#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/40/7004014.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_7004014
loop_
_publ_author_name
'Hayday, Gregory J.'
'Wang, Chao'
'Rees, Nicholas H.'
'Mountford, Philip'
_publ_section_title
;
 Imido titanium compounds bearing the
 6-dimethylamino-1,4,6-trimethyl-1,4-diazacycloheptane ligand:
 synthesis, structures, solution dynamics and ethylene polymerisation
 capability
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              3301
_journal_page_last               3310
_journal_paper_doi               10.1039/b802027b
_journal_year                    2008
_chemical_formula_moiety         'C20 H36 Cl6 N4 Ti1'
_chemical_formula_sum            'C20 H36 Cl6 N4 Ti'
_chemical_formula_weight         593.15
_chemical_name_systematic
;
Ti(N-2,6,-C6H3Me2)(Me4DACH)Cl2
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.8996(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1817(2)
_cell_length_b                   15.2253(2)
_cell_length_c                   15.2192(3)
_cell_measurement_reflns_used    6207
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     2700.81(8)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11656
_diffrn_reflns_theta_full        26.895
_diffrn_reflns_theta_max         27.444
_diffrn_reflns_theta_min         5.174
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0774
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3948
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000894
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.439 0.211 0.224
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0616
_refine_ls_wR_factor_gt          0.0383
_refine_ls_wR_factor_ref         0.0383
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3948
_reflns_number_total             6117
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.52
_oxford_diffrn_Wilson_scale      14.71
_oxford_refine_ls_scale          0.2251(3)
_cod_data_source_file            b802027b.txt
_cod_data_source_block           COMPOUND_2-cis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C20 H36 Cl6 N4 Ti1'
_cod_database_code               7004014
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ti1 Ti 0.87341(3) 0.28884(3) 0.68422(3) 0.0185 1.0000 Uani . . . . . .
Cl1 Cl 0.99211(5) 0.17359(4) 0.65511(4) 0.0303 1.0000 Uani . . . . . .
Cl2 Cl 0.92555(5) 0.39083(4) 0.58407(4) 0.0291 1.0000 Uani . . . . . .
N1 N 0.79843(16) 0.39453(13) 0.75687(13) 0.0233 1.0000 Uani . . . . . .
N2 N 1.03934(16) 0.33977(13) 0.80281(13) 0.0245 1.0000 Uani . . . . . .
N3 N 0.88098(17) 0.22707(13) 0.82528(13) 0.0250 1.0000 Uani . . . . . .
N4 N 0.74460(16) 0.25314(12) 0.61130(12) 0.0215 1.0000 Uani . . . . . .
C1 C 0.8713(2) 0.38775(16) 0.85580(15) 0.0251 1.0000 Uani . . . . . .
C2 C 0.9965(2) 0.40294(17) 0.85903(16) 0.0278 1.0000 Uani . . . . . .
C3 C 1.0902(2) 0.26150(18) 0.85879(17) 0.0324 1.0000 Uani . . . . . .
C4 C 1.0005(2) 0.19477(17) 0.86686(18) 0.0331 1.0000 Uani . . . . . .
C5 C 0.8557(2) 0.29528(16) 0.88792(16) 0.0283 1.0000 Uani . . . . . .
C6 C 0.8412(2) 0.45416(19) 0.92076(18) 0.0361 1.0000 Uani . . . . . .
C7 C 0.6750(2) 0.37421(19) 0.74659(18) 0.0339 1.0000 Uani . . . . . .
C8 C 0.7990(2) 0.48507(16) 0.72041(18) 0.0338 1.0000 Uani . . . . . .
C9 C 1.1325(2) 0.3820(2) 0.77394(18) 0.0351 1.0000 Uani . . . . . .
C10 C 0.8036(3) 0.15083(18) 0.82055(19) 0.0373 1.0000 Uani . . . . . .
C11 C 0.65125(18) 0.22545(15) 0.54051(15) 0.0218 1.0000 Uani . . . . . .
C12 C 0.62771(19) 0.13468(16) 0.52549(16) 0.0245 1.0000 Uani . . . . . .
C13 C 0.5362(2) 0.10823(18) 0.45179(17) 0.0312 1.0000 Uani . . . . . .
C14 C 0.4659(2) 0.1684(2) 0.39346(17) 0.0351 1.0000 Uani . . . . . .
C15 C 0.4892(2) 0.25719(19) 0.40762(17) 0.0319 1.0000 Uani . . . . . .
C16 C 0.58103(19) 0.28726(16) 0.47925(16) 0.0260 1.0000 Uani . . . . . .
C17 C 0.7007(2) 0.06674(16) 0.58810(17) 0.0289 1.0000 Uani . . . . . .
C18 C 0.6042(2) 0.38412(17) 0.48972(18) 0.0339 1.0000 Uani . . . . . .
H21 H 1.0453 0.3980 0.9242 0.0327 1.0000 Uiso R . . . . .
H22 H 1.0033 0.4636 0.8359 0.0327 1.0000 Uiso R . . . . .
H31 H 1.1338 0.2814 0.9219 0.0361 1.0000 Uiso R . . . . .
H32 H 1.1439 0.2326 0.8290 0.0361 1.0000 Uiso R . . . . .
H41 H 1.0117 0.1818 0.9333 0.0388 1.0000 Uiso R . . . . .
H42 H 1.0112 0.1397 0.8345 0.0388 1.0000 Uiso R . . . . .
H51 H 0.9085 0.2864 0.9512 0.0342 1.0000 Uiso R . . . . .
H52 H 0.7744 0.2883 0.8889 0.0342 1.0000 Uiso R . . . . .
H61 H 0.8926 0.4455 0.9846 0.0452 1.0000 Uiso R . . . . .
H62 H 0.8512 0.5151 0.8997 0.0452 1.0000 Uiso R . . . . .
H63 H 0.7595 0.4454 0.9200 0.0452 1.0000 Uiso R . . . . .
H71 H 0.6295 0.3793 0.6805 0.0426 1.0000 Uiso R . . . . .
H72 H 0.6448 0.4168 0.7840 0.0426 1.0000 Uiso R . . . . .
H73 H 0.6684 0.3131 0.7686 0.0426 1.0000 Uiso R . . . . .
H81 H 0.7504 0.4872 0.6550 0.0409 1.0000 Uiso R . . . . .
H82 H 0.8795 0.5021 0.7240 0.0409 1.0000 Uiso R . . . . .
H83 H 0.7679 0.5269 0.7579 0.0409 1.0000 Uiso R . . . . .
H91 H 1.1621 0.3401 0.7356 0.0431 1.0000 Uiso R . . . . .
H92 H 1.1962 0.3990 0.8293 0.0431 1.0000 Uiso R . . . . .
H93 H 1.1018 0.4357 0.7371 0.0431 1.0000 Uiso R . . . . .
H101 H 0.7223 0.1700 0.7930 0.0465 1.0000 Uiso R . . . . .
H102 H 0.8134 0.1274 0.8838 0.0465 1.0000 Uiso R . . . . .
H103 H 0.8228 0.1038 0.7815 0.0465 1.0000 Uiso R . . . . .
H131 H 0.5208 0.0441 0.4406 0.0365 1.0000 Uiso R . . . . .
H141 H 0.3994 0.1481 0.3419 0.0411 1.0000 Uiso R . . . . .
H151 H 0.4388 0.3008 0.3655 0.0370 1.0000 Uiso R . . . . .
H171 H 0.6714 0.0066 0.5671 0.0347 1.0000 Uiso R . . . . .
H172 H 0.6972 0.0764 0.6523 0.0347 1.0000 Uiso R . . . . .
H173 H 0.7819 0.0723 0.5865 0.0347 1.0000 Uiso R . . . . .
H181 H 0.5459 0.4163 0.4403 0.0396 1.0000 Uiso R . . . . .
H182 H 0.5991 0.4036 0.5512 0.0396 1.0000 Uiso R . . . . .
H183 H 0.6827 0.3969 0.4847 0.0396 1.0000 Uiso R . . . . .
C101 C 0.5968(3) 0.6961(2) 0.8659(3) 0.0501 1.0000 Uani . . . . . .
Cl101 Cl 0.74160(6) 0.69884(5) 0.86568(6) 0.0458 1.0000 Uani . . . . . .
Cl102 Cl 0.52480(7) 0.60620(5) 0.80165(6) 0.0487 1.0000 Uani . . . . . .
H1011 H 0.5935 0.6908 0.9306 0.0645 1.0000 Uiso R . . . . .
H1012 H 0.5582 0.7517 0.8382 0.0645 1.0000 Uiso R . . . . .
C201 C 0.2336(2) 0.42788(19) 0.56473(18) 0.0355 1.0000 Uani . . . . . .
Cl201 Cl 0.33734(6) 0.44726(5) 0.67156(4) 0.0409 1.0000 Uani . . . . . .
Cl202 Cl 0.29717(7) 0.37964(5) 0.48673(5) 0.0418 1.0000 Uani . . . . . .
H2011 H 0.1973 0.4849 0.5391 0.0412 1.0000 Uiso R . . . . .
H2012 H 0.1736 0.3873 0.5744 0.0412 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ti 0.2776 0.4457 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ti1 . Cl2 . 94.10(3) yes
Cl1 . Ti1 . N1 . 162.16(5) yes
Cl2 . Ti1 . N1 . 93.94(5) yes
Cl1 . Ti1 . N2 . 87.38(5) yes
Cl2 . Ti1 . N2 . 87.02(5) yes
N1 . Ti1 . N2 . 77.16(7) yes
Cl1 . Ti1 . N3 . 90.60(5) yes
Cl2 . Ti1 . N3 . 155.18(5) yes
N1 . Ti1 . N3 . 75.64(7) yes
N2 . Ti1 . N3 . 68.84(7) yes
Cl1 . Ti1 . N4 . 97.77(7) yes
Cl2 . Ti1 . N4 . 98.93(6) yes
N1 . Ti1 . N4 . 96.68(8) yes
N2 . Ti1 . N4 . 171.78(8) yes
N3 . Ti1 . N4 . 104.56(8) yes
Ti1 . N1 . C1 . 103.40(13) yes
Ti1 . N1 . C7 . 109.50(15) yes
C1 . N1 . C7 . 111.75(18) yes
Ti1 . N1 . C8 . 115.21(14) yes
C1 . N1 . C8 . 111.69(18) yes
C7 . N1 . C8 . 105.4(2) yes
Ti1 . N2 . C2 . 106.37(13) yes
Ti1 . N2 . C3 . 106.80(14) yes
C2 . N2 . C3 . 110.30(19) yes
Ti1 . N2 . C9 . 117.77(14) yes
C2 . N2 . C9 . 108.64(19) yes
C3 . N2 . C9 . 106.9(2) yes
Ti1 . N3 . C4 . 107.28(14) yes
Ti1 . N3 . C5 . 110.29(14) yes
C4 . N3 . C5 . 108.28(19) yes
Ti1 . N3 . C10 . 114.72(15) yes
C4 . N3 . C10 . 106.9(2) yes
C5 . N3 . C10 . 109.13(19) yes
Ti1 . N4 . C11 . 169.58(16) yes
N1 . C1 . C2 . 108.23(18) yes
N1 . C1 . C5 . 106.94(18) yes
C2 . C1 . C5 . 110.3(2) yes
N1 . C1 . C6 . 114.6(2) yes
C2 . C1 . C6 . 107.7(2) yes
C5 . C1 . C6 . 109.2(2) yes
C1 . C2 . N2 . 113.53(19) yes
C1 . C2 . H21 . 108.7 no
N2 . C2 . H21 . 108.4 no
C1 . C2 . H22 . 108.2 no
N2 . C2 . H22 . 108.5 no
H21 . C2 . H22 . 109.5 no
N2 . C3 . C4 . 113.0(2) yes
N2 . C3 . H31 . 108.8 no
C4 . C3 . H31 . 108.6 no
N2 . C3 . H32 . 108.1 no
C4 . C3 . H32 . 108.8 no
H31 . C3 . H32 . 109.5 no
C3 . C4 . N3 . 112.4(2) yes
C3 . C4 . H41 . 108.9 no
N3 . C4 . H41 . 108.8 no
C3 . C4 . H42 . 108.7 no
N3 . C4 . H42 . 108.5 no
H41 . C4 . H42 . 109.5 no
C1 . C5 . N3 . 111.64(18) yes
C1 . C5 . H51 . 109.3 no
N3 . C5 . H51 . 109.0 no
C1 . C5 . H52 . 108.6 no
N3 . C5 . H52 . 108.8 no
H51 . C5 . H52 . 109.5 no
C1 . C6 . H61 . 109.9 no
C1 . C6 . H62 . 109.3 no
H61 . C6 . H62 . 109.5 no
C1 . C6 . H63 . 109.2 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
N1 . C7 . H71 . 109.6 no
N1 . C7 . H72 . 109.3 no
H71 . C7 . H72 . 109.5 no
N1 . C7 . H73 . 109.5 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
N1 . C8 . H81 . 109.6 no
N1 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 109.5 no
N1 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N2 . C9 . H91 . 109.5 no
N2 . C9 . H92 . 109.7 no
H91 . C9 . H92 . 109.5 no
N2 . C9 . H93 . 109.2 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N3 . C10 . H101 . 109.3 no
N3 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
N3 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
N4 . C11 . C12 . 120.3(2) yes
N4 . C11 . C16 . 120.7(2) yes
C12 . C11 . C16 . 119.0(2) yes
C11 . C12 . C13 . 119.3(2) yes
C11 . C12 . C17 . 120.8(2) yes
C13 . C12 . C17 . 119.8(2) yes
C12 . C13 . C14 . 121.7(2) yes
C12 . C13 . H131 . 119.1 no
C14 . C13 . H131 . 119.1 no
C13 . C14 . C15 . 119.1(2) yes
C13 . C14 . H141 . 120.5 no
C15 . C14 . H141 . 120.5 no
C14 . C15 . C16 . 121.6(2) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 119.2 no
C11 . C16 . C15 . 119.3(2) yes
C11 . C16 . C18 . 121.4(2) yes
C15 . C16 . C18 . 119.3(2) yes
C12 . C17 . H171 . 109.6 no
C12 . C17 . H172 . 109.4 no
H171 . C17 . H172 . 109.5 no
C12 . C17 . H173 . 109.4 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
C16 . C18 . H181 . 109.4 no
C16 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 109.5 no
C16 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
Cl101 . C101 . Cl102 . 110.76(17) yes
Cl101 . C101 . H1011 . 109.3 no
Cl102 . C101 . H1011 . 109.2 no
Cl101 . C101 . H1012 . 109.1 no
Cl102 . C101 . H1012 . 109.0 no
H1011 . C101 . H1012 . 109.5 no
Cl201 . C201 . Cl202 . 110.71(15) yes
Cl201 . C201 . H2011 . 109.3 no
Cl202 . C201 . H2011 . 109.4 no
Cl201 . C201 . H2012 . 109.0 no
Cl202 . C201 . H2012 . 109.0 no
H2011 . C201 . H2012 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . Cl1 . 2.3956(7) yes
Ti1 . Cl2 . 2.3876(7) yes
Ti1 . N1 . 2.2876(19) yes
Ti1 . N2 . 2.4132(19) yes
Ti1 . N3 . 2.3210(19) yes
Ti1 . N4 . 1.7253(19) yes
N1 . C1 . 1.513(3) yes
N1 . C7 . 1.498(3) yes
N1 . C8 . 1.487(3) yes
N2 . C2 . 1.480(3) yes
N2 . C3 . 1.491(3) yes
N2 . C9 . 1.477(3) yes
N3 . C4 . 1.493(3) yes
N3 . C5 . 1.501(3) yes
N3 . C10 . 1.484(3) yes
N4 . C11 . 1.385(3) yes
C1 . C2 . 1.529(3) yes
C1 . C5 . 1.520(3) yes
C1 . C6 . 1.532(3) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
C3 . C4 . 1.522(4) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . C12 . 1.417(3) yes
C11 . C16 . 1.422(3) yes
C12 . C13 . 1.392(3) yes
C12 . C17 . 1.508(3) yes
C13 . C14 . 1.385(4) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.385(4) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.393(3) yes
C15 . H151 . 1.000 no
C16 . C18 . 1.501(3) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C17 . H173 . 1.000 no
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C18 . H183 . 1.000 no
C101 . Cl101 . 1.765(3) yes
C101 . Cl102 . 1.761(3) yes
C101 . H1011 . 1.000 no
C101 . H1012 . 1.000 no
C201 . Cl201 . 1.770(3) yes
C201 . Cl202 . 1.755(3) yes
C201 . H2011 . 1.000 no
C201 . H2012 . 1.000 no
