#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:17:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080812.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_4080812
loop_
_publ_author_name
'Benjamin, Sophie L.'
'Levason, William'
'Reid, Gillian'
_publ_section_title
;
 Synthesis and Reactions of a Hybrid Tristibine Ligand
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2760
_journal_paper_doi               10.1021/om400205d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C54 H72 Br4 Cu4 N2 Sb6, 4(C1 H2 Cl2)'
_chemical_formula_sum            'C58 H80 Br4 Cl8 Cu4 N2 Sb6'
_chemical_formula_weight         2393.14
_chemical_name_systematic
; 
 tetra(mu₂-bromo)bis(N,N,N-tris[2-(dimethylstibanyl)benzyl]azane)-
 tetracopper(I) dichloromethane solvate 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_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_date             2012-05-17
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                100.987(7)
_cell_angle_beta                 93.589(7)
_cell_angle_gamma                101.211(7)
_cell_formula_units_Z            1
_cell_length_a                   11.755(3)
_cell_length_b                   12.875(4)
_cell_length_c                   13.094(5)
_cell_measurement_reflns_used    14096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1898.0(11)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 '
_diffrn_measurement_method       'Profile data from ω-scans'
_diffrn_radiation_collimation    'Confocal mirrors, VHF VariMax '
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17942
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Rotating anode X-ray tube'
_diffrn_source_type              'Rigaku FR-E+ Superbright'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the 
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+2.4205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                6476
_reflns_number_total             8666
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om400205d_si_001.cif
_cod_data_source_block           12slbr192ba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1898.1(10)
_cod_database_code               4080812
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
Sb1 Sb 0.33199(3) 0.46437(3) 0.28645(3) 0.01279(8) Uani 1 1 d .
Sb2 Sb 0.41601(3) 0.17705(3) 0.31489(3) 0.01330(8) Uani 1 1 d .
Sb3 Sb 0.08054(3) 0.18787(3) 0.20953(3) 0.01459(8) Uani 1 1 d .
Br1 Br 0.18739(5) 0.30461(4) 0.50974(4) 0.01842(12) Uani 1 1 d .
Br2 Br 0.02338(5) 0.50000(5) 0.34843(4) 0.02600(14) Uani 1 1 d .
Cu1 Cu 0.25697(5) 0.28492(5) 0.33554(5) 0.01333(14) Uani 1 1 d .
Cu2 Cu 0.06686(6) 0.42905(5) 0.50013(5) 0.02228(16) Uani 1 1 d .
N1 N 0.3325(3) 0.2381(3) 0.0668(3) 0.0123(9) Uani 1 1 d .
C1 C 0.3935(5) 0.5991(4) 0.4139(4) 0.0259(14) Uani 1 1 d .
H1A H 0.3295 0.6109 0.4562 0.039 Uiso 1 1 calc R
H1B H 0.4222 0.6640 0.3866 0.039 Uiso 1 1 calc R
H1C H 0.4569 0.5841 0.4573 0.039 Uiso 1 1 calc R
C2 C 0.2506(5) 0.5483(4) 0.1860(4) 0.0233(13) Uani 1 1 d .
H2A H 0.2157 0.4976 0.1209 0.035 Uiso 1 1 calc R
H2B H 0.3091 0.6067 0.1701 0.035 Uiso 1 1 calc R
H2C H 0.1897 0.5788 0.2212 0.035 Uiso 1 1 calc R
C3 C 0.4506(5) 0.0867(4) 0.4300(4) 0.0214(12) Uani 1 1 d .
H3A H 0.4746 0.1361 0.4981 0.032 Uiso 1 1 calc R
H3B H 0.5131 0.0488 0.4101 0.032 Uiso 1 1 calc R
H3C H 0.3799 0.0338 0.4346 0.032 Uiso 1 1 calc R
C4 C 0.5973(4) 0.2313(4) 0.2962(4) 0.0195(12) Uani 1 1 d .
H4A H 0.6319 0.2935 0.3525 0.029 Uiso 1 1 calc R
H4B H 0.6041 0.2526 0.2285 0.029 Uiso 1 1 calc R
H4C H 0.6385 0.1725 0.2991 0.029 Uiso 1 1 calc R
C5 C 0.0391(5) 0.0183(4) 0.1409(4) 0.0224(13) Uani 1 1 d .
H5A H 0.0451 -0.0232 0.1957 0.034 Uiso 1 1 calc R
H5B H 0.0938 0.0021 0.0897 0.034 Uiso 1 1 calc R
H5C H -0.0406 -0.0014 0.1060 0.034 Uiso 1 1 calc R
C6 C -0.0869(4) 0.1904(4) 0.2636(4) 0.0222(12) Uani 1 1 d .
H6A H -0.0919 0.1606 0.3271 0.033 Uiso 1 1 calc R
H6B H -0.1477 0.1466 0.2094 0.033 Uiso 1 1 calc R
H6C H -0.0979 0.2651 0.2792 0.033 Uiso 1 1 calc R
C7 C 0.4908(4) 0.4621(4) 0.2131(4) 0.0113(10) Uani 1 1 d .
C8 C 0.5965(4) 0.5144(4) 0.2714(4) 0.0169(11) Uani 1 1 d .
H8 H 0.5960 0.5524 0.3410 0.020 Uiso 1 1 calc R
C9 C 0.7024(4) 0.5128(4) 0.2308(4) 0.0204(12) Uani 1 1 d .
H9 H 0.7733 0.5486 0.2724 0.025 Uiso 1 1 calc R
C10 C 0.7036(4) 0.4581(4) 0.1287(4) 0.0198(12) Uani 1 1 d .
H10 H 0.7753 0.4571 0.0991 0.024 Uiso 1 1 calc R
C11 C 0.5992(5) 0.4051(4) 0.0707(4) 0.0187(12) Uani 1 1 d .
H11 H 0.6004 0.3672 0.0012 0.022 Uiso 1 1 calc R
C12 C 0.4919(4) 0.4054(4) 0.1108(4) 0.0114(10) Uani 1 1 d .
C13 C 0.3816(4) 0.3440(4) 0.0420(4) 0.0137(11) Uani 1 1 d .
H13A H 0.3221 0.3891 0.0493 0.016 Uiso 1 1 calc R
H13B H 0.3987 0.3324 -0.0319 0.016 Uiso 1 1 calc R
C14 C 0.3682(4) 0.0441(4) 0.1831(4) 0.0141(11) Uani 1 1 d .
C15 C 0.3236(4) -0.0593(4) 0.2012(4) 0.0185(12) Uani 1 1 d .
H15 H 0.3177 -0.0690 0.2710 0.022 Uiso 1 1 calc R
C16 C 0.2881(4) -0.1479(4) 0.1188(4) 0.0193(12) Uani 1 1 d .
H16 H 0.2569 -0.2172 0.1322 0.023 Uiso 1 1 calc R
C17 C 0.2981(4) -0.1347(4) 0.0174(4) 0.0196(12) Uani 1 1 d .
H17 H 0.2751 -0.1954 -0.0390 0.024 Uiso 1 1 calc R
C18 C 0.3420(4) -0.0324(4) -0.0027(4) 0.0188(12) Uani 1 1 d .
H18 H 0.3494 -0.0242 -0.0727 0.023 Uiso 1 1 calc R
C19 C 0.3748(4) 0.0575(4) 0.0791(4) 0.0143(11) Uani 1 1 d .
C20 C 0.4184(4) 0.1683(4) 0.0529(4) 0.0134(11) Uani 1 1 d .
H20A H 0.4911 0.2051 0.0983 0.016 Uiso 1 1 calc R
H20B H 0.4371 0.1580 -0.0206 0.016 Uiso 1 1 calc R
C21 C 0.0600(4) 0.2565(4) 0.0740(4) 0.0140(11) Uani 1 1 d .
C22 C -0.0269(4) 0.3171(4) 0.0674(4) 0.0172(12) Uani 1 1 d .
H22 H -0.0745 0.3268 0.1230 0.021 Uiso 1 1 calc R
C23 C -0.0443(4) 0.3625(4) -0.0174(4) 0.0159(11) Uani 1 1 d .
H23 H -0.1034 0.4031 -0.0200 0.019 Uiso 1 1 calc R
C24 C 0.0240(4) 0.3494(4) -0.0993(4) 0.0185(12) Uani 1 1 d .
H24 H 0.0109 0.3793 -0.1588 0.022 Uiso 1 1 calc R
C25 C 0.1115(4) 0.2923(4) -0.0935(4) 0.0138(11) Uani 1 1 d .
H25 H 0.1595 0.2845 -0.1490 0.017 Uiso 1 1 calc R
C26 C 0.1307(4) 0.2458(4) -0.0074(4) 0.0135(11) Uani 1 1 d .
C27 C 0.2282(4) 0.1839(4) -0.0075(4) 0.0171(11) Uani 1 1 d .
H27A H 0.1969 0.1126 0.0091 0.021 Uiso 1 1 calc R
H27B H 0.2527 0.1706 -0.0789 0.021 Uiso 1 1 calc R
Cl1 Cl 0.11483(13) 0.00986(12) 0.41168(12) 0.0313(4) Uani 1 1 d .
Cl2 Cl 0.19897(18) -0.18451(15) 0.43488(18) 0.0572(5) Uani 1 1 d .
C28 C 0.0801(6) -0.1337(5) 0.3913(6) 0.0415(17) Uani 1 1 d .
H28A H 0.0125 -0.1565 0.4293 0.050 Uiso 1 1 calc R
H28B H 0.0579 -0.1647 0.3158 0.050 Uiso 1 1 calc R
Cl3 Cl 0.53319(16) 0.81669(17) 0.25374(14) 0.0496(5) Uani 1 1 d .
Cl4 Cl 0.7756(2) 0.92753(16) 0.30657(15) 0.0673(7) Uani 1 1 d .
C29 C 0.6712(5) 0.8138(5) 0.3120(5) 0.0351(16) Uani 1 1 d .
H29A H 0.6653 0.8087 0.3861 0.042 Uiso 1 1 calc R
H29B H 0.6963 0.7485 0.2760 0.042 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
C1 Sb1 C2 97.4(2) . .
C1 Sb1 C7 99.4(2) . .
C2 Sb1 C7 98.3(2) . .
C1 Sb1 Cu1 115.97(16) . .
C2 Sb1 Cu1 130.10(15) . .
C7 Sb1 Cu1 110.57(13) . .
C3 Sb2 C14 97.8(2) . .
C3 Sb2 C4 94.2(2) . .
C14 Sb2 C4 100.1(2) . .
C3 Sb2 Cu1 119.53(15) . .
C14 Sb2 Cu1 110.59(13) . .
C4 Sb2 Cu1 129.02(14) . .
C6 Sb3 C5 94.6(2) . .
C6 Sb3 C21 99.2(2) . .
C5 Sb3 C21 101.15(19) . .
C6 Sb3 Cu1 117.33(15) . .
C5 Sb3 Cu1 125.69(15) . .
C21 Sb3 Cu1 114.21(13) . .
Cu2 Br1 Cu1 101.06(3) . .
Cu2 Br2 Cu2 66.16(4) . 2_566
Br1 Cu1 Sb3 105.41(3) . .
Br1 Cu1 Sb1 112.88(3) . .
Sb3 Cu1 Sb1 107.63(3) . .
Br1 Cu1 Sb2 113.42(3) . .
Sb3 Cu1 Sb2 109.59(3) . .
Sb1 Cu1 Sb2 107.73(3) . .
Br1 Cu2 Br2 125.66(4) . .
Br1 Cu2 Br2 120.49(4) . 2_566
Br2 Cu2 Br2 113.84(4) . 2_566
Br1 Cu2 Cu2 177.08(5) . 2_566
Br2 Cu2 Cu2 57.13(3) . 2_566
Br2 Cu2 Cu2 56.72(3) 2_566 2_566
C20 N1 C13 109.6(4) . .
C20 N1 C27 107.4(3) . .
C13 N1 C27 109.2(4) . .
Sb1 C1 H1A 109.5 . .
Sb1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
Sb1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Sb1 C2 H2A 109.5 . .
Sb1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
Sb1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Sb2 C3 H3A 109.5 . .
Sb2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
Sb2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Sb2 C4 H4A 109.5 . .
Sb2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
Sb2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Sb3 C5 H5A 109.5 . .
Sb3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
Sb3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Sb3 C6 H6A 109.5 . .
Sb3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Sb3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 C12 118.9(4) . .
C8 C7 Sb1 118.7(3) . .
C12 C7 Sb1 122.3(3) . .
C9 C8 C7 122.0(5) . .
C9 C8 H8 119.0 . .
C7 C8 H8 119.0 . .
C8 C9 C10 119.3(5) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 119.1(5) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 122.3(5) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C7 C12 C11 118.5(4) . .
C7 C12 C13 122.8(4) . .
C11 C12 C13 118.7(4) . .
N1 C13 C12 113.9(4) . .
N1 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
N1 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C15 C14 C19 118.9(5) . .
C15 C14 Sb2 118.5(4) . .
C19 C14 Sb2 122.6(4) . .
C16 C15 C14 121.1(5) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 119.7(5) . .
C17 C16 H16 120.2 . .
C15 C16 H16 120.2 . .
C16 C17 C18 120.3(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C19 C18 C17 120.5(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C14 119.5(5) . .
C18 C19 C20 118.6(5) . .
C14 C19 C20 122.0(4) . .
N1 C20 C19 112.8(4) . .
N1 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
N1 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C26 C21 C22 118.1(5) . .
C26 C21 Sb3 122.9(4) . .
C22 C21 Sb3 118.9(4) . .
C23 C22 C21 121.5(5) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C22 C23 C24 120.2(5) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 119.3(5) . .
C25 C24 H24 120.4 . .
C23 C24 H24 120.4 . .
C24 C25 C26 121.3(5) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C21 C26 C25 119.6(5) . .
C21 C26 C27 122.5(5) . .
C25 C26 C27 117.9(5) . .
N1 C27 C26 115.3(4) . .
N1 C27 H27A 108.5 . .
C26 C27 H27A 108.5 . .
N1 C27 H27B 108.5 . .
C26 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
Cl2 C28 Cl1 111.4(4) . .
Cl2 C28 H28A 109.4 . .
Cl1 C28 H28A 109.4 . .
Cl2 C28 H28B 109.4 . .
Cl1 C28 H28B 109.4 . .
H28A C28 H28B 108.0 . .
Cl4 C29 Cl3 112.4(4) . .
Cl4 C29 H29A 109.1 . .
Cl3 C29 H29A 109.1 . .
Cl4 C29 H29B 109.1 . .
Cl3 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 C1 2.139(5) .
Sb1 C2 2.144(5) .
Sb1 C7 2.155(5) .
Sb1 Cu1 2.5246(9) .
Sb2 C3 2.137(5) .
Sb2 C14 2.146(5) .
Sb2 C4 2.155(5) .
Sb2 Cu1 2.5352(8) .
Sb3 C6 2.137(5) .
Sb3 C5 2.143(5) .
Sb3 C21 2.149(5) .
Sb3 Cu1 2.5226(8) .
Br1 Cu2 2.3510(10) .
Br1 Cu1 2.4556(11) .
Br2 Cu2 2.4057(11) .
Br2 Cu2 2.4169(11) 2_566
Cu2 Br2 2.4169(11) 2_566
Cu2 Cu2 2.6321(14) 2_566
N1 C20 1.474(6) .
N1 C13 1.479(6) .
N1 C27 1.482(6) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.393(6) .
C7 C12 1.399(6) .
C8 C9 1.386(7) .
C8 H8 0.9500 .
C9 C10 1.390(7) .
C9 H9 0.9500 .
C10 C11 1.381(7) .
C10 H10 0.9500 .
C11 C12 1.397(7) .
C11 H11 0.9500 .
C12 C13 1.518(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.403(7) .
C14 C19 1.410(7) .
C15 C16 1.388(7) .
C15 H15 0.9500 .
C16 C17 1.380(8) .
C16 H16 0.9500 .
C17 C18 1.398(7) .
C17 H17 0.9500 .
C18 C19 1.391(7) .
C18 H18 0.9500 .
C19 C20 1.530(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.393(7) .
C21 C22 1.409(7) .
C22 C23 1.372(7) .
C22 H22 0.9500 .
C23 C24 1.383(7) .
C23 H23 0.9500 .
C24 C25 1.381(7) .
C24 H24 0.9500 .
C25 C26 1.400(7) .
C25 H25 0.9500 .
C26 C27 1.517(7) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
Cl1 C28 1.778(6) .
Cl2 C28 1.762(7) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
Cl3 C29 1.759(6) .
Cl4 C29 1.734(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
