#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/27/1502715.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_1502715
loop_
_publ_author_name
'Hirva, Pipsa'
'Nielsen, Anne'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Potential cross-linking transition metal complexes (M = Ni, Cu, Zn) in
 the ligand-modified LNA duplexes.
;
_journal_issue                   36
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              11942
_journal_page_last               11948
_journal_paper_doi               10.1021/jp105528y
_journal_volume                  114
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety
;
 C52 H60 Cl2 Cu2 N12 O12 2+, 2(Cl O4 -), 2(C H4 O), H2 O  
;
_chemical_formula_sum            'C54 H70 Cl4 Cu2 N12 O23'
_chemical_formula_weight         1524.10
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.477(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.166(2)
_cell_length_b                   8.308(5)
_cell_length_c                   22.479(1)
_cell_measurement_reflns_used    3778
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.72
_cell_volume                     6436(4)
_computing_cell_refinement       'TwinSolve v.1.60 (Svensson, 2005)'
_computing_data_collection       'SMART v.5.628  (Bruker, 2002)'
_computing_data_reduction        'TwinSolve v.1.60'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source
;
 Beamline I711 at the MAX-II storage ring: MAX-Lab, Lund, Sweden
;
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.8970
_diffrn_reflns_av_R_equivalents  0.114
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19176
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         1.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TwinSolve v.1.60 (Svensson, 2005)
 'Transmission factors',  min:    0.5600   max:    1.0000
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.952
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.19(3)
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         9719
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.1077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3123
_refine_ls_wR_factor_ref         0.3342
_reflns_number_gt                7973
_reflns_number_total             9719
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jp105528y_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1502715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cu1A Cu 0.55480(4) 0.46300(17) 0.26741(6) 0.0432(4) Uani 1 1 d .
Cl1A Cl 0.50538(9) 0.5880(4) 0.20480(14) 0.0549(8) Uani 1 1 d .
O1A O 0.6069(2) 0.6140(12) 0.2434(4) 0.051(2) Uani 1 1 d .
O2A O 0.6306(2) 0.3456(12) 0.0715(4) 0.052(2) Uani 1 1 d .
O3A O 0.7016(3) 0.6453(13) 0.1314(5) 0.064(3) Uani 1 1 d .
H3A H 0.7245 0.6330 0.1506 0.096 Uiso 1 1 calc R
O4A O 0.6580(3) 0.5079(14) -0.0209(4) 0.064(2) Uani 1 1 d .
H4A H 0.6548 0.5493 -0.0556 0.096 Uiso 1 1 calc R
O5A O 0.6795(3) 0.0416(12) 0.2091(4) 0.060(2) Uani 1 1 d .
O6A O 0.7723(3) -0.1237(15) 0.1057(5) 0.071(3) Uani 1 1 d .
N1A N 0.5518(3) 0.5947(14) 0.3404(4) 0.045(2) Uani 1 1 d .
N2A N 0.5942(3) 0.3324(12) 0.3291(5) 0.045(2) Uani 1 1 d .
N3A N 0.5612(3) 0.2770(14) 0.2115(4) 0.046(2) Uani 1 1 d .
N4A N 0.6426(3) 0.5084(15) 0.1821(4) 0.050(3) Uani 1 1 d .
N5A N 0.6767(3) 0.1355(14) 0.1123(5) 0.050(2) Uani 1 1 d .
N6A N 0.7253(3) -0.0403(13) 0.1549(5) 0.051(2) Uani 1 1 d .
H6AC H 0.7366 -0.0981 0.1863 0.061 Uiso 1 1 calc R
C1A C 0.5396(3) 0.7449(17) 0.3424(5) 0.043(3) Uani 1 1 d .
H1AA H 0.5299 0.7989 0.3052 0.051 Uiso 1 1 calc R
C2A C 0.5405(3) 0.8287(16) 0.3977(5) 0.043(3) Uani 1 1 d .
H2AA H 0.5321 0.9374 0.3977 0.052 Uiso 1 1 calc R
C3A C 0.5537(3) 0.7483(19) 0.4513(6) 0.050(3) Uani 1 1 d .
H3AA H 0.5538 0.8008 0.4889 0.060 Uiso 1 1 calc R
C4A C 0.5671(4) 0.5904(18) 0.4510(5) 0.050(3) Uani 1 1 d .
H4AA H 0.5767 0.5339 0.4876 0.060 Uiso 1 1 calc R
C5A C 0.5657(3) 0.5180(16) 0.3936(5) 0.042(3) Uani 1 1 d .
C6A C 0.5786(4) 0.3468(17) 0.3876(5) 0.046(3) Uani 1 1 d .
H6AA H 0.5564 0.2725 0.3863 0.056 Uiso 1 1 calc R
H6AB H 0.5990 0.3178 0.4229 0.056 Uiso 1 1 calc R
C7A C 0.5939(4) 0.1629(18) 0.3073(6) 0.055(3) Uani 1 1 d .
H7AA H 0.5778 0.0966 0.3293 0.066 Uiso 1 1 calc R
H7AB H 0.6206 0.1196 0.3165 0.066 Uiso 1 1 calc R
C8A C 0.5780(3) 0.1499(15) 0.2396(5) 0.042(3) Uani 1 1 d .
C9A C 0.5789(4) 0.0008(19) 0.2083(8) 0.062(4) Uani 1 1 d .
H9AA H 0.5905 -0.0921 0.2290 0.075 Uiso 1 1 calc R
C10A C 0.5625(4) -0.005(2) 0.1474(7) 0.066(4) Uani 1 1 d .
H10A H 0.5629 -0.1027 0.1256 0.079 Uiso 1 1 calc R
C11A C 0.5456(4) 0.130(2) 0.1178(7) 0.060(4) Uani 1 1 d .
H11A H 0.5343 0.1280 0.0757 0.072 Uiso 1 1 calc R
C12A C 0.5457(4) 0.2701(19) 0.1528(6) 0.052(3) Uani 1 1 d .
H12A H 0.5340 0.3645 0.1334 0.062 Uiso 1 1 calc R
C13A C 0.6332(4) 0.4065(17) 0.3391(6) 0.052(3) Uani 1 1 d .
H13A H 0.6500 0.3506 0.3734 0.063 Uiso 1 1 calc R
H13B H 0.6309 0.5201 0.3514 0.063 Uiso 1 1 calc R
C14A C 0.6527(4) 0.4030(16) 0.2857(5) 0.048(3) Uani 1 1 d .
H14A H 0.6526 0.2915 0.2702 0.058 Uiso 1 1 calc R
H14B H 0.6800 0.4375 0.2987 0.058 Uiso 1 1 calc R
C15A C 0.6318(3) 0.5159(15) 0.2340(5) 0.043(3) Uani 1 1 d .
C16A C 0.6721(4) 0.3938(16) 0.1650(6) 0.049(3) Uani 1 1 d .
H16A H 0.6931 0.3560 0.1989 0.059 Uiso 1 1 calc R
C17A C 0.6235(4) 0.596(2) 0.1266(6) 0.061(4) Uani 1 1 d .
H17A H 0.6289 0.7125 0.1297 0.073 Uiso 1 1 calc R
H17B H 0.5951 0.5778 0.1174 0.073 Uiso 1 1 calc R
C18A C 0.6856(3) 0.4966(16) 0.1136(6) 0.053(3) Uani 1 1 d .
H18A H 0.7020 0.4328 0.0908 0.063 Uiso 1 1 calc R
C19A C 0.6438(3) 0.5132(15) 0.0784(6) 0.044(3) Uani 1 1 d .
C20A C 0.6491(4) 0.2644(18) 0.1265(5) 0.052(3) Uani 1 1 d .
H20A H 0.6293 0.2167 0.1477 0.063 Uiso 1 1 calc R
C21A C 0.6361(4) 0.5964(17) 0.0153(7) 0.056(3) Uani 1 1 d .
H21A H 0.6081 0.5933 -0.0032 0.067 Uiso 1 1 calc R
H21B H 0.6446 0.7101 0.0192 0.067 Uiso 1 1 calc R
C22A C 0.6928(4) 0.0439(16) 0.1624(6) 0.052(3) Uani 1 1 d .
C23A C 0.7425(4) -0.0461(18) 0.1043(6) 0.059(3) Uani 1 1 d .
C24A C 0.7225(4) 0.0483(16) 0.0530(6) 0.052(3) Uani 1 1 d .
C25A C 0.6914(4) 0.1377(16) 0.0591(5) 0.051(3) Uani 1 1 d .
H25A H 0.6792 0.2038 0.0264 0.061 Uiso 1 1 calc R
C26A C 0.7387(4) 0.046(2) -0.0054(6) 0.060(3) Uani 1 1 d .
H26A H 0.7227 0.1149 -0.0359 0.090 Uiso 1 1 calc R
H26B H 0.7383 -0.0644 -0.0208 0.090 Uiso 1 1 calc R
H26C H 0.7654 0.0863 0.0032 0.090 Uiso 1 1 calc R
Cu1B Cu 0.44587(4) 0.25642(16) 0.23830(6) 0.0419(4) Uani 1 1 d .
Cl1B Cl 0.49669(9) 0.1322(4) 0.29658(13) 0.0523(8) Uani 1 1 d .
O1B O 0.3982(2) 0.1115(11) 0.2697(4) 0.0462(19) Uani 1 1 d .
O2B O 0.3166(2) 0.0318(10) 0.4037(3) 0.0423(17) Uani 1 1 d .
O3B O 0.3740(3) 0.3923(14) 0.4383(5) 0.066(3) Uani 1 1 d .
H3B H 0.3649 0.4798 0.4230 0.099 Uiso 1 1 d R
O4B O 0.3443(3) 0.0923(13) 0.5331(4) 0.064(2) Uani 1 1 d .
H4B H 0.3534 0.0572 0.5681 0.096 Uiso 1 1 calc R
O5B O 0.2504(2) 0.2671(13) 0.2594(4) 0.058(2) Uani 1 1 d .
O6B O 0.1557(3) 0.3759(15) 0.3660(4) 0.064(3) Uani 1 1 d .
N1B N 0.4478(3) 0.1284(14) 0.1623(5) 0.046(2) Uani 1 1 d .
N2B N 0.4062(3) 0.3930(12) 0.1797(5) 0.045(2) Uani 1 1 d .
N3B N 0.4418(3) 0.4366(13) 0.2960(4) 0.044(2) Uani 1 1 d .
N4B N 0.3615(3) 0.1984(13) 0.3354(5) 0.047(2) Uani 1 1 d .
N5B N 0.2590(3) 0.1791(12) 0.3579(5) 0.047(2) Uani 1 1 d .
N6B N 0.2024(3) 0.3104(14) 0.3115(4) 0.051(2) Uani 1 1 d .
H6BC H 0.1880 0.3531 0.2788 0.061 Uiso 1 1 calc R
C1B C 0.4608(3) -0.0227(19) 0.1584(6) 0.053(3) Uani 1 1 d .
H1BA H 0.4712 -0.0794 0.1947 0.063 Uiso 1 1 calc R
C2B C 0.4595(4) -0.0975(19) 0.1034(6) 0.056(3) Uani 1 1 d .
H2BA H 0.4692 -0.2038 0.1023 0.067 Uiso 1 1 calc R
C3B C 0.4439(4) -0.0182(19) 0.0495(6) 0.057(3) Uani 1 1 d .
H3BA H 0.4434 -0.0674 0.0112 0.068 Uiso 1 1 calc R
C4B C 0.4288(4) 0.1390(18) 0.0538(6) 0.054(3) Uani 1 1 d .
H4BA H 0.4173 0.1958 0.0180 0.065 Uiso 1 1 calc R
C5B C 0.4307(4) 0.2105(16) 0.1110(5) 0.046(3) Uani 1 1 d .
C6B C 0.4184(4) 0.3809(15) 0.1205(5) 0.044(3) Uani 1 1 d .
H6BA H 0.4403 0.4553 0.1197 0.052 Uiso 1 1 calc R
H6BB H 0.3966 0.4117 0.0874 0.052 Uiso 1 1 calc R
C7B C 0.4073(3) 0.5596(16) 0.2022(5) 0.044(3) Uani 1 1 d .
H7BA H 0.3805 0.6028 0.1944 0.052 Uiso 1 1 calc R
H7BB H 0.4226 0.6260 0.1790 0.052 Uiso 1 1 calc R
C8B C 0.4245(4) 0.5756(17) 0.2692(5) 0.047(3) Uani 1 1 d .
C9B C 0.4238(4) 0.7175(16) 0.3023(6) 0.052(3) Uani 1 1 d .
H9BA H 0.4115 0.8118 0.2838 0.063 Uiso 1 1 calc R
C10B C 0.4420(4) 0.7161(19) 0.3645(6) 0.057(3) Uani 1 1 d .
H10B H 0.4437 0.8124 0.3877 0.069 Uiso 1 1 calc R
C11B C 0.4572(4) 0.575(2) 0.3911(6) 0.056(3) Uani 1 1 d .
H11B H 0.4676 0.5731 0.4335 0.067 Uiso 1 1 calc R
C12B C 0.4575(3) 0.4348(17) 0.3564(5) 0.043(3) Uani 1 1 d .
H12B H 0.4687 0.3387 0.3751 0.052 Uiso 1 1 calc R
C13B C 0.3661(4) 0.3209(17) 0.1731(6) 0.050(3) Uani 1 1 d .
H13C H 0.3667 0.2089 0.1583 0.060 Uiso 1 1 calc R
H13D H 0.3480 0.3825 0.1420 0.060 Uiso 1 1 calc R
C14B C 0.3501(3) 0.3196(17) 0.2320(5) 0.047(3) Uani 1 1 d .
H14C H 0.3223 0.2901 0.2221 0.056 Uiso 1 1 calc R
H14D H 0.3521 0.4296 0.2492 0.056 Uiso 1 1 calc R
C15B C 0.3717(3) 0.2009(16) 0.2808(5) 0.045(3) Uani 1 1 d .
C16B C 0.3272(3) 0.2741(14) 0.3530(6) 0.045(3) Uani 1 1 d .
H16B H 0.3166 0.3729 0.3302 0.054 Uiso 1 1 calc R
C17B C 0.3808(3) 0.0943(16) 0.3840(5) 0.044(3) Uani 1 1 d .
H17C H 0.4074 0.1323 0.4014 0.052 Uiso 1 1 calc R
H17D H 0.3818 -0.0186 0.3704 0.052 Uiso 1 1 calc R
C18B C 0.3409(4) 0.2915(14) 0.4215(5) 0.045(3) Uani 1 1 d .
H18B H 0.3194 0.3201 0.4428 0.054 Uiso 1 1 calc R
C19B C 0.3530(3) 0.1143(15) 0.4296(5) 0.043(3) Uani 1 1 d .
C20B C 0.2983(3) 0.1284(15) 0.3522(5) 0.041(2) Uani 1 1 d .
H20B H 0.2969 0.0653 0.3140 0.050 Uiso 1 1 calc R
C21B C 0.3694(3) 0.0492(15) 0.4935(5) 0.045(3) Uani 1 1 d .
H21C H 0.3718 -0.0695 0.4921 0.054 Uiso 1 1 calc R
H21D H 0.3956 0.0946 0.5087 0.054 Uiso 1 1 calc R
C22B C 0.2377(3) 0.2556(16) 0.3067(5) 0.047(3) Uani 1 1 d .
C23B C 0.1862(3) 0.3052(14) 0.3658(5) 0.043(2) Uani 1 1 d .
C24B C 0.2082(4) 0.2115(18) 0.4159(6) 0.054(3) Uani 1 1 d .
C25B C 0.2436(3) 0.1603(16) 0.4091(5) 0.048(3) Uani 1 1 d .
H25B H 0.2591 0.1067 0.4426 0.057 Uiso 1 1 calc R
C26B C 0.1914(4) 0.188(2) 0.4685(6) 0.062(4) Uani 1 1 d .
H26D H 0.2087 0.1211 0.4981 0.093 Uiso 1 1 calc R
H26E H 0.1662 0.1342 0.4566 0.093 Uiso 1 1 calc R
H26F H 0.1878 0.2925 0.4868 0.093 Uiso 1 1 calc R
Cl1 Cl 0.5000 0.1483(5) 0.5000 0.0433(9) Uani 1 2 d SD
O11 O 0.5223(3) 0.2446(12) 0.4680(4) 0.125(7) Uani 1 1 d D
O12 O 0.5256(2) 0.0479(11) 0.5420(4) 0.083(4) Uani 1 1 d D
Cl2 Cl 0.5000 0.5704(6) 0.0000 0.0529(11) Uani 1 2 d SD
O21 O 0.4812(3) 0.4743(14) 0.0372(5) 0.172(11) Uani 1 1 d D
O22 O 0.5282(2) 0.6715(12) 0.0375(4) 0.093(4) Uani 1 1 d D
Cl3 Cl 0.78460(11) 0.2867(6) 0.2340(2) 0.0850(13) Uani 1 1 d D
O31 O 0.7698(3) 0.2981(18) 0.1712(3) 0.096(4) Uani 1 1 d D
O32 O 0.7565(3) 0.3477(15) 0.2667(4) 0.083(3) Uani 1 1 d D
O33 O 0.8201(3) 0.372(2) 0.2518(6) 0.150(9) Uani 1 1 d D
O34 O 0.7914(5) 0.1201(12) 0.2501(7) 0.190(12) Uani 1 1 d D
O1W O 0.8440(4) 0.1808(15) 0.3883(7) 0.092(4) Uani 1 1 d .
H1W H 0.8200 0.1794 0.3867 0.138 Uiso 1 1 d R
H2W H 0.8543 0.2493 0.4140 0.138 Uiso 1 1 d R
O1S O 0.8284(3) 0.2362(15) 0.1013(6) 0.080(3) Uani 1 1 d .
H1S H 0.8114 0.2542 0.1219 0.119 Uiso 1 1 d R
C1S C 0.8495(5) 0.383(2) 0.1105(10) 0.092(6) Uani 1 1 d .
H1S1 H 0.8316 0.4734 0.0999 0.138 Uiso 1 1 d R
H1S2 H 0.8688 0.3838 0.0844 0.138 Uiso 1 1 d R
H1S3 H 0.8627 0.3921 0.1531 0.138 Uiso 1 1 d R
C2S C 0.7324(5) 0.178(3) 0.3886(10) 0.090(6) Uani 1 1 d .
H2S1 H 0.7251 0.1317 0.4247 0.136 Uiso 1 1 d R
H2S2 H 0.7098 0.1790 0.3551 0.136 Uiso 1 1 d R
H2S3 H 0.7416 0.2887 0.3973 0.136 Uiso 1 1 d R
O2S O 0.7630(5) 0.088(3) 0.3733(11) 0.149(8) Uani 1 1 d .
H2S H 0.7537 0.0111 0.3508 0.224 Uiso 1 1 d R
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'
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'
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
N1A Cu1A N3A 163.2(4) . .
N1A Cu1A N2A 82.8(4) . .
N3A Cu1A N2A 82.7(4) . .
N1A Cu1A Cl1A 95.7(3) . .
N3A Cu1A Cl1A 97.5(3) . .
N2A Cu1A Cl1A 172.3(3) . .
N1A Cu1A O1A 93.9(4) . .
N3A Cu1A O1A 94.3(4) . .
N2A Cu1A O1A 89.1(4) . .
Cl1A Cu1A O1A 98.5(2) . .
C15A O1A Cu1A 107.1(8) . .
C20A O2A C19A 105.8(10) . .
C18A O3A H3A 109.5 . .
C21A O4A H4A 109.5 . .
C1A N1A C5A 118.4(10) . .
C1A N1A Cu1A 128.0(8) . .
C5A N1A Cu1A 113.5(9) . .
C13A N2A C7A 113.0(10) . .
C13A N2A C6A 108.6(10) . .
C7A N2A C6A 112.2(10) . .
C13A N2A Cu1A 111.2(8) . .
C7A N2A Cu1A 108.3(8) . .
C6A N2A Cu1A 103.2(7) . .
C8A N3A C12A 120.2(12) . .
C8A N3A Cu1A 114.2(8) . .
C12A N3A Cu1A 125.0(10) . .
C15A N4A C17A 124.7(11) . .
C15A N4A C16A 126.6(11) . .
C17A N4A C16A 108.2(10) . .
C22A N5A C25A 122.9(11) . .
C22A N5A C20A 113.1(10) . .
C25A N5A C20A 122.1(10) . .
C22A N6A C23A 128.5(11) . .
C22A N6A H6AC 115.7 . .
C23A N6A H6AC 115.7 . .
N1A C1A C2A 122.8(11) . .
N1A C1A H1AA 118.6 . .
C2A C1A H1AA 118.6 . .
C3A C2A C1A 118.3(12) . .
C3A C2A H2AA 120.9 . .
C1A C2A H2AA 120.9 . .
C2A C3A C4A 120.5(12) . .
C2A C3A H3AA 119.7 . .
C4A C3A H3AA 119.7 . .
C3A C4A C5A 117.0(11) . .
C3A C4A H4AA 121.5 . .
C5A C4A H4AA 121.5 . .
N1A C5A C4A 123.0(12) . .
N1A C5A C6A 115.2(11) . .
C4A C5A C6A 121.7(11) . .
C5A C6A N2A 108.5(10) . .
C5A C6A H6AA 110.0 . .
N2A C6A H6AA 110.0 . .
C5A C6A H6AB 110.0 . .
N2A C6A H6AB 110.0 . .
H6AA C6A H6AB 108.4 . .
N2A C7A C8A 112.0(11) . .
N2A C7A H7AA 109.2 . .
C8A C7A H7AA 109.2 . .
N2A C7A H7AB 109.2 . .
C8A C7A H7AB 109.2 . .
H7AA C7A H7AB 107.9 . .
N3A C8A C9A 120.9(12) . .
N3A C8A C7A 117.9(11) . .
C9A C8A C7A 121.1(11) . .
C10A C9A C8A 118.3(14) . .
C10A C9A H9AA 120.9 . .
C8A C9A H9AA 120.9 . .
C11A C10A C9A 120.6(14) . .
C11A C10A H10A 119.7 . .
C9A C10A H10A 119.7 . .
C10A C11A C12A 116.8(13) . .
C10A C11A H11A 121.6 . .
C12A C11A H11A 121.6 . .
N3A C12A C11A 123.2(13) . .
N3A C12A H12A 118.4 . .
C11A C12A H12A 118.4 . .
N2A C13A C14A 115.4(11) . .
N2A C13A H13A 108.4 . .
C14A C13A H13A 108.4 . .
N2A C13A H13B 108.4 . .
C14A C13A H13B 108.4 . .
H13A C13A H13B 107.5 . .
C13A C14A C15A 111.3(10) . .
C13A C14A H14A 109.4 . .
C15A C14A H14A 109.4 . .
C13A C14A H14B 109.4 . .
C15A C14A H14B 109.4 . .
H14A C14A H14B 108.0 . .
O1A C15A N4A 121.7(11) . .
O1A C15A C14A 120.7(10) . .
N4A C15A C14A 117.5(11) . .
C20A C16A N4A 106.0(10) . .
C20A C16A C18A 99.8(10) . .
N4A C16A C18A 99.5(10) . .
C20A C16A H16A 116.3 . .
N4A C16A H16A 116.3 . .
C18A C16A H16A 116.3 . .
N4A C17A C19A 100.1(11) . .
N4A C17A H17A 111.7 . .
C19A C17A H17A 111.7 . .
N4A C17A H17B 111.7 . .
C19A C17A H17B 111.7 . .
H17A C17A H17B 109.5 . .
O3A C18A C19A 111.3(11) . .
O3A C18A C16A 115.9(11) . .
C19A C18A C16A 91.8(9) . .
O3A C18A H18A 112.1 . .
C19A C18A H18A 112.1 . .
C16A C18A H18A 112.1 . .
O2A C19A C18A 102.8(9) . .
O2A C19A C21A 109.4(10) . .
C18A C19A C21A 119.2(10) . .
O2A C19A C17A 108.1(11) . .
C18A C19A C17A 101.8(10) . .
C21A C19A C17A 114.6(11) . .
O2A C20A C16A 104.9(11) . .
O2A C20A N5A 110.3(9) . .
C16A C20A N5A 109.2(10) . .
O2A C20A H20A 110.7 . .
C16A C20A H20A 110.7 . .
N5A C20A H20A 110.7 . .
O4A C21A C19A 106.0(11) . .
O4A C21A H21A 110.5 . .
C19A C21A H21A 110.5 . .
O4A C21A H21B 110.5 . .
C19A C21A H21B 110.5 . .
H21A C21A H21B 108.7 . .
O5A C22A N6A 124.2(11) . .
O5A C22A N5A 122.5(12) . .
N6A C22A N5A 113.3(11) . .
O6A C23A N6A 120.3(13) . .
O6A C23A C24A 125.4(13) . .
N6A C23A C24A 114.2(12) . .
C25A C24A C23A 119.1(12) . .
C25A C24A C26A 122.8(12) . .
C23A C24A C26A 118.1(12) . .
C24A C25A N5A 121.8(12) . .
C24A C25A H25A 119.1 . .
N5A C25A H25A 119.1 . .
C24A C26A H26A 109.5 . .
C24A C26A H26B 109.5 . .
H26A C26A H26B 109.5 . .
C24A C26A H26C 109.5 . .
H26A C26A H26C 109.5 . .
H26B C26A H26C 109.5 . .
N3B Cu1B N1B 163.1(4) . .
N3B Cu1B N2B 82.9(4) . .
N1B Cu1B N2B 83.2(4) . .
N3B Cu1B Cl1B 96.7(3) . .
N1B Cu1B Cl1B 95.5(3) . .
N2B Cu1B Cl1B 170.3(3) . .
N3B Cu1B O1B 92.4(4) . .
N1B Cu1B O1B 97.6(4) . .
N2B Cu1B O1B 92.5(3) . .
Cl1B Cu1B O1B 97.2(2) . .
C15B O1B Cu1B 111.6(8) . .
C20B O2B C19B 105.8(8) . .
C18B O3B H3B 100.1 . .
C21B O4B H4B 109.5 . .
C1B N1B C5B 120.5(12) . .
C1B N1B Cu1B 127.9(9) . .
C5B N1B Cu1B 111.5(9) . .
C7B N2B C6B 112.4(9) . .
C7B N2B C13B 111.4(10) . .
C6B N2B C13B 108.4(10) . .
C7B N2B Cu1B 109.4(8) . .
C6B N2B Cu1B 104.9(7) . .
C13B N2B Cu1B 110.2(8) . .
C12B N3B C8B 120.0(11) . .
C12B N3B Cu1B 124.8(8) . .
C8B N3B Cu1B 114.9(8) . .
C15B N4B C17B 121.7(10) . .
C15B N4B C16B 128.1(10) . .
C17B N4B C16B 109.5(9) . .
C25B N5B C22B 120.3(10) . .
C25B N5B C20B 125.0(10) . .
C22B N5B C20B 114.7(9) . .
C22B N6B C23B 125.5(9) . .
C22B N6B H6BC 117.3 . .
C23B N6B H6BC 117.3 . .
N1B C1B C2B 121.9(12) . .
N1B C1B H1BA 119.0 . .
C2B C1B H1BA 119.0 . .
C1B C2B C3B 120.4(14) . .
C1B C2B H2BA 119.8 . .
C3B C2B H2BA 119.8 . .
C2B C3B C4B 117.6(13) . .
C2B C3B H3BA 121.2 . .
C4B C3B H3BA 121.2 . .
C5B C4B C3B 120.0(12) . .
C5B C4B H4BA 120.0 . .
C3B C4B H4BA 120.0 . .
N1B C5B C4B 119.5(12) . .
N1B C5B C6B 116.0(11) . .
C4B C5B C6B 124.2(11) . .
N2B C6B C5B 109.5(10) . .
N2B C6B H6BA 109.8 . .
C5B C6B H6BA 109.8 . .
N2B C6B H6BB 109.8 . .
C5B C6B H6BB 109.8 . .
H6BA C6B H6BB 108.2 . .
N2B C7B C8B 113.7(11) . .
N2B C7B H7BA 108.8 . .
C8B C7B H7BA 108.8 . .
N2B C7B H7BB 108.8 . .
C8B C7B H7BB 108.8 . .
H7BA C7B H7BB 107.7 . .
N3B C8B C9B 121.5(11) . .
N3B C8B C7B 114.5(11) . .
C9B C8B C7B 124.0(13) . .
C8B C9B C10B 117.8(13) . .
C8B C9B H9BA 121.1 . .
C10B C9B H9BA 121.1 . .
C11B C10B C9B 119.8(13) . .
C11B C10B H10B 120.1 . .
C9B C10B H10B 120.1 . .
C10B C11B C12B 120.8(13) . .
C10B C11B H11B 119.6 . .
C12B C11B H11B 119.6 . .
N3B C12B C11B 119.8(13) . .
N3B C12B H12B 120.1 . .
C11B C12B H12B 120.1 . .
N2B C13B C14B 114.3(10) . .
N2B C13B H13C 108.7 . .
C14B C13B H13C 108.7 . .
N2B C13B H13D 108.7 . .
C14B C13B H13D 108.7 . .
H13C C13B H13D 107.6 . .
C13B C14B C15B 113.7(10) . .
C13B C14B H14C 108.8 . .
C15B C14B H14C 108.8 . .
C13B C14B H14D 108.8 . .
C15B C14B H14D 108.8 . .
H14C C14B H14D 107.7 . .
O1B C15B N4B 121.1(10) . .
O1B C15B C14B 120.8(10) . .
N4B C15B C14B 118.1(10) . .
N4B C16B C18B 101.6(9) . .
N4B C16B C20B 103.1(9) . .
C18B C16B C20B 99.1(9) . .
N4B C16B H16B 116.8 . .
C18B C16B H16B 116.8 . .
C20B C16B H16B 116.8 . .
N4B C17B C19B 99.9(9) . .
N4B C17B H17C 111.8 . .
C19B C17B H17C 111.8 . .
N4B C17B H17D 111.8 . .
C19B C17B H17D 111.8 . .
H17C C17B H17D 109.5 . .
O3B C18B C16B 113.7(10) . .
O3B C18B C19B 109.8(10) . .
C16B C18B C19B 93.1(9) . .
O3B C18B H18B 112.9 . .
C16B C18B H18B 112.9 . .
C19B C18B H18B 112.9 . .
O2B C19B C18B 101.6(9) . .
O2B C19B C21B 110.1(9) . .
C18B C19B C21B 119.6(10) . .
O2B C19B C17B 107.5(9) . .
C18B C19B C17B 102.7(10) . .
C21B C19B C17B 114.2(10) . .
O2B C20B N5B 111.4(9) . .
O2B C20B C16B 103.5(8) . .
N5B C20B C16B 113.0(10) . .
O2B C20B H20B 109.6 . .
N5B C20B H20B 109.6 . .
C16B C20B H20B 109.6 . .
O4B C21B C19B 109.4(10) . .
O4B C21B H21C 109.8 . .
C19B C21B H21C 109.8 . .
O4B C21B H21D 109.8 . .
C19B C21B H21D 109.8 . .
H21C C21B H21D 108.2 . .
O5B C22B N6B 122.6(10) . .
O5B C22B N5B 121.2(10) . .
N6B C22B N5B 116.2(10) . .
O6B C23B N6B 118.7(10) . .
O6B C23B C24B 125.7(11) . .
N6B C23B C24B 115.5(10) . .
C25B C24B C26B 126.1(12) . .
C25B C24B C23B 116.0(11) . .
C26B C24B C23B 117.9(11) . .
C24B C25B N5B 125.8(11) . .
C24B C25B H25B 117.1 . .
N5B C25B H25B 117.1 . .
C24B C26B H26D 109.5 . .
C24B C26B H26E 109.5 . .
H26D C26B H26E 109.5 . .
C24B C26B H26F 109.5 . .
H26D C26B H26F 109.5 . .
H26E C26B H26F 109.5 . .
O11 Cl1 O11 111.1(8) . 2_656
O11 Cl1 O12 109.5(4) . 2_656
O11 Cl1 O12 108.9(5) 2_656 2_656
O11 Cl1 O12 108.9(4) . .
O11 Cl1 O12 109.5(4) 2_656 .
O12 Cl1 O12 108.9(7) 2_656 .
O21 Cl2 O21 111.1(9) 2_655 .
O21 Cl2 O22 109.2(4) 2_655 .
O21 Cl2 O22 109.5(5) . .
O21 Cl2 O22 109.5(5) 2_655 2_655
O21 Cl2 O22 109.2(4) . 2_655
O22 Cl2 O22 108.4(8) . 2_655
O31 Cl3 O33 112.2(7) . .
O31 Cl3 O32 109.5(6) . .
O33 Cl3 O32 109.7(6) . .
O31 Cl3 O34 109.1(6) . .
O33 Cl3 O34 108.3(7) . .
O32 Cl3 O34 107.9(7) . .
H1W O1W H2W 109.3 . .
C1S O1S H1S 100.2 . .
O1S C1S H1S1 109.4 . .
O1S C1S H1S2 108.9 . .
H1S1 C1S H1S2 109.5 . .
O1S C1S H1S3 110.0 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O2S C2S H2S1 109.3 . .
O2S C2S H2S2 111.1 . .
H2S1 C2S H2S2 109.5 . .
O2S C2S H2S3 108.1 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
C2S O2S H2S 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A N1A 1.992(10) .
Cu1A N3A 2.033(11) .
Cu1A N2A 2.064(11) .
Cu1A Cl1A 2.260(3) .
Cu1A O1A 2.369(9) .
O1A C15A 1.245(15) .
O2A C20A 1.445(14) .
O2A C19A 1.466(16) .
O3A C18A 1.383(16) .
O3A H3A 0.8400 .
O4A C21A 1.430(17) .
O4A H4A 0.8400 .
O5A C22A 1.233(16) .
O6A C23A 1.226(17) .
N1A C1A 1.323(18) .
N1A C5A 1.357(16) .
N2A C13A 1.478(17) .
N2A C7A 1.490(18) .
N2A C6A 1.527(16) .
N3A C8A 1.309(16) .
N3A C12A 1.326(17) .
N4A C15A 1.299(16) .
N4A C17A 1.483(18) .
N4A C16A 1.514(16) .
N5A C22A 1.383(16) .
N5A C25A 1.393(17) .
N5A C20A 1.521(16) .
N6A C22A 1.376(17) .
N6A C23A 1.392(18) .
N6A H6AC 0.8800 .
C1A C2A 1.420(17) .
C1A H1AA 0.9500 .
C2A C3A 1.376(18) .
C2A H2AA 0.9500 .
C3A C4A 1.39(2) .
C3A H3AA 0.9500 .
C4A C5A 1.415(17) .
C4A H4AA 0.9500 .
C5A C6A 1.507(19) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C7A C8A 1.516(18) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C8A C9A 1.43(2) .
C9A C10A 1.38(2) .
C9A H9AA 0.9500 .
C10A C11A 1.38(2) .
C10A H10A 0.9500 .
C11A C12A 1.41(2) .
C11A H11A 0.9500 .
C12A H12A 0.9500 .
C13A C14A 1.497(18) .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C14A C15A 1.559(17) .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C16A C20A 1.51(2) .
C16A C18A 1.582(17) .
C16A H16A 1.0000 .
C17A C19A 1.567(19) .
C17A H17A 0.9900 .
C17A H17B 0.9900 .
C18A C19A 1.530(16) .
C18A H18A 1.0000 .
C19A C21A 1.553(19) .
C20A H20A 1.0000 .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C23A C24A 1.454(19) .
C24A C25A 1.354(18) .
C24A C26A 1.53(2) .
C25A H25A 0.9500 .
C26A H26A 0.9800 .
C26A H26B 0.9800 .
C26A H26C 0.9800 .
Cu1B N3B 2.005(11) .
Cu1B N1B 2.025(11) .
Cu1B N2B 2.057(11) .
Cu1B Cl1B 2.245(3) .
Cu1B O1B 2.286(9) .
O1B C15B 1.255(15) .
O2B C20B 1.448(13) .
O2B C19B 1.467(13) .
O3B C18B 1.423(15) .
O3B H3B 0.8400 .
O4B C21B 1.419(15) .
O4B H4B 0.8400 .
O5B C22B 1.237(14) .
O6B C23B 1.225(14) .
N1B C1B 1.34(2) .
N1B C5B 1.370(16) .
N2B C7B 1.471(17) .
N2B C6B 1.482(16) .
N2B C13B 1.514(15) .
N3B C12B 1.359(15) .
N3B C8B 1.387(17) .
N4B C15B 1.346(16) .
N4B C17B 1.453(16) .
N4B C16B 1.482(14) .
N5B C25B 1.375(16) .
N5B C22B 1.396(15) .
N5B C20B 1.475(15) .
N6B C22B 1.345(15) .
N6B C23B 1.446(15) .
N6B H6BC 0.8800 .
C1B C2B 1.38(2) .
C1B H1BA 0.9500 .
C2B C3B 1.393(19) .
C2B H2BA 0.9500 .
C3B C4B 1.42(2) .
C3B H3BA 0.9500 .
C4B C5B 1.405(18) .
C4B H4BA 0.9500 .
C5B C6B 1.507(19) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7B C8B 1.513(17) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C8B C9B 1.398(19) .
C9B C10B 1.42(2) .
C9B H9BA 0.9500 .
C10B C11B 1.37(2) .
C10B H10B 0.9500 .
C11B C12B 1.407(19) .
C11B H11B 0.9500 .
C12B H12B 0.9500 .
C13B C14B 1.535(16) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14B C15B 1.556(16) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C16B C18B 1.524(17) .
C16B C20B 1.578(16) .
C16B H16B 1.0000 .
C17B C19B 1.558(16) .
C17B H17C 0.9900 .
C17B H17D 0.9900 .
C18B C19B 1.534(18) .
C18B H18B 1.0000 .
C19B C21B 1.536(16) .
C20B H20B 1.0000 .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C23B C24B 1.457(17) .
C24B C25B 1.352(18) .
C24B C26B 1.438(19) .
C25B H25B 0.9500 .
C26B H26D 0.9800 .
C26B H26E 0.9800 .
C26B H26F 0.9800 .
Cl1 O11 1.414(7) .
Cl1 O11 1.414(7) 2_656
Cl1 O12 1.435(7) 2_656
Cl1 O12 1.435(7) .
Cl2 O21 1.412(7) 2_655
Cl2 O21 1.412(7) .
Cl2 O22 1.437(7) .
Cl2 O22 1.437(7) 2_655
Cl3 O31 1.408(8) .
Cl3 O33 1.421(8) .
Cl3 O32 1.436(8) .
Cl3 O34 1.439(9) .
O1W H1W 0.8399 .
O1W H2W 0.8402 .
O1S C1S 1.42(2) .
O1S H1S 0.8401 .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C2S O2S 1.41(3) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O2S H2S 0.8401 .
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
N1A Cu1A O1A C15A 131.7(8)
N3A Cu1A O1A C15A -33.7(8)
N2A Cu1A O1A C15A 49.0(8)
Cl1A Cu1A O1A C15A -131.9(7)
N3A Cu1A N1A C1A -170.6(11)
N2A Cu1A N1A C1A 159.1(11)
Cl1A Cu1A N1A C1A -28.6(11)
O1A Cu1A N1A C1A 70.4(11)
N3A Cu1A N1A C5A 12.3(19)
N2A Cu1A N1A C5A -18.1(8)
Cl1A Cu1A N1A C5A 154.3(8)
O1A Cu1A N1A C5A -106.7(8)
N1A Cu1A N2A C13A -83.2(8)
N3A Cu1A N2A C13A 105.2(8)
O1A Cu1A N2A C13A 10.8(8)
N1A Cu1A N2A C7A 152.0(9)
N3A Cu1A N2A C7A -19.5(8)
O1A Cu1A N2A C7A -114.0(9)
N1A Cu1A N2A C6A 33.0(8)
N3A Cu1A N2A C6A -138.6(8)
O1A Cu1A N2A C6A 127.0(7)
N1A Cu1A N3A C8A -15.4(19)
N2A Cu1A N3A C8A 14.9(8)
Cl1A Cu1A N3A C8A -157.3(8)
O1A Cu1A N3A C8A 103.5(8)
N1A Cu1A N3A C12A 155.4(13)
N2A Cu1A N3A C12A -174.3(11)
Cl1A Cu1A N3A C12A 13.5(10)
O1A Cu1A N3A C12A -85.7(10)
C5A N1A C1A C2A 0.0(17)
Cu1A N1A C1A C2A -177.0(8)
N1A C1A C2A C3A -1.5(17)
C1A C2A C3A C4A 2.0(17)
C2A C3A C4A C5A -1.0(18)
C1A N1A C5A C4A 1.1(17)
Cu1A N1A C5A C4A 178.6(9)
C1A N1A C5A C6A 179.4(11)
Cu1A N1A C5A C6A -3.2(13)
C3A C4A C5A N1A -0.6(18)
C3A C4A C5A C6A -178.7(11)
N1A C5A C6A N2A 31.9(14)
C4A C5A C6A N2A -149.8(11)
C13A N2A C6A C5A 75.7(12)
C7A N2A C6A C5A -158.7(10)
Cu1A N2A C6A C5A -42.3(10)
C13A N2A C7A C8A -102.2(13)
C6A N2A C7A C8A 134.6(11)
Cu1A N2A C7A C8A 21.4(13)
C12A N3A C8A C9A -1.8(18)
Cu1A N3A C8A C9A 169.5(10)
C12A N3A C8A C7A -177.6(12)
Cu1A N3A C8A C7A -6.3(14)
N2A C7A C8A N3A -10.8(17)
N2A C7A C8A C9A 173.4(12)
N3A C8A C9A C10A 2(2)
C7A C8A C9A C10A 177.2(13)
C8A C9A C10A C11A 0(2)
C9A C10A C11A C12A -1(2)
C8A N3A C12A C11A 0.8(19)
Cu1A N3A C12A C11A -169.5(10)
C10A C11A C12A N3A 0(2)
C7A N2A C13A C14A 55.1(15)
C6A N2A C13A C14A -179.8(10)
Cu1A N2A C13A C14A -66.9(12)
N2A C13A C14A C15A 68.9(14)
Cu1A O1A C15A N4A 119.7(11)
Cu1A O1A C15A C14A -63.4(11)
C17A N4A C15A O1A -9(2)
C16A N4A C15A O1A -179.3(11)
C17A N4A C15A C14A 174.1(12)
C16A N4A C15A C14A 3.7(18)
C13A C14A C15A O1A 11.8(16)
C13A C14A C15A N4A -171.2(12)
C15A N4A C16A C20A 102.4(14)
C17A N4A C16A C20A -69.3(13)
C15A N4A C16A C18A -154.5(12)
C17A N4A C16A C18A 33.8(13)
C15A N4A C17A C19A -169.5(12)
C16A N4A C17A C19A 2.4(14)
C20A C16A C18A O3A 168.1(11)
N4A C16A C18A O3A 59.9(13)
C20A C16A C18A C19A 53.3(10)
N4A C16A C18A C19A -54.9(10)
C20A O2A C19A C18A 35.0(12)
C20A O2A C19A C21A 162.6(9)
C20A O2A C19A C17A -72.1(11)
O3A C18A C19A O2A -172.5(10)
C16A C18A C19A O2A -53.8(11)
O3A C18A C19A C21A 66.5(15)
C16A C18A C19A C21A -174.8(11)
O3A C18A C19A C17A -60.6(13)
C16A C18A C19A C17A 58.1(11)
N4A C17A C19A O2A 68.2(12)
N4A C17A C19A C18A -39.6(13)
N4A C17A C19A C21A -169.7(10)
C19A O2A C20A C16A 1.6(12)
C19A O2A C20A N5A -115.9(11)
N4A C16A C20A O2A 67.0(11)
C18A C16A C20A O2A -35.9(11)
N4A C16A C20A N5A -174.7(9)
C18A C16A C20A N5A 82.4(11)
C22A N5A C20A O2A -174.7(11)
C25A N5A C20A O2A 20.6(16)
C22A N5A C20A C16A 70.5(13)
C25A N5A C20A C16A -94.3(12)
O2A C19A C21A O4A -60.6(12)
C18A C19A C21A O4A 57.1(15)
C17A C19A C21A O4A 177.9(11)
C23A N6A C22A O5A 179.8(13)
C23A N6A C22A N5A -1(2)
C25A N5A C22A O5A -179.4(12)
C20A N5A C22A O5A 16.0(18)
C25A N5A C22A N6A 1.8(18)
C20A N5A C22A N6A -162.8(11)
C22A N6A C23A O6A 177.6(14)
C22A N6A C23A C24A -1(2)
O6A C23A C24A C25A -175.1(14)
N6A C23A C24A C25A 3.5(18)
O6A C23A C24A C26A 3(2)
N6A C23A C24A C26A -178.5(12)
C23A C24A C25A N5A -3.3(19)
C26A C24A C25A N5A 178.8(12)
C22A N5A C25A C24A 0.5(19)
C20A N5A C25A C24A 163.8(12)
N3B Cu1B O1B C15B 37.4(8)
N1B Cu1B O1B C15B -129.0(8)
N2B Cu1B O1B C15B -45.6(8)
Cl1B Cu1B O1B C15B 134.5(8)
N3B Cu1B N1B C1B 164.2(12)
N2B Cu1B N1B C1B -161.2(11)
Cl1B Cu1B N1B C1B 28.4(10)
O1B Cu1B N1B C1B -69.6(10)
N3B Cu1B N1B C5B -20.5(18)
N2B Cu1B N1B C5B 14.1(8)
Cl1B Cu1B N1B C5B -156.3(8)
O1B Cu1B N1B C5B 105.7(8)
N3B Cu1B N2B C7B 19.3(8)
N1B Cu1B N2B C7B -151.1(8)
O1B Cu1B N2B C7B 111.5(8)
N3B Cu1B N2B C6B 140.0(8)
N1B Cu1B N2B C6B -30.4(8)
O1B Cu1B N2B C6B -127.8(7)
N3B Cu1B N2B C13B -103.4(8)
N1B Cu1B N2B C13B 86.1(8)
O1B Cu1B N2B C13B -11.3(8)
N1B Cu1B N3B C12B -154.5(12)
N2B Cu1B N3B C12B 170.9(10)
Cl1B Cu1B N3B C12B -18.8(10)
O1B Cu1B N3B C12B 78.7(10)
N1B Cu1B N3B C8B 19.5(19)
N2B Cu1B N3B C8B -15.1(8)
Cl1B Cu1B N3B C8B 155.2(8)
O1B Cu1B N3B C8B -107.3(8)
C5B N1B C1B C2B 3.3(18)
Cu1B N1B C1B C2B 178.2(10)
N1B C1B C2B C3B -1(2)
C1B C2B C3B C4B -2(2)
C2B C3B C4B C5B 2(2)
C1B N1B C5B C4B -3.3(18)
Cu1B N1B C5B C4B -179.0(10)
C1B N1B C5B C6B -178.0(11)
Cu1B N1B C5B C6B 6.3(13)
C3B C4B C5B N1B 1(2)
C3B C4B C5B C6B 175.1(12)
C7B N2B C6B C5B 159.5(10)
C13B N2B C6B C5B -76.9(13)
Cu1B N2B C6B C5B 40.7(11)
N1B C5B C6B N2B -32.8(15)
C4B C5B C6B N2B 152.8(12)
C6B N2B C7B C8B -136.8(10)
C13B N2B C7B C8B 101.3(12)
Cu1B N2B C7B C8B -20.7(12)
C12B N3B C8B C9B 2.1(18)
Cu1B N3B C8B C9B -172.2(10)
C12B N3B C8B C7B -178.5(10)
Cu1B N3B C8B C7B 7.2(13)
N2B C7B C8B N3B 9.6(15)
N2B C7B C8B C9B -171.0(11)
N3B C8B C9B C10B 1.1(19)
C7B C8B C9B C10B -178.3(12)
C8B C9B C10B C11B -5(2)
C9B C10B C11B C12B 5(2)
C8B N3B C12B C11B -1.9(17)
Cu1B N3B C12B C11B 171.9(9)
C10B C11B C12B N3B -1.7(19)
C7B N2B C13B C14B -58.0(15)
C6B N2B C13B C14B 177.9(11)
Cu1B N2B C13B C14B 63.6(13)
N2B C13B C14B C15B -69.0(15)
Cu1B O1B C15B N4B -124.0(11)
Cu1B O1B C15B C14B 55.2(13)
C17B N4B C15B O1B 0.8(19)
C16B N4B C15B O1B -169.0(12)
C17B N4B C15B C14B -178.4(11)
C16B N4B C15B C14B 11.7(19)
C13B C14B C15B O1B -3.3(17)
C13B C14B C15B N4B 175.9(11)
C15B N4B C16B C18B -156.4(12)
C17B N4B C16B C18B 32.7(12)
C15B N4B C16B C20B 101.3(13)
C17B N4B C16B C20B -69.6(11)
C15B N4B C17B C19B -169.5(11)
C16B N4B C17B C19B 2.1(11)
N4B C16B C18B O3B 61.7(12)
C20B C16B C18B O3B 167.2(10)
N4B C16B C18B C19B -51.6(10)
C20B C16B C18B C19B 53.9(9)
C20B O2B C19B C18B 37.2(11)
C20B O2B C19B C21B 164.9(10)
C20B O2B C19B C17B -70.2(11)
O3B C18B C19B O2B -173.6(9)
C16B C18B C19B O2B -57.1(10)
O3B C18B C19B C21B 65.1(14)
C16B C18B C19B C21B -178.3(10)
O3B C18B C19B C17B -62.5(11)
C16B C18B C19B C17B 54.0(10)
N4B C17B C19B O2B 70.5(11)
N4B C17B C19B C18B -36.1(10)
N4B C17B C19B C21B -167.1(10)
C19B O2B C20B N5B -123.3(10)
C19B O2B C20B C16B -1.5(11)
C25B N5B C20B O2B 9.5(16)
C22B N5B C20B O2B -172.4(10)
C25B N5B C20B C16B -106.4(13)
C22B N5B C20B C16B 71.6(13)
N4B C16B C20B O2B 69.6(11)
C18B C16B C20B O2B -34.6(11)
N4B C16B C20B N5B -169.8(9)
C18B C16B C20B N5B 86.0(10)
O2B C19B C21B O4B -66.8(13)
C18B C19B C21B O4B 50.2(14)
C17B C19B C21B O4B 172.3(10)
C23B N6B C22B O5B -178.1(12)
C23B N6B C22B N5B 4.0(19)
C25B N5B C22B O5B -176.7(12)
C20B N5B C22B O5B 5.2(18)
C25B N5B C22B N6B 1.2(18)
C20B N5B C22B N6B -176.9(11)
C22B N6B C23B O6B 171.6(13)
C22B N6B C23B C24B -9.4(18)
O6B C23B C24B C25B -171.9(13)
N6B C23B C24B C25B 9.2(18)
O6B C23B C24B C26B 5(2)
N6B C23B C24B C26B -173.5(12)
C26B C24B C25B N5B 178.0(14)
C23B C24B C25B N5B -5(2)
C22B N5B C25B C24B -1(2)
C20B N5B C25B C24B 177.4(13)
