#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/85/4338521.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_4338521
loop_
_publ_author_name
'Liu, Ju-Yan'
'Wang, Qian'
'Zhang, Li-Jun'
'Yuan, Bin'
'Xu, Yao-Yao'
'Zhang, Xin'
'Zhao, Cong-Ying'
'Wang, Dan'
'Yuan, Yue'
'Wang, Ying'
'Ding, Bin'
'Zhao, Xiao-Jun'
'Yue, Min Min'
_publ_section_title
;
 Anion-Exchange and Anthracene-Encapsulation within Copper(II) and
 Manganese(II)-Triazole Metal-Organic Confined Space in a Single
 Crystal-to-Single Crystal Transformation Fashion.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5972
_journal_page_last               5985
_journal_paper_doi               10.1021/ic500183b
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C21 H21 Cl Cu0.5 N7 O6'
_chemical_formula_weight         534.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 105.060(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.009(3)
_cell_length_b                   13.956(4)
_cell_length_c                   16.491(5)
_cell_measurement_reflns_used    7691
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.5
_cell_volume                     2224.4(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22342
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9214
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0496
_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)+(0.0766P)²+1.0366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                4384
_reflns_number_total             5297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500183b_si_001.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338519--4338526.cif.
;
_cod_original_cell_volume        2224.5(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C21 H21 Cl Cu0.50 N7 O6'
_cod_database_code               4338521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu1 Cu 0.0000 0.5000 0.0000 0.01468(12) Uani 1 2 d S
O1 O -0.0800(2) 0.37473(12) 0.07306(12) 0.0297(4) Uani 1 1 d .
N1 N 0.19315(19) 0.44524(13) 0.02497(12) 0.0163(4) Uani 1 1 d .
N2 N 0.4065(2) 0.41400(15) 0.01212(13) 0.0228(4) Uani 1 1 d .
N3 N 0.38789(19) 0.37604(14) 0.08487(12) 0.0169(4) Uani 1 1 d .
N4 N 0.8161(2) 0.15193(14) 0.28568(13) 0.0198(4) Uani 1 1 d .
N5 N 0.9076(2) 0.10258(18) 0.25159(14) 0.0302(5) Uani 1 1 d .
N6 N 0.9405(2) 0.06822(13) 0.38851(12) 0.0170(4) Uani 1 1 d .
N7 N -0.1109(3) 0.21484(17) 0.04236(16) 0.0324(5) Uani 1 1 d .
C1 C 0.2868(2) 0.45502(17) -0.02127(15) 0.0213(5) Uani 1 1 d .
H1 H 0.2673 0.4886 -0.0731 0.026 Uiso 1 1 calc R
C2 C 0.2604(2) 0.39482(16) 0.09126(15) 0.0181(5) Uani 1 1 d .
H2 H 0.2235 0.3752 0.1362 0.022 Uiso 1 1 calc R
C3 C 0.4962(2) 0.31995(17) 0.13837(14) 0.0175(5) Uani 1 1 d .
C4 C 0.4917(2) 0.22066(17) 0.12550(15) 0.0185(5) Uani 1 1 d .
C5 C 0.3877(2) 0.17489(18) 0.06139(15) 0.0214(5) Uani 1 1 d .
H5 H 0.3174 0.2123 0.0254 0.026 Uiso 1 1 calc R
C6 C 0.3884(3) 0.07807(18) 0.05139(16) 0.0245(5) Uani 1 1 d .
H6 H 0.3198 0.0486 0.0077 0.029 Uiso 1 1 calc R
C7 C 0.4910(3) 0.02073(18) 0.10586(17) 0.0249(5) Uani 1 1 d .
H7 H 0.4877 -0.0470 0.0998 0.030 Uiso 1 1 calc R
C8 C 0.5940(2) 0.06158(17) 0.16661(16) 0.0214(5) Uani 1 1 d .
H8 H 0.6625 0.0223 0.2019 0.026 Uiso 1 1 calc R
C9 C 0.5998(2) 0.16332(17) 0.17760(15) 0.0186(5) Uani 1 1 d .
C10 C 0.7071(2) 0.21011(17) 0.23476(15) 0.0188(5) Uani 1 1 d .
C11 C 0.7143(2) 0.31009(17) 0.24546(14) 0.0184(5) Uani 1 1 d .
C12 C 0.8283(2) 0.35754(18) 0.30130(15) 0.0228(5) Uani 1 1 d .
H12 H 0.9033 0.3211 0.3339 0.027 Uiso 1 1 calc R
C13 C 0.8298(3) 0.4545(2) 0.30796(16) 0.0262(5) Uani 1 1 d .
H13 H 0.9062 0.4853 0.3452 0.031 Uiso 1 1 calc R
C14 C 0.7188(3) 0.51059(18) 0.26001(17) 0.0249(5) Uani 1 1 d .
H14 H 0.7216 0.5783 0.2659 0.030 Uiso 1 1 calc R
C15 C 0.6088(3) 0.46872(18) 0.20591(15) 0.0209(5) Uani 1 1 d .
H15 H 0.5352 0.5072 0.1745 0.025 Uiso 1 1 calc R
C16 C 0.6031(2) 0.36676(17) 0.19593(15) 0.0185(5) Uani 1 1 d .
C17 C 0.8360(2) 0.12959(17) 0.36633(15) 0.0200(5) Uani 1 1 d .
H17 H 0.7838 0.1538 0.4024 0.024 Uiso 1 1 calc R
C18 C 0.9801(3) 0.0540(2) 0.31644(16) 0.0273(6) Uani 1 1 d .
H18 H 1.0538 0.0125 0.3133 0.033 Uiso 1 1 calc R
C19 C -0.1501(3) 0.3010(2) 0.06221(17) 0.0319(6) Uani 1 1 d .
H19 H -0.2414 0.3061 0.0686 0.038 Uiso 1 1 calc R
C20 C -0.2008(4) 0.1324(2) 0.0318(2) 0.0400(7) Uani 1 1 d .
H20A H -0.1627 0.0854 0.0759 0.060 Uiso 1 1 calc R
H20B H -0.2081 0.1035 -0.0233 0.060 Uiso 1 1 calc R
H20C H -0.2929 0.1523 0.0357 0.060 Uiso 1 1 calc R
C21 C 0.0305(3) 0.1997(2) 0.0368(2) 0.0434(8) Uani 1 1 d .
H21A H 0.0615 0.2559 0.0111 0.065 Uiso 1 1 calc R
H21B H 0.0337 0.1430 0.0023 0.065 Uiso 1 1 calc R
H21C H 0.0912 0.1900 0.0932 0.065 Uiso 1 1 calc R
Cl1 Cl 0.78321(7) 0.80337(5) 0.18358(4) 0.03292(18) Uani 1 1 d .
O2 O 0.6433(3) 0.81680(18) 0.18908(18) 0.0549(7) Uani 1 1 d .
O3 O 0.7930(3) 0.72030(17) 0.13542(16) 0.0552(7) Uani 1 1 d .
O4 O 0.8741(3) 0.7956(2) 0.26590(15) 0.0670(8) Uani 1 1 d .
O5 O 0.8224(3) 0.88473(17) 0.14161(17) 0.0529(6) Uani 1 1 d .
O6 O 0.4362(2) 0.6836(2) 0.09241(17) 0.0523(6) Uani 1 1 d D
H6A H 0.497(3) 0.720(2) 0.1254(19) 0.063 Uiso 1 1 d D
H6B H 0.465(3) 0.658(2) 0.0528(16) 0.063 Uiso 1 1 d D
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
N6 Cu1 N6 180.0 2_655 4_465
N6 Cu1 N1 87.27(8) 2_655 .
N6 Cu1 N1 92.73(8) 4_465 .
N6 Cu1 N1 92.73(8) 2_655 3_565
N6 Cu1 N1 87.27(8) 4_465 3_565
N1 Cu1 N1 180.0 . 3_565
N6 Cu1 O1 86.77(7) 2_655 .
N6 Cu1 O1 93.23(7) 4_465 .
N1 Cu1 O1 92.82(7) . .
N1 Cu1 O1 87.18(7) 3_565 .
N6 Cu1 O1 93.23(7) 2_655 3_565
N6 Cu1 O1 86.77(7) 4_465 3_565
N1 Cu1 O1 87.18(7) . 3_565
N1 Cu1 O1 92.82(7) 3_565 3_565
O1 Cu1 O1 179.999(2) . 3_565
C19 O1 Cu1 142.63(19) . .
C2 N1 C1 103.83(19) . .
C2 N1 Cu1 128.50(16) . .
C1 N1 Cu1 127.62(16) . .
C1 N2 N3 102.68(19) . .
C2 N3 N2 110.14(19) . .
C2 N3 C3 130.0(2) . .
N2 N3 C3 119.74(18) . .
C17 N4 N5 110.38(19) . .
C17 N4 C10 127.5(2) . .
N5 N4 C10 121.78(19) . .
C18 N5 N4 102.2(2) . .
C17 N6 C18 103.91(19) . .
C17 N6 Cu1 125.48(16) . 2_645
C18 N6 Cu1 129.99(16) . 2_645
C19 N7 C20 122.3(3) . .
C19 N7 C21 120.0(2) . .
C20 N7 C21 117.5(3) . .
N2 C1 N1 114.1(2) . .
N2 C1 H1 123.0 . .
N1 C1 H1 123.0 . .
N1 C2 N3 109.3(2) . .
N1 C2 H2 125.4 . .
N3 C2 H2 125.4 . .
C16 C3 C4 123.7(2) . .
C16 C3 N3 119.0(2) . .
C4 C3 N3 117.1(2) . .
C3 C4 C5 122.9(2) . .
C3 C4 C9 118.1(2) . .
C5 C4 C9 119.0(2) . .
C6 C5 C4 120.5(2) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C5 C6 C7 120.5(2) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C8 C7 C6 120.9(2) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.4(2) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 123.3(2) . .
C10 C9 C4 118.1(2) . .
C8 C9 C4 118.5(2) . .
C9 C10 C11 123.7(2) . .
C9 C10 N4 117.6(2) . .
C11 C10 N4 118.7(2) . .
C10 C11 C12 123.1(2) . .
C10 C11 C16 118.0(2) . .
C12 C11 C16 118.9(2) . .
C13 C12 C11 120.3(2) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C12 C13 C14 120.9(2) . .
C12 C13 H13 119.5 . .
C14 C13 H13 119.5 . .
C15 C14 C13 120.9(2) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.3(2) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C3 C16 C15 123.0(2) . .
C3 C16 C11 118.3(2) . .
C15 C16 C11 118.7(2) . .
N6 C17 N4 109.3(2) . .
N6 C17 H17 125.4 . .
N4 C17 H17 125.4 . .
N5 C18 N6 114.3(2) . .
N5 C18 H18 122.9 . .
N6 C18 H18 122.9 . .
O1 C19 N7 126.6(3) . .
O1 C19 H19 116.7 . .
N7 C19 H19 116.7 . .
N7 C20 H20A 109.5 . .
N7 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N7 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N7 C21 H21A 109.5 . .
N7 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N7 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O3 Cl1 O4 110.44(16) . .
O3 Cl1 O5 107.94(16) . .
O4 Cl1 O5 109.39(18) . .
O3 Cl1 O2 110.54(17) . .
O4 Cl1 O2 109.87(17) . .
O5 Cl1 O2 108.61(15) . .
H6A O6 H6B 113.4(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.0180(19) 2_655
Cu1 N6 2.0181(19) 4_465
Cu1 N1 2.0192(19) .
Cu1 N1 2.0193(19) 3_565
Cu1 O1 2.3771(18) .
Cu1 O1 2.3772(18) 3_565
O1 C19 1.232(3) .
N1 C2 1.327(3) .
N1 C1 1.360(3) .
N2 C1 1.313(3) .
N2 N3 1.368(3) .
N3 C2 1.333(3) .
N3 C3 1.438(3) .
N4 C17 1.330(3) .
N4 N5 1.377(3) .
N4 C10 1.442(3) .
N5 C18 1.314(3) .
N6 C17 1.327(3) .
N6 C18 1.361(3) .
N6 Cu1 2.0180(19) 2_645
N7 C19 1.332(4) .
N7 C20 1.444(4) .
N7 C21 1.457(4) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C16 1.394(3) .
C3 C4 1.401(3) .
C4 C5 1.428(3) .
C4 C9 1.437(3) .
C5 C6 1.361(4) .
C5 H5 0.9500 .
C6 C7 1.423(4) .
C6 H6 0.9500 .
C7 C8 1.362(4) .
C7 H7 0.9500 .
C8 C9 1.431(3) .
C8 H8 0.9500 .
C9 C10 1.394(3) .
C10 C11 1.406(3) .
C11 C12 1.429(3) .
C11 C16 1.435(3) .
C12 C13 1.358(4) .
C12 H12 0.9500 .
C13 C14 1.420(4) .
C13 H13 0.9500 .
C14 C15 1.356(4) .
C14 H14 0.9500 .
C15 C16 1.432(3) .
C15 H15 0.9500 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Cl1 O3 1.423(2) .
Cl1 O4 1.428(3) .
Cl1 O5 1.436(3) .
Cl1 O2 1.439(2) .
O6 H6A 0.866(10) .
O6 H6B 0.857(10) .
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
O6 H6A O2 0.866(10) 2.069(12) 2.929(4) 172(4) .
O6 H6B N2 0.857(10) 2.127(17) 2.952(3) 161(3) 3_665
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
N6 Cu1 O1 C19 168.2(3) 2_655
N6 Cu1 O1 C19 -11.8(3) 4_465
N1 Cu1 O1 C19 -104.6(3) .
N1 Cu1 O1 C19 75.4(3) 3_565
O1 Cu1 O1 C19 -45.7(15) 3_565
N6 Cu1 N1 C2 56.0(2) 2_655
N6 Cu1 N1 C2 -124.0(2) 4_465
N1 Cu1 N1 C2 33(2) 3_565
O1 Cu1 N1 C2 -30.6(2) .
O1 Cu1 N1 C2 149.4(2) 3_565
N6 Cu1 N1 C1 -121.1(2) 2_655
N6 Cu1 N1 C1 58.9(2) 4_465
N1 Cu1 N1 C1 -144(2) 3_565
O1 Cu1 N1 C1 152.2(2) .
O1 Cu1 N1 C1 -27.8(2) 3_565
C1 N2 N3 C2 0.6(3) .
C1 N2 N3 C3 176.9(2) .
C17 N4 N5 C18 -1.2(3) .
C10 N4 N5 C18 -175.0(2) .
N3 N2 C1 N1 -0.4(3) .
C2 N1 C1 N2 0.1(3) .
Cu1 N1 C1 N2 177.76(16) .
C1 N1 C2 N3 0.3(3) .
Cu1 N1 C2 N3 -177.36(15) .
N2 N3 C2 N1 -0.6(3) .
C3 N3 C2 N1 -176.4(2) .
C2 N3 C3 C16 -100.6(3) .
N2 N3 C3 C16 83.9(3) .
C2 N3 C3 C4 83.2(3) .
N2 N3 C3 C4 -92.3(3) .
C16 C3 C4 C5 -174.5(2) .
N3 C3 C4 C5 1.5(3) .
C16 C3 C4 C9 3.3(3) .
N3 C3 C4 C9 179.29(19) .
C3 C4 C5 C6 179.8(2) .
C9 C4 C5 C6 2.0(4) .
C4 C5 C6 C7 1.4(4) .
C5 C6 C7 C8 -2.9(4) .
C6 C7 C8 C9 0.9(4) .
C7 C8 C9 C10 -175.7(2) .
C7 C8 C9 C4 2.5(3) .
C3 C4 C9 C10 -3.5(3) .
C5 C4 C9 C10 174.4(2) .
C3 C4 C9 C8 178.2(2) .
C5 C4 C9 C8 -3.9(3) .
C8 C9 C10 C11 179.4(2) .
C4 C9 C10 C11 1.3(3) .
C8 C9 C10 N4 -0.8(3) .
C4 C9 C10 N4 -179.0(2) .
C17 N4 C10 C9 -104.3(3) .
N5 N4 C10 C9 68.4(3) .
C17 N4 C10 C11 75.5(3) .
N5 N4 C10 C11 -111.8(3) .
C9 C10 C11 C12 -176.8(2) .
N4 C10 C11 C12 3.5(3) .
C9 C10 C11 C16 1.4(3) .
N4 C10 C11 C16 -178.3(2) .
C10 C11 C12 C13 179.1(2) .
C16 C11 C12 C13 0.9(3) .
C11 C12 C13 C14 0.1(4) .
C12 C13 C14 C15 -0.4(4) .
C13 C14 C15 C16 -0.3(4) .
C4 C3 C16 C15 177.4(2) .
N3 C3 C16 C15 1.5(3) .
C4 C3 C16 C11 -0.6(3) .
N3 C3 C16 C11 -176.54(19) .
C14 C15 C16 C3 -176.7(2) .
C14 C15 C16 C11 1.3(3) .
C10 C11 C16 C3 -1.7(3) .
C12 C11 C16 C3 176.5(2) .
C10 C11 C16 C15 -179.9(2) .
C12 C11 C16 C15 -1.6(3) .
C18 N6 C17 N4 -1.0(3) .
Cu1 N6 C17 N4 -172.73(15) 2_645
N5 N4 C17 N6 1.4(3) .
C10 N4 C17 N6 174.8(2) .
N4 N5 C18 N6 0.6(3) .
C17 N6 C18 N5 0.2(3) .
Cu1 N6 C18 N5 171.45(18) 2_645
Cu1 O1 C19 N7 78.8(4) .
C20 N7 C19 O1 179.4(3) .
C21 N7 C19 O1 4.0(5) .
