#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:09:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178803 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/57/4105706.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_4105706
loop_
_publ_author_name
'Charles W. Machan'
'Alexander M. Spokoyny'
'Matthew R. Jones'
'Amy A. Sarjeant'
'Charlotte L. Stern'
'Chad A. Mirkin'
_publ_contact_author_address
;
Department of Chemistry and the International Institute for Nanotechnology, 
Northwestern University, 2145 Sheridan Road, Evanston, IL, 60208, USA.
;
_publ_contact_author_email       chadnano@northwestern.edu
_publ_contact_author_fax         847-467-5123
_publ_contact_author_name        'Chad A. Mirkin'
_publ_section_title
;
 Plasticity of the Nickel(II) Coordination Environment in Complexes with
 Hemilabile Phosphino Thioether Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3023
_journal_page_last               3033
_journal_paper_doi               10.1021/ja109624m
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C52 H50 Cl2 Ni P2 S2'
_chemical_formula_weight         930.59
_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
_audit_update_record
;
2010-04-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.465(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.378(2)
_cell_length_b                   9.7020(12)
_cell_length_c                   15.2472(16)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.55
_cell_measurement_theta_min      5.46
_cell_volume                     2192.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_sigmaI/netI    0.2098
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6203
_diffrn_reflns_theta_full        58.91
_diffrn_reflns_theta_max         58.91
_diffrn_reflns_theta_min         5.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.4090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.820
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0701
_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)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                1203
_reflns_number_total             2564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja109624m_si_002_7.cif
_cod_data_source_block           n0272
_cod_database_code               4105706
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
Ni1 Ni 1.0000 0.0000 0.0000 0.0363(5) Uani 1 2 d S
Cl1 Cl 0.99936(15) -0.21284(18) 0.07525(12) 0.0398(5) Uani 1 1 d .
S1 S 0.85759(16) 0.0664(2) 0.03209(14) 0.0419(6) Uani 1 1 d .
P1 P 1.07166(18) 0.1210(2) 0.14691(14) 0.0421(6) Uani 1 1 d .
C1 C 0.8964(7) 0.0732(9) 0.1552(5) 0.049(2) Uani 1 1 d .
H1A H 0.8462 0.0999 0.1810 0.059 Uiso 1 1 calc R
H1B H 0.9190 -0.0184 0.1798 0.059 Uiso 1 1 calc R
C2 C 0.9708(6) 0.1778(8) 0.1803(5) 0.045(2) Uani 1 1 d .
H2A H 0.9869 0.1936 0.2468 0.054 Uiso 1 1 calc R
H2B H 0.9493 0.2663 0.1498 0.054 Uiso 1 1 calc R
C3 C 0.7829(7) -0.0849(8) 0.0138(6) 0.055(3) Uani 1 1 d .
H3A H 0.7612 -0.1028 -0.0524 0.067 Uiso 1 1 calc R
H3B H 0.8182 -0.1662 0.0423 0.067 Uiso 1 1 calc R
C4 C 0.7051(7) -0.0693(9) 0.0508(6) 0.056(3) Uani 1 1 d .
H4A H 0.7280 -0.0571 0.1174 0.067 Uiso 1 1 calc R
H4B H 0.6709 -0.1569 0.0404 0.067 Uiso 1 1 calc R
C5 C 0.6395(6) 0.0462(8) 0.0149(6) 0.046(2) Uani 1 1 d .
C6 C 0.5898(7) 0.0988(9) 0.0722(5) 0.051(3) Uani 1 1 d .
H6 H 0.5984 0.0612 0.1314 0.061 Uiso 1 1 calc R
C7 C 0.5292(7) 0.2035(9) 0.0443(5) 0.046(2) Uani 1 1 d .
H7 H 0.4973 0.2394 0.0847 0.055 Uiso 1 1 calc R
C8 C 0.5135(6) 0.2595(8) -0.0459(5) 0.042(2) Uani 1 1 d .
C9 C 0.4506(7) 0.3679(8) -0.0785(5) 0.049(2) Uani 1 1 d .
H9 H 0.4171 0.4049 -0.0400 0.059 Uiso 1 1 calc R
C10 C 0.4381(6) 0.4184(9) -0.1628(5) 0.043(2) Uani 1 1 d .
H10 H 0.3966 0.4918 -0.1825 0.052 Uiso 1 1 calc R
C11 C 0.4847(7) 0.3656(8) -0.2217(6) 0.049(2) Uani 1 1 d .
H11 H 0.4746 0.4017 -0.2815 0.059 Uiso 1 1 calc R
C12 C 0.5461(6) 0.2599(8) -0.1927(5) 0.046(2) Uani 1 1 d .
H12 H 0.5785 0.2244 -0.2327 0.056 Uiso 1 1 calc R
C13 C 0.5610(6) 0.2045(8) -0.1049(5) 0.041(2) Uani 1 1 d .
C14 C 0.6266(6) 0.0972(8) -0.0722(5) 0.040(2) Uani 1 1 d .
H14 H 0.6608 0.0616 -0.1106 0.048 Uiso 1 1 calc R
C15 C 1.1378(6) 0.0217(8) 0.2433(5) 0.041(2) Uani 1 1 d .
C16 C 1.1854(6) -0.0934(8) 0.2302(5) 0.040(2) Uani 1 1 d .
H16 H 1.1804 -0.1252 0.1701 0.048 Uiso 1 1 calc R
C17 C 1.2407(6) -0.1635(8) 0.3038(5) 0.043(2) Uani 1 1 d .
H17 H 1.2730 -0.2428 0.2937 0.051 Uiso 1 1 calc R
C18 C 1.2487(7) -0.1187(8) 0.3906(5) 0.045(2) Uani 1 1 d .
H18 H 1.2867 -0.1674 0.4403 0.054 Uiso 1 1 calc R
C19 C 1.2023(6) -0.0032(9) 0.4073(5) 0.046(2) Uani 1 1 d .
H19 H 1.2085 0.0278 0.4678 0.055 Uiso 1 1 calc R
C20 C 1.1465(7) 0.0663(8) 0.3338(5) 0.045(2) Uani 1 1 d .
H20 H 1.1137 0.1448 0.3444 0.054 Uiso 1 1 calc R
C21 C 1.1407(7) 0.2759(8) 0.1568(5) 0.040(2) Uani 1 1 d .
C22 C 1.1061(7) 0.4020(7) 0.1201(5) 0.039(2) Uani 1 1 d .
H22 H 1.0433 0.4088 0.0914 0.047 Uiso 1 1 calc R
C23 C 1.1590(7) 0.5172(8) 0.1238(6) 0.047(2) Uani 1 1 d .
H23 H 1.1322 0.6027 0.1011 0.056 Uiso 1 1 calc R
C24 C 1.2500(7) 0.5088(9) 0.1600(5) 0.048(2) Uani 1 1 d .
H24 H 1.2869 0.5878 0.1614 0.058 Uiso 1 1 calc R
C25 C 1.2890(7) 0.3817(9) 0.1954(5) 0.049(2) Uani 1 1 d .
H25 H 1.3525 0.3741 0.2198 0.058 Uiso 1 1 calc R
C26 C 1.2337(6) 0.2678(9) 0.1944(5) 0.042(2) Uani 1 1 d .
H26 H 1.2598 0.1831 0.2196 0.051 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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
Cl1 Ni1 Cl1 180.0 3_755 .
Cl1 Ni1 S1 90.75(7) 3_755 3_755
Cl1 Ni1 S1 89.25(7) . 3_755
Cl1 Ni1 S1 89.25(7) 3_755 .
Cl1 Ni1 S1 90.75(7) . .
S1 Ni1 S1 180.0 3_755 .
Cl1 Ni1 P1 91.90(6) 3_755 3_755
Cl1 Ni1 P1 88.10(6) . 3_755
S1 Ni1 P1 84.38(8) 3_755 3_755
S1 Ni1 P1 95.62(8) . 3_755
Cl1 Ni1 P1 88.10(6) 3_755 .
Cl1 Ni1 P1 91.90(6) . .
S1 Ni1 P1 95.62(8) 3_755 .
S1 Ni1 P1 84.38(8) . .
P1 Ni1 P1 180.0 3_755 .
C1 S1 C3 101.9(4) . .
C1 S1 Ni1 98.7(3) . .
C3 S1 Ni1 108.4(3) . .
C21 P1 C15 100.5(4) . .
C21 P1 C2 104.2(4) . .
C15 P1 C2 105.4(4) . .
C21 P1 Ni1 124.6(2) . .
C15 P1 Ni1 119.4(3) . .
C2 P1 Ni1 100.7(3) . .
C2 C1 S1 107.8(6) . .
C2 C1 H1A 110.1 . .
S1 C1 H1A 110.1 . .
C2 C1 H1B 110.1 . .
S1 C1 H1B 110.1 . .
H1A C1 H1B 108.5 . .
C1 C2 P1 111.6(6) . .
C1 C2 H2A 109.3 . .
P1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
P1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
C4 C3 S1 113.7(6) . .
C4 C3 H3A 108.8 . .
S1 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
S1 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 118.3(7) . .
C3 C4 H4A 107.7 . .
C5 C4 H4A 107.7 . .
C3 C4 H4B 107.7 . .
C5 C4 H4B 107.7 . .
H4A C4 H4B 107.1 . .
C14 C5 C6 120.4(8) . .
C14 C5 C4 121.7(8) . .
C6 C5 C4 117.8(8) . .
C7 C6 C5 121.1(8) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C8 120.3(8) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C13 C8 C9 118.4(7) . .
C13 C8 C7 119.0(8) . .
C9 C8 C7 122.5(8) . .
C10 C9 C8 121.0(8) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 121.2(8) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 119.5(8) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C13 120.8(8) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C12 C13 C8 119.0(8) . .
C12 C13 C14 121.8(8) . .
C8 C13 C14 119.2(7) . .
C5 C14 C13 119.9(8) . .
C5 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C16 C15 C20 118.2(7) . .
C16 C15 P1 121.0(6) . .
C20 C15 P1 120.7(6) . .
C15 C16 C17 120.9(7) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 120.2(8) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 121.1(8) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C20 118.7(7) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
C19 C20 C15 120.9(8) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
C22 C21 C26 117.1(8) . .
C22 C21 P1 122.7(7) . .
C26 C21 P1 119.9(6) . .
C23 C22 C21 122.6(9) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C24 C23 C22 120.1(8) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 119.5(9) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C26 C25 C24 119.5(9) . .
C26 C25 H25 120.3 . .
C24 C25 H25 120.3 . .
C25 C26 C21 121.1(8) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Cl1 2.3635(17) 3_755
Ni1 Cl1 2.3636(17) .
Ni1 S1 2.454(2) 3_755
Ni1 S1 2.454(2) .
Ni1 P1 2.509(2) 3_755
Ni1 P1 2.509(2) .
S1 C1 1.814(8) .
S1 C3 1.838(9) .
P1 C21 1.823(9) .
P1 C15 1.824(8) .
P1 C2 1.841(9) .
C1 C2 1.500(12) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.460(13) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.509(13) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C14 1.381(11) .
C5 C6 1.402(12) .
C6 C7 1.367(12) .
C6 H6 0.9500 .
C7 C8 1.437(11) .
C7 H7 0.9500 .
C8 C13 1.406(11) .
C8 C9 1.426(12) .
C9 C10 1.340(11) .
C9 H9 0.9500 .
C10 C11 1.388(11) .
C10 H10 0.9500 .
C11 C12 1.384(12) .
C11 H11 0.9500 .
C12 C13 1.404(11) .
C12 H12 0.9500 .
C13 C14 1.443(12) .
C14 H14 0.9500 .
C15 C16 1.379(11) .
C15 C20 1.418(10) .
C16 C17 1.392(12) .
C16 H16 0.9500 .
C17 C18 1.367(11) .
C17 H17 0.9500 .
C18 C19 1.389(11) .
C18 H18 0.9500 .
C19 C20 1.391(12) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C22 1.391(10) .
C21 C26 1.394(12) .
C22 C23 1.375(11) .
C22 H22 0.9500 .
C23 C24 1.362(13) .
C23 H23 0.9500 .
C24 C25 1.415(11) .
C24 H24 0.9500 .
C25 C26 1.391(11) .
C25 H25 0.9500 .
C26 H26 0.9500 .
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
Cl1 Ni1 S1 C1 -115.8(3) 3_755
Cl1 Ni1 S1 C1 64.2(3) .
S1 Ni1 S1 C1 -171(12) 3_755
P1 Ni1 S1 C1 152.4(3) 3_755
P1 Ni1 S1 C1 -27.6(3) .
Cl1 Ni1 S1 C3 138.5(3) 3_755
Cl1 Ni1 S1 C3 -41.5(3) .
S1 Ni1 S1 C3 83(12) 3_755
P1 Ni1 S1 C3 46.7(3) 3_755
P1 Ni1 S1 C3 -133.3(3) .
Cl1 Ni1 P1 C21 -26.1(4) 3_755
Cl1 Ni1 P1 C21 153.9(4) .
S1 Ni1 P1 C21 64.4(4) 3_755
S1 Ni1 P1 C21 -115.6(4) .
P1 Ni1 P1 C21 117(4) 3_755
Cl1 Ni1 P1 C15 -156.0(3) 3_755
Cl1 Ni1 P1 C15 24.0(3) .
S1 Ni1 P1 C15 -65.4(3) 3_755
S1 Ni1 P1 C15 114.6(3) .
P1 Ni1 P1 C15 -13(4) 3_755
Cl1 Ni1 P1 C2 89.5(3) 3_755
Cl1 Ni1 P1 C2 -90.5(3) .
S1 Ni1 P1 C2 -179.9(3) 3_755
S1 Ni1 P1 C2 0.1(3) .
P1 Ni1 P1 C2 -128(4) 3_755
C3 S1 C1 C2 170.4(6) .
Ni1 S1 C1 C2 59.5(6) .
S1 C1 C2 P1 -67.4(7) .
C21 P1 C2 C1 166.4(6) .
C15 P1 C2 C1 -88.3(6) .
Ni1 P1 C2 C1 36.4(6) .
C1 S1 C3 C4 62.9(8) .
Ni1 S1 C3 C4 166.3(6) .
S1 C3 C4 C5 60.4(10) .
C3 C4 C5 C14 28.1(13) .
C3 C4 C5 C6 -153.4(9) .
C14 C5 C6 C7 -1.5(14) .
C4 C5 C6 C7 180.0(9) .
C5 C6 C7 C8 1.6(14) .
C6 C7 C8 C13 0.3(13) .
C6 C7 C8 C9 179.5(8) .
C13 C8 C9 C10 -1.3(13) .
C7 C8 C9 C10 179.5(8) .
C8 C9 C10 C11 1.1(14) .
C9 C10 C11 C12 -0.8(14) .
C10 C11 C12 C13 0.7(14) .
C11 C12 C13 C8 -0.9(13) .
C11 C12 C13 C14 -178.1(8) .
C9 C8 C13 C12 1.2(12) .
C7 C8 C13 C12 -179.6(8) .
C9 C8 C13 C14 178.5(8) .
C7 C8 C13 C14 -2.3(12) .
C6 C5 C14 C13 -0.5(13) .
C4 C5 C14 C13 177.9(8) .
C12 C13 C14 C5 179.6(8) .
C8 C13 C14 C5 2.4(13) .
C21 P1 C15 C16 -108.4(8) .
C2 P1 C15 C16 143.6(8) .
Ni1 P1 C15 C16 31.6(9) .
C21 P1 C15 C20 67.3(8) .
C2 P1 C15 C20 -40.8(8) .
Ni1 P1 C15 C20 -152.8(7) .
C20 C15 C16 C17 -0.2(13) .
P1 C15 C16 C17 175.5(7) .
C15 C16 C17 C18 -0.1(13) .
C16 C17 C18 C19 0.0(14) .
C17 C18 C19 C20 0.5(14) .
C18 C19 C20 C15 -0.8(14) .
C16 C15 C20 C19 0.7(14) .
P1 C15 C20 C19 -175.1(7) .
C15 P1 C21 C22 -157.0(6) .
C2 P1 C21 C22 -48.1(7) .
Ni1 P1 C21 C22 65.9(7) .
C15 P1 C21 C26 29.5(6) .
C2 P1 C21 C26 138.5(6) .
Ni1 P1 C21 C26 -107.6(5) .
C26 C21 C22 C23 -3.2(11) .
P1 C21 C22 C23 -176.8(6) .
C21 C22 C23 C24 3.7(12) .
C22 C23 C24 C25 -1.4(12) .
C23 C24 C25 C26 -1.2(11) .
C24 C25 C26 C21 1.7(11) .
C22 C21 C26 C25 0.5(10) .
P1 C21 C26 C25 174.3(5) .
