#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316836.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_4316836
loop_
_publ_author_name
'Jeffrey S. Ovens'
'Andrew R. Geisheimer'
'Alexei A. Bokov'
'Zuo-Guang Ye'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward
 the Formation of Birefringent Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9609
_journal_page_last               9616
_journal_paper_doi               10.1021/ic101357y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C26 H16 Au1 Br2 Cu1 N7 O3'
_chemical_formula_sum            'C26 H16 Au Br2 Cu N7 O3'
_chemical_formula_weight         894.78
_chemical_name_systematic        ?
_space_group_IT_number           2
_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
_cell_angle_alpha                114.956(2)
_cell_angle_beta                 92.120(2)
_cell_angle_gamma                93.991(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4717(3)
_cell_length_b                   11.2175(4)
_cell_length_c                   13.0264(5)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.848
_cell_measurement_theta_min      1.729
_cell_volume                     1380.20(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994)
CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17473
_diffrn_reflns_theta_full        30.848
_diffrn_reflns_theta_max         30.848
_diffrn_reflns_theta_min         1.729
_exptl_absorpt_coefficient_mu    9.017
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5121
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       plate
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       1.8(18)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0254
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0002575
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.01P)² + 0.03P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0801
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0411
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                4347
_reflns_number_total             8335
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.61
_oxford_diffrn_Wilson_scale      342.99
_oxford_refine_ls_r_factor_ref   0.0372
_oxford_refine_ls_scale          0.08299(14)
_oxford_reflns_number_all        8335
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic101357y_si_001_8.cif
_cod_data_source_block           CuPhen
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C26 H16 Au1 Br2 Cu1 N7 O3'
_cod_database_code               4316836
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_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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Au1 Au 0.0000 0.0000 0.0000 0.0464 1.0000 Uani S . . . . . .
Au2 Au 0.5000 1.0000 0.5000 0.0554 1.0000 Uani S . . . . . .
Br1 Br 0.17872(8) 0.01635(9) -0.10743(8) 0.0704 1.0000 Uani . . . . . . .
Br2 Br 0.33050(9) 0.93282(10) 0.59132(10) 0.0912 1.0000 Uani . . . . . . .
Cu1 Cu 0.24515(8) 0.52255(8) 0.25878(7) 0.0471 1.0000 Uani . . . . . . .
O1 O -0.0212(7) 0.3001(7) 0.0223(6) 0.1022 1.0000 Uani . . . . . . .
O2 O 0.0720(6) 0.3483(7) 0.1802(6) 0.0878 1.0000 Uani . . . . . . .
O3 O 0.1542(6) 0.4222(6) 0.0753(5) 0.0830 1.0000 Uani . . . . . . .
N1 N -0.1928(7) 0.0242(7) -0.1789(7) 0.0742 1.0000 Uani . . . . . . .
N2 N 0.6086(9) 0.7293(8) 0.4457(8) 0.1030 1.0000 Uani . . . . . . .
N3 N 0.0670(5) 0.3529(5) 0.0906(4) 0.0290 1.0000 Uani . . . . . . .
N11 N 0.3913(6) 0.6173(6) 0.2058(5) 0.0513 1.0000 Uani . . . . . . .
N12 N 0.1156(6) 0.6521(5) 0.2944(5) 0.0471 1.0000 Uani . . . . . . .
N13 N 0.3687(5) 0.3876(5) 0.2216(5) 0.0475 1.0000 Uani . . . . . . .
N14 N 0.2188(5) 0.5510(5) 0.4237(5) 0.0433 1.0000 Uani . . . . . . .
C1 C -0.1234(7) 0.0150(7) -0.1153(7) 0.0550 1.0000 Uani . . . . . . .
C2 C 0.5711(8) 0.8276(8) 0.4660(8) 0.0703 1.0000 Uani . . . . . . .
C11 C 0.1284(6) 0.6354(6) 0.4688(6) 0.0408 1.0000 Uani . . . . . . .
C12 C 0.2727(7) 0.4991(7) 0.4873(6) 0.0546 1.0000 Uani . . . . . . .
C13 C 0.2386(8) 0.5278(8) 0.5984(7) 0.0602 1.0000 Uani . . . . . . .
C14 C 0.1485(8) 0.6128(7) 0.6428(6) 0.0550 1.0000 Uani . . . . . . .
C15 C 0.0901(7) 0.6704(7) 0.5785(6) 0.0452 1.0000 Uani . . . . . . .
C16 C -0.0055(7) 0.7634(7) 0.6190(7) 0.0557 1.0000 Uani . . . . . . .
C17 C -0.0571(7) 0.8132(8) 0.5529(7) 0.0612 1.0000 Uani . . . . . . .
C18 C -0.0206(7) 0.7790(7) 0.4396(7) 0.0501 1.0000 Uani . . . . . . .
C19 C -0.0714(8) 0.8255(8) 0.3638(8) 0.0649 1.0000 Uani . . . . . . .
C20 C -0.0288(8) 0.7870(8) 0.2587(8) 0.0682 1.0000 Uani . . . . . . .
C21 C 0.0646(8) 0.7008(8) 0.2260(7) 0.0603 1.0000 Uani . . . . . . .
C22 C 0.0727(6) 0.6900(6) 0.3988(6) 0.0427 1.0000 Uani . . . . . . .
C23 C 0.4771(6) 0.4175(7) 0.1794(6) 0.0481 1.0000 Uani . . . . . . .
C24 C 0.3532(8) 0.2727(8) 0.2269(7) 0.0616 1.0000 Uani . . . . . . .
C25 C 0.4427(8) 0.1803(9) 0.1923(9) 0.0792 1.0000 Uani . . . . . . .
C26 C 0.5516(9) 0.2098(9) 0.1516(9) 0.0796 1.0000 Uani . . . . . . .
C27 C 0.5722(7) 0.3292(8) 0.1435(6) 0.0572 1.0000 Uani . . . . . . .
C28 C 0.6851(8) 0.3668(10) 0.1010(7) 0.0690 1.0000 Uani . . . . . . .
C29 C 0.6982(8) 0.4833(12) 0.0966(7) 0.0782 1.0000 Uani . . . . . . .
C30 C 0.6024(8) 0.5743(9) 0.1308(7) 0.0625 1.0000 Uani . . . . . . .
C31 C 0.6086(10) 0.6949(11) 0.1242(8) 0.0802 1.0000 Uani . . . . . . .
C32 C 0.5111(11) 0.7737(10) 0.1590(8) 0.0816 1.0000 Uani . . . . . . .
C33 C 0.4022(9) 0.7323(8) 0.1997(7) 0.0646 1.0000 Uani . . . . . . .
C34 C 0.4907(7) 0.5419(7) 0.1728(6) 0.0486 1.0000 Uani . . . . . . .
H121 H 0.3355 0.4425 0.4567 0.054(6) 1.0000 Uiso R . . . . . .
H131 H 0.2776 0.4886 0.6400 0.063(6) 1.0000 Uiso R . . . . . .
H141 H 0.1264 0.6337 0.7167 0.055(6) 1.0000 Uiso R . . . . . .
H161 H -0.0306 0.7892 0.6932 0.055(6) 1.0000 Uiso R . . . . . .
H171 H -0.1183 0.8741 0.5812 0.061(6) 1.0000 Uiso R . . . . . .
H191 H -0.1345 0.8848 0.3866 0.067(6) 1.0000 Uiso R . . . . . .
H201 H -0.0631 0.8180 0.2084 0.073(6) 1.0000 Uiso R . . . . . .
H211 H 0.0941 0.6740 0.1534 0.061(6) 1.0000 Uiso R . . . . . .
H241 H 0.2786 0.2537 0.2559 0.065(6) 1.0000 Uiso R . . . . . .
H251 H 0.4268 0.0990 0.1960 0.083(6) 1.0000 Uiso R . . . . . .
H261 H 0.6135 0.1497 0.1289 0.085(6) 1.0000 Uiso R . . . . . .
H281 H 0.7495 0.3096 0.0773 0.074(6) 1.0000 Uiso R . . . . . .
H291 H 0.7733 0.5073 0.0702 0.081(6) 1.0000 Uiso R . . . . . .
H311 H 0.6801 0.7224 0.0958 0.079(6) 1.0000 Uiso R . . . . . .
H321 H 0.5163 0.8555 0.1564 0.090(6) 1.0000 Uiso R . . . . . .
H331 H 0.3361 0.7866 0.2233 0.070(6) 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'
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'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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
Br1 2_555 Au1 . C1 2_555 90.4(2) yes
Br1 2_555 Au1 . Br1 . 179.995 yes
C1 2_555 Au1 . Br1 . 89.6(2) yes
Br1 2_555 Au1 . C1 . 89.6(2) yes
C1 2_555 Au1 . C1 . 179.994 yes
Br1 . Au1 . C1 . 90.4(2) yes
Br2 2_676 Au2 . C2 2_676 87.9(3) yes
Br2 2_676 Au2 . Br2 . 179.995 yes
C2 2_676 Au2 . Br2 . 92.1(3) yes
Br2 2_676 Au2 . C2 . 92.1(3) yes
C2 2_676 Au2 . C2 . 179.994 yes
Br2 . Au2 . C2 . 87.9(3) yes
O2 . Cu1 . O3 . 51.7(2) yes
O2 . Cu1 . N11 . 140.2(2) yes
O3 . Cu1 . N11 . 89.5(2) yes
O2 . Cu1 . N12 . 88.4(2) yes
O3 . Cu1 . N12 . 88.5(2) yes
N11 . Cu1 . N12 . 100.4(2) yes
O2 . Cu1 . N13 . 89.3(2) yes
O3 . Cu1 . N13 . 90.4(2) yes
N11 . Cu1 . N13 . 81.6(2) yes
N12 . Cu1 . N13 . 177.7(2) yes
O2 . Cu1 . N14 . 93.2(2) yes
O3 . Cu1 . N14 . 143.8(2) yes
N11 . Cu1 . N14 . 126.4(2) yes
N12 . Cu1 . N14 . 81.2(2) yes
N13 . Cu1 . N14 . 98.6(2) yes
Cu1 . O2 . N3 . 93.3(4) yes
Cu1 . O3 . N3 . 97.7(4) yes
O3 . N3 . O1 . 121.8(7) yes
O3 . N3 . O2 . 116.4(7) yes
O1 . N3 . O2 . 121.7(7) yes
Cu1 . N11 . C33 . 132.4(6) yes
Cu1 . N11 . C34 . 110.6(5) yes
C33 . N11 . C34 . 117.0(7) yes
Cu1 . N12 . C21 . 127.5(5) yes
Cu1 . N12 . C22 . 114.4(4) yes
C21 . N12 . C22 . 118.0(6) yes
Cu1 . N13 . C23 . 113.7(4) yes
Cu1 . N13 . C24 . 127.4(5) yes
C23 . N13 . C24 . 118.8(6) yes
Cu1 . N14 . C11 . 111.1(4) yes
Cu1 . N14 . C12 . 130.9(5) yes
C11 . N14 . C12 . 118.0(6) yes
Au1 . C1 . N1 . 179.4(7) yes
Au2 . C2 . N2 . 178.5(9) yes
N14 . C11 . C15 . 123.1(6) yes
N14 . C11 . C22 . 116.8(6) yes
C15 . C11 . C22 . 120.1(6) yes
N14 . C12 . C13 . 122.6(6) yes
N14 . C12 . H121 . 117.8 no
C13 . C12 . H121 . 119.7 no
C12 . C13 . C14 . 118.9(7) yes
C12 . C13 . H131 . 120.1 no
C14 . C13 . H131 . 121.0 no
C13 . C14 . C15 . 120.2(7) yes
C13 . C14 . H141 . 119.6 no
C15 . C14 . H141 . 120.2 no
C14 . C15 . C11 . 117.2(6) yes
C14 . C15 . C16 . 124.3(7) yes
C11 . C15 . C16 . 118.6(7) yes
C15 . C16 . C17 . 120.8(7) yes
C15 . C16 . H161 . 119.3 no
C17 . C16 . H161 . 119.9 no
C16 . C17 . C18 . 122.2(7) yes
C16 . C17 . H171 . 119.4 no
C18 . C17 . H171 . 118.4 no
C17 . C18 . C19 . 125.8(7) yes
C17 . C18 . C22 . 118.1(7) yes
C19 . C18 . C22 . 116.0(7) yes
C18 . C19 . C20 . 120.7(7) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 119.7 no
C19 . C20 . C21 . 119.5(7) yes
C19 . C20 . H201 . 120.4 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . N12 . 122.4(7) yes
C20 . C21 . H211 . 119.7 no
N12 . C21 . H211 . 117.9 no
C11 . C22 . C18 . 120.2(6) yes
C11 . C22 . N12 . 116.4(6) yes
C18 . C22 . N12 . 123.3(6) yes
N13 . C23 . C27 . 121.1(7) yes
N13 . C23 . C34 . 117.7(6) yes
C27 . C23 . C34 . 121.2(7) yes
N13 . C24 . C25 . 123.3(8) yes
N13 . C24 . H241 . 117.7 no
C25 . C24 . H241 . 119.0 no
C24 . C25 . C26 . 118.4(8) yes
C24 . C25 . H251 . 120.4 no
C26 . C25 . H251 . 121.2 no
C25 . C26 . C27 . 120.6(8) yes
C25 . C26 . H261 . 119.8 no
C27 . C26 . H261 . 119.6 no
C23 . C27 . C26 . 117.9(7) yes
C23 . C27 . C28 . 118.6(8) yes
C26 . C27 . C28 . 123.5(8) yes
C27 . C28 . C29 . 120.0(8) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 122.8(8) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 118.2 no
C29 . C30 . C31 . 125.3(8) yes
C29 . C30 . C34 . 119.3(8) yes
C31 . C30 . C34 . 115.4(9) yes
C30 . C31 . C32 . 120.2(8) yes
C30 . C31 . H311 . 120.0 no
C32 . C31 . H311 . 119.7 no
C31 . C32 . C33 . 120.2(9) yes
C31 . C32 . H321 . 120.2 no
C33 . C32 . H321 . 119.6 no
C32 . C33 . N11 . 121.6(9) yes
C32 . C33 . H331 . 119.7 no
N11 . C33 . H331 . 118.7 no
C23 . C34 . C30 . 118.2(7) yes
C23 . C34 . N11 . 116.3(6) yes
C30 . C34 . N11 . 125.5(7) yes
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
Au1 . Br1 2_555 2.4201(7) yes
Au1 . C1 2_555 2.013(9) yes
Au1 . Br1 . 2.4201(7) yes
Au1 . C1 . 2.013(9) yes
Au2 . Br2 2_676 2.4207(10) yes
Au2 . C2 2_676 1.998(8) yes
Au2 . Br2 . 2.4207(10) yes
Au2 . C2 . 1.998(8) yes
Cu1 . O2 . 2.416(7) yes
Cu1 . O3 . 2.302(7) yes
Cu1 . N11 . 2.102(6) yes
Cu1 . N12 . 1.980(5) yes
Cu1 . N13 . 1.975(5) yes
Cu1 . N14 . 2.067(5) yes
O1 . N3 . 1.189(7) yes
O2 . N3 . 1.189(7) yes
O3 . N3 . 1.235(7) yes
N1 . C1 . 1.124(9) yes
N2 . C2 . 1.124(10) yes
N11 . C33 . 1.323(9) yes
N11 . C34 . 1.354(9) yes
N12 . C21 . 1.339(9) yes
N12 . C22 . 1.348(8) yes
N13 . C23 . 1.361(8) yes
N13 . C24 . 1.319(9) yes
N14 . C11 . 1.354(7) yes
N14 . C12 . 1.327(8) yes
C11 . C15 . 1.397(9) yes
C11 . C22 . 1.424(9) yes
C12 . C13 . 1.409(10) yes
C12 . H121 . 0.927 no
C13 . C14 . 1.354(10) yes
C13 . H131 . 0.930 no
C14 . C15 . 1.402(10) yes
C14 . H141 . 0.933 no
C15 . C16 . 1.445(9) yes
C16 . C17 . 1.325(10) yes
C16 . H161 . 0.938 no
C17 . C18 . 1.433(10) yes
C17 . H171 . 0.938 no
C18 . C19 . 1.402(10) yes
C18 . C22 . 1.400(9) yes
C19 . C20 . 1.355(11) yes
C19 . H191 . 0.937 no
C20 . C21 . 1.374(10) yes
C20 . H201 . 0.933 no
C21 . H211 . 0.935 no
C23 . C27 . 1.404(10) yes
C23 . C34 . 1.432(10) yes
C24 . C25 . 1.388(10) yes
C24 . H241 . 0.930 no
C25 . C26 . 1.354(12) yes
C25 . H251 . 0.937 no
C26 . C27 . 1.390(12) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.434(11) yes
C28 . C29 . 1.330(13) yes
C28 . H281 . 0.933 no
C29 . C30 . 1.428(13) yes
C29 . H291 . 0.937 no
C30 . C31 . 1.389(13) yes
C30 . C34 . 1.398(10) yes
C31 . C32 . 1.360(13) yes
C31 . H311 . 0.937 no
C32 . C33 . 1.405(12) yes
C32 . H321 . 0.930 no
C33 . H331 . 0.928 no
