#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:33:57 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043309.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_7043309
loop_
_publ_author_name
'Yang, Xiaowei'
'Zhang, Yuan'
'Li, Feng'
'Guo, Tiantian'
'Wu, Yong'
'Jin, Fengyan'
'Fang, Min'
'Lan, Yaqian'
'Li, Yafei'
'Zhou, Yong'
'Zou, Zhigang'
_publ_section_title
;
 Theoretical and experimental studies on three water-stable,
 isostructural, paddlewheel based semiconducting metal--organic frameworks
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01560G
_journal_year                    2017
_chemical_formula_moiety         'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_sum            'C38 H26 Cu2 N2 O9 Si'
_chemical_formula_weight         809.78
_chemical_name_common            Cu-TCS
_chemical_name_systematic        Cu2TCS(4,4?-bipy)
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           132
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2c'
_symmetry_space_group_name_H-M   'P 42/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14gk6c
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-28 deposited with the CCDC.
2017-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7078(3)
_cell_length_b                   9.7078(3)
_cell_length_c                   21.7592(15)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      21.809
_cell_measurement_theta_min      2.8325
_cell_volume                     2050.62(17)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω 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  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11587
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             824
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1088P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                897
_reflns_number_total             1127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01560g2.cif
_cod_data_source_block           aa
_cod_original_sg_symbol_H-M      ' P42/mcm '
_cod_database_code               7043309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z+1/2'
'y, x, -z'
'-x, y, -z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z-1/2'
'-y, -x, z'
'x, -y, z-1/2'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3658(4) 0.3658(4) 0.0810(2) 0.0399(11) Uani 1 2 d S A .
C2 C 0.2775(3) 0.2775(3) 0.1227(2) 0.0375(10) Uani 1 2 d S . .
C3 C 0.3357(11) 0.1702(12) 0.1563(8) 0.043(3) Uani 0.48(2) 1 d P A 1
H3 H 0.4298 0.1536 0.1536 0.052 Uiso 0.48(2) 1 calc PR A 1
C3' C 0.2987(12) 0.1385(11) 0.1278(7) 0.045(3) Uani 0.52(2) 1 d P A 2
H3' H 0.3706 0.0974 0.1063 0.054 Uiso 0.52(2) 1 calc PR A 2
C4 C 0.2552(11) 0.0885(12) 0.1937(8) 0.044(3) Uani 0.48(2) 1 d P A 1
H4 H 0.2957 0.0178 0.2161 0.053 Uiso 0.48(2) 1 calc PR A 1
C4' C 0.2155(13) 0.0593(9) 0.1641(7) 0.046(3) Uani 0.52(2) 1 d P A 2
H4' H 0.2314 -0.0351 0.1654 0.055 Uiso 0.52(2) 1 calc PR A 2
C5 C 0.1111(3) 0.1111(3) 0.1984(2) 0.0383(11) Uani 1 2 d S . .
C6 C 0.128(10) 0.715(8) 0.011(8) 0.06(6) Uani 0.239(11) 1 d P . 1
H6 H 0.1122 0.6218 -0.0151 0.070 Uiso 0.239(11) 1 d PR A 1
C6' C 0.130(9) 0.722(8) -0.032(4) 0.058(13) Uani 0.261(11) 1 d P . 2
H6' H 0.0901 0.6387 -0.0607 0.070 Uiso 0.261(11) 1 d PR A 2
C7 C 0.027(9) 0.807(8) 0.011(5) 0.06(5) Uani 0.239(11) 1 d P . 1
H7 H -0.0506 0.7602 -0.0109 0.070 Uiso 0.239(11) 1 d PR A 1
C7' C 0.030(8) 0.823(6) -0.030(5) 0.062(17) Uani 0.261(11) 1 d P . 2
H7' H -0.0266 0.8139 -0.0639 0.074 Uiso 0.261(11) 1 d PR A 2
C8 C 0.0527(5) 0.9473(5) 0.0000 0.0374(15) Uani 1 4 d S . .
Cu1 Cu 0.40604(5) 0.59397(5) 0.0000 0.0317(3) Uani 1 4 d S . .
N1 N 0.2541(4) 0.7459(4) 0.0000 0.0393(13) Uani 1 4 d S . .
O1 O 0.3188(3) 0.4784(3) 0.06424(14) 0.0642(9) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.2500 0.90(6) Uani 1 8 d S . .
H11B H 0.5305 0.5836 0.2692 1.356 Uiso 0.13 1 d PR . .
H11C H 0.4164 0.4695 0.2692 1.356 Uiso 0.13 1 d PR . .
Si1 Si 0.0000 0.0000 0.2500 0.0334(6) Uani 1 8 d S . .
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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5CE01192B 2015
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
O1 C1 O1 124.2(5) 16 .
O1 C1 C2 117.9(2) 16 .
O1 C1 C2 117.9(2) . .
C3' C2 C3' 106.8(10) 16 .
C3' C2 C3 32.8(4) 16 16
C3' C2 C3 118.0(5) . 16
C3' C2 C3 118.0(5) 16 .
C3' C2 C3 32.8(4) . .
C3 C2 C3 109.2(10) 16 .
C3' C2 C1 121.4(4) 16 .
C3' C2 C1 121.4(4) . .
C3 C2 C1 120.6(4) 16 .
C3 C2 C1 120.6(4) . .
C4 C3 C2 120.7(7) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C4' C3' C2 120.8(7) . .
C4' C3' H3' 119.6 . .
C2 C3' H3' 119.6 . .
C3 C4 C5 120.8(7) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C5 C4' C3' 123.5(7) . .
C5 C4' H4' 118.2 . .
C3' C4' H4' 118.2 . .
C4' C5 C4' 104.6(10) . 16
C4' C5 C4 33.5(4) . .
C4' C5 C4 116.2(5) 16 .
C4' C5 C4 116.2(5) . 16
C4' C5 C4 33.5(4) 16 16
C4 C5 C4 107.4(10) . 16
C4' C5 Si1 122.8(4) . .
C4' C5 Si1 122.8(4) 16 .
C4 C5 Si1 121.0(4) . .
C4 C5 Si1 121.0(4) 16 .
C6 C6 N1 80(8) 11 .
C6 C6 C7 90(9) 11 .
N1 C6 C7 124(7) . .
C6 C6 C7 71(8) 11 11
N1 C6 C7 118(9) . 11
C7 C6 C7 19(9) . 11
C6 C6 H6 58.6 11 .
N1 C6 H6 103.6 . .
C7 C6 H6 117.4 . .
C7 C6 H6 105.3 11 .
C7' C6' C6' 88(5) . 11
C7' C6' N1 118(6) . .
C6' C6' N1 60(4) 11 .
C7' C6' C7' 43(6) . 11
C6' C6' C7' 46(3) 11 11
N1 C6' C7' 90(5) . 11
C7' C6' H6 122.3 . .
C6' C6' H6 69.6 11 .
N1 C6' H6 96.8 . .
C7' C6' H6 98.3 11 .
C7' C6' H6' 107.3 . .
C6' C6' H6' 124.9 11 .
N1 C6' H6' 134.9 . .
C7' C6' H6' 126.9 11 .
H6 C6' H6' 57.3 . .
C7 C7 C6 90(9) 11 .
C7 C7 C6 71(8) 11 11
C6 C7 C6 19(10) . 11
C7 C7 C8 81(4) 11 .
C6 C7 C8 121(8) . .
C6 C7 C8 116(7) 11 .
C7 C7 H7 62.0 11 .
C6 C7 H7 104.9 . .
C6 C7 H7 95.0 11 .
C8 C7 H7 120.0 . .
C7' C7' C6' 92(5) 11 .
C7' C7' C8 62(4) 11 .
C6' C7' C8 121(7) . .
C7' C7' C6' 46(3) 11 11
C6' C7' C6' 46(6) . 11
C8 C7' C6' 92(6) . 11
C7' C7' C7' 90.000(3) 11 14_665
C6' C7' C7' 90(4) . 14_665
C8 C7' C7' 43(3) . 14_665
C6' C7' C7' 90(3) 11 14_665
C7' C7' H7 67.1 11 .
C6' C7' H7 96.7 . .
C8 C7' H7 115.2 . .
C6' C7' H7 78.6 11 .
C7' C7' H7 156.1 14_665 .
C7' C7' H7' 143.0 11 .
C6' C7' H7' 108.9 . .
C8 C7' H7' 123.8 . .
C6' C7' H7' 143.8 11 .
C7' C7' H7' 119.3 14_665 .
H7 C7' H7' 79.9 . .
C7' C8 C7' 120(6) . 8_665
C7' C8 C7' 56(7) . 11
C7' C8 C7' 93(6) 8_665 11
C7' C8 C7' 93(6) . 14_665
C7' C8 C7' 56(7) 8_665 14_665
C7' C8 C7' 120(6) 11 14_665
C7' C8 C7 19(4) . 11
C7' C8 C7 113(2) 8_665 11
C7' C8 C7 37(7) 11 11
C7' C8 C7 103(3) 14_665 11
C7' C8 C7 37(7) . .
C7' C8 C7 103(3) 8_665 .
C7' C8 C7 19(4) 11 .
C7' C8 C7 113(2) 14_665 .
C7 C8 C7 19(9) 11 .
C7' C8 C7 113(2) . 14_665
C7' C8 C7 19(4) 8_665 14_665
C7' C8 C7 103(3) 11 14_665
C7' C8 C7 37(7) 14_665 14_665
C7 C8 C7 112(7) 11 14_665
C7 C8 C7 109(8) . 14_665
C7' C8 C7 103(3) . 8_665
C7' C8 C7 37(7) 8_665 8_665
C7' C8 C7 113(2) 11 8_665
C7' C8 C7 19(4) 14_665 8_665
C7 C8 C7 109(8) 11 8_665
C7 C8 C7 112(7) . 8_665
C7 C8 C7 19(9) 14_665 8_665
C7' C8 C8 120(3) . 9_575
C7' C8 C8 120(3) 8_665 9_575
C7' C8 C8 120(3) 11 9_575
C7' C8 C8 120(3) 14_665 9_575
C7 C8 C8 124(4) 11 9_575
C7 C8 C8 124(4) . 9_575
C7 C8 C8 124(4) 14_665 9_575
C7 C8 C8 124(4) 8_665 9_575
O1 Cu1 O1 89.7(2) 14_665 8_665
O1 Cu1 O1 168.74(14) 14_665 11
O1 Cu1 O1 89.2(2) 8_665 11
O1 Cu1 O1 89.2(2) 14_665 .
O1 Cu1 O1 168.74(14) 8_665 .
O1 Cu1 O1 89.7(2) 11 .
O1 Cu1 N1 95.63(7) 14_665 .
O1 Cu1 N1 95.63(7) 8_665 .
O1 Cu1 N1 95.63(7) 11 .
O1 Cu1 N1 95.63(7) . .
O1 Cu1 Cu1 84.37(7) 14_665 9_665
O1 Cu1 Cu1 84.37(7) 8_665 9_665
O1 Cu1 Cu1 84.37(7) 11 9_665
O1 Cu1 Cu1 84.37(7) . 9_665
N1 Cu1 Cu1 180.0 . 9_665
C6 N1 C6 118(7) 14_665 11
C6 N1 C6 114(9) 14_665 .
C6 N1 C6 21(10) 11 .
C6 N1 C6 21(10) 14_665 8_665
C6 N1 C6 114(9) 11 8_665
C6 N1 C6 118(7) . 8_665
C6 N1 C6' 19(6) 14_665 8_665
C6 N1 C6' 116(4) 11 8_665
C6 N1 C6' 106(6) . 8_665
C6 N1 C6' 40(10) 8_665 8_665
C6 N1 C6' 116(4) 14_665 .
C6 N1 C6' 19(6) 11 .
C6 N1 C6' 40(10) . .
C6 N1 C6' 106(6) 8_665 .
C6' N1 C6' 122(6) 8_665 .
C6 N1 C6' 106(6) 14_665 11
C6 N1 C6' 40(10) 11 11
C6 N1 C6' 19(6) . 11
C6 N1 C6' 116(4) 8_665 11
C6' N1 C6' 92(6) 8_665 11
C6' N1 C6' 59(7) . 11
C6 N1 C6' 40(10) 14_665 14_665
C6 N1 C6' 106(6) 11 14_665
C6 N1 C6' 116(4) . 14_665
C6 N1 C6' 19(6) 8_665 14_665
C6' N1 C6' 59(7) 8_665 14_665
C6' N1 C6' 92(6) . 14_665
C6' N1 C6' 122(6) 11 14_665
C6 N1 Cu1 121(4) 14_665 .
C6 N1 Cu1 121(4) 11 .
C6 N1 Cu1 121(4) . .
C6 N1 Cu1 121(4) 8_665 .
C6' N1 Cu1 119(3) 8_665 .
C6' N1 Cu1 119(3) . .
C6' N1 Cu1 119(3) 11 .
C6' N1 Cu1 119(3) 14_665 .
C1 O1 Cu1 123.3(3) . .
H11B O3 H11C 109.5 . .
C5 Si1 C5 110.61(16) 3 12_556
C5 Si1 C5 110.61(16) 3 10_556
C5 Si1 C5 107.2(3) 12_556 10_556
C5 Si1 C5 107.2(3) 3 .
C5 Si1 C5 110.61(16) 12_556 .
C5 Si1 C5 110.61(16) 10_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.239(3) 16
C1 O1 1.239(3) .
C1 C2 1.514(7) .
C2 C3' 1.370(10) 16
C2 C3' 1.370(10) .
C2 C3 1.393(10) 16
C2 C3 1.393(10) .
C3 C4 1.379(13) .
C3 H3 0.9300 .
C3' C4' 1.367(11) .
C3' H3' 0.9300 .
C4 C5 1.419(10) .
C4 H4 0.9300 .
C4' C5 1.354(8) .
C4' H4' 0.9300 .
C5 C4' 1.354(8) 16
C5 C4 1.419(10) 16
C5 Si1 1.894(5) .
C6 C6 0.5(4) 11
C6 N1 1.28(10) .
C6 C7 1.32(11) .
C6 C7 1.40(12) 11
C6 H6 1.0775 .
C6' C7' 1.38(10) .
C6' C6' 1.39(17) 11
C6' N1 1.41(8) .
C6' C7' 1.93(12) 11
C6' H6 1.0509 .
C6' H6' 1.0892 .
C7 C7 0.5(2) 11
C7 C6 1.40(12) 11
C7 C8 1.41(8) .
C7 H7 0.9925 .
C7' C7' 1.3(2) 11
C7' C8 1.39(7) .
C7' C6' 1.93(12) 11
C7' C7' 2.02(14) 14_665
C7' H7 1.0757 .
C7' H7' 0.9209 .
C8 C7' 1.39(7) 8_665
C8 C7' 1.39(7) 11
C8 C7' 1.39(7) 14_665
C8 C7 1.41(8) 11
C8 C7 1.41(8) 14_665
C8 C7 1.41(8) 8_665
C8 C8 1.446(13) 9_575
Cu1 O1 1.982(3) 14_665
Cu1 O1 1.982(3) 8_665
Cu1 O1 1.982(3) 11
Cu1 O1 1.982(3) .
Cu1 N1 2.086(6) .
Cu1 Cu1 2.5801(13) 9_665
N1 C6 1.28(10) 14_665
N1 C6 1.28(10) 11
N1 C6 1.28(10) 8_665
N1 C6' 1.41(8) 8_665
N1 C6' 1.41(8) 11
N1 C6' 1.41(8) 14_665
O3 H11B 0.9600 .
O3 H11C 0.9600 .
Si1 C5 1.894(5) 3
Si1 C5 1.894(5) 12_556
Si1 C5 1.894(5) 10_556
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
O1 C1 C2 C3' -159.1(10) 16 16
O1 C1 C2 C3' 18.6(11) . 16
O1 C1 C2 C3' -18.6(11) 16 .
O1 C1 C2 C3' 159.1(10) . .
O1 C1 C2 C3 162.5(10) 16 16
O1 C1 C2 C3 -19.9(11) . 16
O1 C1 C2 C3 19.9(11) 16 .
O1 C1 C2 C3 -162.5(10) . .
C3' C2 C3 C4 0(2) 16 .
C3' C2 C3 C4 -77.5(12) . .
C3 C2 C3 C4 34.5(19) 16 .
C1 C2 C3 C4 -179.1(8) . .
C3' C2 C3' C4' -32.5(18) 16 .
C3 C2 C3' C4' 1(2) 16 .
C3 C2 C3' C4' 83.2(13) . .
C1 C2 C3' C4' -178.0(8) . .
C2 C3 C4 C5 0.5(16) . .
C2 C3' C4' C5 -2.0(16) . .
C3' C4' C5 C4' 35(2) . 16
C3' C4' C5 C4 -80.4(13) . .
C3' C4' C5 C4 2(2) . 16
C3' C4' C5 Si1 -178.3(8) . .
C3 C4 C5 C4' 76.8(12) . .
C3 C4 C5 C4' 0(2) . 16
C3 C4 C5 C4 -34.6(19) . 16
C3 C4 C5 Si1 -179.6(8) . .
C6 C6 C7 C7 0.00(3) 11 11
N1 C6 C7 C7 77(15) . 11
N1 C6 C7 C6 77(15) . 11
C7 C6 C7 C6 0.00(6) 11 11
C6 C6 C7 C8 -79(9) 11 .
N1 C6 C7 C8 -2(22) . .
C7 C6 C7 C8 -79(9) 11 .
C6' C6' C7' C7' 0.000(13) 11 11
N1 C6' C7' C7' -55(6) . 11
C6' C6' C7' C8 58(7) 11 .
N1 C6' C7' C8 3(11) . .
C7' C6' C7' C8 58(7) 11 .
N1 C6' C7' C6' -55(6) . 11
C7' C6' C7' C6' 0.00(2) 11 11
C6' C6' C7' C7' 90.01(13) 11 14_665
N1 C6' C7' C7' 35(6) . 14_665
C7' C6' C7' C7' 90.01(15) 11 14_665
C7' C7' C8 C7' 72(3) 11 8_665
C6' C7' C8 C7' -1(6) . 8_665
C6' C7' C8 C7' 36(3) 11 8_665
C7' C7' C8 C7' -52(6) 14_665 8_665
C6' C7' C8 C7' -73(8) . 11
C6' C7' C8 C7' -36(4) 11 11
C7' C7' C8 C7' -124(5) 14_665 11
C7' C7' C8 C7' 124(5) 11 14_665
C6' C7' C8 C7' 51(10) . 14_665
C6' C7' C8 C7' 89(6) 11 14_665
C7' C7' C8 C7 0(22) 11 11
C6' C7' C8 C7 -73(20) . 11
C6' C7' C8 C7 -36(19) 11 11
C7' C7' C8 C7 -124(19) 14_665 11
C7' C7' C8 C7 0(12) 11 .
C6' C7' C8 C7 -73(11) . .
C6' C7' C8 C7 -36(9) 11 .
C7' C7' C8 C7 -124(9) 14_665 .
C7' C7' C8 C7 91(3) 11 14_665
C6' C7' C8 C7 18(8) . 14_665
C6' C7' C8 C7 56(5) 11 14_665
C7' C7' C8 C7 -33(7) 14_665 14_665
C7' C7' C8 C7 109(5) 11 8_665
C6' C7' C8 C7 35(11) . 8_665
C6' C7' C8 C7 73(7) 11 8_665
C7' C7' C8 C7 -16(4) 14_665 8_665
C7' C7' C8 C8 -108(3) 11 9_575
C6' C7' C8 C8 179(6) . 9_575
C6' C7' C8 C8 -144(3) 11 9_575
C7' C7' C8 C8 128(6) 14_665 9_575
C7 C7 C8 C7' 0(10) 11 .
C6 C7 C8 C7' 84(15) . .
C6 C7 C8 C7' 63(12) 11 .
C7 C7 C8 C7' -122(4) 11 8_665
C6 C7 C8 C7' -38(15) . 8_665
C6 C7 C8 C7' -59(13) 11 8_665
C7 C7 C8 C7' 180(20) 11 11
C6 C7 C8 C7' -96(25) . 11
C6 C7 C8 C7' -117(25) 11 11
C7 C7 C8 C7' -63(3) 11 14_665
C6 C7 C8 C7' 21(12) . 14_665
C6 C7 C8 C7' 0(10) 11 14_665
C6 C7 C8 C7 84(12) . 11
C6 C7 C8 C7 63(10) 11 11
C7 C7 C8 C7 -103(6) 11 14_665
C6 C7 C8 C7 -19(17) . 14_665
C6 C7 C8 C7 -40(14) 11 14_665
C7 C7 C8 C7 -84(3) 11 8_665
C6 C7 C8 C7 1(10) . 8_665
C6 C7 C8 C7 -20(9) 11 8_665
C7 C7 C8 C8 96(3) 11 9_575
C6 C7 C8 C8 -179(10) . 9_575
C6 C7 C8 C8 160(9) 11 9_575
C6 C6 N1 C6 106(12) 11 14_665
C7 C6 N1 C6 24(26) . 14_665
C7 C6 N1 C6 45(23) 11 14_665
C7 C6 N1 C6 -83(16) . 11
C7 C6 N1 C6 -62(12) 11 11
C6 C6 N1 C6 84(5) 11 8_665
C7 C6 N1 C6 1(11) . 8_665
C7 C6 N1 C6 22(8) 11 8_665
C6 C6 N1 C6' 125(5) 11 8_665
C7 C6 N1 C6' 42(20) . 8_665
C7 C6 N1 C6' 63(16) 11 8_665
C6 C6 N1 C6' 4(10) 11 .
C7 C6 N1 C6' -79(16) . .
C7 C6 N1 C6' -58(13) 11 .
C6 C6 N1 C6' 173(19) 11 11
C7 C6 N1 C6' 90(26) . 11
C7 C6 N1 C6' 111(25) 11 11
C6 C6 N1 C6' 62(3) 11 14_665
C7 C6 N1 C6' -21(16) . 14_665
C7 C6 N1 C6' 0(13) 11 14_665
C6 C6 N1 Cu1 -96(5) 11 .
C7 C6 N1 Cu1 -179(11) . .
C7 C6 N1 Cu1 -158(8) 11 .
C7' C6' N1 C6 -23(7) . 14_665
C6' C6' N1 C6 -93(6) 11 14_665
C7' C6' N1 C6 -56(7) 11 14_665
C7' C6' N1 C6 78(20) . 11
C6' C6' N1 C6 8(21) 11 11
C7' C6' N1 C6 44(18) 11 11
C7' C6' N1 C6 74(11) . .
C6' C6' N1 C6 4(11) 11 .
C7' C6' N1 C6 41(9) 11 .
C7' C6' N1 C6 -42(13) . 8_665
C6' C6' N1 C6 -112(7) 11 8_665
C7' C6' N1 C6 -75(9) 11 8_665
C7' C6' N1 C6' -1(5) . 8_665
C6' C6' N1 C6' -72(3) 11 8_665
C7' C6' N1 C6' -35(2) 11 8_665
C7' C6' N1 C6' 70(8) . 11
C7' C6' N1 C6' 37(4) 11 11
C7' C6' N1 C6' -56(10) . 14_665
C6' C6' N1 C6' -126(5) 11 14_665
C7' C6' N1 C6' -90(5) 11 14_665
C7' C6' N1 Cu1 179(5) . .
C6' C6' N1 Cu1 108(3) 11 .
C7' C6' N1 Cu1 145(2) 11 .
O1 Cu1 N1 C6 33(9) 14_665 14_665
O1 Cu1 N1 C6 -57(9) 8_665 14_665
O1 Cu1 N1 C6 -147(9) 11 14_665
O1 Cu1 N1 C6 123(9) . 14_665
Cu1 Cu1 N1 C6 168(9) 9_665 14_665
O1 Cu1 N1 C6 -147(9) 14_665 11
O1 Cu1 N1 C6 123(9) 8_665 11
O1 Cu1 N1 C6 33(9) 11 11
O1 Cu1 N1 C6 -57(9) . 11
Cu1 Cu1 N1 C6 -12(9) 9_665 11
O1 Cu1 N1 C6 -123(9) 14_665 .
O1 Cu1 N1 C6 147(9) 8_665 .
O1 Cu1 N1 C6 57(9) 11 .
O1 Cu1 N1 C6 -33(9) . .
Cu1 Cu1 N1 C6 13(9) 9_665 .
O1 Cu1 N1 C6 57(9) 14_665 8_665
O1 Cu1 N1 C6 -33(9) 8_665 8_665
O1 Cu1 N1 C6 -123(9) 11 8_665
O1 Cu1 N1 C6 147(9) . 8_665
Cu1 Cu1 N1 C6 -167(9) 9_665 8_665
O1 Cu1 N1 C6' 11(4) 14_665 8_665
O1 Cu1 N1 C6' -79(4) 8_665 8_665
O1 Cu1 N1 C6' -169(4) 11 8_665
O1 Cu1 N1 C6' 101(4) . 8_665
Cu1 Cu1 N1 C6' 146(4) 9_665 8_665
O1 Cu1 N1 C6' -169(4) 14_665 .
O1 Cu1 N1 C6' 101(4) 8_665 .
O1 Cu1 N1 C6' 11(4) 11 .
O1 Cu1 N1 C6' -79(4) . .
Cu1 Cu1 N1 C6' -34(4) 9_665 .
O1 Cu1 N1 C6' -101(4) 14_665 11
O1 Cu1 N1 C6' 169(4) 8_665 11
O1 Cu1 N1 C6' 79(4) 11 11
O1 Cu1 N1 C6' -11(4) . 11
Cu1 Cu1 N1 C6' 35(4) 9_665 11
O1 Cu1 N1 C6' 79(4) 14_665 14_665
O1 Cu1 N1 C6' -11(4) 8_665 14_665
O1 Cu1 N1 C6' -101(4) 11 14_665
O1 Cu1 N1 C6' 169(4) . 14_665
Cu1 Cu1 N1 C6' -145(4) 9_665 14_665
O1 C1 O1 Cu1 7.3(8) 16 .
C2 C1 O1 Cu1 -170.2(3) . .
O1 Cu1 O1 C1 -87.8(4) 14_665 .
O1 Cu1 O1 C1 -3.4(4) 8_665 .
O1 Cu1 O1 C1 81.0(4) 11 .
N1 Cu1 O1 C1 176.6(4) . .
Cu1 Cu1 O1 C1 -3.4(4) 9_665 .
C4' C5 Si1 C5 -70.2(10) . 3
C4' C5 Si1 C5 70.2(10) 16 3
C4 C5 Si1 C5 -109.9(10) . 3
C4 C5 Si1 C5 109.9(10) 16 3
C4' C5 Si1 C5 169.1(11) . 12_556
C4' C5 Si1 C5 -50.4(10) 16 12_556
C4 C5 Si1 C5 129.5(10) . 12_556
C4 C5 Si1 C5 -10.8(9) 16 12_556
C4' C5 Si1 C5 50.4(10) . 10_556
C4' C5 Si1 C5 -169.1(11) 16 10_556
C4 C5 Si1 C5 10.8(9) . 10_556
C4 C5 Si1 C5 -129.5(10) 16 10_556
