#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:33:57 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043308.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_7043308
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_sum            'C38 H26 Co2 N2 O9 Si'
_chemical_formula_weight         800.56
_chemical_name_systematic        'compound 1'
_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_creation_method           SHELXL-97
_audit_update_record
;
2016-04-24 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    3234
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.469
_cell_measurement_theta_min      2.812
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11473
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.8636
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADARS;Sheldrick,2003)
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_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      1.042
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0470
_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)+(0.1110P)²+2.4194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                966
_reflns_number_total             1127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01560g2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P42/mcm
_cod_database_code               7043308
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 0.3622(4) 0.3622(4) 0.0809(2) 0.0382(11) Uani 1 2 d S A .
C2 C 0.2752(4) 0.2752(4) 0.1227(2) 0.0386(11) Uani 1 2 d S . .
C3 C 0.3346(15) 0.1648(15) 0.1553(9) 0.041(3) Uani 0.45(3) 1 d P A 1
H3 H 0.4285 0.1476 0.1517 0.050 Uiso 0.45(3) 1 calc PR A 1
C3' C 0.2997(15) 0.1359(13) 0.1298(9) 0.049(3) Uani 0.55(3) 1 d P A 2
H3' H 0.3737 0.0953 0.1097 0.059 Uiso 0.55(3) 1 calc PR A 2
C4 C 0.2561(14) 0.0832(13) 0.1921(9) 0.037(3) Uani 0.45(3) 1 d P A 1
H4 H 0.2962 0.0093 0.2126 0.044 Uiso 0.45(3) 1 calc PR A 1
C4' C 0.2163(15) 0.0576(11) 0.1661(8) 0.046(3) Uani 0.55(3) 1 d P A 2
H4' H 0.2325 -0.0367 0.1681 0.056 Uiso 0.55(3) 1 calc PR A 2
C5 C 0.1106(4) 0.1106(4) 0.1995(2) 0.0374(11) Uani 1 2 d S . .
C6 C 0.128(11) 0.715(9) 0.011(8) 0.06(7) Uani 0.223(15) 1 d P . 1
H6 H 0.1123 0.6215 -0.0150 0.069 Uiso 0.223(15) 1 d PR A 1
C6' C 0.129(9) 0.722(7) -0.032(4) 0.058(13) Uani 0.277(15) 1 d P . 2
H6' H 0.0899 0.6387 -0.0608 0.070 Uiso 0.277(15) 1 d PR A 2
C7 C 0.026(11) 0.806(9) 0.010(6) 0.06(5) Uani 0.223(15) 1 d P . 1
H7 H -0.0510 0.7599 -0.0110 0.073 Uiso 0.223(15) 1 d PR A 1
C7' C 0.030(8) 0.823(6) -0.030(4) 0.062(17) Uani 0.277(15) 1 d P . 2
H7' H -0.0262 0.8141 -0.0638 0.074 Uiso 0.277(15) 1 d PR A 2
C8 C 0.0537(5) 0.9463(5) 0.0000 0.0393(15) Uani 1 4 d S . .
Co1 Co 0.40402(6) 0.59598(6) 0.0000 0.0313(4) Uani 1 4 d S . .
N1 N 0.2560(4) 0.7440(4) 0.0000 0.0407(14) Uani 1 4 d S . .
O1 O 0.3145(3) 0.4755(3) 0.06422(14) 0.0579(9) Uani 1 1 d . . .
O3 O 0.5000 0.5000 0.2500 1.6(2) Uani 1 8 d S . .
H11B H 0.5305 0.5836 0.2692 2.389 Uiso 0.13 1 d PR . .
H11C H 0.4164 0.4695 0.2692 2.389 Uiso 0.13 1 d PR . .
Si1 Si 0.0000 0.0000 0.2500 0.0336(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'
Co Co 0.3494 0.9721 '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_
_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 124.8(5) . 16
O1 C1 C2 117.6(2) . .
O1 C1 C2 117.6(2) 16 .
C3' C2 C3' 108.9(11) . 16
C3' C2 C3 29.4(4) . .
C3' C2 C3 118.4(6) 16 .
C3' C2 C3 118.4(6) . 16
C3' C2 C3 29.4(4) 16 16
C3 C2 C3 111.6(11) . 16
C3' C2 C1 121.4(5) . .
C3' C2 C1 121.4(5) 16 .
C3 C2 C1 120.2(5) . .
C3 C2 C1 120.2(5) 16 .
C4 C3 C2 120.6(9) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C4' C3' C2 120.6(8) . .
C4' C3' H3' 119.7 . .
C2 C3' H3' 119.7 . .
C3 C4 C5 120.4(9) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C5 C4' C3' 123.2(8) . .
C5 C4' H4' 118.4 . .
C3' C4' H4' 118.4 . .
C4' C5 C4' 106.6(11) . 16
C4' C5 C4 29.9(4) . .
C4' C5 C4 116.6(6) 16 .
C4' C5 C4 116.6(6) . 16
C4' C5 C4 29.9(4) 16 16
C4 C5 C4 110.3(10) . 16
C4' C5 Si1 122.0(4) . .
C4' C5 Si1 122.0(4) 16 .
C4 C5 Si1 121.3(4) . .
C4 C5 Si1 121.3(4) 16 .
C6 C6 N1 80(8) 11 .
C6 C6 C7 90(10) 11 .
N1 C6 C7 124(8) . .
C6 C6 C7 71(9) 11 11
N1 C6 C7 118(9) . 11
C7 C6 C7 19(10) . 11
C6 C6 H6 58.6 11 .
N1 C6 H6 102.8 . .
C7 C6 H6 117.2 . .
C7 C6 H6 105.3 11 .
C7' C6' C6' 88(5) . 11
C7' C6' N1 118(6) . .
C6' C6' N1 61(4) 11 .
C7' C6' C7' 43(6) . 11
C6' C6' C7' 46(3) 11 11
N1 C6' C7' 91(5) . 11
C7' C6' H6 122.5 . .
C6' C6' H6 69.3 11 .
N1 C6' H6 95.8 . .
C7' C6' H6 98.4 11 .
C7' C6' H6' 107.6 . .
C6' C6' H6' 124.9 11 .
N1 C6' H6' 133.9 . .
C7' C6' H6' 127.1 11 .
H6 C6' H6' 57.6 . .
C7 C7 C6 90(10) 11 .
C7 C7 C6 71(9) 11 11
C6 C7 C6 20(10) . 11
C7 C7 C8 81(5) 11 .
C6 C7 C8 121(8) . .
C6 C7 C8 115(8) 11 .
C7 C7 H7 62.0 11 .
C6 C7 H7 105.1 . .
C6 C7 H7 95.1 11 .
C8 C7 H7 120.5 . .
C7' C7' C6' 92(5) 11 .
C7' C7' C8 62(3) 11 .
C6' C7' C8 121(7) . .
C7' C7' C6' 46(3) 11 11
C6' C7' C6' 46(6) . 11
C8 C7' C6' 92(5) . 11
C7' C7' C7' 90.000(2) 11 14_665
C6' C7' C7' 91(4) . 14_665
C8 C7' C7' 43(3) . 14_665
C6' C7' C7' 90(3) 11 14_665
C7' C7' H7 67.5 11 .
C6' C7' H7 96.6 . .
C8 C7' H7 115.6 . .
C6' C7' H7 78.8 11 .
C7' C7' H7 156.5 14_665 .
C7' C7' H7' 143.0 11 .
C6' C7' H7' 108.6 . .
C8 C7' H7' 124.1 . .
C6' C7' H7' 143.7 11 .
C7' C7' H7' 119.3 14_665 .
H7 C7' H7' 79.5 . .
C7' C8 C7' 121(6) . 8_665
C7' C8 C7' 56(7) . 11
C7' C8 C7' 94(6) 8_665 11
C7' C8 C7' 94(6) . 14_665
C7' C8 C7' 56(7) 8_665 14_665
C7' C8 C7' 121(6) 11 14_665
C7' C8 C7 19(4) . 11
C7' C8 C7 114(2) 8_665 11
C7' C8 C7 38(8) 11 11
C7' C8 C7 104(4) 14_665 11
C7' C8 C7 38(8) . .
C7' C8 C7 104(4) 8_665 .
C7' C8 C7 19(4) 11 .
C7' C8 C7 114(2) 14_665 .
C7 C8 C7 19(10) 11 .
C7' C8 C7 114(2) . 14_665
C7' C8 C7 19(4) 8_665 14_665
C7' C8 C7 104(4) 11 14_665
C7' C8 C7 38(8) 14_665 14_665
C7 C8 C7 113(8) 11 14_665
C7 C8 C7 110(9) . 14_665
C7' C8 C7 104(4) . 8_665
C7' C8 C7 38(8) 8_665 8_665
C7' C8 C7 114(2) 11 8_665
C7' C8 C7 19(4) 14_665 8_665
C7 C8 C7 110(9) 11 8_665
C7 C8 C7 113(8) . 8_665
C7 C8 C7 19(10) 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 123(4) 11 9_575
C7 C8 C8 123(4) . 9_575
C7 C8 C8 123(4) 14_665 9_575
C7 C8 C8 123(4) 8_665 9_575
O1 Co1 O1 167.90(15) 14_665 11
O1 Co1 O1 91.14(19) 14_665 .
O1 Co1 O1 87.59(19) 11 .
O1 Co1 O1 87.59(19) 14_665 8_665
O1 Co1 O1 91.14(19) 11 8_665
O1 Co1 O1 167.90(15) . 8_665
O1 Co1 N1 96.05(8) 14_665 .
O1 Co1 N1 96.05(8) 11 .
O1 Co1 N1 96.05(8) . .
O1 Co1 N1 96.05(8) 8_665 .
O1 Co1 Co1 83.95(8) 14_665 9_665
O1 Co1 Co1 83.95(8) 11 9_665
O1 Co1 Co1 83.95(8) . 9_665
O1 Co1 Co1 83.95(8) 8_665 9_665
N1 Co1 Co1 180.00(4) . 9_665
C6 N1 C6 117(8) 14_665 11
C6 N1 C6 21(10) 14_665 8_665
C6 N1 C6 113(9) 11 8_665
C6 N1 C6 113(9) 14_665 .
C6 N1 C6 21(10) 11 .
C6 N1 C6 117(8) 8_665 .
C6 N1 C6' 19(6) 14_665 8_665
C6 N1 C6' 115(4) 11 8_665
C6 N1 C6' 40(10) 8_665 8_665
C6 N1 C6' 104(6) . 8_665
C6 N1 C6' 115(4) 14_665 .
C6 N1 C6' 19(6) 11 .
C6 N1 C6' 104(6) 8_665 .
C6 N1 C6' 40(10) . .
C6' N1 C6' 120(6) 8_665 .
C6 N1 C6' 40(10) 14_665 14_665
C6 N1 C6' 104(6) 11 14_665
C6 N1 C6' 19(6) 8_665 14_665
C6 N1 C6' 115(4) . 14_665
C6' N1 C6' 59(7) 8_665 14_665
C6' N1 C6' 91(6) . 14_665
C6 N1 C6' 104(6) 14_665 11
C6 N1 C6' 40(10) 11 11
C6 N1 C6' 115(4) 8_665 11
C6 N1 C6' 19(6) . 11
C6' N1 C6' 91(6) 8_665 11
C6' N1 C6' 59(7) . 11
C6' N1 C6' 120(6) 14_665 11
C6 N1 Co1 122(4) 14_665 .
C6 N1 Co1 122(4) 11 .
C6 N1 Co1 122(4) 8_665 .
C6 N1 Co1 122(4) . .
C6' N1 Co1 120(3) 8_665 .
C6' N1 Co1 120(3) . .
C6' N1 Co1 120(3) 14_665 .
C6' N1 Co1 120(3) 11 .
C1 O1 Co1 123.5(3) . .
H11B O3 H11C 109.5 . .
C5 Si1 C5 110.10(16) 3 12_556
C5 Si1 C5 110.10(16) 3 10_556
C5 Si1 C5 108.2(3) 12_556 10_556
C5 Si1 C5 108.2(3) 3 .
C5 Si1 C5 110.10(16) 12_556 .
C5 Si1 C5 110.10(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 1.247(3) .
C1 O1 1.247(3) 16
C1 C2 1.502(7) .
C2 C3' 1.381(11) .
C2 C3' 1.381(11) 16
C2 C3 1.409(13) .
C2 C3 1.409(13) 16
C3 C4 1.359(15) .
C3 H3 0.9300 .
C3' C4' 1.363(13) .
C3' H3' 0.9300 .
C4 C5 1.446(11) .
C4 H4 0.9300 .
C4' C5 1.358(9) .
C4' H4' 0.9300 .
C5 C4' 1.358(9) 16
C5 C4 1.446(11) 16
C5 Si1 1.874(5) .
C6 C6 0.5(4) 11
C6 N1 1.30(10) .
C6 C7 1.32(13) .
C6 C7 1.40(13) 11
C6 H6 1.0775 .
C6' C7' 1.38(9) .
C6' C6' 1.40(17) 11
C6' N1 1.43(8) .
C6' C7' 1.93(12) 11
C6' H6 1.0554 .
C6' H6' 1.0892 .
C7 C7 0.5(2) 11
C7 C6 1.40(13) 11
C7 C8 1.40(9) .
C7 H7 0.9925 .
C7' C7' 1.31(18) 11
C7' C8 1.38(6) .
C7' C6' 1.93(12) 11
C7' C7' 2.01(13) 14_665
C7' H7 1.0820 .
C7' H7' 0.9209 .
C8 C7' 1.38(6) 8_665
C8 C7' 1.38(6) 11
C8 C7' 1.38(6) 14_665
C8 C7 1.40(9) 11
C8 C7 1.40(9) 14_665
C8 C7 1.40(9) 8_665
C8 C8 1.474(13) 9_575
Co1 O1 2.019(3) 14_665
Co1 O1 2.019(3) 11
Co1 O1 2.019(3) .
Co1 O1 2.019(3) 8_665
Co1 N1 2.032(6) .
Co1 Co1 2.6354(16) 9_665
N1 C6 1.30(11) 14_665
N1 C6 1.30(11) 11
N1 C6 1.30(11) 8_665
N1 C6' 1.43(8) 8_665
N1 C6' 1.43(8) 14_665
N1 C6' 1.43(8) 11
O3 H11B 0.9600 .
O3 H11C 0.9600 .
Si1 C5 1.874(5) 3
Si1 C5 1.874(5) 12_556
Si1 C5 1.874(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' 161.7(12) . .
O1 C1 C2 C3' -16.6(13) 16 .
O1 C1 C2 C3' 16.6(13) . 16
O1 C1 C2 C3' -161.7(12) 16 16
O1 C1 C2 C3 -164.0(11) . .
O1 C1 C2 C3 17.7(13) 16 .
O1 C1 C2 C3 -17.7(13) . 16
O1 C1 C2 C3 164.0(11) 16 16
C3' C2 C3 C4 -76.9(17) . .
C3' C2 C3 C4 1(2) 16 .
C3 C2 C3 C4 33(2) 16 .
C1 C2 C3 C4 -178.3(8) . .
C3' C2 C3' C4' -29(2) 16 .
C3 C2 C3' C4' 86.0(18) . .
C3 C2 C3' C4' 2(2) 16 .
C1 C2 C3' C4' -177.4(8) . .
C2 C3 C4 C5 -1.6(16) . .
C2 C3' C4' C5 -3.5(16) . .
C3' C4' C5 C4' 34(2) . 16
C3' C4' C5 C4 -80.6(16) . .
C3' C4' C5 C4 4(2) . 16
C3' C4' C5 Si1 -178.9(8) . .
C3 C4 C5 C4' 79.5(15) . .
C3 C4 C5 C4' 3(2) . 16
C3 C4 C5 C4 -29(2) . 16
C3 C4 C5 Si1 -179.9(8) . .
C6 C6 C7 C7 0.00(3) 11 11
N1 C6 C7 C7 77(16) . 11
N1 C6 C7 C6 77(16) . 11
C7 C6 C7 C6 0.00(7) 11 11
C6 C6 C7 C8 -79(10) 11 .
N1 C6 C7 C8 -2(24) . .
C7 C6 C7 C8 -79(10) 11 .
C6' C6' C7' C7' 0.000(12) 11 11
N1 C6' C7' C7' -55(6) . 11
C6' C6' C7' C8 58(6) 11 .
N1 C6' C7' C8 3(11) . .
C7' C6' C7' C8 58(6) 11 .
N1 C6' C7' C6' -55(6) . 11
C7' C6' C7' C6' 0.00(2) 11 11
C6' C6' C7' C7' 90.02(15) 11 14_665
N1 C6' C7' C7' 35(6) . 14_665
C7' C6' C7' C7' 90.02(17) 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' -53(5) 14_665 8_665
C6' C7' C8 C7' -74(7) . 11
C6' C7' C8 C7' -36(4) 11 11
C7' C7' C8 C7' -125(5) 14_665 11
C7' C7' C8 C7' 125(5) 11 14_665
C6' C7' C8 C7' 51(10) . 14_665
C6' C7' C8 C7' 89(5) 11 14_665
C7' C7' C8 C7 -1(23) 11 11
C6' C7' C8 C7 -74(22) . 11
C6' C7' C8 C7 -36(20) 11 11
C7' C7' C8 C7 -125(20) 14_665 11
C7' C7' C8 C7 0(12) 11 .
C6' C7' C8 C7 -74(12) . .
C6' C7' C8 C7 -36(10) 11 .
C7' C7' C8 C7 -125(9) 14_665 .
C7' C7' C8 C7 92(4) 11 14_665
C6' C7' C8 C7 18(8) . 14_665
C6' C7' C8 C7 56(6) 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(5) 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 127(5) 14_665 9_575
C7 C7 C8 C7' 0(11) 11 .
C6 C7 C8 C7' 85(15) . .
C6 C7 C8 C7' 63(12) 11 .
C7 C7 C8 C7' -122(4) 11 8_665
C6 C7 C8 C7' -38(16) . 8_665
C6 C7 C8 C7' -59(13) 11 8_665
C7 C7 C8 C7' -180(21) 11 11
C6 C7 C8 C7' -95(27) . 11
C6 C7 C8 C7' -116(27) 11 11
C7 C7 C8 C7' -63(3) 11 14_665
C6 C7 C8 C7' 22(13) . 14_665
C6 C7 C8 C7' 0(11) 11 14_665
C6 C7 C8 C7 85(13) . 11
C6 C7 C8 C7 64(11) 11 11
C7 C7 C8 C7 -103(7) 11 14_665
C6 C7 C8 C7 -19(18) . 14_665
C6 C7 C8 C7 -40(16) 11 14_665
C7 C7 C8 C7 -84(3) 11 8_665
C6 C7 C8 C7 1(11) . 8_665
C6 C7 C8 C7 -20(9) 11 8_665
C7 C7 C8 C8 96(4) 11 9_575
C6 C7 C8 C8 -179(11) . 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(27) . 14_665
C7 C6 N1 C6 45(23) 11 14_665
C7 C6 N1 C6 -82(17) . 11
C7 C6 N1 C6 -61(13) 11 11
C6 C6 N1 C6 83(5) 11 8_665
C7 C6 N1 C6 1(12) . 8_665
C7 C6 N1 C6 22(9) 11 8_665
C6 C6 N1 C6' 124(5) 11 8_665
C7 C6 N1 C6' 42(21) . 8_665
C7 C6 N1 C6' 63(17) 11 8_665
C6 C6 N1 C6' 4(10) 11 .
C7 C6 N1 C6' -78(17) . .
C7 C6 N1 C6' -58(13) 11 .
C6 C6 N1 C6' 62(3) 11 14_665
C7 C6 N1 C6' -20(17) . 14_665
C7 C6 N1 C6' 1(13) 11 14_665
C6 C6 N1 C6' 173(20) 11 11
C7 C6 N1 C6' 90(27) . 11
C7 C6 N1 C6' 111(26) 11 11
C6 C6 N1 Co1 -97(5) 11 .
C7 C6 N1 Co1 -179(12) . .
C7 C6 N1 Co1 -158(9) 11 .
C7' C6' N1 C6 -22(7) . 14_665
C6' C6' N1 C6 -92(7) 11 14_665
C7' C6' N1 C6 -56(7) 11 14_665
C7' C6' N1 C6 78(20) . 11
C6' C6' N1 C6 8(22) 11 11
C7' C6' N1 C6 45(19) 11 11
C7' C6' N1 C6 -41(13) . 8_665
C6' C6' N1 C6 -111(7) 11 8_665
C7' C6' N1 C6 -75(10) 11 8_665
C7' C6' N1 C6 74(11) . .
C6' C6' N1 C6 4(11) 11 .
C7' C6' N1 C6 40(9) 11 .
C7' C6' N1 C6' -1(5) . 8_665
C6' C6' N1 C6' -71(3) 11 8_665
C7' C6' N1 C6' -35(2) 11 8_665
C7' C6' N1 C6' -55(9) . 14_665
C6' C6' N1 C6' -125(5) 11 14_665
C7' C6' N1 C6' -89(5) 11 14_665
C7' C6' N1 C6' 70(7) . 11
C7' C6' N1 C6' 36(4) 11 11
C7' C6' N1 Co1 179(5) . .
C6' C6' N1 Co1 109(3) 11 .
C7' C6' N1 Co1 145(2) 11 .
O1 Co1 N1 C6 32(9) 14_665 14_665
O1 Co1 N1 C6 -148(9) 11 14_665
O1 Co1 N1 C6 124(9) . 14_665
O1 Co1 N1 C6 -56(9) 8_665 14_665
Co1 Co1 N1 C6 -169(100) 9_665 14_665
O1 Co1 N1 C6 -148(9) 14_665 11
O1 Co1 N1 C6 32(9) 11 11
O1 Co1 N1 C6 -56(9) . 11
O1 Co1 N1 C6 124(9) 8_665 11
Co1 Co1 N1 C6 11(100) 9_665 11
O1 Co1 N1 C6 56(9) 14_665 8_665
O1 Co1 N1 C6 -124(9) 11 8_665
O1 Co1 N1 C6 148(9) . 8_665
O1 Co1 N1 C6 -32(9) 8_665 8_665
Co1 Co1 N1 C6 -144(100) 9_665 8_665
O1 Co1 N1 C6 -124(9) 14_665 .
O1 Co1 N1 C6 56(9) 11 .
O1 Co1 N1 C6 -32(9) . .
O1 Co1 N1 C6 148(9) 8_665 .
Co1 Co1 N1 C6 36(100) 9_665 .
O1 Co1 N1 C6' 10(4) 14_665 8_665
O1 Co1 N1 C6' -170(4) 11 8_665
O1 Co1 N1 C6' 102(4) . 8_665
O1 Co1 N1 C6' -78(4) 8_665 8_665
Co1 Co1 N1 C6' 169(100) 9_665 8_665
O1 Co1 N1 C6' -170(4) 14_665 .
O1 Co1 N1 C6' 10(4) 11 .
O1 Co1 N1 C6' -78(4) . .
O1 Co1 N1 C6' 102(4) 8_665 .
Co1 Co1 N1 C6' -11(100) 9_665 .
O1 Co1 N1 C6' 78(4) 14_665 14_665
O1 Co1 N1 C6' -102(4) 11 14_665
O1 Co1 N1 C6' 170(4) . 14_665
O1 Co1 N1 C6' -10(4) 8_665 14_665
Co1 Co1 N1 C6' -122(100) 9_665 14_665
O1 Co1 N1 C6' -102(4) 14_665 11
O1 Co1 N1 C6' 78(4) 11 11
O1 Co1 N1 C6' -10(4) . 11
O1 Co1 N1 C6' 170(4) 8_665 11
Co1 Co1 N1 C6' 58(100) 9_665 11
O1 C1 O1 Co1 6.2(8) 16 .
C2 C1 O1 Co1 -172.0(3) . .
O1 Co1 O1 C1 -86.7(4) 14_665 .
O1 Co1 O1 C1 81.3(4) 11 .
O1 Co1 O1 C1 -2.9(4) 8_665 .
N1 Co1 O1 C1 177.1(4) . .
Co1 Co1 O1 C1 -2.9(4) 9_665 .
C4' C5 Si1 C5 -70.9(11) . 3
C4' C5 Si1 C5 70.9(11) 16 3
C4 C5 Si1 C5 -106.2(11) . 3
C4 C5 Si1 C5 106.2(11) 16 3
C4' C5 Si1 C5 168.7(12) . 12_556
C4' C5 Si1 C5 -49.5(11) 16 12_556
C4 C5 Si1 C5 133.4(11) . 12_556
C4 C5 Si1 C5 -14.2(11) 16 12_556
C4' C5 Si1 C5 49.5(11) . 10_556
C4' C5 Si1 C5 -168.7(12) 16 10_556
C4 C5 Si1 C5 14.2(11) . 10_556
C4 C5 Si1 C5 -133.4(11) 16 10_556
