Cu1 O8 C20 173.64(18) . .
Cu2 Cu1 O8 C20 -4.12(17) . .
O1 Cu1 O9 C1 -89.85(17) . .
O15 Cu1 O9 C1 -6.6(4) 4_556 .
O8 Cu1 O9 C1 75.28(17) . .
N5 Cu1 O9 C1 164.15(17) . .
Cu2 Cu1 O9 C1 -5.08(16) . .
O2 Cu2 O10 C1 80.60(16) . .
O16 Cu2 O10 C1 -13.3(6) 4_556 .
O7 Cu2 O10 C1 -95.04(16) . .
Cu1 Cu2 O10 C1 -5.02(15) . .
O1 Cu1 N5 C46 177.8(5) . .
O15 Cu1 N5 C46 86.8(5) 4_556 .
O9 Cu1 N5 C46 -91.3(5) . .
O8 Cu1 N5 C46 -2.9(5) . .
Cu2 Cu1 N5 C46 8.8(7) . .
Cu1 O1 C23 O2 0.2(3) . .
Cu1 O1 C23 C24 -178.06(13) . .
Cu2 O2 C23 O1 4.4(3) . .
Cu2 O2 C23 C24 -177.26(12) . .
C36 C35 C34 C34 -58.1(3) . 4_556
C37 C35 C34 C34 57.4(3) 4_556 4_556
C31 N3 C24 C25 111.7(2) . .
C28 N3 C24 C25 -73.3(2) . .
C31 N3 C24 C23 -121.0(2) . .
C28 N3 C24 C23 54.0(2) . .
O1 C23 C24 N3 -136.40(18) . .
O2 C23 C24 N3 45.1(2) . .
O1 C23 C24 C25 -10.5(3) . .
O2 C23 C24 C25 170.99(18) . .
N3 C24 C25 C27 -41.6(3) . .
C23 C24 C25 C27 -164.7(2) . .
N3 C24 C25 C26 -163.36(19) . .
C23 C24 C25 C26 73.6(2) . .
C28 N3 C31 O4 -179.3(2) . .
C24 N3 C31 O4 -3.8(3) . .
C28 N3 C31 C30 -0.7(2) . .
C24 N3 C31 C30 174.81(18) . .
C31 N3 C28 O3 177.3(2) . .
C24 N3 C28 O3 1.8(3) . .
C31 N3 C28 C29 -1.7(2) . .
C24 N3 C28 C29 -177.14(18) . .
O3 C28 C29 C30 -175.7(2) . .
N3 C28 C29 C30 3.2(2) . .
O3 C28 C29 C32 -58.0(3) . 4_556
N3 C28 C29 C32 120.88(18) . 4_556
O4 C31 C30 C29 -178.8(2) . .
N3 C31 C30 C29 2.6(2) . .
O4 C31 C30 C32 62.9(3) . .
N3 C31 C30 C32 -115.73(19) . .
C28 C29 C30 C31 -3.4(2) . .
C32 C29 C30 C31 -121.23(18) 4_556 .
C28 C29 C30 C32 115.08(19) . .
C32 C29 C30 C32 -2.7(2) 4_556 .
C31 C30 C32 C33 62.8(2) . .
C29 C30 C32 C33 -52.4(2) . .
C31 C30 C32 C29 177.76(17) . 4_556
C29 C30 C32 C29 62.5(2) . 4_556
C30 C32 C33 C33 57.1(3) . 4_556
C29 C32 C33 C33 -57.7(3) 4_556 4_556
C34 C35 C36 C39 -58.7(2) . .
C37 C35 C36 C39 -174.47(18) 4_556 .
C34 C35 C36 C37 56.1(3) . .
C37 C35 C36 C37 -59.6(2) 4_556 .
C38 N4 C39 O6 179.4(2) . .
C40 N4 C39 O6 4.0(4) . .
C38 N4 C39 C36 1.3(3) . .
C40 N4 C39 C36 -174.1(2) . .
C37 C36 C39 O6 -177.2(2) . .
C35 C36 C39 O6 -59.2(3) . .
C37 C36 C39 N4 0.8(2) . .
C35 C36 C39 N4 118.81(19) . .
C39 C36 C37 C38 -2.4(2) . .
C35 C36 C37 C38 -120.6(2) . .
C39 C36 C37 C35 116.2(2) . 4_556
C35 C36 C37 C35 -2.0(3) . 4_556
C39 N4 C38 O5 177.9(2) . .
C40 N4 C38 O5 -6.7(4) . .
C39 N4 C38 C37 -2.9(3) . .
C40 N4 C38 C37 172.5(2) . .
C36 C37 C38 O5 -177.6(2) . .
C35 C37 C38 O5 64.4(3) 4_556 .
C36 C37 C38 N4 3.2(2) . .
C35 C37 C38 N4 -114.7(2) 4_556 .
C38 N4 C40 C41 112.8(3) . .
C39 N4 C40 C41 -72.3(3) . .
C38 N4 C40 C20 -118.6(2) . .
C39 N4 C40 C20 56.2(3) . .
N4 C40 C41 C43 -162.6(2) . .
C20 C40 C41 C43 71.7(3) . .
N4 C40 C41 C42 -40.5(4) . .
C20 C40 C41 C42 -166.3(3) . .
Cu1 O8 C20 O7 1.4(3) . .
Cu1 O8 C20 C40 -177.44(14) . .
Cu2 O7 C20 O8 3.9(3) . .
Cu2 O7 C20 C40 -177.32(14) . .
N4 C40 C20 O8 -134.4(2) . .
C41 C40 C20 O8 -5.7(3) . .
N4 C40 C20 O7 46.7(3) . .
C41 C40 C20 O7 175.4(2) . .
Cu1 O9 C1 O10 3.0(3) . .
Cu1 O9 C1 C2 -175.59(14) . .
Cu2 O10 C1 O9 2.8(3) . .
Cu2 O10 C1 C2 -178.59(13) . .
C6 N1 C2 C3 -72.8(3) . .
C7 N1 C2 C3 118.9(2) . .
C6 N1 C2 C1 55.8(2) . .
C7 N1 C2 C1 -112.5(2) . .
O9 C1 C2 N1 -135.9(2) . .
O10 C1 C2 N1 45.3(2) . .
O9 C1 C2 C3 -8.9(3) . .
O10 C1 C2 C3 172.33(19) . .
N1 C2 C3 C4 -161.9(2) . .
C1 C2 C3 C4 73.8(3) . .
N1 C2 C3 C5 -39.9(3) . .
C1 C2 C3 C5 -164.2(2) . .
C7 N1 C6 O12 170.45(19) . .
C2 N1 C6 O12 1.0(3) . .
C7 N1 C6 C8 -6.8(2) . .
C2 N1 C6 C8 -176.21(17) . .
C6 N1 C7 O11 -171.37(19) . .
C2 N1 C7 O11 -2.0(3) . .
C6 N1 C7 C9 7.3(2) . .
C2 N1 C7 C9 176.66(17) . .
O12 C6 C8 C9 -173.7(2) . .
N1 C6 C8 C9 3.4(2) . .
O12 C6 C8 C13 -55.5(3) . .
N1 C6 C8 C13 121.57(18) . .
O11 C7 C9 C8 174.0(2) . .
N1 C7 C9 C8 -4.6(2) . .
O11 C7 C9 C10 55.7(3) . .
N1 C7 C9 C10 -122.85(18) . .
C6 C8 C9 C7 0.7(2) . .
C13 C8 C9 C7 -117.47(18) . .
C6 C8 C9 C10 119.85(18) . .
C13 C8 C9 C10 1.7(2) . .
C7 C9 C10 C11 59.8(2) . .
C8 C9 C10 C11 -55.6(2) . .
C7 C9 C10 C15 175.40(17) . .
C8 C9 C10 C15 60.0(2) . .
C15 C10 C11 C12 -58.5(2) . .
C9 C10 C11 C12 57.1(2) . .
C10 C11 C12 C13 1.2(3) . .
C11 C12 C13 C8 -58.2(2) . .
C11 C12 C13 C14 57.2(2) . .
C6 C8 C13 C12 -61.4(2) . .
C9 C8 C13 C12 53.4(2) . .
C6 C8 C13 C14 -176.30(17) . .
C9 C8 C13 C14 -61.5(2) . .
C12 C13 C14 C17 58.7(2) . .
C8 C13 C14 C17 173.95(17) . .
C12 C13 C14 C15 -56.2(2) . .
C8 C13 C14 C15 59.1(2) . .
C11 C10 C15 C16 -61.5(2) . .
C9 C10 C15 C16 -176.80(17) . .
C11 C10 C15 C14 53.1(2) . .
C9 C10 C15 C14 -62.2(2) . .
C17 C14 C15 C16 1.0(2) . .
C13 C14 C15 C16 119.71(18) . .
C17 C14 C15 C10 -116.44(18) . .
C13 C14 C15 C10 2.2(2) . .
C17 N2 C16 O13 177.5(2) . .
C18 N2 C16 O13 4.9(3) . .
C17 N2 C16 C15 -0.2(2) . .
C18 N2 C16 C15 -172.83(18) . .
C10 C15 C16 O13 -60.8(3) . .
C14 C15 C16 O13 -178.2(2) . .
C10 C15 C16 N2 116.81(19) . .
C14 C15 C16 N2 -0.6(2) . .
C16 N2 C17 O14 -177.5(2) . .
C18 N2 C17 O14 -4.8(3) . .
C16 N2 C17 C14 0.9(2) . .
C18 N2 C17 C14 173.60(18) . .
C15 C14 C17 O14 177.1(2) . .
C13 C14 C17 O14 59.1(3) . .
C15 C14 C17 N2 -1.2(2) . .
C13 C14 C17 N2 -119.24(19) . .
C16 N2 C18 C19 -71.7(3) . .
C17 N2 C18 C19 116.4(2) . .
C16 N2 C18 C22 56.9(3) . .
C17 N2 C18 C22 -115.1(2) . .
Cu1 O15 C22 O16 -0.2(3) 4_556 .
Cu1 O15 C22 C18 -178.85(14) 4_556 .
Cu2 O16 C22 O15 4.0(3) 4_556 .
Cu2 O16 C22 C18 -177.29(14) 4_556 .
N2 C18 C22 O15 -136.2(2) . .
C19 C18 C22 O15 -8.0(3) . .
N2 C18 C22 O16 45.0(2) . .
C19 C18 C22 O16 173.23(19) . .
N2 C18 C19 C21 -159.1(2) . .
C22 C18 C19 C21 75.8(3) . .
N2 C18 C19 C1A -38.2(3) . .
C22 C18 C19 C1A -163.3(2) . .
Cu1 N5 C46 C47 94(19) . .
