#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:47:14 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218756.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_7218756
loop_
_publ_author_name
'You, Xiuli'
'Wei, Zhenhong'
'Wang, Hailong'
'li, dongping'
'Liu, Jian'
'Xu, Beibei'
'Liu, Xiaoming'
_publ_section_title
;
 Synthesis of two copper clusters and their catalysis towards the
 oxidation of benzene into phenol
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA12832J
_journal_year                    2014
_chemical_formula_moiety
'C70 H74 Cu6 N10 O8, 3(C4 H10 O), 2(C3 H7 N O), 4(Cl O4)'
_chemical_formula_sum            'C88 H118 Cl4 Cu6 N12 O29'
_chemical_formula_weight         2331.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.282(12)
_cell_angle_beta                 96.731(11)
_cell_angle_gamma                107.393(8)
_cell_formula_units_Z            1
_cell_length_a                   12.193(8)
_cell_length_b                   13.320(9)
_cell_length_c                   19.035(17)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.21
_cell_volume                     2744(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.314
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0927P)²+0.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                5708
_reflns_number_total             8942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra12832j2.cif
_cod_data_source_block           t
_cod_database_code               7218756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -0.04791(3) 0.43148(3) 0.41050(2) 0.03602(11) Uani 1 1 d . . .
Cu2 Cu 0.09566(3) 0.46234(3) 0.29426(2) 0.03708(11) Uani 1 1 d . . .
Cu3 Cu 0.18890(3) 0.64690(3) 0.48589(2) 0.03482(11) Uani 1 1 d . . .
O1 O 0.21319(17) 0.61678(17) 0.58204(12) 0.0415(6) Uani 1 1 d . . .
O2 O -0.06524(17) 0.45297(18) 0.31408(12) 0.0468(7) Uani 1 1 d . . .
O3 O 0.11841(15) 0.47023(15) 0.39960(11) 0.0349(6) Uani 1 1 d . . .
O4 O 0.02643(16) 0.61108(15) 0.50007(11) 0.0355(6) Uani 1 1 d . . .
O5 O 0.1127(2) 0.2414(2) 0.48624(18) 0.0839(11) Uani 1 1 d . . .
O6 O 0.2623(2) 0.3555(2) 0.44854(19) 0.0878(11) Uani 1 1 d . . .
O7 O 0.3099(2) 0.2753(3) 0.53606(17) 0.0933(12) Uani 1 1 d . . .
O8 O 0.2234(3) 0.1642(2) 0.41188(19) 0.1010(12) Uani 1 1 d . . .
O9 O 0.0373(4) 0.8209(4) 0.16517(19) 0.162(4) Uani 0.457(4) 1 d PDU A 1
O9A O -0.0724(3) 0.7910(4) 0.0971(3) 0.218(4) Uani 0.543(4) 1 d PDU A 2
O10 O 0.0139(4) 0.8309(3) 0.0510(2) 0.163(3) Uani 0.457(4) 1 d PDU A 1
O10A O 0.0977(4) 0.8346(3) 0.0517(2) 0.161(3) Uani 0.543(4) 1 d PDU A 2
O11 O -0.0512(4) 0.6674(3) 0.0659(3) 0.169(4) Uani 0.457(4) 1 d PDU A 1
O11A O 0.1056(4) 0.8070(4) 0.1670(2) 0.150(3) Uani 0.543(4) 1 d PDU A 2
O12 O 0.1397(3) 0.7551(4) 0.0861(3) 0.188(4) Uani 0.457(4) 1 d PDU A 1
O12A O 0.0111(5) 0.6545(3) 0.0547(3) 0.152(3) Uani 0.543(4) 1 d PDU A 2
O13 O 0.6188(2) 0.9724(3) 0.4052(2) 0.0998(13) Uani 1 1 d . . .
O14 O 0.3863(3) 0.4283(4) 0.1397(3) 0.152(2) Uani 1 1 d . . .
Cl1 Cl 0.22740(7) 0.25889(7) 0.47122(6) 0.0562(3) Uani 1 1 d . . .
Cl2 Cl 0.03688(13) 0.77007(9) 0.09230(8) 0.1104(6) Uani 0.457(4) 1 d PD A 1
Cl2A Cl 0.03688(13) 0.77007(9) 0.09230(8) 0.1104(6) Uani 0.543(4) 1 d PD A 2
N1 N 0.1952(2) 0.75664(18) 0.43327(14) 0.0377(7) Uani 1 1 d . . .
N2 N 0.36138(19) 0.68104(18) 0.47771(14) 0.0349(7) Uani 1 1 d . . .
N3 N 0.0971(2) 0.3008(2) 0.23777(16) 0.0504(9) Uani 1 1 d . . .
N4 N 0.0489(2) 0.4577(2) 0.18841(14) 0.0409(8) Uani 1 1 d . . .
N5 N 0.24791(19) 0.59240(18) 0.29471(14) 0.0352(7) Uani 1 1 d . . .
N6 N 0.7984(3) 0.9963(3) 0.3763(3) 0.1015(16) Uani 1 1 d . . .
C1 C 0.3066(3) 0.7006(2) 0.63743(18) 0.0411(10) Uani 1 1 d . . .
C2 C 0.2944(3) 0.7568(3) 0.70855(19) 0.0519(11) Uani 1 1 d . . .
H2 H 0.2213 0.7377 0.7210 0.062 Uiso 1 1 calc R . .
C3 C 0.3914(3) 0.8416(3) 0.7611(2) 0.0627(13) Uani 1 1 d . . .
H3 H 0.3836 0.8770 0.8094 0.075 Uiso 1 1 calc R . .
C4 C 0.5009(3) 0.8743(3) 0.7422(2) 0.0647(14) Uani 1 1 d . . .
C5 C 0.6086(4) 0.9715(4) 0.8005(3) 0.106(2) Uani 1 1 d . . .
H5A H 0.6630 0.9410 0.8191 0.160 Uiso 1 1 calc R . .
H5B H 0.5821 1.0116 0.8418 0.160 Uiso 1 1 calc R . .
H5C H 0.6472 1.0218 0.7766 0.160 Uiso 1 1 calc R . .
C6 C 0.5123(3) 0.8191(3) 0.6731(2) 0.0526(12) Uani 1 1 d . . .
H6 H 0.5857 0.8396 0.6612 0.063 Uiso 1 1 calc R . .
C7 C 0.4173(3) 0.7319(3) 0.61879(18) 0.0423(10) Uani 1 1 d . . .
C8 C 0.4309(3) 0.6678(3) 0.54338(19) 0.0467(11) Uani 1 1 d . . .
H8A H 0.4060 0.5887 0.5371 0.056 Uiso 1 1 calc R . .
H8B H 0.5138 0.6925 0.5422 0.056 Uiso 1 1 calc R . .
C9 C 0.4003(3) 0.8013(2) 0.48287(19) 0.0444(10) Uani 1 1 d . . .
H9A H 0.4162 0.8497 0.5351 0.053 Uiso 1 1 calc R . .
H9B H 0.4726 0.8199 0.4651 0.053 Uiso 1 1 calc R . .
C10 C 0.3065(3) 0.8203(2) 0.43607(18) 0.0400(9) Uani 1 1 d . . .
C11 C 0.3264(3) 0.8956(3) 0.3982(2) 0.0561(11) Uani 1 1 d . . .
H11 H 0.4030 0.9400 0.4009 0.067 Uiso 1 1 calc R . .
C12 C 0.2308(3) 0.9042(3) 0.3559(2) 0.0693(12) Uani 1 1 d . . .
H12 H 0.2437 0.9543 0.3300 0.083 Uiso 1 1 calc R . .
C13 C 0.1184(3) 0.8400(3) 0.3522(2) 0.0614(12) Uani 1 1 d . . .
H13 H 0.0540 0.8451 0.3240 0.074 Uiso 1 1 calc R . .
C14 C 0.1036(3) 0.7665(3) 0.3919(2) 0.0545(11) Uani 1 1 d . . .
H14 H 0.0273 0.7221 0.3900 0.065 Uiso 1 1 calc R . .
C15 C 0.3823(2) 0.6068(2) 0.40689(17) 0.0372(9) Uani 1 1 d . . .
H15A H 0.4634 0.6100 0.4169 0.045 Uiso 1 1 calc R . .
H15B H 0.3318 0.5298 0.3962 0.045 Uiso 1 1 calc R . .
C16 C 0.3605(2) 0.6361(2) 0.33865(17) 0.0372(9) Uani 1 1 d . . .
C17 C 0.4515(3) 0.7064(3) 0.31960(18) 0.0447(10) Uani 1 1 d . . .
H17 H 0.5280 0.7324 0.3485 0.054 Uiso 1 1 calc R . .
C18 C 0.4305(3) 0.7383(3) 0.2587(2) 0.0549(11) Uani 1 1 d . . .
H18 H 0.4917 0.7868 0.2467 0.066 Uiso 1 1 calc R . .
C19 C 0.3160(3) 0.6970(3) 0.2149(2) 0.0528(11) Uani 1 1 d . . .
H19 H 0.2988 0.7180 0.1736 0.063 Uiso 1 1 calc R . .
C20 C 0.2284(3) 0.6236(2) 0.23459(18) 0.0421(10) Uani 1 1 d . . .
C21 C 0.1034(3) 0.5731(3) 0.1882(2) 0.0496(11) Uani 1 1 d . . .
H21A H 0.0583 0.6188 0.2092 0.060 Uiso 1 1 calc R . .
H21B H 0.1032 0.5708 0.1368 0.060 Uiso 1 1 calc R . .
C22 C -0.0835(3) 0.4170(3) 0.1603(2) 0.0531(12) Uani 1 1 d . . .
H22A H -0.1014 0.4147 0.1087 0.064 Uiso 1 1 calc R . .
H22B H -0.1178 0.3412 0.1603 0.064 Uiso 1 1 calc R . .
C23 C -0.1384(3) 0.4905(3) 0.20776(19) 0.0474(11) Uani 1 1 d . . .
C24 C -0.1969(3) 0.5484(3) 0.1776(2) 0.0648(13) Uani 1 1 d . . .
H24 H -0.1987 0.5418 0.1274 0.078 Uiso 1 1 calc R . .
C25 C -0.2517(3) 0.6141(4) 0.2170(2) 0.0773(14) Uani 1 1 d . . .
C26 C -0.3053(4) 0.6855(4) 0.1866(3) 0.1185(19) Uani 1 1 d . . .
H26A H -0.3029 0.6699 0.1343 0.178 Uiso 1 1 calc R . .
H26B H -0.2613 0.7634 0.2146 0.178 Uiso 1 1 calc R . .
H26C H -0.3857 0.6685 0.1913 0.178 Uiso 1 1 calc R . .
C27 C -0.2491(3) 0.6190(3) 0.2927(2) 0.0680(14) Uani 1 1 d . . .
H27 H -0.2868 0.6614 0.3217 0.082 Uiso 1 1 calc R . .
C28 C -0.1919(3) 0.5623(3) 0.3246(2) 0.0522(11) Uani 1 1 d . . .
H28 H -0.1930 0.5656 0.3740 0.063 Uiso 1 1 calc R . .
C29 C -0.1329(3) 0.5006(3) 0.28314(18) 0.0421(10) Uani 1 1 d . . .
C30 C 0.0976(3) 0.3809(3) 0.13934(19) 0.0501(11) Uani 1 1 d . . .
H30A H 0.1788 0.4218 0.1407 0.060 Uiso 1 1 calc R . .
H30B H 0.0528 0.3532 0.0876 0.060 Uiso 1 1 calc R . .
C31 C 0.0925(3) 0.2826(3) 0.1649(2) 0.0554(12) Uani 1 1 d . . .
C32 C 0.0875(4) 0.1792(3) 0.1157(2) 0.0799(16) Uani 1 1 d U . .
H32 H 0.0838 0.1667 0.0645 0.096 Uiso 1 1 calc R . .
C33 C 0.0880(5) 0.0956(3) 0.1452(3) 0.112(2) Uani 1 1 d U . .
H33 H 0.0840 0.0256 0.1135 0.134 Uiso 1 1 calc R . .
C34 C 0.0945(5) 0.1157(4) 0.2203(3) 0.0946(18) Uani 1 1 d U . .
H34 H 0.0963 0.0610 0.2411 0.114 Uiso 1 1 calc R . .
C35 C 0.0983(4) 0.2177(3) 0.2634(2) 0.0700(14) Uani 1 1 d . . .
H35 H 0.1019 0.2314 0.3146 0.084 Uiso 1 1 calc R . .
C36 C 0.8687(8) 1.0292(9) 0.3173(5) 0.269(6) Uani 1 1 d . . .
H36A H 0.9297 1.1015 0.3417 0.403 Uiso 1 1 calc R . .
H36B H 0.8158 1.0320 0.2770 0.403 Uiso 1 1 calc R . .
H36C H 0.9035 0.9741 0.2971 0.403 Uiso 1 1 calc R . .
C37 C 0.8601(10) 0.9659(6) 0.4272(5) 0.254(6) Uani 1 1 d . . .
H37A H 0.8074 0.9309 0.4537 0.381 Uiso 1 1 calc R . .
H37B H 0.9216 1.0316 0.4627 0.381 Uiso 1 1 calc R . .
H37C H 0.8944 0.9141 0.4005 0.381 Uiso 1 1 calc R . .
C38 C 0.6919(6) 0.9903(6) 0.3800(6) 0.275(5) Uani 1 1 d . . .
H38 H 0.6666 1.0130 0.3412 0.330 Uiso 1 1 calc R . .
C39 C 0.3479(7) 0.4827(8) 0.0408(4) 0.231(6) Uani 1 1 d . . .
H39A H 0.2845 0.4901 0.0649 0.347 Uiso 1 1 calc R . .
H39B H 0.3206 0.4594 -0.0129 0.347 Uiso 1 1 calc R . .
H39C H 0.4117 0.5537 0.0585 0.347 Uiso 1 1 calc R . .
C40 C 0.3886(9) 0.3997(8) 0.0585(5) 0.249(6) Uani 1 1 d . . .
H40A H 0.4676 0.4081 0.0507 0.299 Uiso 1 1 calc R . .
H40B H 0.3357 0.3239 0.0289 0.299 Uiso 1 1 calc R . .
C41 C 0.4358(6) 0.3926(5) 0.2501(5) 0.162(4) Uani 1 1 d . . .
H41A H 0.4836 0.4693 0.2792 0.243 Uiso 1 1 calc R . .
H41B H 0.4639 0.3436 0.2691 0.243 Uiso 1 1 calc R . .
H41C H 0.3553 0.3803 0.2538 0.243 Uiso 1 1 calc R . .
C42 C 0.4427(6) 0.3695(6) 0.1716(5) 0.172(4) Uani 1 1 d . . .
H42A H 0.5247 0.3918 0.1683 0.206 Uiso 1 1 calc R . .
H42B H 0.4054 0.2895 0.1437 0.206 Uiso 1 1 calc R . .
H4' H 0.001(2) 0.659(2) 0.5051(15) 0.031(8) Uiso 1 1 d . . .
H3' H 0.153(2) 0.432(2) 0.4114(16) 0.036(8) Uiso 1 1 d . . .
C46 C -0.2710(13) -0.0282(11) 0.0577(8) 0.177(6) Uani 0.50 1 d PDU . .
H46A H -0.2976 -0.0740 0.0045 0.213 Uiso 0.50 1 calc PR . .
H46B H -0.1856 0.0036 0.0677 0.213 Uiso 0.50 1 calc PR . .
O15 O -0.3124(9) 0.0653(9) 0.0668(6) 0.185(4) Uani 0.50 1 d PDU . .
C45 C -0.2929(19) -0.0912(12) 0.0912(10) 0.259(9) Uani 0.50 1 d PDU . .
H45A H -0.2583 -0.0512 0.1441 0.389 Uiso 0.50 1 calc PR . .
H45B H -0.2613 -0.1495 0.0728 0.389 Uiso 0.50 1 calc PR . .
H45C H -0.3769 -0.1240 0.0839 0.389 Uiso 0.50 1 calc PR . .
C44 C -0.4050(16) 0.1990(13) 0.0277(11) 0.223(9) Uani 0.50 1 d PU . .
H44A H -0.4846 0.1553 -0.0003 0.335 Uiso 0.50 1 calc PR . .
H44B H -0.3698 0.2533 0.0057 0.335 Uiso 0.50 1 calc PR . .
H44C H -0.4053 0.2369 0.0792 0.335 Uiso 0.50 1 calc PR . .
C43 C -0.3442(15) 0.1327(16) 0.0260(9) 0.191(7) Uani 0.50 1 d PU . .
H43A H -0.3769 0.0781 -0.0248 0.229 Uiso 0.50 1 calc PR . .
H43B H -0.2674 0.1796 0.0240 0.229 Uiso 0.50 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O2 Cu1 O1 100.31(9) . 2_566
O2 Cu1 O4 171.35(9) . 2_566
O1 Cu1 O4 82.02(9) 2_566 2_566
O2 Cu1 O3 79.69(9) . .
O1 Cu1 O3 176.35(8) 2_566 .
O4 Cu1 O3 97.45(9) 2_566 .
O2 Cu1 O4 105.05(10) . .
O1 Cu1 O4 101.36(8) 2_566 .
O4 Cu1 O4 82.49(10) 2_566 .
O3 Cu1 O4 82.12(7) . .
O2 Cu1 Cu3 141.73(7) . 2_566
O1 Cu1 Cu3 41.54(7) 2_566 2_566
O4 Cu1 Cu3 40.68(7) 2_566 2_566
O3 Cu1 Cu3 138.11(7) . 2_566
O4 Cu1 Cu3 89.34(7) . 2_566
O2 Cu1 Cu2 41.04(7) . .
O1 Cu1 Cu2 139.59(7) 2_566 .
O4 Cu1 Cu2 134.25(7) 2_566 .
O3 Cu1 Cu2 39.62(6) . .
O4 Cu1 Cu2 100.82(7) . .
Cu3 Cu1 Cu2 168.20(2) 2_566 .
O3 Cu2 N4 171.18(10) . .
O3 Cu2 O2 78.57(9) . .
N4 Cu2 O2 92.79(10) . .
O3 Cu2 N3 101.94(11) . .
N4 Cu2 N3 82.57(12) . .
O2 Cu2 N3 110.40(10) . .
O3 Cu2 N5 103.29(9) . .
N4 Cu2 N5 81.59(10) . .
O2 Cu2 N5 135.31(10) . .
N3 Cu2 N5 112.68(11) . .
O3 Cu2 Cu1 40.38(6) . .
N4 Cu2 Cu1 131.34(8) . .
O2 Cu2 Cu1 39.13(7) . .
N3 Cu2 Cu1 104.47(9) . .
N5 Cu2 Cu1 133.54(7) . .
O4 Cu3 N1 100.86(10) . .
O4 Cu3 O1 81.04(9) . .
N1 Cu3 O1 149.22(9) . .
O4 Cu3 N2 175.84(10) . .
N1 Cu3 N2 82.91(11) . .
O1 Cu3 N2 94.83(10) . .
O4 Cu3 O3 83.97(7) . .
N1 Cu3 O3 109.46(11) . .
O1 Cu3 O3 101.30(10) . .
N2 Cu3 O3 96.47(8) . .
O4 Cu3 Cu1 40.57(7) . 2_566
N1 Cu3 Cu1 135.67(8) . 2_566
O1 Cu3 Cu1 40.67(7) . 2_566
N2 Cu3 Cu1 135.27(8) . 2_566
O3 Cu3 Cu1 90.39(7) . 2_566
C1 O1 Cu1 125.8(2) . 2_566
C1 O1 Cu3 113.4(2) . .
Cu1 O1 Cu3 97.79(10) 2_566 .
C29 O2 Cu1 131.6(2) . .
C29 O2 Cu2 122.3(2) . .
Cu1 O2 Cu2 99.83(10) . .
Cu2 O3 Cu1 100.00(9) . .
Cu2 O3 Cu3 114.61(11) . .
Cu1 O3 Cu3 97.40(8) . .
Cu2 O3 H3' 117(2) . .
Cu1 O3 H3' 115(2) . .
Cu3 O3 H3' 110.6(17) . .
Cu1 O4 Cu3 98.75(10) 2_566 .
Cu1 O4 Cu1 97.51(10) 2_566 .
Cu3 O4 Cu1 96.48(8) . .
Cu1 O4 H4' 115(2) 2_566 .
Cu3 O4 H4' 116(2) . .
Cu1 O4 H4' 128.4(17) . .
C42 O14 C40 109.8(7) . .
O8 Cl1 O7 109.4(2) . .
O8 Cl1 O5 108.83(17) . .
O7 Cl1 O5 110.6(2) . .
O8 Cl1 O6 108.8(2) . .
O7 Cl1 O6 109.93(19) . .
O5 Cl1 O6 109.23(19) . .
O10 Cl2 O12 111.0(3) . .
O10 Cl2 O9 109.8(3) . .
O12 Cl2 O9 110.9(3) . .
O10 Cl2 O11 108.4(3) . .
O12 Cl2 O11 108.7(3) . .
O9 Cl2 O11 108.0(3) . .
C14 N1 C10 119.0(3) . .
C14 N1 Cu3 127.4(2) . .
C10 N1 Cu3 113.3(2) . .
C9 N2 C8 110.9(2) . .
C9 N2 C15 111.6(2) . .
C8 N2 C15 106.1(2) . .
C9 N2 Cu3 102.92(18) . .
C8 N2 Cu3 109.51(19) . .
C15 N2 Cu3 115.89(15) . .
C31 N3 C35 118.3(3) . .
C31 N3 Cu2 111.2(3) . .
C35 N3 Cu2 130.5(3) . .
C30 N4 C21 109.8(3) . .
C30 N4 C22 109.7(2) . .
C21 N4 C22 110.1(3) . .
C30 N4 Cu2 107.4(2) . .
C21 N4 Cu2 107.33(18) . .
C22 N4 Cu2 112.4(2) . .
C20 N5 C16 118.0(3) . .
C20 N5 Cu2 110.41(17) . .
C16 N5 Cu2 131.0(2) . .
C38 N6 C37 118.3(8) . .
C38 N6 C36 127.9(8) . .
C37 N6 C36 113.6(7) . .
C2 C1 O1 122.9(3) . .
C2 C1 C7 119.5(3) . .
O1 C1 C7 117.6(3) . .
C1 C2 C3 119.9(3) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.7(3) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C6 C4 C3 119.1(3) . .
C6 C4 C5 120.4(4) . .
C3 C4 C5 120.5(4) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 C7 122.1(3) . .
C4 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C6 C7 C1 118.7(3) . .
C6 C7 C8 122.2(3) . .
C1 C7 C8 119.1(2) . .
C7 C8 N2 114.0(3) . .
C7 C8 H8A 108.8 . .
N2 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
N2 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C10 C9 N2 110.0(2) . .
C10 C9 H9A 109.7 . .
N2 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
N2 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N1 C10 C11 120.6(3) . .
N1 C10 C9 114.2(3) . .
C11 C10 C9 125.2(3) . .
C10 C11 C12 119.3(3) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.6(4) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 117.6(4) . .
C12 C13 H13 121.2 . .
C14 C13 H13 121.2 . .
N1 C14 C13 122.8(3) . .
N1 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
C16 C15 N2 115.3(3) . .
C16 C15 H15A 108.4 . .
N2 C15 H15A 108.4 . .
C16 C15 H15B 108.4 . .
N2 C15 H15B 108.4 . .
H15A C15 H15B 107.5 . .
N5 C16 C17 120.6(3) . .
N5 C16 C15 118.7(3) . .
C17 C16 C15 120.7(3) . .
C18 C17 C16 120.8(3) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
C20 C19 C18 118.1(4) . .
C20 C19 H19 121.0 . .
C18 C19 H19 121.0 . .
N5 C20 C19 123.4(3) . .
N5 C20 C21 115.8(3) . .
C19 C20 C21 120.7(3) . .
N4 C21 C20 109.3(3) . .
N4 C21 H21A 109.8 . .
C20 C21 H21A 109.8 . .
N4 C21 H21B 109.8 . .
C20 C21 H21B 109.8 . .
H21A C21 H21B 108.3 . .
C23 C22 N4 112.4(2) . .
C23 C22 H22A 109.1 . .
N4 C22 H22A 109.1 . .
C23 C22 H22B 109.1 . .
N4 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
C24 C23 C29 118.9(3) . .
C24 C23 C22 121.0(3) . .
C29 C23 C22 120.1(4) . .
C25 C24 C23 123.9(4) . .
C25 C24 H24 118.0 . .
C23 C24 H24 118.0 . .
C24 C25 C27 115.8(4) . .
C24 C25 C26 123.9(4) . .
C27 C25 C26 120.2(4) . .
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 . .
C28 C27 C25 121.8(4) . .
C28 C27 H27 119.1 . .
C25 C27 H27 119.1 . .
C29 C28 C27 120.1(4) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
O2 C29 C28 122.4(3) . .
O2 C29 C23 118.3(3) . .
C28 C29 C23 119.2(4) . .
N4 C30 C31 111.1(3) . .
N4 C30 H30A 109.4 . .
C31 C30 H30A 109.4 . .
N4 C30 H30B 109.4 . .
C31 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
N3 C31 C32 121.2(4) . .
N3 C31 C30 116.3(3) . .
C32 C31 C30 122.4(4) . .
C33 C32 C31 118.1(4) . .
C33 C32 H32 121.0 . .
C31 C32 H32 121.0 . .
C34 C33 C32 120.2(4) . .
C34 C33 H33 119.9 . .
C32 C33 H33 119.9 . .
C35 C34 C33 117.5(5) . .
C35 C34 H34 121.3 . .
C33 C34 H34 121.3 . .
N3 C35 C34 124.7(4) . .
N3 C35 H35 117.6 . .
C34 C35 H35 117.6 . .
N6 C36 H36A 109.5 . .
N6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N6 C37 H37A 109.5 . .
N6 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N6 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O13 C38 N6 150.8(12) . .
O13 C38 H38 104.6 . .
N6 C38 H38 104.6 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C39 C40 O14 100.7(8) . .
C39 C40 H40A 111.6 . .
O14 C40 H40A 111.6 . .
C39 C40 H40B 111.6 . .
O14 C40 H40B 111.6 . .
H40A C40 H40B 109.4 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O14 C42 C41 110.2(7) . .
O14 C42 H42A 109.6 . .
C41 C42 H42A 109.6 . .
O14 C42 H42B 109.6 . .
C41 C42 H42B 109.6 . .
H42A C42 H42B 108.1 . .
C45 C46 O15 124.6(17) . .
C45 C46 H46A 106.2 . .
O15 C46 H46A 106.2 . .
C45 C46 H46B 106.2 . .
O15 C46 H46B 106.2 . .
H46A C46 H46B 106.4 . .
C46 O15 C43 142.0(13) . .
C46 C45 H45A 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C46 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.4 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O15 C43 C44 141.3(18) . .
O15 C43 H43A 101.7 . .
C44 C43 H43A 101.6 . .
O15 C43 H43B 101.7 . .
C44 C43 H43B 101.7 . .
H43A C43 H43B 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.937(3) .
Cu1 O1 1.960(2) 2_566
Cu1 O4 1.961(3) 2_566
Cu1 O3 1.990(2) .
Cu1 O4 2.317(2) .
Cu1 Cu3 2.9798(17) 2_566
Cu1 Cu2 3.0245(19) .
Cu2 O3 1.958(3) .
Cu2 N4 2.006(3) .
Cu2 O2 2.015(3) .
Cu2 N3 2.107(3) .
Cu2 N5 2.124(2) .
Cu3 O4 1.965(2) .
Cu3 N1 1.992(3) .
Cu3 O1 1.995(3) .
Cu3 N2 2.050(3) .
Cu3 O3 2.267(2) .
Cu3 Cu1 2.9798(17) 2_566
O1 C1 1.383(3) .
O1 Cu1 1.960(2) 2_566
O2 C29 1.361(4) .
O3 H3' 0.82(3) .
O4 Cu1 1.961(3) 2_566
O4 H4' 0.78(3) .
O5 Cl1 1.425(3) .
O6 Cl1 1.438(3) .
O7 Cl1 1.415(3) .
O8 Cl1 1.404(3) .
O9 Cl2 1.349(4) .
O10 Cl2 1.347(4) .
O11 Cl2 1.365(4) .
O12 Cl2 1.340(4) .
O13 C38 1.060(9) .
O14 C42 1.400(10) .
O14 C40 1.484(11) .
N1 C14 1.352(5) .
N1 C10 1.353(4) .
N2 C9 1.497(4) .
N2 C8 1.512(5) .
N2 C15 1.516(4) .
N3 C31 1.326(5) .
N3 C35 1.339(5) .
N4 C30 1.482(4) .
N4 C21 1.482(4) .
N4 C22 1.513(4) .
N5 C20 1.348(5) .
N5 C16 1.373(4) .
N6 C38 1.288(8) .
N6 C37 1.382(11) .
N6 C36 1.576(10) .
C1 C2 1.388(5) .
C1 C7 1.409(4) .
C2 C3 1.389(4) .
C2 H2 0.9300 .
C3 C4 1.400(6) .
C3 H3 0.9300 .
C4 C6 1.348(5) .
C4 C5 1.556(5) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.401(4) .
C6 H6 0.9300 .
C7 C8 1.493(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.496(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.382(5) .
C11 C12 1.391(6) .
C11 H11 0.9300 .
C12 C13 1.362(5) .
C12 H12 0.9300 .
C13 C14 1.389(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.481(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.384(4) .
C17 C18 1.371(5) .
C17 H17 0.9300 .
C18 C19 1.393(5) .
C18 H18 0.9300 .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 C21 1.508(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.493(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.389(6) .
C23 C29 1.392(5) .
C24 C25 1.363(6) .
C24 H24 0.9300 .
C25 C27 1.419(6) .
C25 C26 1.508(7) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.383(6) .
C27 H27 0.9300 .
C28 C29 1.383(5) .
C28 H28 0.9300 .
C30 C31 1.514(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.395(5) .
C32 C33 1.391(7) .
C32 H32 0.9300 .
C33 C34 1.363(8) .
C33 H33 0.9300 .
C34 C35 1.346(6) .
C34 H34 0.9300 .
C35 H35 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38 0.9300 .
C39 C40 1.447(16) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.451(12) .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C46 C45 1.19(2) .
C46 O15 1.450(19) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O15 C43 1.45(2) .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C44 C43 1.31(3) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
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
O2 Cu1 Cu2 O3 163.82(13) . .
O1 Cu1 Cu2 O3 -174.45(14) 2_566 .
O4 Cu1 Cu2 O3 -26.75(11) 2_566 .
O4 Cu1 Cu2 O3 63.27(11) . .
Cu3 Cu1 Cu2 O3 -85.78(12) 2_566 .
O2 Cu1 Cu2 N4 -11.86(14) . .
O1 Cu1 Cu2 N4 9.87(14) 2_566 .
O4 Cu1 Cu2 N4 157.57(12) 2_566 .
O3 Cu1 Cu2 N4 -175.68(13) . .
O4 Cu1 Cu2 N4 -112.40(12) . .
Cu3 Cu1 Cu2 N4 98.54(13) 2_566 .
O1 Cu1 Cu2 O2 21.73(14) 2_566 .
O4 Cu1 Cu2 O2 169.43(12) 2_566 .
O3 Cu1 Cu2 O2 -163.82(13) . .
O4 Cu1 Cu2 O2 -100.55(12) . .
Cu3 Cu1 Cu2 O2 110.39(12) 2_566 .
O2 Cu1 Cu2 N3 -104.67(13) . .
O1 Cu1 Cu2 N3 -82.94(13) 2_566 .
O4 Cu1 Cu2 N3 64.76(11) 2_566 .
O3 Cu1 Cu2 N3 91.51(12) . .
O4 Cu1 Cu2 N3 154.78(10) . .
Cu3 Cu1 Cu2 N3 5.72(12) 2_566 .
O2 Cu1 Cu2 N5 112.71(15) . .
O1 Cu1 Cu2 N5 134.44(15) 2_566 .
O4 Cu1 Cu2 N5 -77.87(14) 2_566 .
O3 Cu1 Cu2 N5 -51.11(14) . .
O4 Cu1 Cu2 N5 12.16(12) . .
Cu3 Cu1 Cu2 N5 -136.90(13) 2_566 .
O4 Cu3 O1 C1 -129.8(2) . .
N1 Cu3 O1 C1 -33.6(3) . .
N2 Cu3 O1 C1 50.6(2) . .
O3 Cu3 O1 C1 148.2(2) . .
Cu1 Cu3 O1 C1 -134.6(2) 2_566 .
O4 Cu3 O1 Cu1 4.79(8) . 2_566
N1 Cu3 O1 Cu1 101.00(17) . 2_566
N2 Cu3 O1 Cu1 -174.76(9) . 2_566
O3 Cu3 O1 Cu1 -77.17(9) . 2_566
O1 Cu1 O2 C29 42.4(2) 2_566 .
O4 Cu1 O2 C29 147.3(5) 2_566 .
O3 Cu1 O2 C29 -141.3(2) . .
O4 Cu1 O2 C29 -62.4(2) . .
Cu3 Cu1 O2 C29 46.3(3) 2_566 .
Cu2 Cu1 O2 C29 -151.7(3) . .
O1 Cu1 O2 Cu2 -165.88(9) 2_566 .
O4 Cu1 O2 Cu2 -61.0(5) 2_566 .
O3 Cu1 O2 Cu2 10.40(8) . .
O4 Cu1 O2 Cu2 89.27(10) . .
Cu3 Cu1 O2 Cu2 -161.98(4) 2_566 .
O3 Cu2 O2 C29 144.6(2) . .
N4 Cu2 O2 C29 -33.7(2) . .
N3 Cu2 O2 C29 -116.8(2) . .
N5 Cu2 O2 C29 47.2(2) . .
Cu1 Cu2 O2 C29 155.2(2) . .
O3 Cu2 O2 Cu1 -10.61(8) . .
N4 Cu2 O2 Cu1 171.11(10) . .
N3 Cu2 O2 Cu1 88.01(12) . .
N5 Cu2 O2 Cu1 -108.03(14) . .
N4 Cu2 O3 Cu1 21.7(6) . .
O2 Cu2 O3 Cu1 10.33(9) . .
N3 Cu2 O3 Cu1 -98.37(10) . .
N5 Cu2 O3 Cu1 144.56(9) . .
N4 Cu2 O3 Cu3 -81.3(6) . .
O2 Cu2 O3 Cu3 -92.65(11) . .
N3 Cu2 O3 Cu3 158.64(11) . .
N5 Cu2 O3 Cu3 41.58(12) . .
Cu1 Cu2 O3 Cu3 -102.98(13) . .
O2 Cu1 O3 Cu2 -10.72(9) . .
O1 Cu1 O3 Cu2 79.7(15) 2_566 .
O4 Cu1 O3 Cu2 161.02(8) 2_566 .
O4 Cu1 O3 Cu2 -117.67(10) . .
Cu3 Cu1 O3 Cu2 162.22(4) 2_566 .
O2 Cu1 O3 Cu3 105.98(11) . .
O1 Cu1 O3 Cu3 -163.6(14) 2_566 .
O4 Cu1 O3 Cu3 -82.28(11) 2_566 .
O4 Cu1 O3 Cu3 -0.97(8) . .
Cu3 Cu1 O3 Cu3 -81.08(12) 2_566 .
Cu2 Cu1 O3 Cu3 116.70(13) . .
O4 Cu3 O3 Cu2 105.74(11) . .
N1 Cu3 O3 Cu2 6.32(13) . .
O1 Cu3 O3 Cu2 -174.68(10) . .
N2 Cu3 O3 Cu2 -78.42(12) . .
Cu1 Cu3 O3 Cu2 145.87(9) 2_566 .
O4 Cu3 O3 Cu1 1.14(10) . .
N1 Cu3 O3 Cu1 -98.28(11) . .
O1 Cu3 O3 Cu1 80.72(10) . .
N2 Cu3 O3 Cu1 176.98(10) . .
Cu1 Cu3 O3 Cu1 41.27(8) 2_566 .
N1 Cu3 O4 Cu1 -153.60(8) . 2_566
O1 Cu3 O4 Cu1 -4.80(8) . 2_566
N2 Cu3 O4 Cu1 1.4(12) . 2_566
O3 Cu3 O4 Cu1 97.68(10) . 2_566
N1 Cu3 O4 Cu1 107.74(11) . .
O1 Cu3 O4 Cu1 -103.46(11) . .
N2 Cu3 O4 Cu1 -97.3(11) . .
O3 Cu3 O4 Cu1 -0.98(8) . .
Cu1 Cu3 O4 Cu1 -98.66(12) 2_566 .
O2 Cu1 O4 Cu1 -175.68(9) . 2_566
O1 Cu1 O4 Cu1 80.25(10) 2_566 2_566
O4 Cu1 O4 Cu1 0.0 2_566 2_566
O3 Cu1 O4 Cu1 -98.64(10) . 2_566
Cu3 Cu1 O4 Cu1 40.23(7) 2_566 2_566
Cu2 Cu1 O4 Cu1 -133.74(7) . 2_566
O2 Cu1 O4 Cu3 -75.93(11) . .
O1 Cu1 O4 Cu3 180.00(9) 2_566 .
O4 Cu1 O4 Cu3 99.75(11) 2_566 .
O3 Cu1 O4 Cu3 1.12(9) . .
Cu3 Cu1 O4 Cu3 139.98(8) 2_566 .
Cu2 Cu1 O4 Cu3 -33.98(9) . .
O4 Cu3 N1 C14 -24.1(3) . .
O1 Cu3 N1 C14 -114.8(3) . .
N2 Cu3 N1 C14 157.6(3) . .
O3 Cu3 N1 C14 63.3(3) . .
Cu1 Cu3 N1 C14 -48.6(3) 2_566 .
O4 Cu3 N1 C10 161.53(19) . .
O1 Cu3 N1 C10 70.8(3) . .
N2 Cu3 N1 C10 -16.7(2) . .
O3 Cu3 N1 C10 -111.08(19) . .
Cu1 Cu3 N1 C10 137.09(18) 2_566 .
O4 Cu3 N2 C9 -123.1(11) . .
N1 Cu3 N2 C9 32.16(19) . .
O1 Cu3 N2 C9 -116.97(19) . .
O3 Cu3 N2 C9 141.05(18) . .
Cu1 Cu3 N2 C9 -121.82(18) 2_566 .
O4 Cu3 N2 C8 -5.1(12) . .
N1 Cu3 N2 C8 150.17(19) . .
O1 Cu3 N2 C8 1.04(18) . .
O3 Cu3 N2 C8 -100.94(19) . .
Cu1 Cu3 N2 C8 -3.8(2) 2_566 .
O4 Cu3 N2 C15 114.9(11) . .
N1 Cu3 N2 C15 -89.9(2) . .
O1 Cu3 N2 C15 121.0(2) . .
O3 Cu3 N2 C15 19.0(2) . .
Cu1 Cu3 N2 C15 116.1(2) 2_566 .
O3 Cu2 N3 C31 -174.8(2) . .
N4 Cu2 N3 C31 12.9(2) . .
O2 Cu2 N3 C31 103.2(2) . .
N5 Cu2 N3 C31 -64.7(2) . .
Cu1 Cu2 N3 C31 143.8(2) . .
O3 Cu2 N3 C35 7.5(3) . .
N4 Cu2 N3 C35 -164.8(3) . .
O2 Cu2 N3 C35 -74.6(3) . .
N5 Cu2 N3 C35 117.6(3) . .
Cu1 Cu2 N3 C35 -34.0(3) . .
O3 Cu2 N4 C30 -148.2(5) . .
O2 Cu2 N4 C30 -137.08(18) . .
N3 Cu2 N4 C30 -26.86(18) . .
N5 Cu2 N4 C30 87.49(19) . .
Cu1 Cu2 N4 C30 -129.62(16) . .
O3 Cu2 N4 C21 93.8(6) . .
O2 Cu2 N4 C21 104.9(2) . .
N3 Cu2 N4 C21 -144.9(2) . .
N5 Cu2 N4 C21 -30.5(2) . .
Cu1 Cu2 N4 C21 112.35(19) . .
O3 Cu2 N4 C22 -27.5(7) . .
O2 Cu2 N4 C22 -16.3(2) . .
N3 Cu2 N4 C22 93.9(2) . .
N5 Cu2 N4 C22 -151.8(2) . .
Cu1 Cu2 N4 C22 -8.9(3) . .
O3 Cu2 N5 C20 -159.2(2) . .
N4 Cu2 N5 C20 13.3(2) . .
O2 Cu2 N5 C20 -72.1(2) . .
N3 Cu2 N5 C20 91.6(2) . .
Cu1 Cu2 N5 C20 -128.00(19) . .
O3 Cu2 N5 C16 30.0(3) . .
N4 Cu2 N5 C16 -157.5(3) . .
O2 Cu2 N5 C16 117.1(3) . .
N3 Cu2 N5 C16 -79.2(3) . .
Cu1 Cu2 N5 C16 61.2(3) . .
Cu1 O1 C1 C2 4.3(5) 2_566 .
Cu3 O1 C1 C2 123.9(3) . .
Cu1 O1 C1 C7 -173.3(2) 2_566 .
Cu3 O1 C1 C7 -53.7(4) . .
O1 C1 C2 C3 -178.8(4) . .
C7 C1 C2 C3 -1.3(6) . .
C1 C2 C3 C4 2.6(7) . .
C2 C3 C4 C6 -2.8(7) . .
C2 C3 C4 C5 178.3(5) . .
C3 C4 C6 C7 1.8(7) . .
C5 C4 C6 C7 -179.4(4) . .
C4 C6 C7 C1 -0.5(6) . .
C4 C6 C7 C8 -177.6(4) . .
C2 C1 C7 C6 0.2(6) . .
O1 C1 C7 C6 177.9(3) . .
C2 C1 C7 C8 177.4(4) . .
O1 C1 C7 C8 -4.9(5) . .
C6 C7 C8 N2 -116.4(4) . .
C1 C7 C8 N2 66.5(4) . .
C9 N2 C8 C7 61.0(3) . .
C15 N2 C8 C7 -177.7(2) . .
Cu3 N2 C8 C7 -51.9(3) . .
C8 N2 C9 C10 -159.8(3) . .
C15 N2 C9 C10 82.1(3) . .
Cu3 N2 C9 C10 -42.8(3) . .
C14 N1 C10 C11 1.0(4) . .
Cu3 N1 C10 C11 175.8(2) . .
C14 N1 C10 C9 -179.4(3) . .
Cu3 N1 C10 C9 -4.5(3) . .
N2 C9 C10 N1 33.2(4) . .
N2 C9 C10 C11 -147.2(3) . .
N1 C10 C11 C12 -1.0(5) . .
C9 C10 C11 C12 179.4(3) . .
C10 C11 C12 C13 0.5(5) . .
C11 C12 C13 C14 0.1(6) . .
C10 N1 C14 C13 -0.4(5) . .
Cu3 N1 C14 C13 -174.4(3) . .
C12 C13 C14 N1 -0.1(5) . .
C9 N2 C15 C16 -37.7(3) . .
C8 N2 C15 C16 -158.6(2) . .
Cu3 N2 C15 C16 79.6(3) . .
C20 N5 C16 C17 -2.5(4) . .
Cu2 N5 C16 C17 167.7(2) . .
C20 N5 C16 C15 177.2(3) . .
Cu2 N5 C16 C15 -12.5(4) . .
N2 C15 C16 N5 -86.3(3) . .
N2 C15 C16 C17 93.4(3) . .
N5 C16 C17 C18 3.1(5) . .
C15 C16 C17 C18 -176.6(3) . .
C16 C17 C18 C19 -1.3(5) . .
C17 C18 C19 C20 -0.9(5) . .
C16 N5 C20 C19 0.2(5) . .
Cu2 N5 C20 C19 -171.9(3) . .
C16 N5 C20 C21 179.9(3) . .
Cu2 N5 C20 C21 7.7(3) . .
C18 C19 C20 N5 1.5(5) . .
C18 C19 C20 C21 -178.1(3) . .
C30 N4 C21 C20 -73.9(3) . .
C22 N4 C21 C20 165.2(3) . .
Cu2 N4 C21 C20 42.5(3) . .
N5 C20 C21 N4 -33.6(4) . .
C19 C20 C21 N4 146.0(3) . .
C30 N4 C22 C23 179.6(3) . .
C21 N4 C22 C23 -59.5(4) . .
Cu2 N4 C22 C23 60.2(4) . .
N4 C22 C23 C24 117.2(4) . .
N4 C22 C23 C29 -63.7(4) . .
C29 C23 C24 C25 -1.1(5) . .
C22 C23 C24 C25 178.0(3) . .
C23 C24 C25 C27 -1.6(5) . .
C23 C24 C25 C26 174.0(4) . .
C24 C25 C27 C28 1.4(5) . .
C26 C25 C27 C28 -174.4(3) . .
C25 C27 C28 C29 1.4(5) . .
Cu1 O2 C29 C28 11.3(4) . .
Cu2 O2 C29 C28 -135.2(3) . .
Cu1 O2 C29 C23 -171.5(2) . .
Cu2 O2 C29 C23 42.0(3) . .
C27 C28 C29 O2 173.1(3) . .
C27 C28 C29 C23 -4.1(4) . .
C24 C23 C29 O2 -173.4(3) . .
C22 C23 C29 O2 7.6(4) . .
C24 C23 C29 C28 3.9(4) . .
C22 C23 C29 C28 -175.1(3) . .
C21 N4 C30 C31 152.9(3) . .
C22 N4 C30 C31 -85.9(3) . .
Cu2 N4 C30 C31 36.5(3) . .
C35 N3 C31 C32 0.8(5) . .
Cu2 N3 C31 C32 -177.2(3) . .
C35 N3 C31 C30 -177.1(3) . .
Cu2 N3 C31 C30 4.9(4) . .
N4 C30 C31 N3 -28.0(4) . .
N4 C30 C31 C32 154.1(3) . .
N3 C31 C32 C33 -0.4(6) . .
C30 C31 C32 C33 177.4(4) . .
C31 C32 C33 C34 -0.6(7) . .
C32 C33 C34 C35 1.0(8) . .
C31 N3 C35 C34 -0.3(6) . .
Cu2 N3 C35 C34 177.3(4) . .
C33 C34 C35 N3 -0.6(8) . .
C37 N6 C38 O13 0.7(16) . .
C36 N6 C38 O13 177.4(12) . .
C42 O14 C40 C39 -169.7(6) . .
C40 O14 C42 C41 -177.2(6) . .
C45 C46 O15 C43 -150.4(19) . .
C46 O15 C43 C44 159(2) . .
