#------------------------------------------------------------------------------
#$Date: 2015-06-07 03:07:39 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138713 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/48/7034889.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_7034889
loop_
_publ_author_name
'Kumar, Ravi'
'Chaudhri, Nivedita'
'Sankar, Muniappan'
_publ_section_title
;
 Ratiometric and colorimetric "naked eye" selective detection of
 CN(-) ions by electron deficient Ni(ii) porphyrins and their
 reversibility studies.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9149
_journal_page_last               9157
_journal_paper_doi               10.1039/c5dt00937e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H32 N8 Ni O4'
_chemical_formula_sum            'C52 H32 N8 Ni O4'
_chemical_formula_weight         891.56
_chemical_name_common            tetracyano-meso-tetramethoxyphenylporphyrin
_chemical_name_systematic
;
 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2015-03-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-03 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.682(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.844(5)
_cell_length_b                   10.732(5)
_cell_length_c                   23.220(5)
_cell_measurement_reflns_used    30455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.15
_cell_volume                     4720(3)
_computing_cell_refinement       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_collection       'APEX II SYSTEM SOFTWARE PROGRAMS'
_computing_data_reduction        'APEXII (WINGX) '
_computing_molecular_graphics    'ORTEP3 (WINGX) '
_computing_publication_material  'ShelXL (Sheldrick, 2008)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'APEX II DIFFRACTOMETER'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_laue_measured_fraction_full 0.984
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3699
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.110
_diffrn_reflns_theta_max         24.110
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  1
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       square
_exptl_crystal_F_000             1840
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/hexane'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.580
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1510P)²+0.2415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             3699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00937e2.cif
_cod_data_source_block           ups2160mscn4och3_0m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7034889--7034893.cif.
;
_cod_database_code               7034889
_audit_block_doi                 10.5517/cc140ytx
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H14(0.056) H8(0.068) H21(0.07) H15(0.06) H18(0.06) H17(0.069)
 H7(0.068) H20(0.062) H23(0.077) H24(0.067) H25A(0.125) H25B(0.125) H25C(0.125)
 H26A(0.149) H26B(0.149) H26C(0.149)
 Fixed X: Ni1(0) H14(-0.086) H8(0.14) H21(0.366) H15(-0.1247) H18(-0.1125)
 H17(-0.1473) H7(0.0315) H20(0.2625) H23(0.2948) H24(0.193201) H25A(-0.191899)
 H25B(-0.1809) H25C(-0.1154) H26A(0.4402) H26B(0.4949) H26C(0.4713)
 Fixed Y: Ni1(0.5) H14(0.0169) H8(0.2174) H21(0.265301) H15(-0.178499)
 H18(0.141101) H17(-0.055501) H7(0.103001) H20(0.2977) H23(0.4863) H24(0.5206)
 H25A(-0.330199) H25B(-0.4228) H25C(-0.368099) H26A(0.2011) H26B(0.2886)
 H26C(0.3163)
 Fixed Z: Ni1(0) H14(-0.0416) H8(0.1846) H21(0.2409) H15(-0.0281) H18(0.1091)
 H17(0.1245) H7(0.127101) H20(0.151701) H23(0.3402) H24(0.251301) H25A(-0.0193)
 H25B(0.0362) H25C(0.028301) H26A(0.3448) H26B(0.395901) H26C(0.323601)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.0000 0.5000 0.0000 0.0336(3) Uani 1 2 d S T P
N1 N -0.09100(15) 0.4124(3) -0.04424(14) 0.0365(7) Uani 1 1 d . . .
N2 N 0.03319(16) 0.3670(3) 0.06276(14) 0.0407(8) Uani 1 1 d . . .
O0AA O -0.16097(17) -0.2492(3) 0.06287(16) 0.0654(9) Uani 1 1 d . . .
C2 C -0.20643(19) 0.3660(3) -0.11208(17) 0.0394(9) Uani 1 1 d . . .
C9 C 0.0972(2) 0.3573(4) 0.11406(18) 0.0439(10) Uani 1 1 d . . .
C1 C -0.1483(2) 0.4505(4) -0.09801(18) 0.0391(9) Uani 1 1 d . . .
C19 C 0.2180(2) 0.4150(4) 0.19077(18) 0.0462(10) Uani 1 1 d . . .
C0AA C -0.18362(19) 0.2756(3) -0.06683(18) 0.0411(9) Uani 1 1 d . . .
C4 C -0.1121(2) 0.3011(3) -0.02592(18) 0.0399(9) Uani 1 1 d . . .
C14 C -0.1000(2) 0.0035(3) -0.0088(2) 0.0456(10) Uani 1 1 d . . .
H14 H -0.0860 0.0169 -0.0416 0.056 Uiso 1 1 d . . .
C16 C -0.1398(2) -0.1369(4) 0.0494(2) 0.0497(11) Uani 1 1 d . . .
C6 C -0.0015(2) 0.2576(3) 0.06472(18) 0.0426(9) Uani 1 1 d . . .
C13 C -0.09591(19) 0.0994(3) 0.03220(18) 0.0410(9) Uani 1 1 d . . .
C10 C 0.15253(19) 0.4420(4) 0.13278(17) 0.0404(9) Uani 1 1 d . . .
C5 C -0.06931(19) 0.2254(3) 0.02334(18) 0.0405(9) Uani 1 1 d . . .
N3 N -0.3316(2) 0.3569(4) -0.19965(18) 0.0637(11) Uani 1 1 d . . .
C8 C 0.1018(2) 0.2432(4) 0.1475(2) 0.0556(12) Uani 1 1 d . . .
H8 H 0.1400 0.2174 0.1846 0.068 Uiso 1 1 d . . .
C21 C 0.3312(2) 0.3174(4) 0.2434(2) 0.0565(12) Uani 1 1 d . . .
H21 H 0.3660 0.2653 0.2409 0.070 Uiso 1 1 d . . .
C15 C -0.1216(2) -0.1138(4) -0.0002(2) 0.0482(10) Uani 1 1 d . . .
H15 H -0.1247 -0.1785 -0.0281 0.060 Uiso 1 1 d . . .
C18 C -0.1141(2) 0.0758(4) 0.0815(2) 0.0514(11) Uani 1 1 d . . .
H18 H -0.1125 0.1411 0.1091 0.060 Uiso 1 1 d . . .
C17 C -0.1362(2) -0.0393(4) 0.0911(2) 0.0542(11) Uani 1 1 d . . .
H17 H -0.1473 -0.0555 0.1245 0.069 Uiso 1 1 d . . .
C12 C -0.2300(2) 0.1801(4) -0.0625(2) 0.0554(11) Uani 1 1 d . . .
O1AA O 0.39969(18) 0.3596(4) 0.35432(15) 0.0844(12) Uani 1 1 d . . .
C11 C -0.2758(2) 0.3664(4) -0.16269(19) 0.0449(10) Uani 1 1 d . . .
C7 C 0.0425(2) 0.1809(4) 0.1165(2) 0.0550(12) Uani 1 1 d . . .
H7 H 0.0315 0.1030 0.1271 0.068 Uiso 1 1 d . . .
N4 N -0.2715(2) 0.1137(4) -0.0623(2) 0.0855(15) Uani 1 1 d . . .
C20 C 0.2698(2) 0.3386(4) 0.1888(2) 0.0500(11) Uani 1 1 d . . .
H20 H 0.2625 0.2977 0.1517 0.062 Uiso 1 1 d . . .
C23 C 0.2890(3) 0.4470(5) 0.3023(2) 0.0647(13) Uani 1 1 d . . .
H23 H 0.2948 0.4863 0.3402 0.077 Uiso 1 1 d . . .
C24 C 0.2279(2) 0.4698(5) 0.2490(2) 0.0570(12) Uani 1 1 d . . .
H24 H 0.1932 0.5206 0.2513 0.067 Uiso 1 1 d . . .
C22 C 0.3406(2) 0.3730(4) 0.2992(2) 0.0570(12) Uani 1 1 d . . .
C25 C -0.1624(3) -0.3510(4) 0.0241(3) 0.0787(16) Uani 1 1 d . . .
H25A H -0.1919 -0.3302 -0.0193 0.125 Uiso 1 1 d . . .
H25B H -0.1809 -0.4228 0.0362 0.125 Uiso 1 1 d . . .
H25C H -0.1154 -0.3681 0.0283 0.125 Uiso 1 1 d . . .
C26 C 0.4548(3) 0.2871(7) 0.3548(3) 0.098(2) Uani 1 1 d . . .
H26A H 0.4402 0.2011 0.3448 0.149 Uiso 1 1 d . . .
H26B H 0.4949 0.2886 0.3959 0.149 Uiso 1 1 d . . .
H26C H 0.4713 0.3163 0.3236 0.149 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3390 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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
N1 Ni1 N1 180.0 . 5_565
N2 Ni1 N1 89.77(12) 5_565 .
N2 Ni1 N1 90.23(12) . .
N2 Ni1 N1 90.23(12) 5_565 5_565
N2 Ni1 N1 89.76(12) . 5_565
N2 Ni1 N2 180.0 5_565 .
C1 N1 Ni1 127.5(2) . .
C1 N1 C4 105.4(3) . .
C4 N1 Ni1 127.1(2) . .
C9 N2 Ni1 128.1(2) . .
C9 N2 C6 103.8(3) . .
C6 N2 Ni1 128.0(2) . .
C16 O0AA C25 117.4(4) . .
C0AA C2 C1 106.5(3) . .
C0AA C2 C11 122.9(3) . .
C11 C2 C1 130.6(3) . .
N2 C9 C10 127.0(3) . .
N2 C9 C8 110.9(3) . .
C10 C9 C8 122.1(4) . .
N1 C1 C2 110.3(3) . .
N1 C1 C10 126.3(3) . 5_565
C10 C1 C2 123.3(3) 5_565 .
C20 C19 C10 121.4(4) . .
C20 C19 C24 118.7(4) . .
C24 C19 C10 119.9(4) . .
C2 C0AA C4 108.0(3) . .
C2 C0AA C12 122.2(3) . .
C4 C0AA C12 129.6(3) . .
N1 C4 C0AA 109.7(3) . .
C5 C4 N1 125.3(3) . .
C5 C4 C0AA 125.0(3) . .
C13 C14 H14 119.8(4) . .
C13 C14 C15 120.8(4) . .
C15 C14 H14 119.3(4) . .
O0AA C16 C15 125.5(4) . .
O0AA C16 C17 115.4(4) . .
C15 C16 C17 119.1(4) . .
N2 C6 C7 110.7(3) . .
C5 C6 N2 125.7(3) . .
C5 C6 C7 123.5(3) . .
C14 C13 C5 119.7(3) . .
C18 C13 C14 118.6(3) . .
C18 C13 C5 121.6(4) . .
C9 C10 C1 121.2(3) . 5_565
C9 C10 C19 118.8(3) . .
C1 C10 C19 119.9(3) 5_565 .
C4 C5 C13 119.6(3) . .
C6 C5 C4 123.2(3) . .
C6 C5 C13 117.2(3) . .
C9 C8 H8 126.1(4) . .
C7 C8 C9 107.6(4) . .
C7 C8 H8 126.3(4) . .
C20 C21 H21 118.7(5) . .
C22 C21 H21 120.8(4) . .
C22 C21 C20 120.5(4) . .
C14 C15 H15 120.7(4) . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 118.9(4) . .
C13 C18 H18 119.2(4) . .
C17 C18 C13 122.0(4) . .
C17 C18 H18 118.8(4) . .
C16 C17 H17 118.9(4) . .
C18 C17 C16 119.1(4) . .
C18 C17 H17 122.0(5) . .
N4 C12 C0AA 173.0(5) . .
C22 O1AA C26 119.3(5) . .
N3 C11 C2 173.2(4) . .
C6 C7 H7 126.8(4) . .
C8 C7 C6 107.0(3) . .
C8 C7 H7 126.2(4) . .
C19 C20 C21 120.1(4) . .
C19 C20 H20 119.4(4) . .
C21 C20 H20 120.3(4) . .
C24 C23 H23 118.2(6) . .
C22 C23 H23 121.0(5) . .
C22 C23 C24 120.7(4) . .
C19 C24 H24 119.8(4) . .
C23 C24 C19 120.0(5) . .
C23 C24 H24 120.3(5) . .
C21 C22 C23 120.0(4) . .
O1AA C22 C21 124.2(5) . .
O1AA C22 C23 115.9(4) . .
O0AA C25 H25A 108.9(5) . .
O0AA C25 H25B 109.9(5) . .
O0AA C25 H25C 109.5(5) . .
H25A C25 H25B 109.6(5) . .
H25A C25 H25C 109.3(6) . .
H25B C25 H25C 109.6(5) . .
O1AA C26 H26A 110.9(5) . .
O1AA C26 H26B 111.8(7) . .
O1AA C26 H26C 111.3(6) . .
H26A C26 H26B 107.8(6) . .
H26A C26 H26C 107.5(7) . .
H26B C26 H26C 107.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 N1 1.977(3) 5_565
Ni1 N1 1.977(3) .
Ni1 N2 1.949(3) 5_565
Ni1 N2 1.949(3) .
N1 C1 1.381(5) .
N1 C4 1.398(4) .
N2 C9 1.372(5) .
N2 C6 1.390(4) .
O0AA C16 1.365(5) .
O0AA C25 1.408(6) .
C2 C1 1.438(5) .
C2 C0AA 1.362(5) .
C2 C11 1.433(5) .
C9 C10 1.388(5) .
C9 C8 1.431(6) .
C1 C10 1.390(6) 5_565
C19 C10 1.491(5) .
C19 C20 1.373(6) .
C19 C24 1.408(6) .
C0AA C4 1.421(5) .
C0AA C12 1.441(5) .
C4 C5 1.383(5) .
C14 H14 0.935(4) .
C14 C13 1.379(6) .
C14 C15 1.379(5) .
C16 C15 1.376(6) .
C16 C17 1.407(6) .
C6 C5 1.380(5) .
C6 C7 1.429(5) .
C13 C5 1.508(5) .
C13 C18 1.372(6) .
C10 C1 1.390(6) 5_565
N3 C11 1.126(5) .
C8 H8 0.939(4) .
C8 C7 1.323(6) .
C21 H21 0.938(5) .
C21 C20 1.394(6) .
C21 C22 1.364(6) .
C15 H15 0.934(4) .
C18 H18 0.940(4) .
C18 C17 1.368(6) .
C17 H17 0.915(4) .
C12 N4 1.123(5) .
O1AA C22 1.363(5) .
O1AA C26 1.383(7) .
C7 H7 0.927(4) .
C20 H20 0.920(4) .
C23 H23 0.937(5) .
C23 C24 1.377(6) .
C23 C22 1.364(7) .
C24 H24 0.925(5) .
C25 H25A 0.962(6) .
C25 H25B 0.955(5) .
C25 H25C 0.961(6) .
C26 H26A 0.970(8) .
C26 H26B 0.971(6) .
C26 H26C 0.975(7) .
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_4
Ni1 N1 C1 C2 -175.1(2) .
Ni1 N1 C1 C10 1.6(6) 5_565
Ni1 N1 C4 C0AA 174.3(3) .
Ni1 N1 C4 C5 -7.4(5) .
Ni1 N2 C9 C10 0.6(6) .
Ni1 N2 C9 C8 -178.2(3) .
Ni1 N2 C6 C5 -3.9(6) .
Ni1 N2 C6 C7 176.6(3) .
N1 C4 C5 C6 6.5(6) .
N1 C4 C5 C13 -171.6(3) .
N2 C9 C10 C1 -1.7(7) 5_565
N2 C9 C10 C19 179.3(4) .
N2 C9 C8 C7 1.8(5) .
N2 C6 C5 C4 -0.7(6) .
N2 C6 C5 C13 177.5(4) .
N2 C6 C7 C8 2.5(5) .
O0AA C16 C15 C14 -179.1(4) .
O0AA C16 C17 C18 178.8(4) .
C2 C0AA C4 N1 2.8(4) .
C2 C0AA C4 C5 -175.5(4) .
C9 N2 C6 C5 178.1(4) .
C9 N2 C6 C7 -1.4(5) .
C9 C8 C7 C6 -2.6(5) .
C1 N1 C4 C0AA -3.2(4) .
C1 N1 C4 C5 175.1(4) .
C1 C2 C0AA C4 -1.3(4) .
C1 C2 C0AA C12 174.5(4) .
C0AA C2 C1 N1 -0.7(4) .
C0AA C2 C1 C10 -177.5(4) 5_565
C0AA C4 C5 C6 -175.4(4) .
C0AA C4 C5 C13 6.5(6) .
C4 N1 C1 C2 2.4(4) .
C4 N1 C1 C10 179.0(4) 5_565
C14 C13 C5 C4 73.9(5) .
C14 C13 C5 C6 -104.3(5) .
C14 C13 C18 C17 -0.1(6) .
C6 N2 C9 C10 178.6(4) .
C6 N2 C9 C8 -0.2(4) .
C13 C14 C15 C16 0.4(7) .
C13 C18 C17 C16 0.6(7) .
C10 C9 C8 C7 -177.0(4) .
C10 C19 C20 C21 178.5(4) .
C10 C19 C24 C23 -178.7(4) .
C5 C6 C7 C8 -177.0(4) .
C5 C13 C18 C17 -177.9(4) .
C8 C9 C10 C1 177.0(4) 5_565
C8 C9 C10 C19 -2.0(6) .
C15 C14 C13 C5 177.5(4) .
C15 C14 C13 C18 -0.3(6) .
C15 C16 C17 C18 -0.5(6) .
C18 C13 C5 C4 -108.3(5) .
C18 C13 C5 C6 73.5(5) .
C17 C16 C15 C14 0.1(6) .
C12 C0AA C4 N1 -172.5(4) .
C12 C0AA C4 C5 9.2(7) .
C11 C2 C1 N1 -179.5(4) .
C11 C2 C1 C10 3.7(7) 5_565
C11 C2 C0AA C4 177.6(4) .
C11 C2 C0AA C12 -6.6(6) .
C7 C6 C5 C4 178.7(4) .
C7 C6 C5 C13 -3.1(6) .
C20 C19 C10 C9 83.1(5) .
C20 C19 C10 C1 -95.9(5) 5_565
C20 C19 C24 C23 0.4(7) .
C20 C21 C22 O1AA -178.3(4) .
C20 C21 C22 C23 2.0(7) .
C24 C19 C10 C9 -97.9(5) .
C24 C19 C10 C1 83.2(5) 5_565
C24 C19 C20 C21 -0.6(6) .
C24 C23 C22 C21 -2.2(7) .
C24 C23 C22 O1AA 178.1(4) .
C22 C21 C20 C19 -0.6(6) .
C22 C23 C24 C19 1.0(8) .
C25 O0AA C16 C15 2.0(7) .
C25 O0AA C16 C17 -177.3(4) .
C26 O1AA C22 C21 1.1(7) .
C26 O1AA C22 C23 -179.2(5) .
