#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023211.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_7023211
loop_
_publ_author_name
'Yang, Ting-Hai'
'Silva, Ana Rosa'
'Shi, Fa-Nian'
_publ_section_title
;
 Six new 3d-4f heterometallic coordination polymers constructed from
 pyrazole-bridged Cu(II)Ln(III) dinuclear units.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13997
_journal_page_last               14005
_journal_paper_doi               10.1039/c3dt51015h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H12 Cu N6 O16 Y2, 2(H2 O)'
_chemical_formula_sum            'C15 H16 Cu N6 O18 Y2'
_chemical_formula_weight         809.70
_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                82.665(3)
_cell_angle_beta                 77.383(2)
_cell_angle_gamma                84.547(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1476(4)
_cell_length_b                   11.2218(6)
_cell_length_c                   15.4597(8)
_cell_measurement_reflns_used    6581
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.72
_cell_volume                     1197.27(11)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18639
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    5.791
_exptl_absorpt_correction_T_max  0.6544
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0323
_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)+(0.0558P)²+0.2919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                3979
_reflns_number_total             4609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51015h.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023211
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
Y2 Y 0.51592(4) 0.66326(3) 0.35091(2) 0.00797(10) Uani 1 1 d .
Y1 Y 0.48124(4) 0.77147(3) 0.75631(2) 0.00829(10) Uani 1 1 d .
Cu1 Cu 0.19494(6) 0.81213(4) 1.04293(3) 0.01042(12) Uani 1 1 d .
C1 C 0.3836(5) 0.4919(3) 0.8041(2) 0.0104(7) Uani 1 1 d .
C2 C 0.3141(5) 0.5340(3) 0.8928(2) 0.0102(7) Uani 1 1 d .
C3 C 0.2462(5) 0.4745(3) 0.9768(2) 0.0106(7) Uani 1 1 d .
H3 H 0.2308 0.3910 0.9931 0.013 Uiso 1 1 calc R
C4 C 0.2059(5) 0.5685(3) 1.0314(2) 0.0097(7) Uani 1 1 d .
C5 C 0.1260(5) 0.5819(3) 1.1261(2) 0.0092(7) Uani 1 1 d .
C6 C 0.5665(4) 1.0532(3) 0.7401(2) 0.0100(7) Uani 1 1 d .
C7 C 0.4555(5) 1.0355(3) 0.8333(2) 0.0092(7) Uani 1 1 d .
C8 C 0.3723(5) 1.1162(3) 0.8954(2) 0.0113(7) Uani 1 1 d .
H8 H 0.3761 1.2013 0.8894 0.014 Uiso 1 1 calc R
C9 C 0.2833(5) 1.0408(3) 0.9677(2) 0.0097(7) Uani 1 1 d .
C10 C 0.1578(5) 1.0534(3) 1.0569(2) 0.0095(7) Uani 1 1 d .
C11 C 0.5683(5) 0.7651(3) 0.5411(2) 0.0093(7) Uani 1 1 d .
C12 C 0.7604(5) 0.7209(3) 0.5587(2) 0.0102(7) Uani 1 1 d .
C13 C 0.9293(5) 0.6784(3) 0.5035(2) 0.0104(7) Uani 1 1 d .
H13 H 0.9570 0.6812 0.4403 0.013 Uiso 1 1 calc R
C14 C 1.0456(5) 0.6316(3) 0.5610(2) 0.0103(7) Uani 1 1 d .
C15 C 1.2287(5) 0.5543(3) 0.5454(2) 0.0098(7) Uani 1 1 d .
N1 N 0.3169(4) 0.6539(3) 0.89542(18) 0.0110(6) Uani 1 1 d .
N2 N 0.2515(4) 0.6731(3) 0.98058(18) 0.0112(6) Uani 1 1 d .
N3 N 0.4201(4) 0.9209(3) 0.86610(18) 0.0092(6) Uani 1 1 d .
N4 N 0.3148(4) 0.9258(3) 0.94913(18) 0.0109(6) Uani 1 1 d .
N5 N 0.7748(4) 0.7052(3) 0.64491(19) 0.0121(6) Uani 1 1 d .
N6 N 0.9491(4) 0.6497(3) 0.64448(19) 0.0126(6) Uani 1 1 d .
H6N H 0.9955 0.6275 0.6928 0.015 Uiso 1 1 calc R
O1 O 0.4565(3) 0.5685(2) 0.74054(15) 0.0132(5) Uani 1 1 d .
O2 O 0.3690(3) 0.3836(2) 0.79358(15) 0.0126(5) Uani 1 1 d .
O3 O 0.0873(3) 0.4939(2) 1.18301(16) 0.0151(5) Uani 1 1 d .
O4 O 0.1035(3) 0.6923(2) 1.14554(15) 0.0127(5) Uani 1 1 d .
O5 O 0.6109(3) 0.9584(2) 0.70079(16) 0.0146(5) Uani 1 1 d .
O6 O 0.6132(3) 1.1561(2) 0.70448(15) 0.0109(5) Uani 1 1 d .
O7 O 0.0986(3) 1.1553(2) 1.08030(16) 0.0128(5) Uani 1 1 d .
O8 O 0.1099(3) 0.9549(2) 1.10504(15) 0.0126(5) Uani 1 1 d .
O9 O 0.4416(3) 0.7942(2) 0.60739(15) 0.0118(5) Uani 1 1 d .
O10 O 0.5404(3) 0.7693(2) 0.46346(16) 0.0132(5) Uani 1 1 d .
O11 O 1.3275(3) 0.5609(2) 0.46818(15) 0.0130(5) Uani 1 1 d .
O12 O 1.2616(3) 0.4836(2) 0.61162(15) 0.0118(5) Uani 1 1 d .
O13 O 0.1626(3) 0.8410(2) 0.75895(16) 0.0177(6) Uani 1 1 d .
H13A H 0.1504 0.8925 0.7142 0.021 Uiso 1 1 d R
H13B H 0.0921 0.8374 0.8121 0.021 Uiso 1 1 d R
O14 O 0.7235(3) 0.7172(2) 0.83320(16) 0.0146(5) Uani 1 1 d .
H14A H 0.7778 0.6450 0.8339 0.017 Uiso 1 1 d R
H14B H 0.7460 0.7750 0.8606 0.017 Uiso 1 1 d R
O15 O 0.2266(3) 0.6318(2) 0.30726(16) 0.0145(5) Uani 1 1 d .
H15A H 0.2109 0.6765 0.2599 0.017 Uiso 1 1 d R
H15B H 0.1939 0.5587 0.3241 0.017 Uiso 1 1 d R
O16 O 0.7972(3) 0.7658(2) 0.29319(15) 0.0146(5) Uani 1 1 d .
H16A H 0.8234 0.8255 0.3179 0.018 Uiso 1 1 d R
H16B H 0.8563 0.7427 0.2425 0.018 Uiso 1 1 d R
O17 O 0.2401(4) 0.9776(3) 0.48470(19) 0.0305(7) Uani 1 1 d .
H17A H 0.2769 1.0156 0.4326 0.037 Uiso 1 1 d R
H17B H 0.2852 0.9089 0.5058 0.037 Uiso 1 1 d R
O18 O 0.9315(4) 0.9551(2) 0.35520(17) 0.0211(6) Uani 1 1 d .
H18A H 0.8672 0.9632 0.4085 0.025 Uiso 1 1 d R
H18B H 1.0536 0.9410 0.3382 0.025 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O11 Y2 O10 79.27(9) 1_455 .
O11 Y2 O12 80.76(8) 1_455 2_766
O10 Y2 O12 91.92(8) . 2_766
O11 Y2 O6 116.56(8) 1_455 2_676
O10 Y2 O6 83.08(8) . 2_676
O12 Y2 O6 160.41(9) 2_766 2_676
O11 Y2 O2 130.32(9) 1_455 2_666
O10 Y2 O2 148.99(9) . 2_666
O12 Y2 O2 85.33(8) 2_766 2_666
O6 Y2 O2 89.26(8) 2_676 2_666
O11 Y2 O16 148.76(8) 1_455 .
O10 Y2 O16 76.36(8) . .
O12 Y2 O16 80.82(8) 2_766 .
O6 Y2 O16 79.59(8) 2_676 .
O2 Y2 O16 72.71(8) 2_666 .
O11 Y2 O15 72.32(8) 1_455 .
O10 Y2 O15 126.07(8) . .
O12 Y2 O15 126.06(9) 2_766 .
O6 Y2 O15 70.83(8) 2_676 .
O2 Y2 O15 78.46(8) 2_666 .
O16 Y2 O15 138.58(8) . .
O14 Y1 O13 148.49(9) . .
O14 Y1 O1 90.39(8) . .
O13 Y1 O1 98.65(9) . .
O14 Y1 O5 91.08(9) . .
O13 Y1 O5 95.56(9) . .
O1 Y1 O5 150.11(8) . .
O14 Y1 O9 138.25(8) . .
O13 Y1 O9 73.20(8) . .
O1 Y1 O9 81.14(8) . .
O5 Y1 O9 78.00(8) . .
O14 Y1 N3 77.95(9) . .
O13 Y1 N3 76.91(9) . .
O1 Y1 N3 143.45(9) . .
O5 Y1 N3 65.62(9) . .
O9 Y1 N3 129.68(9) . .
O14 Y1 N1 76.70(9) . .
O13 Y1 N1 79.51(9) . .
O1 Y1 N1 66.22(9) . .
O5 Y1 N1 142.74(9) . .
O9 Y1 N1 133.28(9) . .
N3 Y1 N1 77.37(9) . .
O14 Y1 N5 72.89(9) . .
O13 Y1 N5 138.61(9) . .
O1 Y1 N5 72.53(9) . .
O5 Y1 N5 79.41(9) . .
O9 Y1 N5 65.55(8) . .
N3 Y1 N5 133.51(9) . .
N1 Y1 N5 127.76(9) . .
N2 Cu1 N4 97.89(12) . .
N2 Cu1 O8 174.11(11) . .
N4 Cu1 O8 83.55(11) . .
N2 Cu1 O4 82.74(11) . .
N4 Cu1 O4 172.36(11) . .
O8 Cu1 O4 96.60(10) . .
O2 C1 O1 122.7(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 117.4(3) . .
N1 C2 C3 111.8(3) . .
N1 C2 C1 115.5(3) . .
C3 C2 C1 132.7(3) . .
C2 C3 C4 102.8(3) . .
C2 C3 H3 128.6 . .
C4 C3 H3 128.6 . .
N2 C4 C3 108.8(3) . .
N2 C4 C5 114.1(3) . .
C3 C4 C5 137.1(3) . .
O3 C5 O4 122.9(3) . .
O3 C5 C4 122.4(3) . .
O4 C5 C4 114.7(3) . .
O6 C6 O5 123.5(3) . .
O6 C6 C7 120.9(3) . .
O5 C6 C7 115.6(3) . .
N3 C7 C8 111.6(3) . .
N3 C7 C6 115.9(3) . .
C8 C7 C6 132.5(3) . .
C9 C8 C7 102.6(3) . .
C9 C8 H8 128.7 . .
C7 C8 H8 128.7 . .
N4 C9 C8 109.7(3) . .
N4 C9 C10 112.8(3) . .
C8 C9 C10 137.5(3) . .
O7 C10 O8 123.3(3) . .
O7 C10 C9 120.5(3) . .
O8 C10 C9 116.1(3) . .
O10 C11 O9 124.3(3) . .
O10 C11 C12 119.0(3) . .
O9 C11 C12 116.6(3) . .
N5 C12 C13 111.3(3) . .
N5 C12 C11 116.1(3) . .
C13 C12 C11 132.2(3) . .
C14 C13 C12 104.5(3) . .
C14 C13 H13 127.8 . .
C12 C13 H13 127.8 . .
N6 C14 C13 107.4(3) . .
N6 C14 C15 121.3(3) . .
C13 C14 C15 130.4(3) . .
O11 C15 O12 126.7(3) . .
O11 C15 C14 117.2(3) . .
O12 C15 C14 116.0(3) . .
N2 N1 C2 106.2(3) . .
N2 N1 Y1 136.4(2) . .
C2 N1 Y1 116.5(2) . .
N1 N2 C4 110.4(3) . .
N1 N2 Cu1 134.8(2) . .
C4 N2 Cu1 114.6(2) . .
N4 N3 C7 106.1(3) . .
N4 N3 Y1 135.1(2) . .
C7 N3 Y1 116.4(2) . .
N3 N4 C9 110.0(3) . .
N3 N4 Cu1 135.9(2) . .
C9 N4 Cu1 114.0(2) . .
N6 N5 C12 104.7(3) . .
N6 N5 Y1 138.8(2) . .
C12 N5 Y1 116.3(2) . .
N5 N6 C14 112.0(3) . .
N5 N6 H6N 124.0 . .
C14 N6 H6N 124.0 . .
C1 O1 Y1 123.9(2) . .
C1 O2 Y2 114.4(2) . 2_666
C5 O4 Cu1 113.8(2) . .
C6 O5 Y1 124.0(2) . .
C6 O6 Y2 141.4(2) . 2_676
C10 O8 Cu1 113.3(2) . .
C11 O9 Y1 125.2(2) . .
C11 O10 Y2 146.6(2) . .
C15 O11 Y2 151.1(2) . 1_655
C15 O12 Y2 140.5(2) . 2_766
Y1 O13 H13A 112.6 . .
Y1 O13 H13B 113.1 . .
H13A O13 H13B 127.6 . .
Y1 O14 H14A 120.3 . .
Y1 O14 H14B 112.2 . .
H14A O14 H14B 127.4 . .
Y2 O15 H15A 112.9 . .
Y2 O15 H15B 111.1 . .
H15A O15 H15B 127.8 . .
Y2 O16 H16A 121.5 . .
Y2 O16 H16B 111.1 . .
H16A O16 H16B 126.8 . .
H17A O17 H17B 127.9 . .
H18A O18 H18B 127.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y2 O11 2.262(2) 1_455
Y2 O10 2.275(2) .
Y2 O12 2.289(2) 2_766
Y2 O6 2.289(2) 2_676
Y2 O2 2.315(2) 2_666
Y2 O16 2.357(2) .
Y2 O15 2.381(2) .
Y1 O14 2.301(2) .
Y1 O13 2.330(2) .
Y1 O1 2.348(2) .
Y1 O5 2.358(2) .
Y1 O9 2.360(2) .
Y1 N3 2.480(3) .
Y1 N1 2.493(3) .
Y1 N5 2.524(3) .
Cu1 N2 1.903(3) .
Cu1 N4 1.912(3) .
Cu1 O8 1.953(2) .
Cu1 O4 1.980(2) .
C1 O2 1.263(4) .
C1 O1 1.274(4) .
C1 C2 1.475(5) .
C2 N1 1.353(4) .
C2 C3 1.389(5) .
C3 C4 1.404(5) .
C3 H3 0.9500 .
C4 N2 1.352(4) .
C4 C5 1.472(5) .
C5 O3 1.245(4) .
C5 O4 1.299(4) .
C6 O6 1.256(4) .
C6 O5 1.273(4) .
C6 C7 1.483(5) .
C7 N3 1.346(4) .
C7 C8 1.402(5) .
C8 C9 1.386(5) .
C8 H8 0.9500 .
C9 N4 1.346(4) .
C9 C10 1.487(5) .
C10 O7 1.251(4) .
C10 O8 1.281(4) .
C11 O10 1.253(4) .
C11 O9 1.265(4) .
C11 C12 1.485(5) .
C12 N5 1.347(4) .
C12 C13 1.399(5) .
C13 C14 1.370(5) .
C13 H13 0.9500 .
C14 N6 1.355(4) .
C14 C15 1.491(5) .
C15 O11 1.245(4) .
C15 O12 1.263(4) .
N1 N2 1.335(4) .
N3 N4 1.343(4) .
N5 N6 1.338(4) .
N6 H6N 0.8800 .
O2 Y2 2.315(2) 2_666
O6 Y2 2.289(2) 2_676
O11 Y2 2.262(2) 1_655
O12 Y2 2.289(2) 2_766
O13 H13A 0.8574 .
O13 H13B 0.8639 .
O14 H14A 0.8639 .
O14 H14B 0.8642 .
O15 H15A 0.8552 .
O15 H15B 0.8661 .
O16 H16A 0.8666 .
O16 H16B 0.8640 .
O17 H17A 0.8605 .
O17 H17B 0.8591 .
O18 H18A 0.8630 .
O18 H18B 0.8604 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17B O9 0.86 2.31 3.089(4) 150.3 .
O17 H17B O10 0.86 2.33 3.018(4) 137.9 .
O16 H16A O18 0.87 1.91 2.768(3) 168.0 .
N6 H6N O3 0.88 2.21 2.908(4) 136.0 2_667
O14 H14A O3 0.86 1.77 2.626(3) 170.1 2_667
O15 H15A O4 0.86 2.06 2.810(3) 146.5 1_554
O13 H13A O18 0.86 2.01 2.827(4) 159.6 2_676
O17 H17A O5 0.86 2.04 2.856(4) 158.7 2_676
O18 H18A O17 0.86 1.84 2.679(4) 163.7 2_676
O18 H18B O6 0.86 2.51 3.348(3) 165.0 2_776
O13 H13B O7 0.86 1.91 2.765(3) 169.7 2_577
O14 H14B O7 0.86 1.86 2.652(3) 150.9 2_677
O15 H15B N6 0.87 2.59 3.443(4) 169.4 2_666
O16 H16B O4 0.86 2.14 2.939(3) 154.6 1_654
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 C1 C2 N1 -173.2(3) . .
O1 C1 C2 N1 6.7(4) . .
O2 C1 C2 C3 7.6(6) . .
O1 C1 C2 C3 -172.6(4) . .
N1 C2 C3 C4 0.4(4) . .
C1 C2 C3 C4 179.7(3) . .
C2 C3 C4 N2 -0.8(4) . .
C2 C3 C4 C5 177.7(4) . .
N2 C4 C5 O3 -175.5(3) . .
C3 C4 C5 O3 6.0(6) . .
N2 C4 C5 O4 2.9(4) . .
C3 C4 C5 O4 -175.5(4) . .
O6 C6 C7 N3 -177.3(3) . .
O5 C6 C7 N3 2.1(4) . .
O6 C6 C7 C8 4.9(5) . .
O5 C6 C7 C8 -175.7(3) . .
N3 C7 C8 C9 -0.4(4) . .
C6 C7 C8 C9 177.5(3) . .
C7 C8 C9 N4 0.7(4) . .
C7 C8 C9 C10 -175.9(4) . .
N4 C9 C10 O7 -172.5(3) . .
C8 C9 C10 O7 4.0(6) . .
N4 C9 C10 O8 4.8(4) . .
C8 C9 C10 O8 -178.7(4) . .
O10 C11 C12 N5 -172.5(3) . .
O9 C11 C12 N5 6.2(5) . .
O10 C11 C12 C13 -1.0(6) . .
O9 C11 C12 C13 177.8(4) . .
N5 C12 C13 C14 2.1(4) . .
C11 C12 C13 C14 -169.7(4) . .
C12 C13 C14 N6 -1.5(4) . .
C12 C13 C14 C15 167.8(3) . .
N6 C14 C15 O11 -166.2(3) . .
C13 C14 C15 O11 25.8(5) . .
N6 C14 C15 O12 17.7(5) . .
C13 C14 C15 O12 -150.3(4) . .
C3 C2 N1 N2 0.1(4) . .
C1 C2 N1 N2 -179.3(3) . .
C3 C2 N1 Y1 170.8(2) . .
C1 C2 N1 Y1 -8.6(4) . .
O14 Y1 N1 N2 76.5(3) . .
O13 Y1 N1 N2 -82.7(3) . .
O1 Y1 N1 N2 172.9(3) . .
O5 Y1 N1 N2 2.7(4) . .
O9 Y1 N1 N2 -137.4(3) . .
N3 Y1 N1 N2 -3.9(3) . .
N5 Y1 N1 N2 132.1(3) . .
O14 Y1 N1 C2 -90.5(2) . .
O13 Y1 N1 C2 110.3(2) . .
O1 Y1 N1 C2 5.9(2) . .
O5 Y1 N1 C2 -164.3(2) . .
O9 Y1 N1 C2 55.6(3) . .
N3 Y1 N1 C2 -170.9(2) . .
N5 Y1 N1 C2 -35.0(3) . .
C2 N1 N2 C4 -0.6(4) . .
Y1 N1 N2 C4 -168.5(2) . .
C2 N1 N2 Cu1 -175.9(2) . .
Y1 N1 N2 Cu1 16.2(5) . .
C3 C4 N2 N1 0.9(4) . .
C5 C4 N2 N1 -178.0(3) . .
C3 C4 N2 Cu1 177.2(2) . .
C5 C4 N2 Cu1 -1.7(4) . .
N4 Cu1 N2 N1 -12.3(3) . .
O4 Cu1 N2 N1 175.3(3) . .
N4 Cu1 N2 C4 172.5(2) . .
O4 Cu1 N2 C4 0.2(2) . .
C8 C7 N3 N4 -0.1(4) . .
C6 C7 N3 N4 -178.3(3) . .
C8 C7 N3 Y1 165.0(2) . .
C6 C7 N3 Y1 -13.2(3) . .
O14 Y1 N3 N4 -90.5(3) . .
O13 Y1 N3 N4 70.4(3) . .
O1 Y1 N3 N4 -16.5(4) . .
O5 Y1 N3 N4 172.8(3) . .
O9 Y1 N3 N4 125.0(3) . .
N1 Y1 N3 N4 -11.6(3) . .
N5 Y1 N3 N4 -142.3(3) . .
O14 Y1 N3 C7 110.0(2) . .
O13 Y1 N3 C7 -89.1(2) . .
O1 Y1 N3 C7 -176.0(2) . .
O5 Y1 N3 C7 13.3(2) . .
O9 Y1 N3 C7 -34.5(3) . .
N1 Y1 N3 C7 -171.1(2) . .
N5 Y1 N3 C7 58.2(3) . .
C7 N3 N4 C9 0.5(3) . .
Y1 N3 N4 C9 -160.4(2) . .
C7 N3 N4 Cu1 177.9(3) . .
Y1 N3 N4 Cu1 17.0(5) . .
C8 C9 N4 N3 -0.8(4) . .
C10 C9 N4 N3 176.7(3) . .
C8 C9 N4 Cu1 -178.8(2) . .
C10 C9 N4 Cu1 -1.3(3) . .
N2 Cu1 N4 N3 -4.3(3) . .
O8 Cu1 N4 N3 -178.6(3) . .
N2 Cu1 N4 C9 173.0(2) . .
O8 Cu1 N4 C9 -1.3(2) . .
C13 C12 N5 N6 -1.9(4) . .
C11 C12 N5 N6 171.4(3) . .
C13 C12 N5 Y1 -178.5(2) . .
C11 C12 N5 Y1 -5.2(4) . .
O14 Y1 N5 N6 11.4(3) . .
O13 Y1 N5 N6 -167.7(3) . .
O1 Y1 N5 N6 -84.6(3) . .
O5 Y1 N5 N6 105.9(3) . .
O9 Y1 N5 N6 -172.6(4) . .
N3 Y1 N5 N6 65.0(4) . .
N1 Y1 N5 N6 -45.7(4) . .
O14 Y1 N5 C12 -173.6(3) . .
O13 Y1 N5 C12 7.3(3) . .
O1 Y1 N5 C12 90.4(2) . .
O5 Y1 N5 C12 -79.1(2) . .
O9 Y1 N5 C12 2.4(2) . .
N3 Y1 N5 C12 -120.0(2) . .
N1 Y1 N5 C12 129.3(2) . .
C12 N5 N6 C14 0.9(4) . .
Y1 N5 N6 C14 176.3(3) . .
C13 C14 N6 N5 0.4(4) . .
C15 C14 N6 N5 -170.0(3) . .
O2 C1 O1 Y1 178.8(2) . .
C2 C1 O1 Y1 -1.1(4) . .
O14 Y1 O1 C1 72.8(3) . .
O13 Y1 O1 C1 -76.9(3) . .
O5 Y1 O1 C1 165.7(2) . .
O9 Y1 O1 C1 -148.2(3) . .
N3 Y1 O1 C1 2.8(3) . .
N1 Y1 O1 C1 -2.4(2) . .
N5 Y1 O1 C1 144.7(3) . .
O1 C1 O2 Y2 -0.4(4) . 2_666
C2 C1 O2 Y2 179.5(2) . 2_666
O3 C5 O4 Cu1 175.7(3) . .
C4 C5 O4 Cu1 -2.7(3) . .
N2 Cu1 O4 C5 1.5(2) . .
O8 Cu1 O4 C5 175.6(2) . .
O6 C6 O5 Y1 -169.0(2) . .
C7 C6 O5 Y1 11.7(4) . .
O14 Y1 O5 C6 -89.7(2) . .
O13 Y1 O5 C6 59.5(2) . .
O1 Y1 O5 C6 177.6(2) . .
O9 Y1 O5 C6 130.9(3) . .
N3 Y1 O5 C6 -13.5(2) . .
N1 Y1 O5 C6 -20.5(3) . .
N5 Y1 O5 C6 -162.1(3) . .
O5 C6 O6 Y2 109.0(4) . 2_676
C7 C6 O6 Y2 -71.6(4) . 2_676
O7 C10 O8 Cu1 171.4(2) . .
C9 C10 O8 Cu1 -5.8(4) . .
N4 Cu1 O8 C10 4.0(2) . .
O4 Cu1 O8 C10 176.4(2) . .
O10 C11 O9 Y1 174.4(2) . .
C12 C11 O9 Y1 -4.3(4) . .
O14 Y1 O9 C11 6.9(3) . .
O13 Y1 O9 C11 -175.5(3) . .
O1 Y1 O9 C11 -73.6(3) . .
O5 Y1 O9 C11 84.9(3) . .
N3 Y1 O9 C11 128.4(3) . .
N1 Y1 O9 C11 -118.6(3) . .
N5 Y1 O9 C11 1.2(3) . .
O9 C11 O10 Y2 -111.7(4) . .
C12 C11 O10 Y2 67.0(5) . .
O11 Y2 O10 C11 47.0(4) 1_455 .
O12 Y2 O10 C11 -33.2(4) 2_766 .
O6 Y2 O10 C11 165.8(4) 2_676 .
O2 Y2 O10 C11 -117.3(4) 2_666 .
O16 Y2 O10 C11 -113.3(4) . .
O15 Y2 O10 C11 105.7(4) . .
O12 C15 O11 Y2 -116.3(4) . 1_655
C14 C15 O11 Y2 68.0(5) . 1_655
O11 C15 O12 Y2 2.1(6) . 2_766
C14 C15 O12 Y2 177.8(2) . 2_766
