#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/13/4311327.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_4311327
loop_
_publ_author_name
'Hiromi Ohi'
'Yoshimitsu Tachi'
'Shinobu Itoh'
_publ_section_title
;
 Supramolecular and Coordination Polymer Complexes Supported by a Tripodal
 Tripyridine Ligand Containing a 1,3,5-Triethylbenzene Spacer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4561
_journal_page_last               4563
_journal_paper_doi               10.1021/ic049468j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C66 H80 Cl6 N6 O2 Pd3 '
_chemical_formula_sum            'C66 H80 Cl6 N6 O2 Pd3'
_chemical_formula_weight         1521.32
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.38(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.102(5)
_cell_length_b                   31.41(1)
_cell_length_c                   16.268(3)
_cell_measurement_reflns_used    17321
_cell_measurement_temperature    161.1
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.1
_cell_volume                     7894(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9838
_diffrn_measured_fraction_theta_max 0.9838
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34160
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3096.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.18
_refine_diff_density_min         -0.66
_refine_ls_extinction_coef       -40(33)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.468
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4349
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 0.5000σ(Fo²) + 0.1000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2994
_reflns_number_total             8801
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic049468jsi20040426_042522_1.cif
_cod_data_source_block           '_[PdII3(L)2Cl6]_2H2O'
_cod_original_cell_volume        7893(3)
_cod_original_formula_sum        'C66 H80 Cl6 N6 O2 Pd3 '
_cod_database_code               4311327
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd(1) Pd 0.5000 0.1692 0.7500 0.0410(4) Uani 1.00 1 d . . .
Pd(2) Pd 0.7844 0.4513 0.7179 0.0439(3) Uani 1.00 1 d . . .
Cl(1) Cl 0.5322 0.1660 0.6212 0.057(1) Uani 1.00 1 d . . .
Cl(2) Cl 0.8835 0.4263 0.8386 0.061(1) Uani 1.00 1 d . . .
Cl(3) Cl 0.6993 0.4818 0.5953 0.059(1) Uani 1.00 1 d . . .
O(1) O 0.4141 0.0394 0.5868 0.106(4) Uani 1.00 1 d . . .
N(1) N 0.3720 0.1695 0.6904 0.041(3) Uani 1.00 1 d . . .
N(2) N 0.2457 0.4997 0.7141 0.049(3) Uani 1.00 1 d . . .
N(3) N 0.8124 0.4032 0.6466 0.044(3) Uani 1.00 1 d . . .
C(1) C 0.3957 0.3137 0.5947 0.035(3) Uani 1.00 1 d . . .
C(2) C 0.3483 0.3498 0.6038 0.033(3) Uani 1.00 1 d . . .
C(3) C 0.3770 0.3895 0.5873 0.038(3) Uani 1.00 1 d . . .
C(4) C 0.4541 0.3949 0.5682 0.039(3) Uani 1.00 1 d . . .
C(5) C 0.5069 0.3582 0.5672 0.044(4) Uani 1.00 1 d . . .
C(6) C 0.4763 0.3174 0.5828 0.037(3) Uani 1.00 1 d . . .
C(7) C 0.2609 0.3446 0.6263 0.047(4) Uani 1.00 1 d . . .
C(8) C 0.1809 0.3426 0.5479 0.049(4) Uani 1.00 1 d . . .
C(9) C 0.4838 0.4369 0.5433 0.048(4) Uani 1.00 1 d . . .
C(10) C 0.4634 0.4414 0.4480 0.063(5) Uani 1.00 1 d . . .
C(11) C 0.5290 0.2787 0.5734 0.048(4) Uani 1.00 1 d . . .
C(12) C 0.5108 0.2626 0.4822 0.061(4) Uani 1.00 1 d . . .
C(13) C 0.3568 0.2689 0.5956 0.048(4) Uani 1.00 1 d . . .
C(14) C 0.3666 0.2470 0.6837 0.039(3) Uani 1.00 1 d . . .
C(15) C 0.3237 0.2044 0.6717 0.041(4) Uani 1.00 1 d . . .
C(16) C 0.2356 0.2008 0.6357 0.055(4) Uani 1.00 1 d . . .
C(17) C 0.1982 0.1601 0.6196 0.061(4) Uani 1.00 1 d . . .
C(18) C 0.2477 0.1255 0.6387 0.057(4) Uani 1.00 1 d . . .
C(19) C 0.3336 0.1304 0.6746 0.062(5) Uani 1.00 1 d . . .
C(20) C 0.3240 0.4294 0.5944 0.046(4) Uani 1.00 1 d . . .
C(21) C 0.6460 0.4551 0.8248 0.042(3) Uani 1.00 1 d . . .
C(22) C 0.6930 0.4959 0.8287 0.048(4) Uani 1.00 1 d . . .
C(23) C 0.3236 0.5300 0.6257 0.055(4) Uani 1.00 1 d . . .
C(24) C 0.2762 0.5666 0.6185 0.078(5) Uani 1.00 1 d . . .
C(25) C 0.2133 0.5703 0.6598 0.084(6) Uani 1.00 1 d . . .
C(26) C 0.2029 0.5363 0.7089 0.069(5) Uani 1.00 1 d . . .
C(27) C 0.5956 0.3635 0.5514 0.043(3) Uani 1.00 1 d . . .
C(28) C 0.6698 0.3679 0.6297 0.046(4) Uani 1.00 1 d . . .
C(29) C 0.2438 0.3714 0.8877 0.047(4) Uani 1.00 1 d . . .
C(30) C 0.2211 0.3406 0.9417 0.062(4) Uani 1.00 1 d . . .
C(31) C 0.1423 0.3443 0.9594 0.067(5) Uani 1.00 1 d . . .
C(32) C 0.0861 0.3763 0.9236 0.069(5) Uani 1.00 1 d . . .
C(33) C 0.1108 0.4065 0.8698 0.058(4) Uani 1.00 1 d . . .
H(1) H 0.2629 0.3192 0.6586 0.058(4) Uiso 1.00 1 c . . .
H(2) H 0.2540 0.3683 0.6599 0.058(4) Uiso 1.00 1 c . . .
H(3) H 0.1865 0.3185 0.5145 0.058(4) Uiso 1.00 1 c . . .
H(4) H 0.1293 0.3401 0.5649 0.058(4) Uiso 1.00 1 c . . .
H(5) H 0.1786 0.3677 0.5149 0.058(4) Uiso 1.00 1 c . . .
H(6) H 0.4546 0.4588 0.5644 0.059(4) Uiso 1.00 1 c . . .
H(7) H 0.5445 0.4400 0.5676 0.059(4) Uiso 1.00 1 c . . .
H(8) H 0.4026 0.4385 0.4236 0.079(5) Uiso 1.00 1 c . . .
H(9) H 0.4816 0.4683 0.4330 0.079(5) Uiso 1.00 1 c . . .
H(10) H 0.4924 0.4195 0.4267 0.079(5) Uiso 1.00 1 c . . .
H(11) H 0.5888 0.2853 0.5948 0.057(4) Uiso 1.00 1 c . . .
H(12) H 0.5149 0.2565 0.6067 0.057(4) Uiso 1.00 1 c . . .
H(13) H 0.5250 0.2847 0.4485 0.073(5) Uiso 1.00 1 c . . .
H(14) H 0.5447 0.2382 0.4800 0.073(5) Uiso 1.00 1 c . . .
H(15) H 0.4512 0.2558 0.4605 0.073(5) Uiso 1.00 1 c . . .
H(16) H 0.3810 0.2506 0.5620 0.056(4) Uiso 1.00 1 c . . .
H(17) H 0.2962 0.2714 0.5699 0.056(4) Uiso 1.00 1 c . . .
H(18) H 0.4268 0.2438 0.7109 0.044(3) Uiso 1.00 1 c . . .
H(19) H 0.3415 0.2642 0.7184 0.044(3) Uiso 1.00 1 c . . .
H(20) H 0.2004 0.2256 0.6223 0.066(4) Uiso 1.00 1 c . . .
H(21) H 0.1374 0.1574 0.5952 0.071(5) Uiso 1.00 1 c . . .
H(22) H 0.2229 0.0980 0.6267 0.066(4) Uiso 1.00 1 c . . .
H(23) H 0.3688 0.1058 0.6905 0.072(5) Uiso 1.00 1 c . . .
H(24) H 0.3262 0.4481 0.5492 0.056(4) Uiso 1.00 1 c . . .
H(25) H 0.2657 0.4210 0.5876 0.056(4) Uiso 1.00 1 c . . .
H(26) H 0.6565 0.4385 0.7800 0.051(4) Uiso 1.00 1 c . . .
H(27) H 0.5856 0.4600 0.8134 0.051(4) Uiso 1.00 1 c . . .
H(28) H 0.3684 0.5280 0.5983 0.069(5) Uiso 1.00 1 c . . .
H(29) H 0.2860 0.5896 0.5844 0.097(6) Uiso 1.00 1 c . . .
H(30) H 0.1801 0.5956 0.6560 0.111(7) Uiso 1.00 1 c . . .
H(31) H 0.1614 0.5392 0.7400 0.092(6) Uiso 1.00 1 c . . .
H(32) H 0.5938 0.3885 0.5182 0.052(4) Uiso 1.00 1 c . . .
H(33) H 0.6059 0.3395 0.5201 0.052(4) Uiso 1.00 1 c . . .
H(34) H 0.6614 0.3928 0.6595 0.057(4) Uiso 1.00 1 c . . .
H(35) H 0.6698 0.3436 0.6644 0.057(4) Uiso 1.00 1 c . . .
H(36) H 0.2592 0.3177 0.9645 0.074(5) Uiso 1.00 1 c . . .
H(37) H 0.1283 0.3249 0.9983 0.085(5) Uiso 1.00 1 c . . .
H(38) H 0.0320 0.3789 0.9357 0.085(5) Uiso 1.00 1 c . . .
H(39) H 0.0717 0.4284 0.8431 0.070(5) Uiso 1.00 1 c . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;
N N 0.006 0.003
;
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)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Pd(1) N(1) 91.393307 yes . . .
Cl(2) Pd(2) Cl(3) 172.708145 yes . . .
Cl(2) Pd(2) N(3) 91.216386 yes . . .
Cl(3) Pd(2) N(3) 89.396196 yes . . .
C(15) N(1) C(19) 119.617957 yes . . .
C(15) N(1) Pd(1) 124.494528 yes . . .
C(19) N(1) Pd(1) 115.718109 yes . . .
C(2) C(1) C(6) 120.897526 yes . . .
C(2) C(1) C(13) 120.199484 yes . . .
C(6) C(1) C(13) 118.884249 yes . . .
C(3) C(2) C(7) 120.822981 yes . . .
C(3) C(2) C(1) 119.282912 yes . . .
C(7) C(2) C(1) 119.764116 yes . . .
C(4) C(3) C(20) 118.197061 yes . . .
C(4) C(3) C(2) 121.915808 yes . . .
C(20) C(3) C(2) 119.821229 yes . . .
C(5) C(4) C(9) 118.005996 yes . . .
C(5) C(4) C(3) 118.599463 yes . . .
C(9) C(4) C(3) 123.301044 yes . . .
C(6) C(5) C(27) 120.979849 yes . . .
C(6) C(5) C(4) 119.100086 yes . . .
C(27) C(5) C(4) 119.908624 yes . . .
C(11) C(6) C(1) 121.690990 yes . . .
C(11) C(6) C(5) 118.290840 yes . . .
C(1) C(6) C(5) 119.470472 yes . . .
C(8) C(7) C(2) 114.228843 yes . . .
C(10) C(9) C(4) 111.572320 yes . . .
C(12) C(11) C(6) 113.957021 yes . . .
C(14) C(13) C(1) 118.396321 yes . . .
C(15) C(14) C(13) 110.643952 yes . . .
C(16) C(15) N(1) 119.700463 yes . . .
C(16) C(15) C(14) 120.787750 yes . . .
N(1) C(15) C(14) 119.333050 yes . . .
C(17) C(16) C(15) 119.265780 yes . . .
C(18) C(17) C(16) 120.134039 yes . . .
C(19) C(18) C(17) 118.706529 yes . . .
N(1) C(19) C(18) 122.556797 yes . . .
C(25) C(24) C(23) 120.172077 yes . . .
C(26) C(25) C(24) 116.581070 yes . . .
N(2) C(26) C(25) 124.337821 yes . . .
C(28) C(27) C(5) 115.400677 yes . . .
C(31) C(30) C(29) 118.736610 yes . . .
C(32) C(31) C(30) 120.634604 yes . . .
C(33) C(32) C(31) 119.120665 yes . . .
Cl(1) Pd(1) Cl(1) 174.892450 yes . . 65602
N(1) Pd(1) N(1) 179.553572 yes . . 65602
N(3) Pd(2) N(2) 178.484908 yes . . 65602
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd(1) Cl(1) 2.298112 yes . .
Pd(1) N(1) 2.015655 yes . .
Pd(2) Cl(2) 2.291268 yes . .
Pd(2) Cl(3) 2.287918 yes . .
Pd(2) N(3) 2.030007 yes . .
N(1) C(15) 1.329355 yes . .
N(1) C(19) 1.364855 yes . .
N(2) C(26) 1.330576 yes . .
C(1) C(2) 1.396444 yes . .
C(1) C(6) 1.369817 yes . .
C(1) C(13) 1.541299 yes . .
C(2) C(3) 1.383409 yes . .
C(2) C(7) 1.559790 yes . .
C(3) C(4) 1.372902 yes . .
C(3) C(20) 1.538967 yes . .
C(4) C(5) 1.435686 yes . .
C(4) C(9) 1.497283 yes . .
C(5) C(6) 1.421106 yes . .
C(5) C(27) 1.530134 yes . .
C(6) C(11) 1.515258 yes . .
C(7) C(8) 1.537490 yes . .
C(9) C(10) 1.498759 yes . .
C(11) C(12) 1.515736 yes . .
C(13) C(14) 1.556173 yes . .
C(14) C(15) 1.494881 yes . .
C(15) C(16) 1.378594 yes . .
C(16) C(17) 1.405089 yes . .
C(17) C(18) 1.332839 yes . .
C(18) C(19) 1.350145 yes . .
C(21) C(22) 1.481548 yes . .
C(23) C(24) 1.365954 yes . .
C(24) C(25) 1.369175 yes . .
C(25) C(26) 1.372853 yes . .
C(27) C(28) 1.486028 yes . .
C(29) C(30) 1.422187 yes . .
C(30) C(31) 1.383428 yes . .
C(31) C(32) 1.366665 yes . .
C(32) C(33) 1.421656 yes . .
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl(1) Pd(1) N(1) C(15) -95.8(9) yes . . . .
Cl(1) Pd(1) N(1) C(19) 89.0(9) yes . . . .
Pd(1) N(1) C(15) C(14) 8(1) yes . . . .
Pd(1) N(1) C(15) C(16) -175.8(9) yes . . . .
C(19) N(1) C(15) C(14) -176.0(9) yes . . . .
C(19) N(1) C(15) C(16) 0(1) yes . . . .
Pd(1) N(1) C(19) C(18) 176(1) yes . . . .
Pd(1) N(1) C(19) H(23) -1(2) no . . . .
C(15) N(1) C(19) C(18) 1(1) yes . . . .
C(15) N(1) C(19) H(23) -177(1) no . . . .
C(6) C(1) C(2) C(3) 10(1) yes . . . .
C(6) C(1) C(2) C(7) -173.9(9) yes . . . .
C(13) C(1) C(2) C(3) -168.2(9) yes . . . .
C(13) C(1) C(2) C(7) 7(1) yes . . . .
C(2) C(1) C(6) C(5) -9(1) yes . . . .
C(2) C(1) C(6) C(11) 179.5(9) yes . . . .
C(13) C(1) C(6) C(5) 169.3(9) yes . . . .
C(13) C(1) C(6) C(11) -2(1) yes . . . .
C(2) C(1) C(13) C(14) -85(1) yes . . . .
C(2) C(1) C(13) H(16) 151(1) no . . . .
C(2) C(1) C(13) H(17) 33(1) no . . . .
C(6) C(1) C(13) C(14) 96(1) yes . . . .
C(6) C(1) C(13) H(16) -27(1) no . . . .
C(6) C(1) C(13) H(17) -145(1) no . . . .
C(1) C(2) C(3) C(4) -4(1) yes . . . .
C(1) C(2) C(3) C(20) 178.2(9) yes . . . .
C(7) C(2) C(3) C(4) 179.3(9) yes . . . .
C(7) C(2) C(3) C(20) 2(1) yes . . . .
C(1) C(2) C(7) C(8) -92(1) yes . . . .
C(1) C(2) C(7) H(1) 29(1) no . . . .
C(1) C(2) C(7) H(2) 148(1) no . . . .
C(3) C(2) C(7) C(8) 83(1) yes . . . .
C(3) C(2) C(7) H(1) -155(1) no . . . .
C(3) C(2) C(7) H(2) -36(1) no . . . .
C(2) C(3) C(4) C(5) -1(1) yes . . . .
C(2) C(3) C(4) C(9) 175(1) yes . . . .
C(20) C(3) C(4) C(5) 175.7(9) yes . . . .
C(20) C(3) C(4) C(9) -7(1) yes . . . .
C(2) C(3) C(20) H(24) -141(1) no . . . .
C(2) C(3) C(20) H(25) -23(1) no . . . .
C(4) C(3) C(20) H(24) 41(1) no . . . .
C(4) C(3) C(20) H(25) 159(1) no . . . .
C(3) C(4) C(5) C(6) 2(1) yes . . . .
C(3) C(4) C(5) C(27) -176.4(9) yes . . . .
C(9) C(4) C(5) C(6) -174.2(9) yes . . . .
C(9) C(4) C(5) C(27) 7(1) yes . . . .
C(3) C(4) C(9) C(10) -97(1) yes . . . .
C(3) C(4) C(9) H(6) 22(1) no . . . .
C(3) C(4) C(9) H(7) 142(1) no . . . .
C(5) C(4) C(9) C(10) 79(1) yes . . . .
C(5) C(4) C(9) H(6) -161(1) no . . . .
C(5) C(4) C(9) H(7) -41(1) no . . . .
C(4) C(5) C(6) C(1) 2(1) yes . . . .
C(4) C(5) C(6) C(11) 174.4(9) yes . . . .
C(27) C(5) C(6) C(1) -178.5(9) yes . . . .
C(27) C(5) C(6) C(11) -6(1) yes . . . .
C(4) C(5) C(27) C(28) 92(1) yes . . . .
C(4) C(5) C(27) H(32) -27(1) no . . . .
C(4) C(5) C(27) H(33) -145(1) no . . . .
C(6) C(5) C(27) C(28) -85(1) yes . . . .
C(6) C(5) C(27) H(32) 154(1) no . . . .
C(6) C(5) C(27) H(33) 35(1) no . . . .
C(1) C(6) C(11) C(12) 87(1) yes . . . .
C(1) C(6) C(11) H(11) -150(1) no . . . .
C(1) C(6) C(11) H(12) -31(1) no . . . .
C(5) C(6) C(11) C(12) -83(1) yes . . . .
C(5) C(6) C(11) H(11) 38(1) no . . . .
C(5) C(6) C(11) H(12) 156(1) no . . . .
C(2) C(7) C(8) H(3) 61(1) no . . . .
C(2) C(7) C(8) H(4) -178(1) no . . . .
C(2) C(7) C(8) H(5) -57(1) no . . . .
H(1) C(7) C(8) H(3) -60(1) no . . . .
H(1) C(7) C(8) H(4) 59(1) no . . . .
H(1) C(7) C(8) H(5) -179(508) no . . . .
H(2) C(7) C(8) H(3) -178(1) no . . . .
H(2) C(7) C(8) H(4) -58(1) no . . . .
H(2) C(7) C(8) H(5) 62(1) no . . . .
C(4) C(9) C(10) H(8) 58(1) no . . . .
C(4) C(9) C(10) H(9) 178(1) no . . . .
C(4) C(9) C(10) H(10) -60(1) no . . . .
H(6) C(9) C(10) H(8) -60(1) no . . . .
H(6) C(9) C(10) H(9) 59(1) no . . . .
H(6) C(9) C(10) H(10) -179(719) no . . . .
H(7) C(9) C(10) H(8) -179(508) no . . . .
H(7) C(9) C(10) H(9) -59(1) no . . . .
H(7) C(9) C(10) H(10) 61(1) no . . . .
C(6) C(11) C(12) H(13) 61(1) no . . . .
C(6) C(11) C(12) H(14) -179(1) no . . . .
C(6) C(11) C(12) H(15) -58(1) no . . . .
H(11) C(11) C(12) H(13) -61(1) no . . . .
H(11) C(11) C(12) H(14) 58(1) no . . . .
H(11) C(11) C(12) H(15) 179(508) no . . . .
H(12) C(11) C(12) H(13) -179(622) no . . . .
H(12) C(11) C(12) H(14) -59(1) no . . . .
H(12) C(11) C(12) H(15) 60(1) no . . . .
C(1) C(13) C(14) C(15) 178(1) yes . . . .
C(1) C(13) C(14) H(18) -61(1) no . . . .
C(1) C(13) C(14) H(19) 58(1) no . . . .
H(16) C(13) C(14) C(15) -57(1) no . . . .
H(16) C(13) C(14) H(18) 62(1) no . . . .
H(16) C(13) C(14) H(19) -178(1) no . . . .
H(17) C(13) C(14) C(15) 59(1) no . . . .
H(17) C(13) C(14) H(18) 179(1) no . . . .
H(17) C(13) C(14) H(19) -61(1) no . . . .
C(13) C(14) C(15) N(1) 111(1) yes . . . .
C(13) C(14) C(15) C(16) -63(1) yes . . . .
H(18) C(14) C(15) N(1) -6(1) no . . . .
H(18) C(14) C(15) C(16) 178(1) no . . . .
H(19) C(14) C(15) N(1) -126(1) no . . . .
H(19) C(14) C(15) C(16) 58(1) no . . . .
N(1) C(15) C(16) C(17) 0(1) yes . . . .
N(1) C(15) C(16) H(20) 179(622) no . . . .
C(14) C(15) C(16) C(17) 175(1) yes . . . .
C(14) C(15) C(16) H(20) -5(2) no . . . .
C(15) C(16) C(17) C(18) 0(2) yes . . . .
C(15) C(16) C(17) H(21) 179(508) no . . . .
H(20) C(16) C(17) C(18) -179(719) no . . . .
H(20) C(16) C(17) H(21) 0(2) no . . . .
C(16) C(17) C(18) C(19) 1(2) yes . . . .
C(16) C(17) C(18) H(22) -178(1) no . . . .
H(21) C(17) C(18) C(19) -178(1) no . . . .
H(21) C(17) C(18) H(22) 1(2) no . . . .
C(17) C(18) C(19) N(1) -1(2) yes . . . .
C(17) C(18) C(19) H(23) 177(1) no . . . .
H(22) C(18) C(19) N(1) 177(1) no . . . .
H(22) C(18) C(19) H(23) -3(2) no . . . .
H(28) C(23) C(24) C(25) -177(1) no . . . .
H(28) C(23) C(24) H(29) 2(2) no . . . .
C(23) C(24) C(25) C(26) 1(1) yes . . . .
C(23) C(24) C(25) H(30) 179(359) no . . . .
H(29) C(24) C(25) C(26) -179(1) no . . . .
H(29) C(24) C(25) H(30) -1(2) no . . . .
C(24) C(25) C(26) N(2) -4(2) yes . . . .
C(24) C(25) C(26) H(31) 176(1) no . . . .
H(30) C(25) C(26) N(2) 177(1) no . . . .
H(30) C(25) C(26) H(31) -1(2) no . . . .
C(5) C(27) C(28) H(34) -61(1) no . . . .
C(5) C(27) C(28) H(35) 56(1) no . . . .
H(32) C(27) C(28) H(34) 58(1) no . . . .
H(32) C(27) C(28) H(35) 176(1) no . . . .
H(33) C(27) C(28) H(34) 176(1) no . . . .
H(33) C(27) C(28) H(35) -65(1) no . . . .
C(29) C(30) C(31) C(32) 1(1) yes . . . .
C(29) C(30) C(31) H(37) -176(1) no . . . .
H(36) C(30) C(31) C(32) -177(1) no . . . .
H(36) C(30) C(31) H(37) 4(2) no . . . .
C(30) C(31) C(32) C(33) -1(2) yes . . . .
C(30) C(31) C(32) H(38) -179(880) no . . . .
H(37) C(31) C(32) C(33) 176(1) no . . . .
H(37) C(31) C(32) H(38) -1(2) no . . . .
C(31) C(32) C(33) H(39) 178(1) no . . . .
H(38) C(32) C(33) H(39) -3(2) no . . . .
