#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:14 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007089.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_7007089
loop_
_publ_author_name
'Clegg, Jack K.'
'Lindoy, Leonard F.'
'McMurtrie, John C.'
'Schilter, David'
_publ_section_title
;
 Extended three-dimensional supramolecular architectures derived from
 trinuclear (bis-beta-diketonato)copper(II) metallocycles.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3114
_journal_page_last               3121
_journal_paper_doi               10.1039/b517274h
_journal_year                    2006
_chemical_formula_moiety         'C52 H52 Cu3 N2 O12, (C4 H8 O)'
_chemical_formula_sum            'C56 H60 Cu3 N2 O13'
_chemical_formula_weight         1159.68
_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                109.55(3)
_cell_angle_beta                 100.89(3)
_cell_angle_gamma                102.37(3)
_cell_formula_units_Z            2
_cell_length_a                   12.571(3)
_cell_length_b                   13.202(3)
_cell_length_c                   19.105(4)
_cell_measurement_reflns_used    24786
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.155
_cell_measurement_theta_min      2.28
_cell_volume                     2799.1(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and XPREP (Siemens, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21985
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0.16
_diffrn_standards_number         85
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.724
_refine_diff_density_min         -2.371
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         21993
_refine_ls_number_restraints     469
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.3313
_reflns_number_gt                10179
_reflns_number_total             21993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517274h.txt
_cod_data_source_block           lj43twin
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007089
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 -0.41605(6) 0.78405(7) 0.30740(4) 0.0376(3) Uani 1 1 d U . .
Cu2 Cu 0.22022(7) 0.41876(8) 0.45048(5) 0.0467(3) Uani 1 1 d U . .
Cu3 Cu -0.43803(10) -0.01753(8) -0.07203(5) 0.0679(4) Uani 1 1 d U . .
O1 O -0.3810(4) 0.9273(4) 0.3931(2) 0.0401(11) Uani 1 1 d U . .
O2 O -0.2837(3) 0.7523(3) 0.3530(2) 0.0349(10) Uani 1 1 d U . .
O3 O 0.1140(4) 0.5051(4) 0.4503(3) 0.0405(11) Uani 1 1 d U . .
O4 O 0.3059(4) 0.5118(4) 0.5581(3) 0.0517(13) Uani 1 1 d U . .
O5 O 0.3181(4) 0.3227(5) 0.4527(3) 0.0577(14) Uani 1 1 d U . .
O6 O 0.1216(4) 0.3154(4) 0.3498(3) 0.0497(12) Uani 1 1 d U . .
O7 O -0.3018(5) 0.0374(4) 0.0115(3) 0.0610(14) Uani 1 1 d U . .
O8 O -0.4014(6) -0.1461(5) -0.1305(3) 0.0758(18) Uani 1 1 d U . .
O9 O -0.5620(5) -0.0573(5) -0.1641(3) 0.0693(16) Uani 1 1 d U . .
O10 O -0.4747(5) 0.1158(4) -0.0160(3) 0.0566(14) Uani 1 1 d U . .
O11 O -0.4317(3) 0.6565(4) 0.2150(2) 0.0389(11) Uani 1 1 d U . .
O12 O -0.5385(4) 0.8240(4) 0.2568(3) 0.0441(11) Uani 1 1 d U B .
C1 C -0.1909(7) 1.1365(7) 0.5846(4) 0.059(2) Uani 1 1 d U . .
H1A H -0.1951 1.2104 0.6162 0.088 Uiso 1 1 calc R . .
H1B H -0.1182 1.1453 0.5722 0.088 Uiso 1 1 calc R . .
H1C H -0.1970 1.0876 0.6136 0.088 Uiso 1 1 calc R . .
C2 C -0.2883(6) 1.0834(6) 0.5097(4) 0.0510(18) Uani 1 1 d U . .
H2A H -0.3606 1.0783 0.5237 0.061 Uiso 1 1 calc R . .
H2B H -0.2820 1.1354 0.4824 0.061 Uiso 1 1 calc R . .
C3 C -0.2959(6) 0.9687(5) 0.4536(4) 0.0399(15) Uani 1 1 d U . .
C4 C -0.2146(6) 0.9162(5) 0.4684(4) 0.0412(16) Uani 1 1 d U . .
H4 H -0.1552 0.9550 0.5155 0.049 Uiso 1 1 calc R . .
C5 C -0.2131(5) 0.8120(5) 0.4202(3) 0.0315(14) Uani 1 1 d U . .
C6 C -0.1238(5) 0.7596(5) 0.4442(3) 0.0294(13) Uani 1 1 d U . .
C7 C -0.0493(5) 0.8052(5) 0.5184(4) 0.0385(15) Uani 1 1 d U . .
H7 H -0.0522 0.8727 0.5558 0.046 Uiso 1 1 calc R . .
C8 C 0.0292(5) 0.7528(5) 0.5384(4) 0.0390(15) Uani 1 1 d U . .
H8 H 0.0780 0.7836 0.5897 0.047 Uiso 1 1 calc R . .
C9 C 0.0372(5) 0.6564(5) 0.4845(3) 0.0318(14) Uani 1 1 d U . .
C10 C -0.0368(5) 0.6124(5) 0.4116(4) 0.0411(16) Uani 1 1 d U . .
H10 H -0.0326 0.5460 0.3738 0.049 Uiso 1 1 calc R . .
C11 C -0.1171(5) 0.6623(5) 0.3919(4) 0.0400(16) Uani 1 1 d U . .
H11 H -0.1685 0.6287 0.3413 0.048 Uiso 1 1 calc R . .
C12 C 0.1239(5) 0.5986(5) 0.5027(4) 0.0352(14) Uani 1 1 d U . .
C13 C 0.2087(6) 0.6499(6) 0.5727(4) 0.0527(19) Uani 1 1 d U . .
H13 H 0.2099 0.7219 0.6067 0.063 Uiso 1 1 calc R . .
C14 C 0.2937(6) 0.6042(7) 0.5978(5) 0.0549(19) Uani 1 1 d U . .
C15 C 0.3740(8) 0.6671(8) 0.6764(5) 0.076(3) Uani 1 1 d U . .
H15A H 0.4422 0.6409 0.6798 0.091 Uiso 1 1 calc R . .
H15B H 0.3983 0.7486 0.6871 0.091 Uiso 1 1 calc R . .
C16 C 0.3188(10) 0.6485(9) 0.7314(6) 0.098(3) Uani 1 1 d U . .
H16A H 0.3714 0.6895 0.7836 0.148 Uiso 1 1 calc R . .
H16B H 0.2952 0.5677 0.7205 0.148 Uiso 1 1 calc R . .
H16C H 0.2520 0.6755 0.7281 0.148 Uiso 1 1 calc R . .
C17 C 0.4141(13) 0.0873(12) 0.3594(9) 0.141(5) Uani 1 1 d U . .
H17A H 0.4794 0.0660 0.3802 0.211 Uiso 1 1 calc R . .
H17B H 0.4264 0.1093 0.3168 0.211 Uiso 1 1 calc R . .
H17C H 0.3452 0.0230 0.3404 0.211 Uiso 1 1 calc R . .
C18 C 0.4017(10) 0.1769(9) 0.4173(6) 0.090(3) Uani 1 1 d U . .
H18A H 0.4746 0.2380 0.4376 0.108 Uiso 1 1 calc R . .
H18B H 0.3919 0.1524 0.4599 0.108 Uiso 1 1 calc R . .
C19 C 0.3070(8) 0.2294(8) 0.4008(5) 0.063(2) Uani 1 1 d U . .
C20 C 0.2207(8) 0.1774(8) 0.3308(6) 0.072(2) Uani 1 1 d U . .
H20 H 0.2207 0.1071 0.2952 0.086 Uiso 1 1 calc R . .
C21 C 0.1338(7) 0.2223(7) 0.3098(5) 0.0537(19) Uani 1 1 d U . .
C22 C 0.0439(7) 0.1585(6) 0.2323(5) 0.0531(19) Uani 1 1 d U . .
C23 C 0.0580(8) 0.0753(8) 0.1722(5) 0.073(2) Uani 1 1 d U . .
H23 H 0.1267 0.0558 0.1779 0.087 Uiso 1 1 calc R . .
C24 C -0.0267(9) 0.0202(8) 0.1039(6) 0.078(3) Uani 1 1 d U . .
H24 H -0.0155 -0.0382 0.0633 0.094 Uiso 1 1 calc R . .
C25 C -0.1301(7) 0.0464(6) 0.0911(5) 0.058(2) Uani 1 1 d U . .
C26 C -0.1407(7) 0.1342(6) 0.1528(4) 0.057(2) Uani 1 1 d U . .
H26 H -0.2080 0.1561 0.1471 0.068 Uiso 1 1 calc R . .
C27 C -0.0555(7) 0.1894(6) 0.2214(5) 0.055(2) Uani 1 1 d U . .
H27 H -0.0645 0.2495 0.2620 0.066 Uiso 1 1 calc R . .
C28 C -0.2258(8) -0.0121(7) 0.0178(5) 0.059(2) Uani 1 1 d U . .
C29 C -0.2281(8) -0.1152(8) -0.0385(5) 0.075(3) Uani 1 1 d U . .
H29 H -0.1685 -0.1473 -0.0299 0.090 Uiso 1 1 calc R . .
C30 C -0.3225(9) -0.1733(7) -0.1110(5) 0.074(3) Uani 1 1 d DU . .
C32A C -0.2263(17) -0.3239(15) -0.1600(13) 0.050(2) Uiso 0.40 1 d PD A 1
H32A H -0.2524 -0.4062 -0.1780 0.075 Uiso 0.40 1 calc PR A 1
H32B H -0.1797 -0.2914 -0.1059 0.075 Uiso 0.40 1 calc PR A 1
H32C H -0.1809 -0.3027 -0.1921 0.075 Uiso 0.40 1 calc PR A 1
C31A C -0.317(2) -0.2845(17) -0.1654(12) 0.050(2) Uiso 0.40 1 d PD A 1
H31A H -0.3805 -0.3432 -0.1650 0.060 Uiso 0.40 1 calc PR A 1
H31B H -0.3359 -0.2836 -0.2178 0.060 Uiso 0.40 1 calc PR A 1
C31B C -0.338(3) -0.280(2) -0.1807(12) 0.050(2) Uiso 0.30 1 d PD A 2
H31C H -0.3184 -0.2612 -0.2236 0.060 Uiso 0.30 1 calc PR A 2
H31D H -0.4171 -0.3296 -0.1992 0.060 Uiso 0.30 1 calc PR A 2
C32B C -0.253(2) -0.3395(19) -0.1505(16) 0.050(2) Uiso 0.30 1 d PD A 2
H32D H -0.2601 -0.4101 -0.1924 0.075 Uiso 0.30 1 calc PR A 2
H32E H -0.2726 -0.3556 -0.1071 0.075 Uiso 0.30 1 calc PR A 2
H32F H -0.1753 -0.2896 -0.1331 0.075 Uiso 0.30 1 calc PR A 2
C31C C -0.267(3) -0.281(2) -0.1415(16) 0.050(2) Uiso 0.30 1 d P A 3
H31E H -0.1892 -0.2555 -0.1449 0.060 Uiso 0.30 1 calc PR A 3
H31F H -0.2684 -0.3252 -0.1083 0.060 Uiso 0.30 1 calc PR A 3
C32C C -0.356(2) -0.350(2) -0.2245(14) 0.050(2) Uiso 0.30 1 d P A 3
H32G H -0.3342 -0.4154 -0.2526 0.075 Uiso 0.30 1 calc PR A 3
H32H H -0.3579 -0.3014 -0.2535 0.075 Uiso 0.30 1 calc PR A 3
H32I H -0.4320 -0.3757 -0.2185 0.075 Uiso 0.30 1 calc PR A 3
C33 C -0.7799(8) 0.0204(7) -0.2748(5) 0.071(2) Uani 1 1 d U . .
H33A H -0.8228 -0.0156 -0.3298 0.106 Uiso 1 1 calc R . .
H33B H -0.7436 0.1005 -0.2615 0.106 Uiso 1 1 calc R . .
H33C H -0.8317 0.0126 -0.2433 0.106 Uiso 1 1 calc R . .
C34 C -0.6899(7) -0.0357(7) -0.2594(4) 0.065(2) Uani 1 1 d U . .
H34A H -0.7284 -0.1168 -0.2747 0.078 Uiso 1 1 calc R . .
H34B H -0.6410 -0.0301 -0.2938 0.078 Uiso 1 1 calc R . .
C35 C -0.6139(7) 0.0094(7) -0.1776(4) 0.060(2) Uani 1 1 d U . .
C36 C -0.6047(7) 0.1177(7) -0.1254(4) 0.059(2) Uani 1 1 d U . .
H36 H -0.6451 0.1616 -0.1432 0.071 Uiso 1 1 calc R . .
C37 C -0.5375(7) 0.1636(6) -0.0474(4) 0.0529(19) Uani 1 1 d U . .
C38 C -0.5332(6) 0.2783(6) 0.0026(4) 0.0474(17) Uani 1 1 d U . .
C39 C -0.6175(6) 0.3271(7) -0.0158(4) 0.056(2) Uani 1 1 d U . .
H39 H -0.6785 0.2864 -0.0618 0.067 Uiso 1 1 calc R . .
C40 C -0.6128(6) 0.4339(6) 0.0324(4) 0.0534(19) Uani 1 1 d U . .
H40 H -0.6710 0.4654 0.0192 0.064 Uiso 1 1 calc R . .
C41 C -0.5237(6) 0.4964(6) 0.1002(4) 0.0420(16) Uani 1 1 d U . .
C42 C -0.4406(6) 0.4474(5) 0.1171(4) 0.0437(16) Uani 1 1 d U . .
H42 H -0.3790 0.4885 0.1627 0.052 Uiso 1 1 calc R . .
C43 C -0.4443(6) 0.3416(6) 0.0702(4) 0.0495(18) Uani 1 1 d U . .
H43 H -0.3855 0.3109 0.0838 0.059 Uiso 1 1 calc R . .
C44 C -0.5187(5) 0.6086(5) 0.1559(4) 0.0395(15) Uani 1 1 d U . .
C45 C -0.6058(6) 0.6577(7) 0.1428(4) 0.056(2) Uani 1 1 d U B .
H45 H -0.6679 0.6152 0.0976 0.067 Uiso 1 1 calc R . .
C46 C -0.6094(7) 0.7613(7) 0.1893(5) 0.059(2) Uani 1 1 d U . .
C47A C -0.6952(12) 0.8200(11) 0.1606(8) 0.116(4) Uiso 0.50 1 d P B 1
H47A H -0.7452 0.8252 0.1952 0.139 Uiso 0.50 1 calc PR B 1
H47B H -0.6485 0.8983 0.1746 0.139 Uiso 0.50 1 calc PR B 1
C48A C -0.765(2) 0.790(2) 0.0895(15) 0.109(5) Uiso 0.50 1 d P B 1
C47B C -0.6952(12) 0.8200(11) 0.1606(8) 0.116(4) Uiso 0.50 1 d P B 2
H47C H -0.6892 0.8162 0.1089 0.139 Uiso 0.50 1 calc PR B 2
H47D H -0.7725 0.7724 0.1527 0.139 Uiso 0.50 1 calc PR B 2
C48B C -0.690(2) 0.925(2) 0.2014(15) 0.109(5) Uiso 0.50 1 d P B 2
N1 N -0.5294(5) 0.6699(5) 0.3511(3) 0.0460(14) Uani 1 1 d U . .
N2 N -0.6665(5) 0.5284(5) 0.4011(4) 0.0533(16) Uani 1 1 d U . .
C49 C -0.4897(7) 0.6025(7) 0.3818(5) 0.057(2) Uani 1 1 d U . .
H49 H -0.4135 0.6018 0.3857 0.069 Uiso 1 1 calc R . .
C50 C -0.5564(7) 0.5351(7) 0.4077(5) 0.062(2) Uani 1 1 d U . .
H50 H -0.5239 0.4915 0.4312 0.074 Uiso 1 1 calc R . .
C51 C -0.7045(7) 0.5950(7) 0.3728(4) 0.0536(19) Uani 1 1 d U . .
H51 H -0.7807 0.5953 0.3695 0.064 Uiso 1 1 calc R . .
C52 C -0.6386(6) 0.6654(7) 0.3474(4) 0.0529(19) Uani 1 1 d U . .
H52 H -0.6711 0.7117 0.3267 0.064 Uiso 1 1 calc R . .
O1T O -0.1328(10) 0.6661(9) 0.1186(6) 0.098(4) Uani 0.60 1 d PDU . .
C1T C -0.1518(12) 0.6813(13) 0.1907(8) 0.079(4) Uani 0.60 1 d PDU . .
H1T1 H -0.1641 0.6095 0.1982 0.094 Uiso 0.60 1 calc PR . .
H1T2 H -0.2202 0.7065 0.1937 0.094 Uiso 0.60 1 calc PR . .
C2T C -0.0521(12) 0.7666(13) 0.2505(8) 0.076(4) Uani 0.60 1 d PDU . .
H2T1 H -0.0756 0.8196 0.2906 0.091 Uiso 0.60 1 calc PR . .
H2T2 H -0.0047 0.7304 0.2756 0.091 Uiso 0.60 1 calc PR . .
C3T C 0.0111(12) 0.8259(12) 0.2127(8) 0.081(5) Uani 0.60 1 d PDU . .
H3T1 H 0.0894 0.8203 0.2206 0.098 Uiso 0.60 1 calc PR . .
H3T2 H 0.0144 0.9064 0.2322 0.098 Uiso 0.60 1 calc PR . .
C4T C -0.0549(15) 0.7667(14) 0.1301(9) 0.097(6) Uani 0.60 1 d PDU . .
H4T1 H -0.0955 0.8153 0.1141 0.117 Uiso 0.60 1 calc PR . .
H4T2 H -0.0027 0.7508 0.0979 0.117 Uiso 0.60 1 calc PR . .
C6T C -0.009(2) 0.456(2) 0.1876(13) 0.096(8) Uani 0.40 1 d PDU . .
H6T1 H -0.0372 0.5098 0.2241 0.115 Uiso 0.40 1 calc PR . .
H6T2 H 0.0170 0.4075 0.2124 0.115 Uiso 0.40 1 calc PR . .
C5T C 0.080(2) 0.515(2) 0.1668(15) 0.110(10) Uani 0.40 1 d PDU . .
H5T1 H 0.0848 0.5957 0.1847 0.132 Uiso 0.40 1 calc PR . .
H5T2 H 0.1537 0.5092 0.1927 0.132 Uiso 0.40 1 calc PR . .
C8T C -0.031(3) 0.378(2) 0.0629(18) 0.136(12) Uani 0.40 1 d PDU . .
H8T1 H -0.0051 0.3106 0.0569 0.163 Uiso 0.40 1 calc PR . .
H8T2 H -0.0766 0.3673 0.0113 0.163 Uiso 0.40 1 calc PR . .
C7T C -0.101(2) 0.387(3) 0.1139(16) 0.140(13) Uani 0.40 1 d PDU . .
H7T1 H -0.1402 0.3121 0.1126 0.168 Uiso 0.40 1 calc PR . .
H7T2 H -0.1571 0.4258 0.1034 0.168 Uiso 0.40 1 calc PR . .
O2T O 0.063(2) 0.471(2) 0.0882(15) 0.163(10) Uani 0.40 1 d PDU . .
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
_geom_angle_publ_flag
O2 Cu1 O12 173.9(2) . . ?
O2 Cu1 O11 86.08(17) . . ?
O12 Cu1 O11 92.98(18) . . ?
O2 Cu1 O1 92.71(17) . . ?
O12 Cu1 O1 87.10(18) . . ?
O11 Cu1 O1 169.4(2) . . ?
O2 Cu1 N1 90.95(19) . . ?
O12 Cu1 N1 95.1(2) . . ?
O11 Cu1 N1 91.3(2) . . ?
O1 Cu1 N1 99.3(2) . . ?
O6 Cu2 O3 86.0(2) . . ?
O6 Cu2 O4 172.0(2) . . ?
O3 Cu2 O4 93.3(2) . . ?
O6 Cu2 O5 92.9(2) . . ?
O3 Cu2 O5 175.1(2) . . ?
O4 Cu2 O5 87.1(2) . . ?
O6 Cu2 N2 94.1(2) . 1_655 ?
O3 Cu2 N2 90.8(2) . 1_655 ?
O4 Cu2 N2 93.8(2) . 1_655 ?
O5 Cu2 N2 94.1(2) . 1_655 ?
O8 Cu3 O7 94.3(3) . . ?
O8 Cu3 O10 177.6(2) . . ?
O7 Cu3 O10 86.7(2) . . ?
O8 Cu3 O9 86.1(3) . . ?
O7 Cu3 O9 170.3(2) . . ?
O10 Cu3 O9 92.6(3) . . ?
C3 O1 Cu1 125.9(4) . . ?
C5 O2 Cu1 126.4(4) . . ?
C12 O3 Cu2 125.9(4) . . ?
C14 O4 Cu2 124.8(4) . . ?
C19 O5 Cu2 126.7(5) . . ?
C21 O6 Cu2 125.2(5) . . ?
C28 O7 Cu3 126.0(5) . . ?
C30 O8 Cu3 126.1(6) . . ?
C35 O9 Cu3 124.8(5) . . ?
C37 O10 Cu3 124.9(4) . . ?
C44 O11 Cu1 125.6(4) . . ?
C46 O12 Cu1 125.0(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
O1 C3 C4 124.9(6) . . ?
O1 C3 C2 114.2(6) . . ?
C4 C3 C2 120.9(6) . . ?
C5 C4 C3 125.3(6) . . ?
C5 C4 H4 117.4 . . ?
C3 C4 H4 117.4 . . ?
O2 C5 C4 124.6(5) . . ?
O2 C5 C6 114.6(5) . . ?
C4 C5 C6 120.8(5) . . ?
C11 C6 C7 118.2(5) . . ?
C11 C6 C5 119.3(5) . . ?
C7 C6 C5 122.5(5) . . ?
C8 C7 C6 120.5(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 118.1(6) . . ?
C10 C9 C12 119.2(5) . . ?
C8 C9 C12 122.7(5) . . ?
C9 C10 C11 121.5(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C10 120.9(5) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O3 C12 C13 124.4(6) . . ?
O3 C12 C9 115.7(5) . . ?
C13 C12 C9 119.8(6) . . ?
C12 C13 C14 125.7(7) . . ?
C12 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
O4 C14 C13 124.6(7) . . ?
O4 C14 C15 116.5(7) . . ?
C13 C14 C15 118.8(7) . . ?
C16 C15 C14 108.8(8) . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 120.8(11) . . ?
C17 C18 H18A 107.1 . . ?
C19 C18 H18A 107.1 . . ?
C17 C18 H18B 107.1 . . ?
C19 C18 H18B 107.1 . . ?
H18A C18 H18B 106.8 . . ?
O5 C19 C20 124.7(8) . . ?
O5 C19 C18 114.5(8) . . ?
C20 C19 C18 120.7(8) . . ?
C19 C20 C21 124.3(8) . . ?
C19 C20 H20 117.8 . . ?
C21 C20 H20 117.8 . . ?
O6 C21 C20 126.2(8) . . ?
O6 C21 C22 113.8(7) . . ?
C20 C21 C22 120.0(7) . . ?
C23 C22 C27 119.0(8) . . ?
C23 C22 C21 122.8(7) . . ?
C27 C22 C21 118.1(6) . . ?
C22 C23 C24 120.1(9) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C25 122.8(8) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C26 C25 C24 115.8(8) . . ?
C26 C25 C28 119.3(8) . . ?
C24 C25 C28 124.9(7) . . ?
C27 C26 C25 121.3(8) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 120.9(7) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
O7 C28 C29 124.4(8) . . ?
O7 C28 C25 115.3(7) . . ?
C29 C28 C25 120.3(9) . . ?
C28 C29 C30 120.4(9) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
O8 C30 C29 128.6(8) . . ?
O8 C30 C31A 116.1(12) . . ?
C29 C30 C31A 115.3(12) . . ?
O8 C30 C31B 102.5(11) . . ?
C29 C30 C31B 128.8(12) . . ?
O8 C30 C31C 139.8(12) . . ?
C29 C30 C31C 91.6(12) . . ?
C31A C32A H32A 109.5 . . ?
C31A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C32A C31A C30 125.8(19) . . ?
C32A C31A H31A 105.9 . . ?
C30 C31A H31A 105.9 . . ?
C32A C31A H31B 105.9 . . ?
C30 C31A H31B 105.9 . . ?
H31A C31A H31B 106.2 . . ?
C30 C31B C32B 105.2(14) . . ?
C30 C31B H31C 110.7 . . ?
C32B C31B H31C 110.7 . . ?
C30 C31B H31D 110.7 . . ?
C32B C31B H31D 110.7 . . ?
H31C C31B H31D 108.8 . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C32C C31C C30 98(2) . . ?
C32C C31C H31E 112.1 . . ?
C30 C31C H31E 112.1 . . ?
C32C C31C H31F 112.1 . . ?
C30 C31C H31F 112.1 . . ?
H31E C31C H31F 109.8 . . ?
C31C C32C H32G 109.5 . . ?
C31C C32C H32H 109.5 . . ?
H32G C32C H32H 109.5 . . ?
C31C C32C H32I 109.5 . . ?
H32G C32C H32I 109.5 . . ?
H32H C32C H32I 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C33 117.2(7) . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
C33 C34 H34B 108.0 . . ?
H34A C34 H34B 107.2 . . ?
O9 C35 C36 126.6(8) . . ?
O9 C35 C34 113.7(7) . . ?
C36 C35 C34 119.7(9) . . ?
C35 C36 C37 122.4(8) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
O10 C37 C36 125.7(7) . . ?
O10 C37 C38 116.0(6) . . ?
C36 C37 C38 118.2(8) . . ?
C43 C38 C39 117.8(7) . . ?
C43 C38 C37 120.7(7) . . ?
C39 C38 C37 121.6(7) . . ?
C40 C39 C38 120.7(7) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 121.1(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 117.5(6) . . ?
C42 C41 C44 119.6(6) . . ?
C40 C41 C44 122.8(6) . . ?
C43 C42 C41 122.2(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C38 120.8(7) . . ?
C42 C43 H43 119.6 . . ?
C38 C43 H43 119.6 . . ?
O11 C44 C45 122.9(6) . . ?
O11 C44 C41 116.0(6) . . ?
C45 C44 C41 121.0(6) . . ?
C46 C45 C44 126.2(6) . . ?
C46 C45 H45 116.9 . . ?
C44 C45 H45 116.9 . . ?
O12 C46 C45 124.6(7) . . ?
O12 C46 C47A 113.4(8) . . ?
C45 C46 C47A 121.8(8) . . ?
C48A C47A C46 129.7(15) . . ?
C48A C47A H47A 104.8 . . ?
C46 C47A H47A 104.8 . . ?
C48A C47A H47B 104.8 . . ?
C46 C47A H47B 104.8 . . ?
H47A C47A H47B 105.8 . . ?
C49 N1 C52 115.4(7) . . ?
C49 N1 Cu1 121.6(5) . . ?
C52 N1 Cu1 123.0(5) . . ?
C51 N2 C50 116.1(7) . . ?
C51 N2 Cu2 121.1(5) . 1_455 ?
C50 N2 Cu2 122.5(5) . 1_455 ?
N1 C49 C50 121.7(7) . . ?
N1 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
N2 C50 C49 122.2(8) . . ?
N2 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
N2 C51 C52 122.9(7) . . ?
N2 C51 H51 118.6 . . ?
C52 C51 H51 118.6 . . ?
N1 C52 C51 121.5(7) . . ?
N1 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C4T O1T C1T 105.2(11) . . ?
O1T C1T C2T 108.0(11) . . ?
O1T C1T H1T1 110.1 . . ?
C2T C1T H1T1 110.1 . . ?
O1T C1T H1T2 110.1 . . ?
C2T C1T H1T2 110.1 . . ?
H1T1 C1T H1T2 108.4 . . ?
C3T C2T C1T 107.1(11) . . ?
C3T C2T H2T1 110.3 . . ?
C1T C2T H2T1 110.3 . . ?
C3T C2T H2T2 110.3 . . ?
C1T C2T H2T2 110.3 . . ?
H2T1 C2T H2T2 108.5 . . ?
C2T C3T C4T 103.2(10) . . ?
C2T C3T H3T1 111.1 . . ?
C4T C3T H3T1 111.1 . . ?
C2T C3T H3T2 111.1 . . ?
C4T C3T H3T2 111.1 . . ?
H3T1 C3T H3T2 109.1 . . ?
O1T C4T C3T 110.2(12) . . ?
O1T C4T H4T1 109.6 . . ?
C3T C4T H4T1 109.6 . . ?
O1T C4T H4T2 109.6 . . ?
C3T C4T H4T2 109.6 . . ?
H4T1 C4T H4T2 108.1 . . ?
C5T C6T C7T 105.9(16) . . ?
C5T C6T H6T1 110.6 . . ?
C7T C6T H6T1 110.6 . . ?
C5T C6T H6T2 110.6 . . ?
C7T C6T H6T2 110.6 . . ?
H6T1 C6T H6T2 108.7 . . ?
O2T C5T C6T 110.5(16) . . ?
O2T C5T H5T1 109.5 . . ?
C6T C5T H5T1 109.5 . . ?
O2T C5T H5T2 109.5 . . ?
C6T C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 108.1 . . ?
O2T C8T C7T 113.4(19) . . ?
O2T C8T H8T1 108.9 . . ?
C7T C8T H8T1 108.9 . . ?
O2T C8T H8T2 108.9 . . ?
C7T C8T H8T2 108.9 . . ?
H8T1 C8T H8T2 107.7 . . ?
C8T C7T C6T 97.5(18) . . ?
C8T C7T H7T1 112.3 . . ?
C6T C7T H7T1 112.3 . . ?
C8T C7T H7T2 112.3 . . ?
C6T C7T H7T2 112.3 . . ?
H7T1 C7T H7T2 109.9 . . ?
C5T O2T C8T 103.3(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.923(4) . ?
Cu1 O12 1.926(4) . ?
Cu1 O11 1.931(4) . ?
Cu1 O1 1.936(4) . ?
Cu1 N1 2.318(6) . ?
Cu2 O6 1.928(5) . ?
Cu2 O3 1.932(4) . ?
Cu2 O4 1.951(5) . ?
Cu2 O5 1.951(5) . ?
Cu2 N2 2.356(7) 1_655 ?
Cu3 O8 1.898(6) . ?
Cu3 O7 1.915(6) . ?
Cu3 O10 1.931(5) . ?
Cu3 O9 1.948(6) . ?
O1 C3 1.280(7) . ?
O2 C5 1.284(7) . ?
O3 C12 1.265(7) . ?
O4 C14 1.261(9) . ?
O5 C19 1.256(10) . ?
O6 C21 1.271(8) . ?
O7 C28 1.277(10) . ?
O8 C30 1.163(11) . ?
O9 C35 1.266(10) . ?
O10 C37 1.293(10) . ?
O11 C44 1.277(7) . ?
O12 C46 1.294(8) . ?
C1 C2 1.530(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.505(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.389(9) . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.516(8) . ?
C6 C11 1.370(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.386(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(8) . ?
C9 C12 1.511(8) . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.389(9) . ?
C13 C14 1.418(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.481(11) . ?
C15 C16 1.422(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.385(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.535(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.397(12) . ?
C20 C21 1.405(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.518(11) . ?
C22 C23 1.368(11) . ?
C22 C27 1.396(10) . ?
C23 C24 1.369(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(10) . ?
C25 C28 1.499(12) . ?
C26 C27 1.376(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.416(11) . ?
C29 C30 1.480(13) . ?
C29 H29 0.9500 . ?
C30 C31A 1.515(16) . ?
C30 C31B 1.527(17) . ?
C30 C31C 1.70(3) . ?
C32A C31A 1.35(3) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31B C32B 1.581(18) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C31C C32C 1.59(3) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C H32G 0.9800 . ?
C32C H32H 0.9800 . ?
C32C H32I 0.9800 . ?
C33 C34 1.516(12) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.511(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.408(11) . ?
C36 C37 1.415(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.478(10) . ?
C38 C43 1.395(9) . ?
C38 C39 1.403(11) . ?
C39 C40 1.383(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(9) . ?
C41 C44 1.487(9) . ?
C42 C43 1.369(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.411(10) . ?
C45 C46 1.374(11) . ?
C45 H45 0.9500 . ?
C46 C47A 1.576(15) . ?
C47A C48A 1.35(3) . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
N1 C49 1.347(9) . ?
N1 C52 1.348(9) . ?
N2 C51 1.302(9) . ?
N2 C50 1.347(10) . ?
N2 Cu2 2.356(7) 1_455 ?
C49 C50 1.367(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.382(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
O1T C4T 1.391(14) . ?
O1T C1T 1.398(14) . ?
C1T C2T 1.462(14) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.447(14) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.480(15) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C6T C5T 1.428(18) . ?
C6T C7T 1.489(18) . ?
C6T H6T1 0.9900 . ?
C6T H6T2 0.9900 . ?
C5T O2T 1.371(18) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C8T O2T 1.374(18) . ?
C8T C7T 1.426(18) . ?
C8T H8T1 0.9900 . ?
C8T H8T2 0.9900 . ?
C7T H7T1 0.9900 . ?
C7T H7T2 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 C3 -1.0(6) . . . . ?
O12 Cu1 O1 C3 -174.9(6) . . . . ?
O11 Cu1 O1 C3 -84.2(11) . . . . ?
N1 Cu1 O1 C3 90.4(6) . . . . ?
O11 Cu1 O2 C5 174.2(5) . . . . ?
O1 Cu1 O2 C5 4.7(5) . . . . ?
N1 Cu1 O2 C5 -94.6(5) . . . . ?
O6 Cu2 O3 C12 -177.2(5) . . . . ?
O4 Cu2 O3 C12 10.7(5) . . . . ?
N2 Cu2 O3 C12 -83.1(5) 1_655 . . . ?
O3 Cu2 O4 C14 -10.6(6) . . . . ?
O5 Cu2 O4 C14 174.4(6) . . . . ?
N2 Cu2 O4 C14 80.4(6) 1_655 . . . ?
O6 Cu2 O5 C19 0.4(7) . . . . ?
O4 Cu2 O5 C19 172.4(7) . . . . ?
N2 Cu2 O5 C19 -94.0(7) 1_655 . . . ?
O3 Cu2 O6 C21 -175.5(6) . . . . ?
O5 Cu2 O6 C21 -0.3(6) . . . . ?
N2 Cu2 O6 C21 94.0(6) 1_655 . . . ?
O8 Cu3 O7 C28 -4.2(6) . . . . ?
O10 Cu3 O7 C28 178.0(6) . . . . ?
O7 Cu3 O8 C30 4.1(8) . . . . ?
O9 Cu3 O8 C30 174.4(8) . . . . ?
O8 Cu3 O9 C35 -160.8(7) . . . . ?
O10 Cu3 O9 C35 17.1(7) . . . . ?
O7 Cu3 O10 C37 152.8(6) . . . . ?
O9 Cu3 O10 C37 -17.5(6) . . . . ?
O2 Cu1 O11 C44 168.0(5) . . . . ?
O12 Cu1 O11 C44 -18.1(5) . . . . ?
O1 Cu1 O11 C44 -108.2(10) . . . . ?
N1 Cu1 O11 C44 77.1(5) . . . . ?
O11 Cu1 O12 C46 11.7(6) . . . . ?
O1 Cu1 O12 C46 -178.9(6) . . . . ?
N1 Cu1 O12 C46 -79.8(6) . . . . ?
Cu1 O1 C3 C4 -1.0(10) . . . . ?
Cu1 O1 C3 C2 178.3(5) . . . . ?
C1 C2 C3 O1 178.0(7) . . . . ?
C1 C2 C3 C4 -2.7(11) . . . . ?
O1 C3 C4 C5 0.2(12) . . . . ?
C2 C3 C4 C5 -179.0(7) . . . . ?
Cu1 O2 C5 C4 -6.7(9) . . . . ?
Cu1 O2 C5 C6 173.7(4) . . . . ?
C3 C4 C5 O2 3.9(11) . . . . ?
C3 C4 C5 C6 -176.5(6) . . . . ?
O2 C5 C6 C11 6.7(9) . . . . ?
C4 C5 C6 C11 -172.9(7) . . . . ?
O2 C5 C6 C7 -171.9(6) . . . . ?
C4 C5 C6 C7 8.5(9) . . . . ?
C11 C6 C7 C8 -0.1(10) . . . . ?
C5 C6 C7 C8 178.5(6) . . . . ?
C6 C7 C8 C9 1.9(10) . . . . ?
C7 C8 C9 C10 -1.9(10) . . . . ?
C7 C8 C9 C12 177.9(6) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C12 C9 C10 C11 -179.6(6) . . . . ?
C7 C6 C11 C10 -1.6(10) . . . . ?
C5 C6 C11 C10 179.8(6) . . . . ?
C9 C10 C11 C6 1.6(11) . . . . ?
Cu2 O3 C12 C13 -6.1(10) . . . . ?
Cu2 O3 C12 C9 172.5(4) . . . . ?
C10 C9 C12 O3 -7.1(9) . . . . ?
C8 C9 C12 O3 173.1(6) . . . . ?
C10 C9 C12 C13 171.6(7) . . . . ?
C8 C9 C12 C13 -8.2(10) . . . . ?
O3 C12 C13 C14 -2.8(13) . . . . ?
C9 C12 C13 C14 178.6(7) . . . . ?
Cu2 O4 C14 C13 6.0(12) . . . . ?
Cu2 O4 C14 C15 -174.7(6) . . . . ?
C12 C13 C14 O4 2.8(14) . . . . ?
C12 C13 C14 C15 -176.5(8) . . . . ?
O4 C14 C15 C16 -100.7(10) . . . . ?
C13 C14 C15 C16 78.6(11) . . . . ?
Cu2 O5 C19 C20 0.1(13) . . . . ?
Cu2 O5 C19 C18 176.6(6) . . . . ?
C17 C18 C19 O5 -166.5(11) . . . . ?
C17 C18 C19 C20 10.2(17) . . . . ?
O5 C19 C20 C21 -0.8(15) . . . . ?
C18 C19 C20 C21 -177.1(9) . . . . ?
Cu2 O6 C21 C20 -0.2(11) . . . . ?
Cu2 O6 C21 C22 -179.5(5) . . . . ?
C19 C20 C21 O6 0.8(14) . . . . ?
C19 C20 C21 C22 -179.9(8) . . . . ?
O6 C21 C22 C23 160.9(8) . . . . ?
C20 C21 C22 C23 -18.5(12) . . . . ?
O6 C21 C22 C27 -16.8(10) . . . . ?
C20 C21 C22 C27 163.8(8) . . . . ?
C27 C22 C23 C24 -2.9(14) . . . . ?
C21 C22 C23 C24 179.4(8) . . . . ?
C22 C23 C24 C25 1.1(15) . . . . ?
C23 C24 C25 C26 0.8(14) . . . . ?
C23 C24 C25 C28 -179.3(9) . . . . ?
C24 C25 C26 C27 -0.9(12) . . . . ?
C28 C25 C26 C27 179.3(7) . . . . ?
C25 C26 C27 C22 -0.9(12) . . . . ?
C23 C22 C27 C26 2.9(12) . . . . ?
C21 C22 C27 C26 -179.4(7) . . . . ?
Cu3 O7 C28 C29 2.8(11) . . . . ?
Cu3 O7 C28 C25 -177.0(5) . . . . ?
C26 C25 C28 O7 13.3(11) . . . . ?
C24 C25 C28 O7 -166.6(8) . . . . ?
C26 C25 C28 C29 -166.6(8) . . . . ?
C24 C25 C28 C29 13.6(13) . . . . ?
O7 C28 C29 C30 0.1(13) . . . . ?
C25 C28 C29 C30 179.9(7) . . . . ?
Cu3 O8 C30 C29 -2.7(15) . . . . ?
Cu3 O8 C30 C31A 175.3(14) . . . . ?
Cu3 O8 C30 C31B -179.6(15) . . . . ?
Cu3 O8 C30 C31C 174.2(17) . . . . ?
C28 C29 C30 O8 -0.2(15) . . . . ?
C28 C29 C30 C31A -178.2(15) . . . . ?
C28 C29 C30 C31B 176(2) . . . . ?
C28 C29 C30 C31C -178.2(12) . . . . ?
O8 C30 C31A C32A 170(2) . . . . ?
C29 C30 C31A C32A -12(3) . . . . ?
C31B C30 C31A C32A 149(12) . . . . ?
C31C C30 C31A C32A -12(3) . . . . ?
O8 C30 C31B C32B -165(2) . . . . ?
C29 C30 C31B C32B 18(3) . . . . ?
C31A C30 C31B C32B -4(8) . . . . ?
C31C C30 C31B C32B 8(2) . . . . ?
O8 C30 C31C C32C 7(3) . . . . ?
C29 C30 C31C C32C -175.8(16) . . . . ?
C31A C30 C31C C32C 4(4) . . . . ?
C31B C30 C31C C32C -3(3) . . . . ?
Cu3 O9 C35 C36 -10.0(12) . . . . ?
Cu3 O9 C35 C34 168.5(5) . . . . ?
C33 C34 C35 O9 162.6(7) . . . . ?
C33 C34 C35 C36 -18.8(11) . . . . ?
O9 C35 C36 C37 -3.4(13) . . . . ?
C34 C35 C36 C37 178.2(7) . . . . ?
Cu3 O10 C37 C36 10.9(10) . . . . ?
Cu3 O10 C37 C38 -166.0(5) . . . . ?
C35 C36 C37 O10 2.9(12) . . . . ?
C35 C36 C37 C38 179.7(7) . . . . ?
O10 C37 C38 C43 17.6(10) . . . . ?
C36 C37 C38 C43 -159.6(7) . . . . ?
O10 C37 C38 C39 -162.3(7) . . . . ?
C36 C37 C38 C39 20.5(10) . . . . ?
C43 C38 C39 C40 -0.9(11) . . . . ?
C37 C38 C39 C40 179.0(7) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C39 C40 C41 C42 0.1(11) . . . . ?
C39 C40 C41 C44 -176.4(7) . . . . ?
C40 C41 C42 C43 -0.4(11) . . . . ?
C44 C41 C42 C43 176.3(7) . . . . ?
C41 C42 C43 C38 0.0(11) . . . . ?
C39 C38 C43 C42 0.6(11) . . . . ?
C37 C38 C43 C42 -179.3(7) . . . . ?
Cu1 O11 C44 C45 14.6(9) . . . . ?
Cu1 O11 C44 C41 -165.6(4) . . . . ?
C42 C41 C44 O11 4.2(10) . . . . ?
C40 C41 C44 O11 -179.3(6) . . . . ?
C42 C41 C44 C45 -175.9(7) . . . . ?
C40 C41 C44 C45 0.6(11) . . . . ?
O11 C44 C45 C46 1.0(13) . . . . ?
C41 C44 C45 C46 -178.9(8) . . . . ?
Cu1 O12 C46 C45 -1.9(12) . . . . ?
Cu1 O12 C46 C47A -176.1(6) . . . . ?
C44 C45 C46 O12 -7.8(14) . . . . ?
C44 C45 C46 C47A 165.9(9) . . . . ?
O12 C46 C47A C48A 166.5(18) . . . . ?
C45 C46 C47A C48A -8(2) . . . . ?
O2 Cu1 N1 C49 -9.9(6) . . . . ?
O12 Cu1 N1 C49 169.3(6) . . . . ?
O11 Cu1 N1 C49 76.2(6) . . . . ?
O1 Cu1 N1 C49 -102.8(6) . . . . ?
O2 Cu1 N1 C52 170.5(6) . . . . ?
O12 Cu1 N1 C52 -10.3(6) . . . . ?
O11 Cu1 N1 C52 -103.4(6) . . . . ?
O1 Cu1 N1 C52 77.6(6) . . . . ?
C52 N1 C49 C50 -0.4(11) . . . . ?
Cu1 N1 C49 C50 180.0(6) . . . . ?
C51 N2 C50 C49 -4.0(12) . . . . ?
Cu2 N2 C50 C49 -177.2(6) 1_455 . . . ?
N1 C49 C50 N2 2.9(14) . . . . ?
C50 N2 C51 C52 2.9(12) . . . . ?
Cu2 N2 C51 C52 176.2(6) 1_455 . . . ?
C49 N1 C52 C51 -0.7(11) . . . . ?
Cu1 N1 C52 C51 178.9(6) . . . . ?
N2 C51 C52 N1 -0.6(13) . . . . ?
C4T O1T C1T C2T -25.0(18) . . . . ?
O1T C1T C2T C3T 17.1(19) . . . . ?
C1T C2T C3T C4T -2(2) . . . . ?
C1T O1T C4T C3T 24(2) . . . . ?
C2T C3T C4T O1T -13(2) . . . . ?
C7T C6T C5T O2T -13(4) . . . . ?
O2T C8T C7T C6T -32(4) . . . . ?
C5T C6T C7T C8T 25(3) . . . . ?
C6T C5T O2T C8T -6(4) . . . . ?
C7T C8T O2T C5T 25(4) . . . . ?
