#------------------------------------------------------------------------------
#$Date: 2017-03-05 21:59:09 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193981 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/15/4311527.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_4311527
loop_
_publ_author_name
'Akira Wada'
'Yasutaka Honda'
'Syuhei Yamaguchi'
'Shigenori Nagatomo'
'Teizo Kitagawa'
'Koichiro Jitsukawa'
'Hideki Masuda'
_publ_contact_author_address
;
       Department of Applied Chemistry
       Graduate School of Engineering
       Nagoya Institute of Technology
       Gokiso-cho, Showa-ku, Nagoya 466 - 8555
       Japan
;
_publ_contact_author_email       ' masuda@ach.nitech.ac.jp '
_publ_contact_author_fax         ' +81-52-735-5209 '
_publ_contact_author_name        ' Hideki Masuda '
_publ_contact_author_phone       ' +81-52-735-5228 '
_publ_section_title
;
 Steric and Hydrogen-Bonding Effects on the Stability of Copper Complexes
 with Small Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5725
_journal_page_last               5735
_journal_paper_doi               10.1021/ic0496572
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H21 Cl Cu N10 O4'
_chemical_formula_weight         540.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Jan 22 21:04:05 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 100.152(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.104(2)
_cell_length_b                   14.500(1)
_cell_length_c                   14.272(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      12.9
_cell_volume                     2261.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9982
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3738
_diffrn_reflns_theta_full        60.15
_diffrn_reflns_theta_max         60.15
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.881
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2049
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.0411
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00378|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2049
_reflns_number_total             3371
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ic0496572si20040315_075919.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        2261.9(4)
_cod_original_formula_sum        'C18 H21 Cl Cu N10 O4 '
_cod_database_code               4311527
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu(1) Cu 0.2301(1) 0.60086(8) 0.61184(8) 0.0489(3) Uani 1.00 d . . .
Cl(1) Cl 0.2201(2) 0.0248(2) 0.4217(2) 0.0617(7) Uani 1.00 d . . .
O(1) O 0.3416(6) -0.0006(5) 0.4618(5) 0.077(2) Uani 1.00 d . . .
O(2) O 0.2053(8) 0.0382(8) 0.3244(5) 0.123(4) Uani 1.00 d . . .
O(3) O 0.1406(9) -0.039(1) 0.4478(10) 0.186(6) Uani 1.00 d . . .
O(4) O 0.198(1) 0.1093(9) 0.4631(8) 0.168(5) Uani 1.00 d . . .
N(1) N 0.2968(6) 0.5455(5) 0.7403(4) 0.047(2) Uani 1.00 d . . .
N(2) N 0.3714(7) 0.7043(6) 0.6608(5) 0.067(2) Uani 1.00 d . . .
N(3) N 0.3184(8) 0.4896(6) 0.5633(5) 0.067(2) Uani 1.00 d . . .
N(4) N 0.0929(6) 0.6413(5) 0.6835(5) 0.056(2) Uani 1.00 d . . .
N(5) N 0.3450(8) 0.7959(6) 0.5294(7) 0.084(3) Uani 1.00 d . . .
N(6) N 0.3121(10) 0.5267(7) 0.4045(6) 0.095(3) Uani 1.00 d . . .
N(7) N 0.0145(9) 0.7654(6) 0.5910(6) 0.087(3) Uani 1.00 d . . .
N(11) N 0.1513(7) 0.6455(6) 0.4861(5) 0.060(2) Uani 1.00 d . . .
N(12) N 0.056(1) 0.6082(7) 0.4515(6) 0.084(3) Uani 1.00 d . . .
N(13) N -0.036(1) 0.577(1) 0.4171(9) 0.158(6) Uani 1.00 d . . .
C(1) C 0.358(1) 0.6217(8) 0.8045(8) 0.083(4) Uani 1.00 d . . .
C(2) C 0.428(1) 0.6859(8) 0.7495(8) 0.088(4) Uani 1.00 d . . .
C(3) C 0.5347(10) 0.7258(9) 0.7923(8) 0.091(4) Uani 1.00 d . . .
C(4) C 0.5733(10) 0.7978(8) 0.7444(9) 0.082(4) Uani 1.00 d . . .
C(5) C 0.511(1) 0.8252(7) 0.6589(9) 0.076(4) Uani 1.00 d . . .
C(6) C 0.4083(9) 0.7748(6) 0.6159(7) 0.064(3) Uani 1.00 d . . .
C(7) C 0.387(1) 0.4733(9) 0.7324(8) 0.107(5) Uani 1.00 d . . .
C(8) C 0.351(1) 0.4283(8) 0.6331(7) 0.082(4) Uani 1.00 d . . .
C(9) C 0.372(1) 0.3379(8) 0.6179(9) 0.096(4) Uani 1.00 d . . .
C(10) C 0.376(1) 0.3077(8) 0.5250(10) 0.095(4) Uani 1.00 d . . .
C(11) C 0.3567(10) 0.3709(9) 0.4536(8) 0.080(4) Uani 1.00 d . . .
C(12) C 0.3267(9) 0.4607(7) 0.4746(6) 0.068(3) Uani 1.00 d . . .
C(13) C 0.195(1) 0.517(1) 0.7791(9) 0.104(5) Uani 1.00 d . . .
C(14) C 0.0911(9) 0.5886(7) 0.7607(7) 0.067(3) Uani 1.00 d . . .
C(15) C 0.002(1) 0.5908(8) 0.8115(8) 0.076(3) Uani 1.00 d . . .
C(16) C -0.0968(9) 0.6517(9) 0.7870(8) 0.078(4) Uani 1.00 d . . .
C(17) C -0.0945(9) 0.7079(8) 0.7105(8) 0.078(4) Uani 1.00 d . . .
C(18) C 0.0043(8) 0.7041(7) 0.6604(6) 0.058(3) Uani 1.00 d . . .
H(1) H 0.2938 0.6527 0.8293 0.1224 Uiso 1.00 calc . . .
H(2) H 0.4079 0.5903 0.8581 0.1224 Uiso 1.00 calc . . .
H(3) H 0.5829 0.7035 0.8521 0.1037 Uiso 1.00 calc . . .
H(4) H 0.6485 0.8331 0.7713 0.1002 Uiso 1.00 calc . . .
H(5) H 0.5387 0.8788 0.6236 0.0878 Uiso 1.00 calc . . .
H(6) H 0.3619 0.8446 0.4868 0.0874 Uiso 1.00 calc . . .
H(7) H 0.2483 0.7602 0.5053 0.0874 Uiso 1.00 calc . . .
H(8) H 0.3960 0.4346 0.7866 0.1494 Uiso 1.00 calc . . .
H(9) H 0.4684 0.5075 0.7395 0.1494 Uiso 1.00 calc . . .
H(10) H 0.3838 0.2926 0.6716 0.1036 Uiso 1.00 calc . . .
H(11) H 0.3905 0.2425 0.5105 0.1084 Uiso 1.00 calc . . .
H(12) H 0.3609 0.3534 0.3874 0.0944 Uiso 1.00 calc . . .
H(13) H 0.3112 0.4910 0.3373 0.0874 Uiso 1.00 calc . . .
H(14) H 0.2480 0.5958 0.4120 0.0874 Uiso 1.00 calc . . .
H(15) H 0.1681 0.4565 0.7516 0.1365 Uiso 1.00 calc . . .
H(16) H 0.2212 0.5052 0.8467 0.1365 Uiso 1.00 calc . . .
H(17) H 0.0066 0.5509 0.8689 0.0892 Uiso 1.00 calc . . .
H(18) H -0.1624 0.6542 0.8227 0.0889 Uiso 1.00 calc . . .
H(19) H -0.1612 0.7517 0.6904 0.0858 Uiso 1.00 calc . . .
H(20) H -0.0278 0.8194 0.5825 0.0874 Uiso 1.00 calc . . .
H(21) H 0.0878 0.7584 0.5388 0.0874 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.965 0.589
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.049 0.032
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl Cl 0.364 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(1) Cu(1) N(2) 81.7(3) . . . yes
N(1) Cu(1) N(3) 82.8(3) . . . yes
N(1) Cu(1) N(4) 81.2(3) . . . yes
N(1) Cu(1) N(11) 174.0(3) . . . yes
N(2) Cu(1) N(3) 106.6(3) . . . yes
N(2) Cu(1) N(4) 101.4(3) . . . yes
N(2) Cu(1) N(11) 104.1(3) . . . yes
N(3) Cu(1) N(4) 145.3(3) . . . yes
N(3) Cu(1) N(11) 96.4(3) . . . yes
N(4) Cu(1) N(11) 96.3(3) . . . yes
O(1) Cl(1) O(2) 112.2(5) . . . yes
O(1) Cl(1) O(3) 109.2(6) . . . yes
O(1) Cl(1) O(4) 106.6(6) . . . yes
O(2) Cl(1) O(3) 113.5(7) . . . yes
O(2) Cl(1) O(4) 107.5(7) . . . yes
O(3) Cl(1) O(4) 107.5(9) . . . yes
Cl(1) O(1) O(3) 34.7(4) . . . yes
Cl(1) O(1) O(4) 36.5(4) . . . yes
O(3) O(1) O(4) 59.1(6) . . . yes
Cl(1) O(2) O(4) 36.5(4) . . . yes
Cl(1) O(3) O(1) 36.1(3) . . . yes
Cl(1) O(3) O(4) 36.7(5) . . . yes
O(1) O(3) O(4) 60.2(5) . . . yes
Cl(1) O(4) O(1) 37.0(3) . . . yes
Cl(1) O(4) O(2) 35.9(4) . . . yes
Cl(1) O(4) O(3) 35.8(5) . . . yes
O(1) O(4) O(2) 62.1(4) . . . yes
O(1) O(4) O(3) 60.7(4) . . . yes
O(2) O(4) O(3) 61.8(5) . . . yes
Cu(1) N(1) C(1) 108.2(5) . . . yes
Cu(1) N(1) C(7) 111.1(6) . . . yes
Cu(1) N(1) C(13) 106.4(5) . . . yes
C(1) N(1) C(7) 109.0(8) . . . yes
C(1) N(1) C(13) 106.6(9) . . . yes
C(7) N(1) C(13) 115.3(10) . . . yes
Cu(1) N(2) N(5) 99.0(4) . . . yes
Cu(1) N(2) C(2) 110.7(6) . . . yes
Cu(1) N(2) C(6) 130.2(6) . . . yes
N(5) N(2) C(2) 150.3(7) . . . yes
N(5) N(2) C(6) 31.5(5) . . . yes
C(2) N(2) C(6) 119.0(9) . . . yes
Cu(1) N(3) C(8) 110.7(6) . . . yes
Cu(1) N(3) C(12) 132.0(6) . . . yes
C(8) N(3) C(12) 115.9(9) . . . yes
Cu(1) N(4) C(14) 111.3(6) . . . yes
Cu(1) N(4) C(18) 130.2(6) . . . yes
C(14) N(4) C(18) 118.2(8) . . . yes
N(2) N(5) C(6) 30.5(5) . . . yes
Cu(1) N(11) N(12) 116.2(6) . . . yes
N(11) N(12) N(13) 176(1) . . . yes
N(1) C(1) C(2) 110.5(9) . . . yes
N(2) C(2) C(1) 114.7(9) . . . yes
N(2) C(2) C(3) 124(1) . . . yes
N(2) C(2) C(4) 92.5(7) . . . yes
N(2) C(2) C(6) 30.1(5) . . . yes
C(1) C(2) C(3) 120.8(10) . . . yes
C(1) C(2) C(4) 151.1(8) . . . yes
C(1) C(2) C(6) 143.0(8) . . . yes
C(3) C(2) C(4) 32.3(7) . . . yes
C(3) C(2) C(6) 94.7(8) . . . yes
C(4) C(2) C(6) 62.5(5) . . . yes
C(2) C(3) C(4) 115(1) . . . yes
C(2) C(4) C(3) 32.5(6) . . . yes
C(2) C(4) C(5) 89.2(7) . . . yes
C(3) C(4) C(5) 121.7(10) . . . yes
C(4) C(5) C(6) 119.2(10) . . . yes
N(2) C(6) N(5) 118.0(9) . . . yes
N(2) C(6) C(2) 30.9(5) . . . yes
N(2) C(6) C(5) 119.6(10) . . . yes
N(5) C(6) C(2) 148.7(8) . . . yes
N(5) C(6) C(5) 122.4(10) . . . yes
C(2) C(6) C(5) 88.8(7) . . . yes
N(1) C(7) C(8) 107.6(8) . . . yes
N(3) C(8) C(7) 113.2(9) . . . yes
N(3) C(8) C(9) 123(1) . . . yes
N(3) C(8) C(12) 32.3(5) . . . yes
C(7) C(8) C(9) 122.1(10) . . . yes
C(7) C(8) C(12) 142.1(9) . . . yes
C(9) C(8) C(12) 92.0(8) . . . yes
C(8) C(9) C(10) 119(1) . . . yes
C(9) C(10) C(11) 118(1) . . . yes
C(10) C(11) C(12) 118.8(10) . . . yes
N(3) C(12) N(6) 116.6(9) . . . yes
N(3) C(12) C(8) 31.8(5) . . . yes
N(3) C(12) C(11) 123.4(10) . . . yes
N(6) C(12) C(8) 147.7(8) . . . yes
N(6) C(12) C(11) 119.9(9) . . . yes
C(8) C(12) C(11) 91.6(8) . . . yes
N(1) C(13) C(14) 111.1(10) . . . yes
N(4) C(14) C(13) 114.0(8) . . . yes
N(4) C(14) C(15) 123.7(9) . . . yes
C(13) C(14) C(15) 121.9(9) . . . yes
C(14) C(15) C(16) 120.3(10) . . . yes
C(15) C(16) C(17) 116.7(9) . . . yes
C(16) C(17) C(18) 120.5(9) . . . yes
N(4) C(18) N(7) 118.4(9) . . . yes
N(4) C(18) C(17) 120.3(9) . . . yes
N(7) C(18) C(17) 121.3(9) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu(1) N(1) 2.018(6) . . yes
Cu(1) N(2) 2.194(7) . . yes
Cu(1) N(3) 2.070(8) . . yes
Cu(1) N(4) 2.065(7) . . yes
Cu(1) N(11) 1.962(7) . . yes
Cl(1) O(1) 1.418(6) . . yes
Cl(1) O(2) 1.384(8) . . yes
Cl(1) O(3) 1.37(1) . . yes
Cl(1) O(4) 1.40(1) . . yes
O(1) O(3) 2.27(1) . . yes
O(1) O(4) 2.26(1) . . yes
O(2) O(4) 2.25(1) . . yes
O(3) O(4) 2.24(2) . . yes
N(1) C(1) 1.52(1) . . yes
N(1) C(7) 1.47(1) . . yes
N(1) C(13) 1.41(1) . . yes
N(2) N(5) 2.27(1) . . yes
N(2) C(2) 1.34(1) . . yes
N(2) C(6) 1.31(1) . . yes
N(3) C(8) 1.34(1) . . yes
N(3) C(12) 1.35(1) . . yes
N(4) C(14) 1.34(1) . . yes
N(4) C(18) 1.34(1) . . yes
N(5) C(6) 1.34(1) . . yes
N(6) C(12) 1.37(1) . . yes
N(7) C(18) 1.35(1) . . yes
N(11) N(12) 1.21(1) . . yes
N(12) N(13) 1.15(2) . . yes
C(1) C(2) 1.51(2) . . yes
C(2) C(3) 1.37(1) . . yes
C(2) C(4) 2.30(1) . . yes
C(2) C(6) 2.28(1) . . yes
C(3) C(4) 1.36(2) . . yes
C(4) C(5) 1.35(2) . . yes
C(5) C(6) 1.40(1) . . yes
C(7) C(8) 1.55(2) . . yes
C(8) C(9) 1.35(2) . . yes
C(8) C(12) 2.28(1) . . yes
C(9) C(10) 1.40(2) . . yes
C(10) C(11) 1.36(2) . . yes
C(11) C(12) 1.39(1) . . yes
C(13) C(14) 1.54(2) . . yes
C(14) C(15) 1.33(1) . . yes
C(15) C(16) 1.40(2) . . yes
C(16) C(17) 1.37(2) . . yes
C(17) C(18) 1.41(1) . . yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N(5) H(7) N(11) . . . 1.187 1.974 3.05(1) 148.312 no
N(5) H(6) O(1) . . 1_565 0.971 2.277 3.10(1) 142.186 no
N(5) H(6) O(3) . . 1_565 0.971 2.955 3.37(1) 106.778 no
N(6) H(13) O(2) . . 2_555 1.088 2.382 3.24(1) 134.798 no
N(7) H(20) O(4) . . 3_566 0.910 2.148 2.97(1) 149.287 no
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
Cu(1) N(1) C(1) C(2) -39.6(10) . . . . yes
Cu(1) N(1) C(7) C(8) -30(1) . . . . yes
Cu(1) N(1) C(13) C(14) -41(1) . . . . yes
Cu(1) N(2) N(5) C(6) -174(1) . . . . yes
Cu(1) N(2) C(2) C(1) -18(1) . . . . yes
Cu(1) N(2) C(2) C(3) 166(1) . . . . yes
Cu(1) N(2) C(2) C(4) 171.4(5) . . . . yes
Cu(1) N(2) C(2) C(6) 177(1) . . . . yes
Cu(1) N(2) C(6) N(5) 7(1) . . . . yes
Cu(1) N(2) C(6) C(2) -176(1) . . . . yes
Cu(1) N(2) C(6) C(5) -172.3(7) . . . . yes
Cu(1) N(3) C(8) C(7) -33(1) . . . . yes
Cu(1) N(3) C(8) C(9) 157(1) . . . . yes
Cu(1) N(3) C(8) C(12) 168(1) . . . . yes
Cu(1) N(3) C(12) N(6) 25(1) . . . . yes
Cu(1) N(3) C(12) C(8) -164(1) . . . . yes
Cu(1) N(3) C(12) C(11) -159.2(8) . . . . yes
Cu(1) N(4) C(14) C(13) 3(1) . . . . yes
Cu(1) N(4) C(14) C(15) -169.9(9) . . . . yes
Cu(1) N(4) C(18) N(7) -15(1) . . . . yes
Cu(1) N(4) C(18) C(17) 167.4(7) . . . . yes
Cu(1) N(11) N(12) N(13) 143(24) . . . . yes
Cl(1) O(1) O(3) O(4) -38.6(6) . . . . yes
Cl(1) O(1) O(4) O(2) -34.9(5) . . . . yes
Cl(1) O(1) O(4) O(3) 36.7(6) . . . . yes
Cl(1) O(2) O(4) O(1) 35.9(5) . . . . yes
Cl(1) O(2) O(4) O(3) -34.0(6) . . . . yes
Cl(1) O(3) O(1) O(4) 38.6(6) . . . . yes
Cl(1) O(3) O(4) O(1) -37.9(4) . . . . yes
Cl(1) O(3) O(4) O(2) 34.2(5) . . . . yes
Cl(1) O(4) O(1) O(3) -36.7(6) . . . . yes
Cl(1) O(4) O(3) O(1) 37.9(4) . . . . yes
O(1) Cl(1) O(2) O(4) -116.9(8) . . . . yes
O(1) Cl(1) O(3) O(4) 115.2(7) . . . . yes
O(1) Cl(1) O(4) O(2) 120.5(7) . . . . yes
O(1) Cl(1) O(4) O(3) -116.9(6) . . . . yes
O(1) O(3) Cl(1) O(2) 126.0(8) . . . . yes
O(1) O(3) Cl(1) O(4) -115.2(7) . . . . yes
O(1) O(3) O(4) O(2) 72.1(4) . . . . yes
O(1) O(4) Cl(1) O(2) -120.5(7) . . . . yes
O(1) O(4) Cl(1) O(3) 116.9(6) . . . . yes
O(2) Cl(1) O(1) O(3) -126.7(10) . . . . yes
O(2) Cl(1) O(1) O(4) 117.4(9) . . . . yes
O(2) Cl(1) O(3) O(4) -118.8(8) . . . . yes
O(2) Cl(1) O(4) O(3) 122.5(7) . . . . yes
O(2) O(4) Cl(1) O(3) -122.5(7) . . . . yes
O(2) O(4) O(1) O(3) -71.6(6) . . . . yes
O(3) Cl(1) O(1) O(4) -115.8(9) . . . . yes
O(3) Cl(1) O(2) O(4) 118.8(10) . . . . yes
O(3) O(1) Cl(1) O(4) 115.8(9) . . . . yes
N(1) Cu(1) N(2) N(5) 178.1(4) . . . . yes
N(1) Cu(1) N(2) C(2) -3.1(8) . . . . yes
N(1) Cu(1) N(2) C(6) 174.1(9) . . . . yes
N(1) Cu(1) N(3) C(8) 12.8(8) . . . . yes
N(1) Cu(1) N(3) C(12) 178.3(10) . . . . yes
N(1) Cu(1) N(4) C(14) -21.0(7) . . . . yes
N(1) Cu(1) N(4) C(18) 165.0(8) . . . . yes
N(1) Cu(1) N(11) N(12) 1(3) . . . . yes
N(1) C(1) C(2) N(2) 39(1) . . . . yes
N(1) C(1) C(2) C(3) -145(1) . . . . yes
N(1) C(1) C(2) C(4) -162(1) . . . . yes
N(1) C(1) C(2) C(6) 52(1) . . . . yes
N(1) C(7) C(8) N(3) 43(1) . . . . yes
N(1) C(7) C(8) C(9) -147(1) . . . . yes
N(1) C(7) C(8) C(12) 62(1) . . . . yes
N(1) C(13) C(14) N(4) 26(1) . . . . yes
N(1) C(13) C(14) C(15) -160(1) . . . . yes
N(2) Cu(1) N(1) C(1) 23.1(6) . . . . yes
N(2) Cu(1) N(1) C(7) -96.5(8) . . . . yes
N(2) Cu(1) N(1) C(13) 137.3(8) . . . . yes
N(2) Cu(1) N(3) C(8) 91.9(8) . . . . yes
N(2) Cu(1) N(3) C(12) -102.6(10) . . . . yes
N(2) Cu(1) N(4) C(14) -100.7(7) . . . . yes
N(2) Cu(1) N(4) C(18) 85.3(8) . . . . yes
N(2) Cu(1) N(11) N(12) -167.7(8) . . . . yes
N(2) N(5) C(6) C(2) -4(1) . . . . yes
N(2) N(5) C(6) C(5) 179(1) . . . . yes
N(2) C(2) C(3) C(4) 9(2) . . . . yes
N(2) C(2) C(4) C(3) -171(1) . . . . yes
N(2) C(2) C(4) C(5) 6.4(10) . . . . yes
N(2) C(2) C(6) N(5) 7(1) . . . . yes
N(2) C(2) C(6) C(5) -175(1) . . . . yes
N(2) C(6) C(2) C(1) -25(1) . . . . yes
N(2) C(6) C(2) C(3) 170(1) . . . . yes
N(2) C(6) C(2) C(4) 173(1) . . . . yes
N(2) C(6) C(5) C(4) 2(1) . . . . yes
N(3) Cu(1) N(1) C(1) 131.1(7) . . . . yes
N(3) Cu(1) N(1) C(7) 11.6(8) . . . . yes
N(3) Cu(1) N(1) C(13) -114.7(8) . . . . yes
N(3) Cu(1) N(2) N(5) 98.2(4) . . . . yes
N(3) Cu(1) N(2) C(2) -83.0(8) . . . . yes
N(3) Cu(1) N(2) C(6) 94.2(9) . . . . yes
N(3) Cu(1) N(4) C(14) 42.5(9) . . . . yes
N(3) Cu(1) N(4) C(18) -131.5(8) . . . . yes
N(3) Cu(1) N(11) N(12) 83.4(8) . . . . yes
N(3) C(8) C(9) C(10) 8(2) . . . . yes
N(3) C(8) C(12) N(6) 16(1) . . . . yes
N(3) C(8) C(12) C(11) -175(1) . . . . yes
N(3) C(12) C(8) C(7) -33(1) . . . . yes
N(3) C(12) C(8) C(9) 170(1) . . . . yes
N(3) C(12) C(11) C(10) 1(1) . . . . yes
N(4) Cu(1) N(1) C(1) -79.8(6) . . . . yes
N(4) Cu(1) N(1) C(7) 160.6(8) . . . . yes
N(4) Cu(1) N(1) C(13) 34.4(8) . . . . yes
N(4) Cu(1) N(2) N(5) -102.7(4) . . . . yes
N(4) Cu(1) N(2) C(2) 76.1(8) . . . . yes
N(4) Cu(1) N(2) C(6) -106.7(9) . . . . yes
N(4) Cu(1) N(3) C(8) -50(1) . . . . yes
N(4) Cu(1) N(3) C(12) 115.2(9) . . . . yes
N(4) Cu(1) N(11) N(12) -64.2(8) . . . . yes
N(4) C(14) C(15) C(16) -1(1) . . . . yes
N(4) C(18) C(17) C(16) 4(1) . . . . yes
N(5) N(2) Cu(1) N(11) -3.1(5) . . . . yes
N(5) N(2) C(2) C(1) 158(1) . . . . yes
N(5) N(2) C(2) C(3) -16(2) . . . . yes
N(5) N(2) C(2) C(4) -10(1) . . . . yes
N(5) N(2) C(2) C(6) -4(1) . . . . yes
N(5) N(2) C(6) C(2) 175(1) . . . . yes
N(5) N(2) C(6) C(5) -179(1) . . . . yes
N(5) C(6) N(2) C(2) -175(1) . . . . yes
N(5) C(6) C(2) C(1) -17(2) . . . . yes
N(5) C(6) C(2) C(3) 178(1) . . . . yes
N(5) C(6) C(2) C(4) -179(1) . . . . yes
N(5) C(6) C(5) C(4) -177(1) . . . . yes
N(6) C(12) N(3) C(8) -169(1) . . . . yes
N(6) C(12) C(8) C(7) -16(2) . . . . yes
N(6) C(12) C(8) C(9) -172(1) . . . . yes
N(6) C(12) C(11) C(10) 177(1) . . . . yes
N(7) C(18) N(4) C(14) 171.2(9) . . . . yes
N(7) C(18) C(17) C(16) -173(1) . . . . yes
N(11) Cu(1) N(1) C(1) -146(2) . . . . yes
N(11) Cu(1) N(1) C(7) 94(2) . . . . yes
N(11) Cu(1) N(1) C(13) -31(3) . . . . yes
N(11) Cu(1) N(2) C(2) 175.7(8) . . . . yes
N(11) Cu(1) N(2) C(6) -7.1(10) . . . . yes
N(11) Cu(1) N(3) C(8) -161.2(8) . . . . yes
N(11) Cu(1) N(3) C(12) 4(1) . . . . yes
N(11) Cu(1) N(4) C(14) 153.5(7) . . . . yes
N(11) Cu(1) N(4) C(18) -20.5(8) . . . . yes
C(1) N(1) C(7) C(8) -149.5(10) . . . . yes
C(1) N(1) C(13) C(14) 73(1) . . . . yes
C(1) C(2) N(2) C(6) 163.7(9) . . . . yes
C(1) C(2) C(3) C(4) -164(1) . . . . yes
C(1) C(2) C(4) C(3) 27(1) . . . . yes
C(1) C(2) C(4) C(5) -154(1) . . . . yes
C(1) C(2) C(6) C(5) 158(1) . . . . yes
C(2) N(2) N(5) C(6) 8(1) . . . . yes
C(2) N(2) C(6) C(5) 4(1) . . . . yes
C(2) C(1) N(1) C(7) 81(1) . . . . yes
C(2) C(1) N(1) C(13) -153.7(9) . . . . yes
C(2) C(3) C(4) C(5) -2(1) . . . . yes
C(2) C(4) C(5) C(6) -4(1) . . . . yes
C(2) C(6) C(5) C(4) 4(1) . . . . yes
C(3) C(2) N(2) C(6) -11(1) . . . . yes
C(3) C(2) C(4) C(5) 178(1) . . . . yes
C(3) C(2) C(6) C(5) -5(1) . . . . yes
C(3) C(4) C(2) C(6) -175(1) . . . . yes
C(3) C(4) C(5) C(6) -3(1) . . . . yes
C(4) C(2) N(2) C(6) -6(1) . . . . yes
C(4) C(2) C(6) C(5) -2.8(6) . . . . yes
C(4) C(3) C(2) C(6) 4(1) . . . . yes
C(5) C(4) C(2) C(6) 2.9(7) . . . . yes
C(7) N(1) C(13) C(14) -165.3(9) . . . . yes
C(7) C(8) N(3) C(12) 158(1) . . . . yes
C(7) C(8) C(9) C(10) -159(1) . . . . yes
C(7) C(8) C(12) C(11) 150(1) . . . . yes
C(8) N(3) C(12) C(11) 5(1) . . . . yes
C(8) C(7) N(1) C(13) 90(1) . . . . yes
C(8) C(9) C(10) C(11) 0(1) . . . . yes
C(8) C(12) C(11) C(10) 4(1) . . . . yes
C(9) C(8) N(3) C(12) -11(1) . . . . yes
C(9) C(8) C(12) C(11) -4(1) . . . . yes
C(9) C(10) C(11) C(12) -4(1) . . . . yes
C(10) C(9) C(8) C(12) 2(1) . . . . yes
C(13) C(14) N(4) C(18) 178.1(10) . . . . yes
C(13) C(14) C(15) C(16) -173(1) . . . . yes
C(14) N(4) C(18) C(17) -6(1) . . . . yes
C(14) C(15) C(16) C(17) 0(1) . . . . yes
C(15) C(14) N(4) C(18) 4(1) . . . . yes
C(15) C(16) C(17) C(18) 0(1) . . . . yes
C(15) C(16) C(17) C(18) 0(1) . . . . yes
