##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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data_global
_audit_creation_method     'by CrystalStructure 3.8'
_journal_date_recd_electronic     2010-02-16
_journal_date_accepted     2010-02-19
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     m321
_journal_page_last     m321
_journal_paper_category     QM
_journal_coeditor_code     BT5195
_publ_contact_author_name     'Alexandra M Z Slawin'
_publ_contact_author_address
;
Dept of Chemistry
University of St Andrews
St Andrews
KY16 9ST
Scotland
;
_publ_contact_author_email     'amzs@st-and.ac.uk'
_publ_contact_author_fax     '44-1334-463384'
_publ_contact_author_phone     '44-1334-463861'
_publ_section_title
;
cis-Dichloridobis(dimethoxyphenylphosphine)palladium(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Slawin, Alexandra M. Z.'
;
Department of Chemistry
University of St Andrews
St Andrews KY16 9ST
Scotland
;
    'Waddell, Paul G.'
;
Department of Chemistry
University of St Andrews
St Andrews KY16 9ST
Scotland
;
    'Woollins, J. Derek'
;
Department of Chemistry
University of St Andrews
St Andrews KY16 9ST
Scotland
;
data_I
_chemical_name_systematic
;
cis-Dichloridobis(dimethoxyphenylphosphine)palladium(II)
;
_chemical_formula_moiety     'C16 H22 Cl2 O4 P2 Pd'
_chemical_formula_sum     'C16 H22 Cl2 O4 P2 Pd'
_chemical_formula_iupac     '[Pd Cl2 (C8 H11 O2 P1)2]'
_chemical_formula_weight     517.60
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 '+X,+Y,+Z'
    2 '-X,+Y,1/2-Z'
    3 '-X,-Y,-Z'
    4 '+X,-Y,1/2+Z'
    5 '1/2+X,1/2+Y,+Z'
    6 '1/2-X,1/2+Y,1/2-Z'
    7 '1/2-X,1/2-Y,-Z'
    8 '1/2+X,1/2-Y,1/2+Z'
_cell_length_a     10.876(7)
_cell_length_b     9.174(5)
_cell_length_c     20.722(13)
_cell_angle_alpha     90.0000
_cell_angle_beta     102.196(7)
_cell_angle_gamma     90.0000
_cell_volume     2021(2)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     2591
_cell_measurement_theta_min     2.9
_cell_measurement_theta_max     25.4
_cell_measurement_temperature     125.1
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.16
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.09
_exptl_crystal_density_diffrn     1.701
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1040.00
_exptl_absorpt_coefficient_mu     1.359
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_correction_T_min     0.8119
_exptl_absorpt_correction_T_max     0.8875
_diffrn_ambient_temperature     125.1
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type     'Rigaku Mercury CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     0.83
_diffrn_reflns_number     8406
_diffrn_reflns_av_R_equivalents     0.032
_diffrn_reflns_theta_max     24.99
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.956
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement was performed using all reflections. The weighted R-factor
(wR) and goodness of fit (S) are based on F². R-factor
(gt) are based on F. The threshold expression of F² > 2.0
σ(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     1775
_reflns_number_gt     1653
_reflns_threshold_expression     F²>2σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_gt     0.0230
_refine_ls_wR_factor_ref     0.0504
_refine_ls_goodness_of_fit_ref     1.088
_refine_ls_number_reflns     1775
_refine_ls_number_parameters     117
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0162P)²+4.8430P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.0010
_refine_diff_density_max     1.15
_refine_diff_density_min     -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
    'Cl' 'Cl' 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'O' 'O' 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'P' 'P' 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Pd' 'Pd' -0.999 1.007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection     'SCXmini (Rigaku/MSC, 2006)'
_computing_cell_refinement     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction     'PROCESS-AUTO (Rigaku, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'CrystalStructure (Rigaku/MSC, 2006)'
_computing_publication_material     'CrystalStructure (Rigaku/MSC, 2006)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Pd Pd1 0.0000 0.09671(3) 0.7500 0.01397(8) Uani d S 1.00 . .
    Cl Cl1 -0.09211(6) -0.08216(6) 0.67365(3) 0.02090(14) Uani d . 1.00 . .
    P P1 0.10038(6) 0.25152(7) 0.82618(3) 0.01521(14) Uani d . 1.00 . .
    O O1 0.24303(15) 0.21038(18) 0.85487(8) 0.0189(3) Uani d . 1.00 . .
    O O2 0.10272(16) 0.41579(17) 0.80284(8) 0.0199(3) Uani d . 1.00 . .
    C C1 0.0398(2) 0.2542(2) 0.90033(12) 0.0172(5) Uani d . 1.00 . .
    C C2 0.0988(2) 0.1823(2) 0.95758(12) 0.0220(5) Uani d . 1.00 . .
    C C3 0.0459(2) 0.1856(3) 1.01266(13) 0.0285(6) Uani d . 1.00 . .
    C C4 -0.0648(2) 0.2601(3) 1.01080(13) 0.0302(6) Uani d . 1.00 . .
    C C5 -0.1248(2) 0.3298(3) 0.95385(14) 0.0328(6) Uani d . 1.00 . .
    C C6 -0.0733(2) 0.3264(2) 0.89844(13) 0.0259(5) Uani d . 1.00 . .
    C C7 0.3242(2) 0.1770(3) 0.80984(14) 0.0278(6) Uani d . 1.00 . .
    C C8 0.1786(2) 0.5209(2) 0.84682(13) 0.0274(6) Uani d . 1.00 . .
    H H1 0.2993 0.0858 0.7883 0.033 Uiso c R 1.00 . .
    H H2 0.1736 0.1321 0.9588 0.026 Uiso c R 1.00 . .
    H H3 0.0851 0.1376 1.0510 0.034 Uiso c R 1.00 . .
    H H4 -0.0994 0.2634 1.0482 0.036 Uiso c R 1.00 . .
    H H5 -0.1999 0.3791 0.9528 0.039 Uiso c R 1.00 . .
    H H6 -0.1143 0.3724 0.8599 0.031 Uiso c R 1.00 . .
    H H7 0.4097 0.1704 0.8340 0.033 Uiso c R 1.00 . .
    H H8 0.3175 0.2528 0.7773 0.033 Uiso c R 1.00 . .
    H H9 0.1697 0.5038 0.8913 0.033 Uiso c R 1.00 . .
    H H10 0.1508 0.6179 0.8337 0.033 Uiso c R 1.00 . .
    H H11 0.2654 0.5103 0.8444 0.033 Uiso c R 1.00 . .
_geom_special_details
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Pd1 Cl1 . . 2.3515(16) yes
    Pd1 Cl1 . 2_556 2.3515(16) no
    Pd1 P1 . . 2.2300(16) yes
    Pd1 P1 . 2_556 2.2300(16) no
    P1 O1 . . 1.5853(16) no
    P1 O2 . . 1.5846(17) no
    P1 C1 . . 1.795(2) no
    O1 C7 . . 1.446(3) no
    O2 C8 . . 1.458(2) no
    C1 C2 . . 1.390(3) no
    C1 C6 . . 1.391(3) no
    C2 C3 . . 1.383(4) no
    C3 C4 . . 1.378(4) no
    C4 C5 . . 1.379(3) no
    C5 C6 . . 1.380(4) no
    C2 H2 . . 0.930 no
    C3 H3 . . 0.930 no
    C4 H4 . . 0.930 no
    C5 H5 . . 0.930 no
    C6 H6 . . 0.930 no
    C7 H1 . . 0.960 no
    C7 H7 . . 0.960 no
    C7 H8 . . 0.960 no
    C8 H9 . . 0.960 no
    C8 H10 . . 0.960 no
    C8 H11 . . 0.960 no
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    O1 C3 3.324(2) . 7_557 ?
    O2 C7 3.551(3) . 6_556 ?
    C3 O1 3.324(2) . 7_557 ?
    C3 C3 3.557(3) . 3_557 ?
    C7 O2 3.551(3) . 6_546 ?
    C7 C8 3.542(3) . 6_546 ?
    C8 C7 3.542(3) . 6_556 ?
    Cl1 H3 3.536 . 4_554 ?
    Cl1 H4 3.073 . 4_554 ?
    Cl1 H5 3.099 . 6_446 ?
    Cl1 H6 3.149 . 6_446 ?
    Cl1 H7 3.041 . 6_546 ?
    Cl1 H8 2.961 . 5_445 ?
    Cl1 H8 3.311 . 6_546 ?
    Cl1 H10 2.822 . 2_546 ?
    O1 H3 2.775 . 7_557 ?
    O1 H6 3.459 . 5_545 ?
    O2 H1 2.826 . 6_556 ?
    O2 H7 3.294 . 5_455 ?
    C2 H2 3.196 . 7_557 ?
    C2 H3 3.535 . 3_557 ?
    C2 H5 3.554 . 5_545 ?
    C3 H2 3.419 . 7_557 ?
    C3 H3 3.431 . 3_557 ?
    C3 H7 3.381 . 7_557 ?
    C4 H5 3.093 . 7_457 ?
    C4 H7 3.363 . 7_557 ?
    C4 H9 3.329 . 3_567 ?
    C5 H2 3.551 . 5_455 ?
    C5 H4 3.112 . 7_457 ?
    C5 H5 3.552 . 7_457 ?
    C6 H1 3.384 . 5_455 ?
    C6 H7 3.417 . 5_455 ?
    C6 H10 3.572 . 5_445 ?
    C6 H11 3.451 . 5_445 ?
    C7 H3 3.313 . 7_557 ?
    C7 H6 3.007 . 5_545 ?
    C7 H10 3.523 . 5_545 ?
    C7 H10 3.092 . 6_546 ?
    C7 H11 3.491 . 6_546 ?
    C8 H1 2.922 . 6_556 ?
    C8 H3 3.301 . 7_557 ?
    C8 H4 3.191 . 3_567 ?
    C8 H7 3.190 . 5_455 ?
    C8 H8 3.345 . 6_556 ?
    H1 O2 2.826 . 6_546 ?
    H1 C6 3.384 . 5_545 ?
    H1 C8 2.922 . 6_546 ?
    H1 H6 2.515 . 5_545 ?
    H1 H8 3.474 . 6_546 ?
    H1 H10 2.712 . 6_546 ?
    H1 H11 2.779 . 6_546 ?
    H2 C2 3.196 . 7_557 ?
    H2 C3 3.419 . 7_557 ?
    H2 C5 3.551 . 5_545 ?
    H2 H2 3.026 . 7_557 ?
    H2 H3 3.409 . 7_557 ?
    H2 H5 2.715 . 5_545 ?
    H2 H9 3.445 . 7_557 ?
    H3 Cl1 3.536 . 4_555 ?
    H3 O1 2.775 . 7_557 ?
    H3 C2 3.535 . 3_557 ?
    H3 C3 3.431 . 3_557 ?
    H3 C7 3.313 . 7_557 ?
    H3 C8 3.301 . 7_557 ?
    H3 H2 3.409 . 7_557 ?
    H3 H3 3.552 . 3_557 ?
    H3 H7 2.955 . 7_557 ?
    H3 H9 2.979 . 7_557 ?
    H3 H11 2.774 . 7_557 ?
    H4 Cl1 3.073 . 4_555 ?
    H4 C5 3.112 . 7_457 ?
    H4 C8 3.191 . 3_567 ?
    H4 H4 3.467 . 7_457 ?
    H4 H5 2.542 . 7_457 ?
    H4 H7 2.908 . 7_557 ?
    H4 H9 2.669 . 3_567 ?
    H4 H10 2.840 . 3_567 ?
    H5 Cl1 3.099 . 6_456 ?
    H5 C2 3.554 . 5_455 ?
    H5 C4 3.093 . 7_457 ?
    H5 C5 3.552 . 7_457 ?
    H5 H2 2.715 . 5_455 ?
    H5 H4 2.542 . 7_457 ?
    H5 H5 3.396 . 7_457 ?
    H5 H9 3.354 . 3_567 ?
    H5 H10 3.575 . 5_445 ?
    H6 Cl1 3.149 . 6_456 ?
    H6 O1 3.459 . 5_455 ?
    H6 C7 3.007 . 5_455 ?
    H6 H1 2.515 . 5_455 ?
    H6 H7 2.809 . 5_455 ?
    H6 H10 3.418 . 5_445 ?
    H6 H11 3.560 . 5_445 ?
    H7 Cl1 3.041 . 6_556 ?
    H7 O2 3.294 . 5_545 ?
    H7 C3 3.381 . 7_557 ?
    H7 C4 3.363 . 7_557 ?
    H7 C6 3.417 . 5_545 ?
    H7 C8 3.190 . 5_545 ?
    H7 H3 2.955 . 7_557 ?
    H7 H4 2.908 . 7_557 ?
    H7 H6 2.809 . 5_545 ?
    H7 H9 3.213 . 5_545 ?
    H7 H10 2.668 . 5_545 ?
    H7 H10 3.431 . 6_546 ?
    H8 Cl1 2.961 . 5_555 ?
    H8 Cl1 3.311 . 6_556 ?
    H8 C8 3.345 . 6_546 ?
    H8 H1 3.474 . 6_556 ?
    H8 H10 2.698 . 6_546 ?
    H8 H11 3.341 . 6_546 ?
    H9 C4 3.329 . 3_567 ?
    H9 H2 3.445 . 7_557 ?
    H9 H3 2.979 . 7_557 ?
    H9 H4 2.669 . 3_567 ?
    H9 H5 3.354 . 3_567 ?
    H9 H7 3.213 . 5_455 ?
    H10 Cl1 2.822 . 2_566 ?
    H10 C6 3.572 . 5_555 ?
    H10 C7 3.523 . 5_455 ?
    H10 C7 3.092 . 6_556 ?
    H10 H1 2.712 . 6_556 ?
    H10 H4 2.840 . 3_567 ?
    H10 H5 3.575 . 5_555 ?
    H10 H6 3.418 . 5_555 ?
    H10 H7 2.668 . 5_455 ?
    H10 H7 3.431 . 6_556 ?
    H10 H8 2.698 . 6_556 ?
    H11 C6 3.451 . 5_555 ?
    H11 C7 3.491 . 6_556 ?
    H11 H1 2.779 . 6_556 ?
    H11 H3 2.774 . 7_557 ?
    H11 H6 3.560 . 5_555 ?
    H11 H8 3.341 . 6_556 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cl1 Pd1 Cl1 . . 2_556 91.49(2) yes
    Cl1 Pd1 P1 . . . 174.86(2) yes
    Cl1 Pd1 P1 . . 2_556 83.85(2) yes
    Cl1 Pd1 P1 2_556 . . 83.85(2) no
    Cl1 Pd1 P1 2_556 . 2_556 174.86(2) no
    P1 Pd1 P1 . . 2_556 100.88(2) yes
    Pd1 P1 O1 . . . 114.07(6) no
    Pd1 P1 O2 . . . 115.26(6) no
    Pd1 P1 C1 . . . 113.66(7) no
    O1 P1 O2 . . . 105.27(9) no
    O1 P1 C1 . . . 100.91(10) no
    O2 P1 C1 . . . 106.30(10) no
    P1 O1 C7 . . . 119.39(14) no
    P1 O2 C8 . . . 118.82(14) no
    P1 C1 C2 . . . 122.50(19) no
    P1 C1 C6 . . . 117.70(18) no
    C2 C1 C6 . . . 119.7(2) no
    C1 C2 C3 . . . 119.8(2) no
    C2 C3 C4 . . . 120.1(2) no
    C3 C4 C5 . . . 120.4(2) no
    C4 C5 C6 . . . 120.0(2) no
    C1 C6 C5 . . . 119.9(2) no
    C1 C2 H2 . . . 120.1 no
    C3 C2 H2 . . . 120.1 no
    C2 C3 H3 . . . 120.0 no
    C4 C3 H3 . . . 120.0 no
    C3 C4 H4 . . . 119.8 no
    C5 C4 H4 . . . 119.8 no
    C4 C5 H5 . . . 120.0 no
    C6 C5 H5 . . . 120.0 no
    C1 C6 H6 . . . 120.0 no
    C5 C6 H6 . . . 120.0 no
    O1 C7 H1 . . . 109.5 no
    O1 C7 H7 . . . 109.5 no
    O1 C7 H8 . . . 109.5 no
    H1 C7 H7 . . . 109.5 no
    H1 C7 H8 . . . 109.5 no
    H7 C7 H8 . . . 109.5 no
    O2 C8 H9 . . . 109.5 no
    O2 C8 H10 . . . 109.5 no
    O2 C8 H11 . . . 109.5 no
    H9 C8 H10 . . . 109.5 no
    H9 C8 H11 . . . 109.5 no
    H10 C8 H11 . . . 109.5 no
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Cl1 Pd1 P1 O1 . . 2_556 2_556 47.02(7) ?
    Cl1 Pd1 P1 O2 . . 2_556 2_556 169.01(8) ?
    Cl1 Pd1 P1 C1 . . 2_556 2_556 -67.93(8) ?
    Cl1 Pd1 P1 O1 2_556 . . . 47.02(7) ?
    Cl1 Pd1 P1 O2 2_556 . . . 169.01(8) ?
    Cl1 Pd1 P1 C1 2_556 . . . -67.93(8) ?
    P1 Pd1 P1 O1 . . 2_556 2_556 -135.01(7) ?
    P1 Pd1 P1 O2 . . 2_556 2_556 -13.03(8) ?
    P1 Pd1 P1 C1 . . 2_556 2_556 110.03(8) ?
    P1 Pd1 P1 O1 2_556 . . . -135.01(7) ?
    P1 Pd1 P1 O2 2_556 . . . -13.03(8) ?
    P1 Pd1 P1 C1 2_556 . . . 110.03(8) ?
    Pd1 P1 O1 C7 . . . . 49.44(18) ?
    Pd1 P1 O2 C8 . . . . -172.89(16) ?
    Pd1 P1 C1 C2 . . . . 101.57(19) ?
    Pd1 P1 C1 C6 . . . . -75.6(2) ?
    O1 P1 O2 C8 . . . . -46.3(2) ?
    O2 P1 O1 C7 . . . . -77.89(18) ?
    O1 P1 C1 C2 . . . . -21.0(2) ?
    O1 P1 C1 C6 . . . . 161.81(18) ?
    C1 P1 O1 C7 . . . . 171.69(17) ?
    O2 P1 C1 C2 . . . . -130.59(19) ?
    O2 P1 C1 C6 . . . . 52.2(2) ?
    C1 P1 O2 C8 . . . . 60.2(2) ?
    P1 C1 C2 C3 . . . . -178.50(19) ?
    P1 C1 C6 C5 . . . . 179.1(2) ?
    C2 C1 C6 C5 . . . . 1.8(3) ?
    C6 C1 C2 C3 . . . . -1.3(3) ?
    C1 C2 C3 C4 . . . . -0.1(3) ?
    C2 C3 C4 C5 . . . . 1.0(4) ?
    C3 C4 C5 C6 . . . . -0.6(4) ?
    C4 C5 C6 C1 . . . . -0.8(4) ?
