#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330623.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_4330623
loop_
_publ_author_name
'Ilya M. Sluch'
'Anthea J. Miranda'
'Oussama Elbjeirami'
'Mohammad A. Omary'
'LeGrande M. Slaughter'
_publ_section_title
;
 Interplay of Metallophilic Interactions, π-π Stacking, and Ligand
 Substituent Effects in the Structures and Luminescence Properties of
 Neutral PtII and PdII Aryl Isocyanide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10728
_journal_page_last               10746
_journal_paper_doi               10.1021/ic301104a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C16 H14 Cl2 N2 O2 Pd'
_chemical_formula_sum            'C16 H14 Cl2 N2 O2 Pd'
_chemical_formula_weight         443.59
_chemical_name_common
'Bis(p-methoxyphenylisocyanide) palladium dichloride'
_chemical_name_systematic
cis-Dichlorobis(4-methoxyphenylisocyanide)palladium(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.317(1)
_cell_angle_beta                 104.314(1)
_cell_angle_gamma                118.329(1)
_cell_formula_units_Z            4
_cell_length_a                   12.2899(3)
_cell_length_b                   12.3550(3)
_cell_length_c                   14.1451(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      3.39
_cell_volume                     1765.61(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (XP)'
_computing_publication_material  'Bruker SHELXTL (XCIF)'
_computing_structure_refinement  'Bruker SHELXTL (XL)'
_computing_structure_solution    'Bruker SHELXTL (XS)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25068
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        N/A
_diffrn_standards_interval_count N/A
_diffrn_standards_interval_time  N/A
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.9475
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       rod
_exptl_crystal_F_000             880
_exptl_crystal_recrystallization_method
'slow diffusion of n-hexane into dichloromethane soln'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0214P)²+0.7244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                7194
_reflns_number_total             8490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301104a_si_002_13.cif
_cod_data_source_block           cmplx10a
_cod_original_cell_volume        1765.62(8)
_cod_database_code               4330623
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pd1 Pd 0.634403(13) 0.491916(13) 0.491826(10) 0.01766(4) Uani 1 1 d .
Cl1 Cl 0.73603(5) 0.65708(5) 0.42175(4) 0.02694(11) Uani 1 1 d .
Cl2 Cl 0.47783(5) 0.35455(5) 0.33765(4) 0.02613(11) Uani 1 1 d .
C1 C 0.76548(19) 0.61159(18) 0.61784(15) 0.0220(4) Uani 1 1 d .
N1 N 0.84437(16) 0.68986(16) 0.68919(13) 0.0239(4) Uani 1 1 d .
C2 C 0.56541(18) 0.35841(18) 0.56004(14) 0.0210(4) Uani 1 1 d .
N2 N 0.53341(16) 0.28398(15) 0.60462(12) 0.0217(3) Uani 1 1 d .
C11 C 0.93847(18) 0.79261(18) 0.77330(15) 0.0219(4) Uani 1 1 d .
C12 C 0.9674(2) 0.77281(19) 0.86818(16) 0.0268(4) Uani 1 1 d .
H12 H 0.9265 0.6889 0.8765 0.032 Uiso 1 1 calc R
C13 C 1.0568(2) 0.87647(19) 0.95104(15) 0.0257(4) Uani 1 1 d .
H13 H 1.0786 0.8640 1.0166 0.031 Uiso 1 1 calc R
C14 C 1.11430(18) 0.99867(18) 0.93798(15) 0.0227(4) Uani 1 1 d .
C15 C 1.0845(2) 1.01737(19) 0.84132(16) 0.0269(4) Uani 1 1 d .
H15 H 1.1243 1.1011 0.8327 0.032 Uiso 1 1 calc R
C16 C 0.9975(2) 0.91422(19) 0.75896(15) 0.0258(4) Uani 1 1 d .
H16 H 0.9779 0.9259 0.6929 0.031 Uiso 1 1 calc R
O1 O 1.20168(14) 1.10676(13) 1.01416(11) 0.0297(3) Uani 1 1 d .
C17 C 1.2465(2) 1.0932(2) 1.11266(16) 0.0363(5) Uani 1 1 d .
H17A H 1.1711 1.0468 1.1346 0.054 Uiso 1 1 calc R
H17B H 1.3078 1.1778 1.1603 0.054 Uiso 1 1 calc R
H17C H 1.2913 1.0457 1.1108 0.054 Uiso 1 1 calc R
C21 C 0.50692(19) 0.19773(18) 0.66479(14) 0.0218(4) Uani 1 1 d .
C22 C 0.39127(19) 0.14836(18) 0.68615(15) 0.0224(4) Uani 1 1 d .
H22 H 0.3274 0.1691 0.6575 0.027 Uiso 1 1 calc R
C23 C 0.3696(2) 0.06837(19) 0.74972(16) 0.0252(4) Uani 1 1 d .
H23 H 0.2905 0.0338 0.7649 0.030 Uiso 1 1 calc R
C24 C 0.4641(2) 0.03885(19) 0.79125(16) 0.0260(4) Uani 1 1 d .
C25 C 0.5795(2) 0.0893(2) 0.76873(16) 0.0276(4) Uani 1 1 d .
H25 H 0.6437 0.0688 0.7972 0.033 Uiso 1 1 calc R
C26 C 0.6019(2) 0.16893(19) 0.70533(15) 0.0250(4) Uani 1 1 d .
H26 H 0.6807 0.2033 0.6898 0.030 Uiso 1 1 calc R
O2 O 0.45282(16) -0.03882(16) 0.85433(13) 0.0361(4) Uani 1 1 d .
C27 C 0.3399(2) -0.0853(2) 0.8853(2) 0.0412(6) Uani 1 1 d .
H27A H 0.3380 -0.0131 0.9194 0.062 Uiso 1 1 calc R
H27B H 0.3443 -0.1374 0.9319 0.062 Uiso 1 1 calc R
H27C H 0.2600 -0.1374 0.8257 0.062 Uiso 1 1 calc R
Pd2 Pd 0.940421(14) 0.578582(14) 0.239405(11) 0.01922(4) Uani 1 1 d .
Cl3 Cl 1.02534(5) 0.73937(5) 0.16134(4) 0.03114(12) Uani 1 1 d .
Cl4 Cl 1.11832(5) 0.55300(5) 0.26925(5) 0.03254(12) Uani 1 1 d .
C3 C 0.78310(19) 0.58788(19) 0.20320(15) 0.0241(4) Uani 1 1 d .
N3 N 0.69082(16) 0.59319(16) 0.17256(13) 0.0250(4) Uani 1 1 d .
C4 C 0.87659(19) 0.45067(19) 0.31121(16) 0.0242(4) Uani 1 1 d .
N4 N 0.84828(16) 0.37750(16) 0.35740(13) 0.0262(4) Uani 1 1 d .
C31 C 0.58424(18) 0.60725(18) 0.12876(15) 0.0217(4) Uani 1 1 d .
C32 C 0.47704(19) 0.55969(18) 0.16125(15) 0.0232(4) Uani 1 1 d .
H32 H 0.4747 0.5175 0.2136 0.028 Uiso 1 1 calc R
C33 C 0.37288(18) 0.57474(18) 0.11602(15) 0.0222(4) Uani 1 1 d .
H33 H 0.2981 0.5420 0.1368 0.027 Uiso 1 1 calc R
C34 C 0.37852(18) 0.63768(18) 0.04038(15) 0.0215(4) Uani 1 1 d .
C35 C 0.48816(19) 0.68540(19) 0.00888(15) 0.0241(4) Uani 1 1 d .
H35 H 0.4915 0.7285 -0.0429 0.029 Uiso 1 1 calc R
C36 C 0.59090(19) 0.66981(18) 0.05291(15) 0.0231(4) Uani 1 1 d .
H36 H 0.6654 0.7014 0.0317 0.028 Uiso 1 1 calc R
O3 O 0.28263(13) 0.65784(14) -0.00915(11) 0.0279(3) Uani 1 1 d .
C37 C 0.1662(2) 0.6087(2) 0.01737(17) 0.0312(5) Uani 1 1 d .
H37A H 0.1235 0.5158 0.0044 0.047 Uiso 1 1 calc R
H37B H 0.1057 0.6299 -0.0235 0.047 Uiso 1 1 calc R
H37C H 0.1897 0.6468 0.0893 0.047 Uiso 1 1 calc R
C41 C 0.8122(2) 0.28603(18) 0.41248(15) 0.0240(4) Uani 1 1 d .
C42 C 0.90370(19) 0.2604(2) 0.46637(16) 0.0266(4) Uani 1 1 d .
H42 H 0.9920 0.3059 0.4676 0.032 Uiso 1 1 calc R
C43 C 0.86550(19) 0.16792(19) 0.51851(16) 0.0256(4) Uani 1 1 d .
H43 H 0.9272 0.1491 0.5557 0.031 Uiso 1 1 calc R
C44 C 0.73545(19) 0.10266(18) 0.51592(15) 0.0226(4) Uani 1 1 d .
C45 C 0.64553(19) 0.13136(19) 0.46287(15) 0.0236(4) Uani 1 1 d .
H45 H 0.5577 0.0877 0.4628 0.028 Uiso 1 1 calc R
C46 C 0.68272(19) 0.22250(18) 0.41046(15) 0.0226(4) Uani 1 1 d .
H46 H 0.6212 0.2417 0.3736 0.027 Uiso 1 1 calc R
O4 O 0.68562(14) 0.00790(13) 0.56206(11) 0.0273(3) Uani 1 1 d .
C47 C 0.7693(2) -0.0340(2) 0.61126(17) 0.0325(5) Uani 1 1 d .
H47A H 0.8017 -0.0617 0.5627 0.049 Uiso 1 1 calc R
H47B H 0.7197 -0.1054 0.6374 0.049 Uiso 1 1 calc R
H47C H 0.8440 0.0364 0.6674 0.049 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 0.0033 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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_3
C1 Pd1 C2 91.12(8) .
C1 Pd1 Cl1 84.43(6) .
C2 Pd1 Cl1 174.51(6) .
C1 Pd1 Cl2 177.78(6) .
C2 Pd1 Cl2 90.97(6) .
Cl1 Pd1 Cl2 93.531(19) .
C1 Pd1 Pd1 100.05(6) 2_666
C2 Pd1 Pd1 81.08(6) 2_666
Cl1 Pd1 Pd1 102.829(14) 2_666
Cl2 Pd1 Pd1 79.537(14) 2_666
N1 C1 Pd1 174.81(18) .
C1 N1 C11 175.3(2) .
N2 C2 Pd1 175.36(17) .
C2 N2 C21 174.49(19) .
C12 C11 C16 121.47(18) .
C12 C11 N1 120.26(18) .
C16 C11 N1 118.22(18) .
C11 C12 C13 119.32(19) .
C11 C12 H12 120.3 .
C13 C12 H12 120.3 .
C12 C13 C14 119.74(19) .
C12 C13 H13 120.1 .
C14 C13 H13 120.1 .
O1 C14 C13 124.48(18) .
O1 C14 C15 115.18(18) .
C13 C14 C15 120.35(18) .
C16 C15 C14 119.83(19) .
C16 C15 H15 120.1 .
C14 C15 H15 120.1 .
C15 C16 C11 119.27(19) .
C15 C16 H16 120.4 .
C11 C16 H16 120.4 .
C14 O1 C17 117.79(17) .
O1 C17 H17A 109.5 .
O1 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
O1 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C22 C21 C26 121.61(18) .
C22 C21 N2 120.05(18) .
C26 C21 N2 118.28(18) .
C21 C22 C23 119.32(18) .
C21 C22 H22 120.3 .
C23 C22 H22 120.3 .
C22 C23 C24 119.78(19) .
C22 C23 H23 120.1 .
C24 C23 H23 120.1 .
O2 C24 C25 115.34(18) .
O2 C24 C23 124.65(19) .
C25 C24 C23 120.01(19) .
C26 C25 C24 120.64(19) .
C26 C25 H25 119.7 .
C24 C25 H25 119.7 .
C25 C26 C21 118.65(19) .
C25 C26 H26 120.7 .
C21 C26 H26 120.7 .
C24 O2 C27 117.09(17) .
O2 C27 H27A 109.5 .
O2 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
O2 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C4 Pd2 C3 94.73(8) .
C4 Pd2 Cl4 85.12(6) .
C3 Pd2 Cl4 174.85(6) .
C4 Pd2 Cl3 176.98(6) .
C3 Pd2 Cl3 86.51(6) .
Cl4 Pd2 Cl3 93.880(19) .
N3 C3 Pd2 173.35(18) .
C3 N3 C31 174.0(2) .
N4 C4 Pd2 174.88(18) .
C4 N4 C41 179.0(2) .
C32 C31 C36 121.98(18) .
C32 C31 N3 120.32(18) .
C36 C31 N3 117.70(18) .
C31 C32 C33 118.88(19) .
C31 C32 H32 120.6 .
C33 C32 H32 120.6 .
C34 C33 C32 119.74(18) .
C34 C33 H33 120.1 .
C32 C33 H33 120.1 .
O3 C34 C33 124.85(18) .
O3 C34 C35 114.73(18) .
C33 C34 C35 120.42(18) .
C36 C35 C34 119.99(19) .
C36 C35 H35 120.0 .
C34 C35 H35 120.0 .
C35 C36 C31 118.99(18) .
C35 C36 H36 120.5 .
C31 C36 H36 120.5 .
C34 O3 C37 117.74(16) .
O3 C37 H37A 109.5 .
O3 C37 H37B 109.5 .
H37A C37 H37B 109.5 .
O3 C37 H37C 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C42 C41 C46 121.67(18) .
C42 C41 N4 120.23(18) .
C46 C41 N4 118.10(18) .
C41 C42 C43 119.39(18) .
C41 C42 H42 120.3 .
C43 C42 H42 120.3 .
C42 C43 C44 119.32(19) .
C42 C43 H43 120.3 .
C44 C43 H43 120.3 .
O4 C44 C45 114.87(17) .
O4 C44 C43 124.69(18) .
C45 C44 C43 120.44(18) .
C46 C45 C44 120.46(18) .
C46 C45 H45 119.8 .
C44 C45 H45 119.8 .
C45 C46 C41 118.71(18) .
C45 C46 H46 120.6 .
C41 C46 H46 120.6 .
C44 O4 C47 118.12(16) .
O4 C47 H47A 109.5 .
O4 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
O4 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.923(2) .
Pd1 C2 1.949(2) .
Pd1 Cl1 2.3119(5) .
Pd1 Cl2 2.3131(5) .
Pd1 Pd1 3.4643(3) 2_666
C1 N1 1.143(2) .
N1 C11 1.399(2) .
C2 N2 1.142(3) .
N2 C21 1.405(3) .
C11 C12 1.381(3) .
C11 C16 1.389(3) .
C12 C13 1.385(3) .
C12 H12 0.9500 .
C13 C14 1.388(3) .
C13 H13 0.9500 .
C14 O1 1.359(2) .
C14 C15 1.400(3) .
C15 C16 1.374(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
O1 C17 1.426(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C21 C22 1.383(3) .
C21 C26 1.388(3) .
C22 C23 1.386(3) .
C22 H22 0.9500 .
C23 C24 1.393(3) .
C23 H23 0.9500 .
C24 O2 1.364(2) .
C24 C25 1.389(3) .
C25 C26 1.381(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O2 C27 1.431(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
Pd2 C4 1.927(2) .
Pd2 C3 1.936(2) .
Pd2 Cl4 2.2993(5) .
Pd2 Cl3 2.3108(5) .
C3 N3 1.145(3) .
N3 C31 1.403(2) .
C4 N4 1.144(3) .
N4 C41 1.404(3) .
C31 C32 1.384(3) .
C31 C36 1.386(3) .
C32 C33 1.389(3) .
C32 H32 0.9500 .
C33 C34 1.387(3) .
C33 H33 0.9500 .
C34 O3 1.360(2) .
C34 C35 1.401(3) .
C35 C36 1.374(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O3 C37 1.431(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C41 C42 1.383(3) .
C41 C46 1.391(3) .
C42 C43 1.385(3) .
C42 H42 0.9500 .
C43 C44 1.396(3) .
C43 H43 0.9500 .
C44 O4 1.363(2) .
C44 C45 1.389(3) .
C45 C46 1.375(3) .
C45 H45 0.9500 .
C46 H46 0.9500 .
O4 C47 1.429(2) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
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
C16 C11 C12 C13 0.3(3)
N1 C11 C12 C13 -177.28(18)
C11 C12 C13 C14 1.0(3)
C12 C13 C14 O1 179.15(19)
C12 C13 C14 C15 -1.3(3)
O1 C14 C15 C16 179.80(18)
C13 C14 C15 C16 0.2(3)
C14 C15 C16 C11 1.1(3)
C12 C11 C16 C15 -1.4(3)
N1 C11 C16 C15 176.25(18)
C13 C14 O1 C17 6.0(3)
C15 C14 O1 C17 -173.59(19)
C26 C21 C22 C23 0.1(3)
N2 C21 C22 C23 -176.81(17)
C21 C22 C23 C24 0.1(3)
C22 C23 C24 O2 -179.84(19)
C22 C23 C24 C25 -0.2(3)
O2 C24 C25 C26 179.76(19)
C23 C24 C25 C26 0.0(3)
C24 C25 C26 C21 0.1(3)
C22 C21 C26 C25 -0.2(3)
N2 C21 C26 C25 176.76(18)
C25 C24 O2 C27 175.6(2)
C23 C24 O2 C27 -4.7(3)
C36 C31 C32 C33 0.3(3)
N3 C31 C32 C33 -179.74(17)
C31 C32 C33 C34 -0.6(3)
C32 C33 C34 O3 179.94(18)
C32 C33 C34 C35 0.4(3)
O3 C34 C35 C36 -179.48(17)
C33 C34 C35 C36 0.1(3)
C34 C35 C36 C31 -0.4(3)
C32 C31 C36 C35 0.2(3)
N3 C31 C36 C35 -179.77(17)
C33 C34 O3 C37 -1.1(3)
C35 C34 O3 C37 178.43(17)
C46 C41 C42 C43 1.0(3)
N4 C41 C42 C43 -178.64(19)
C41 C42 C43 C44 -0.2(3)
C42 C43 C44 O4 178.37(18)
C42 C43 C44 C45 -1.0(3)
O4 C44 C45 C46 -178.00(17)
C43 C44 C45 C46 1.4(3)
C44 C45 C46 C41 -0.6(3)
C42 C41 C46 C45 -0.6(3)
N4 C41 C46 C45 179.07(18)
C45 C44 O4 C47 175.09(17)
C43 C44 O4 C47 -4.3(3)
