#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:49:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/76/7047630.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_7047630
loop_
_publ_author_name
'Škoch, Karel'
'Císařová, Ivana'
'Uhlík, Filip'
'Štěpnička, Petr'
_publ_section_title
;
 Comparing the reactivity of isomeric phosphinoferrocene nitrile and
 isocyanide in Pd(ii) complexes: synthesis of simple coordination
 compounds vs. preparation of P-chelated insertion products and
 Fischer-type carbenes.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16082
_journal_page_last               16101
_journal_paper_doi               10.1039/c8dt03564d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C52 H46 Cl2 Fe2 N2 P2 Pd2, 2(C H Cl3)'
_chemical_formula_sum            'C54 H48 Cl8 Fe2 N2 P2 Pd2'
_chemical_formula_weight         1394.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                99.123(3)
_cell_angle_beta                 103.877(3)
_cell_angle_gamma                112.080(2)
_cell_formula_units_Z            1
_cell_length_a                   9.4504(7)
_cell_length_b                   10.7329(8)
_cell_length_c                   15.2782(12)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.41
_cell_volume                     1339.77(18)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.4'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'PLATON (Spek, 2016)'
_computing_publication_material  'PLATON (Spek, 2016)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.101
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.492
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+6.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4273
_reflns_number_total             5287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03564d6.cif
_cod_data_source_block           mo_ks808
_cod_depositor_comments
'Adding full bibliography for 7047627--7047638.cif.'
_cod_database_code               7047630
_shelx_shelxl_version_number     2014/7
_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_min   0.718
_shelx_estimated_absorpt_t_max   0.920
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.87146(4) 0.46155(4) 0.88342(2) 0.01715(11) Uani 1 1 d . . . . .
P P 0.60780(13) 0.36046(12) 0.79760(8) 0.0163(2) Uani 1 1 d . . . . .
Fe Fe 0.65789(7) 0.69305(7) 0.83282(4) 0.01753(16) Uani 1 1 d . . . . .
Cl1 Cl 1.15570(12) 0.59545(13) 0.96996(8) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.9200(4) 0.6333(4) 0.7548(3) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.8664(5) 0.7246(5) 0.7981(3) 0.0220(10) Uani 1 1 d . . . . .
C2 C 0.9049(5) 0.7899(5) 0.8968(3) 0.0198(9) Uani 1 1 d . . . . .
H2 H 0.963569 0.770896 0.948732 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8367(6) 0.8887(5) 0.9004(4) 0.0278(11) Uani 1 1 d . . . . .
H3 H 0.844135 0.948553 0.955932 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7565(6) 0.8826(5) 0.8076(4) 0.0286(11) Uani 1 1 d . . . . .
H4 H 0.700076 0.936705 0.790564 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7745(6) 0.7818(5) 0.7440(4) 0.0254(11) Uani 1 1 d . . . . .
H5 H 0.732796 0.757109 0.677497 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5298(5) 0.4865(5) 0.8203(3) 0.0185(9) Uani 1 1 d . . . . .
C7 C 0.5695(5) 0.5696(5) 0.9138(3) 0.0211(10) Uani 1 1 d . . . . .
H7 H 0.631646 0.561970 0.969897 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4992(6) 0.6653(5) 0.9074(4) 0.0246(11) Uani 1 1 d . . . . .
H8 H 0.505674 0.732479 0.958757 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4182(6) 0.6438(5) 0.8122(4) 0.0253(11) Uani 1 1 d . . . . .
H9 H 0.362277 0.695131 0.788683 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4338(5) 0.5322(5) 0.7566(3) 0.0223(10) Uani 1 1 d . . . . .
H10 H 0.389269 0.495327 0.690286 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9220(5) 0.5241(5) 0.7756(3) 0.0202(10) Uani 1 1 d . . . . .
C12 C 0.5379(5) 0.2922(5) 0.6700(3) 0.0209(10) Uani 1 1 d . . . . .
C13 C 0.5708(6) 0.3811(6) 0.6129(4) 0.0286(11) Uani 1 1 d . . . . .
H13 H 0.625990 0.479491 0.640039 0.034 Uiso 1 1 calc R U . . .
C14 C 0.5229(6) 0.3262(6) 0.5156(3) 0.0294(12) Uani 1 1 d . . . . .
H14 H 0.546831 0.386985 0.476871 0.035 Uiso 1 1 calc R U . . .
C15 C 0.4405(6) 0.1830(6) 0.4763(4) 0.0312(12) Uani 1 1 d . . . . .
H15 H 0.408319 0.145292 0.410319 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4052(7) 0.0958(6) 0.5315(4) 0.0346(12) Uani 1 1 d . . . . .
H16 H 0.347147 -0.002312 0.503826 0.042 Uiso 1 1 calc R U . . .
C17 C 0.4535(6) 0.1493(5) 0.6282(3) 0.0276(11) Uani 1 1 d . . . . .
H17 H 0.428376 0.087324 0.666033 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4898(5) 0.2121(5) 0.8333(3) 0.0203(10) Uani 1 1 d . . . . .
C19 C 0.3299(6) 0.1803(6) 0.8268(4) 0.0277(11) Uani 1 1 d . . . . .
H19 H 0.282937 0.240089 0.807980 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2393(6) 0.0600(6) 0.8484(4) 0.0338(13) Uani 1 1 d . . . . .
H20 H 0.129532 0.036748 0.842988 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3091(6) -0.0257(5) 0.8776(3) 0.0240(10) Uani 1 1 d . . . . .
H21 H 0.247848 -0.105932 0.893946 0.029 Uiso 1 1 calc R U . . .
C22 C 0.4659(6) 0.0049(5) 0.8830(4) 0.0293(11) Uani 1 1 d . . . . .
H22 H 0.511972 -0.055809 0.901071 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5576(6) 0.1248(5) 0.8620(3) 0.0229(10) Uani 1 1 d . . . . .
H23 H 0.667136 0.147085 0.867395 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9846(6) 0.4402(5) 0.7198(4) 0.0277(11) Uani 1 1 d . . . . .
H31A H 0.913205 0.404543 0.653990 0.033 Uiso 0.694(9) 1 d R U P A .
H31B H 1.093395 0.504625 0.721146 0.033 Uiso 0.694(9) 1 d R U P . .
H31C H 0.995238 0.477040 0.665097 0.033 Uiso 0.306(9) 1 d R U P . .
H31D H 1.095215 0.462072 0.759295 0.033 Uiso 0.306(9) 1 d R U P . .
C32 C 0.9978(10) 0.3225(9) 0.7505(6) 0.0323(16) Uani 0.694(9) 1 d . U P A 1
H32 H 1.071191 0.343138 0.811250 0.039 Uiso 0.694(9) 1 d R U P A 1
C33 C 0.9173(15) 0.1890(13) 0.7017(7) 0.046(3) Uani 0.694(9) 1 d . U P A 1
H33A H 0.842545 0.163388 0.640636 0.055 Uiso 0.694(9) 1 d R U P A 1
H33B H 0.933917 0.118927 0.727827 0.055 Uiso 0.694(9) 1 d R U P A 1
C32A C 0.899(2) 0.2892(19) 0.6849(13) 0.0323(16) Uani 0.306(9) 1 d . U P A 2
H32A H 0.818788 0.248910 0.624595 0.039 Uiso 0.306(9) 1 d R U P A 2
C33A C 0.929(4) 0.202(3) 0.736(2) 0.046(3) Uani 0.306(9) 1 d . U P A 2
H33C H 1.009334 0.240524 0.796596 0.055 Uiso 0.306(9) 1 d R U P A 2
H33D H 0.871126 0.103009 0.711275 0.055 Uiso 0.306(9) 1 d R U P A 2
C1S C 1.0296(6) 0.7537(6) 0.5937(4) 0.0344(13) Uani 1 1 d . . . . .
H1S H 1.009934 0.734965 0.652834 0.041 Uiso 1 1 calc R U . . .
Cl1S Cl 1.22099(19) 0.76204(18) 0.59827(13) 0.0520(4) Uani 1 1 d . . . . .
Cl2S Cl 1.0240(2) 0.91310(19) 0.58766(15) 0.0590(5) Uani 1 1 d . . . . .
Cl3S Cl 0.8792(2) 0.6166(2) 0.49956(15) 0.0774(6) Uani 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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
C11 Pd P 88.88(13) .
C11 Pd Cl1 86.64(13) .
P Pd Cl1 172.98(5) .
C11 Pd Cl1 172.65(13) 2_767
P Pd Cl1 98.27(4) 2_767
Cl1 Pd Cl1 86.08(4) 2_767
C6 P C18 105.2(2) .
C6 P C12 105.6(2) .
C18 P C12 102.6(2) .
C6 P Pd 107.26(15) .
C18 P Pd 112.78(15) .
C12 P Pd 122.06(14) .
C3 Fe C4 40.7(2) .
C3 Fe C6 154.1(2) .
C4 Fe C6 164.7(2) .
C3 Fe C7 117.3(2) .
C4 Fe C7 152.3(2) .
C6 Fe C7 41.24(18) .
C3 Fe C9 122.7(2) .
C4 Fe C9 106.9(2) .
C6 Fe C9 68.65(19) .
C7 Fe C9 68.2(2) .
C3 Fe C8 104.3(2) .
C4 Fe C8 118.0(2) .
C6 Fe C8 68.65(19) .
C7 Fe C8 40.59(19) .
C9 Fe C8 40.1(2) .
C3 Fe C2 40.99(19) .
C4 Fe C2 69.0(2) .
C6 Fe C2 120.50(18) .
C7 Fe C2 105.48(19) .
C9 Fe C2 159.23(19) .
C8 Fe C2 122.50(19) .
C3 Fe C10 161.2(2) .
C4 Fe C10 126.1(2) .
C6 Fe C10 41.14(19) .
C7 Fe C10 69.03(19) .
C9 Fe C10 40.71(19) .
C8 Fe C10 68.3(2) .
C2 Fe C10 157.54(19) .
C3 Fe C5 68.3(2) .
C4 Fe C5 40.5(2) .
C6 Fe C5 128.42(19) .
C7 Fe C5 164.7(2) .
C9 Fe C5 122.1(2) .
C8 Fe C5 154.5(2) .
C2 Fe C5 68.79(19) .
C10 Fe C5 110.6(2) .
C3 Fe C1 68.2(2) .
C4 Fe C1 67.92(19) .
C6 Fe C1 110.37(18) .
C7 Fe C1 126.54(19) .
C9 Fe C1 158.0(2) .
C8 Fe C1 161.7(2) .
C2 Fe C1 41.03(18) .
C10 Fe C1 123.87(19) .
C5 Fe C1 40.13(19) .
Pd Cl1 Pd 93.92(4) 2_767
C11 N1 C1 126.8(4) .
N1 C1 C5 120.9(4) .
N1 C1 C2 130.2(4) .
C5 C1 C2 108.5(4) .
N1 C1 Fe 133.3(3) .
C5 C1 Fe 69.6(3) .
C2 C1 Fe 68.7(2) .
C3 C2 C1 106.3(4) .
C3 C2 Fe 68.5(3) .
C1 C2 Fe 70.3(2) .
C3 C2 H2 126.9 .
C1 C2 H2 126.9 .
Fe C2 H2 125.9 .
C4 C3 C2 108.9(4) .
C4 C3 Fe 69.8(3) .
C2 C3 Fe 70.5(3) .
C4 C3 H3 125.5 .
C2 C3 H3 125.5 .
Fe C3 H3 125.8 .
C3 C4 C5 108.6(5) .
C3 C4 Fe 69.5(3) .
C5 C4 Fe 71.1(3) .
C3 C4 H4 125.7 .
C5 C4 H4 125.7 .
Fe C4 H4 125.2 .
C4 C5 C1 107.7(4) .
C4 C5 Fe 68.4(3) .
C1 C5 Fe 70.3(3) .
C4 C5 H5 126.1 .
C1 C5 H5 126.1 .
Fe C5 H5 126.8 .
C7 C6 C10 107.8(4) .
C7 C6 P 121.6(3) .
C10 C6 P 130.5(4) .
C7 C6 Fe 69.5(3) .
C10 C6 Fe 70.3(3) .
P C6 Fe 122.1(2) .
C8 C7 C6 107.8(4) .
C8 C7 Fe 70.3(3) .
C6 C7 Fe 69.3(2) .
C8 C7 H7 126.1 .
C6 C7 H7 126.1 .
Fe C7 H7 125.9 .
C9 C8 C7 108.5(4) .
C9 C8 Fe 69.8(3) .
C7 C8 Fe 69.1(2) .
C9 C8 H8 125.8 .
C7 C8 H8 125.8 .
Fe C8 H8 126.9 .
C8 C9 C10 109.0(4) .
C8 C9 Fe 70.1(3) .
C10 C9 Fe 70.0(3) .
C8 C9 H9 125.5 .
C10 C9 H9 125.5 .
Fe C9 H9 126.0 .
C9 C10 C6 106.9(4) .
C9 C10 Fe 69.3(3) .
C6 C10 Fe 68.5(3) .
C9 C10 H10 126.6 .
C6 C10 H10 126.6 .
Fe C10 H10 127.2 .
N1 C11 C31 118.3(4) .
N1 C11 Pd 125.9(3) .
C31 C11 Pd 115.5(3) .
C17 C12 C13 118.6(4) .
C17 C12 P 120.2(4) .
C13 C12 P 121.3(4) .
C12 C13 C14 120.3(5) .
C12 C13 H13 119.8 .
C14 C13 H13 119.8 .
C15 C14 C13 119.6(5) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C16 C15 C14 120.3(5) .
C16 C15 H15 119.8 .
C14 C15 H15 119.8 .
C15 C16 C17 120.5(5) .
C15 C16 H16 119.8 .
C17 C16 H16 119.8 .
C12 C17 C16 120.7(5) .
C12 C17 H17 119.7 .
C16 C17 H17 119.7 .
C23 C18 C19 119.7(4) .
C23 C18 P 119.2(3) .
C19 C18 P 120.9(4) .
C18 C19 C20 119.4(5) .
C18 C19 H19 120.3 .
C20 C19 H19 120.3 .
C21 C20 C19 120.1(5) .
C21 C20 H20 119.9 .
C19 C20 H20 119.9 .
C22 C21 C20 120.4(5) .
C22 C21 H21 119.8 .
C20 C21 H21 119.8 .
C21 C22 C23 120.0(5) .
C21 C22 H22 120.0 .
C23 C22 H22 120.0 .
C18 C23 C22 120.3(4) .
C18 C23 H23 119.8 .
C22 C23 H23 119.8 .
C32A C31 C11 121.3(8) .
C32 C31 C11 116.8(5) .
C32A C31 H31A 65.0 .
C32 C31 H31A 108.0 .
C11 C31 H31A 108.3 .
C32A C31 H31B 130.1 .
C32 C31 H31B 107.9 .
C11 C31 H31B 108.1 .
H31A C31 H31B 107.4 .
C32A C31 H31C 107.2 .
C32 C31 H31C 135.9 .
C11 C31 H31C 106.9 .
H31A C31 H31C 49.2 .
H31B C31 H31C 61.0 .
C32A C31 H31D 106.8 .
C32 C31 H31D 66.6 .
C11 C31 H31D 107.1 .
H31A C31 H31D 141.9 .
H31B C31 H31D 47.3 .
H31C C31 H31D 106.7 .
C33 C32 C31 126.2(9) .
C33 C32 H31D 151.5 .
C31 C32 H31D 40.6 .
C33 C32 H32 116.8 .
C31 C32 H32 116.9 .
H31D C32 H32 82.4 .
C32 C33 H33A 119.8 .
C32 C33 H33B 120.2 .
H33A C33 H33B 120.0 .
C33A C32A C31 122.4(19) .
C33A C32A H31A 162.4 .
C31 C32A H31A 40.9 .
C33A C32A H32A 118.8 .
C31 C32A H32A 118.8 .
H31A C32A H32A 78.2 .
C32A C33A H33C 119.7 .
C32A C33A H33D 120.3 .
H33C C33A H33D 120.0 .
Cl3S C1S Cl2S 111.3(3) .
Cl3S C1S Cl1S 110.4(3) .
Cl2S C1S Cl1S 110.7(3) .
Cl3S C1S H1S 108.1 .
Cl2S C1S H1S 108.1 .
Cl1S C1S H1S 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C11 1.970(5) .
Pd P 2.2482(11) .
Pd Cl1 2.4126(11) .
Pd Cl1 2.4598(11) 2_767
P C6 1.793(5) .
P C18 1.819(5) .
P C12 1.828(5) .
Fe C3 2.035(5) .
Fe C4 2.038(5) .
Fe C6 2.038(5) .
Fe C7 2.042(4) .
Fe C9 2.053(5) .
Fe C8 2.057(4) .
Fe C2 2.060(4) .
Fe C10 2.062(5) .
Fe C5 2.074(5) .
Fe C1 2.082(4) .
N1 C11 1.267(6) .
N1 C1 1.408(6) .
C1 C5 1.426(7) .
C1 C2 1.452(7) .
C2 C3 1.434(7) .
C2 H2 0.9500 .
C3 C4 1.417(8) .
C3 H3 0.9500 .
C4 C5 1.424(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.437(6) .
C6 C10 1.441(7) .
C7 C8 1.422(7) .
C7 H7 0.9500 .
C8 C9 1.408(7) .
C8 H8 0.9500 .
C9 C10 1.431(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C31 1.511(6) .
C12 C17 1.386(7) .
C12 C13 1.393(7) .
C13 C14 1.399(7) .
C13 H13 0.9500 .
C14 C15 1.384(8) .
C14 H14 0.9500 .
C15 C16 1.360(8) .
C15 H15 0.9500 .
C16 C17 1.389(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C23 1.388(7) .
C18 C19 1.393(6) .
C19 C20 1.395(7) .
C19 H19 0.9500 .
C20 C21 1.388(8) .
C20 H20 0.9500 .
C21 C22 1.370(7) .
C21 H21 0.9500 .
C22 C23 1.391(7) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C31 C32A 1.449(19) .
C31 C32 1.452(10) .
C31 H31A 0.9855 .
C31 H31B 0.9932 .
C31 H31C 0.9900 .
C31 H31D 0.9900 .
C32 C33 1.326(15) .
C32 H32 0.9500 .
C33 H33A 0.9500 .
C33 H33B 0.9500 .
C32A C33A 1.38(4) .
C32A H32A 0.9500 .
C33A H33C 0.9500 .
C33A H33D 0.9500 .
C1S Cl3S 1.741(6) .
C1S Cl2S 1.748(6) .
C1S Cl1S 1.761(6) .
C1S H1S 1.0000 .
