#------------------------------------------------------------------------------
#$Date: 2019-09-18 19:12:17 +0200 (Wed 18 de Sep de 2019) $
#$Revision: 218487 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200544.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_7200544
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Hierarchical multicomponent assembly utilizing sequential metal--ligand
 and hydrogen-bonding interactions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              657
_journal_page_last               662
_journal_paper_doi               10.1039/b817706f
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H30 Cu N2 O5, C2 H3 N'
_chemical_formula_sum            'C26 H33 Cu N3 O5'
_chemical_formula_weight         531.11
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-28
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 103.4820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5583(2)
_cell_length_b                   20.5367(6)
_cell_length_c                   10.8240(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1201.50(7)
_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      123
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64485
_diffrn_reflns_theta_full        32.697
_diffrn_reflns_theta_max         32.697
_diffrn_reflns_theta_min         1.935
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.96
_refine_ls_abs_structure_details 'Flack (1983), 4295 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.011(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.000392
_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:
1.04 0.498 1.09 0.166 0.245
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0273
_refine_ls_wR_factor_gt          0.0240
_refine_ls_wR_factor_ref         0.0240
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              31
_reflns_limit_k_min              -31
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6684
_reflns_number_total             8825
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.5070(3)
_oxford_structure_analysis_title 'gq19_123k_0m in P2(1)'
_cod_data_source_file            B817706F.txt
_cod_data_source_block           gq19_123k
_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 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C26 H33 Cu1 N3 O5'
_cod_database_code               7200544
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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
_atom_site_attached_hydrogens
Cu2 Cu 0.55406(3) 0.43659(4) 0.551823(13) 0.0121 1.0000 Uani . . . . . .
N1 N 0.46457(19) 0.44388(8) 0.71684(10) 0.0137 1.0000 Uani . . . . . .
N2 N 0.3369(2) 0.51219(7) 0.50663(10) 0.0127 1.0000 Uani . . . . . .
N3 N 0.4531(4) 0.19887(9) 0.16145(17) 0.0404 1.0000 Uani . . . . . .
O1 O 0.78873(19) 0.36852(6) 0.61131(9) 0.0160 1.0000 Uani . . . . . .
O2 O 0.68961(17) 0.44535(6) 0.40342(8) 0.0148 1.0000 Uani . . . . . .
O3 O 1.1002(2) 0.27260(6) 0.64134(11) 0.0193 1.0000 Uani . . . . . .
O4 O 0.92445(16) 0.43876(9) 0.22138(8) 0.0188 1.0000 Uani . . . . . .
O5 O 0.1892(2) 0.37232(6) 0.46228(10) 0.0188 1.0000 Uani D U . . . .
C1 C 0.8062(2) 0.33412(7) 0.71443(12) 0.0142 1.0000 Uani . . . . . .
C2 C 0.9766(3) 0.28048(8) 0.73521(14) 0.0157 1.0000 Uani . . . . . .
C3 C 1.0042(3) 0.24078(8) 0.84117(14) 0.0191 1.0000 Uani . . . . . .
C4 C 0.8630(3) 0.25194(8) 0.93151(14) 0.0211 1.0000 Uani . . . . . .
C5 C 0.7006(3) 0.30324(8) 0.91542(13) 0.0193 1.0000 Uani . . . . . .
C6 C 0.6719(3) 0.34531(7) 0.80880(12) 0.0154 1.0000 Uani . . . . . .
C7 C 0.5130(3) 0.40099(8) 0.80572(12) 0.0158 1.0000 Uani . . . . . .
C8 C 0.3259(2) 0.50390(7) 0.72852(12) 0.0133 1.0000 Uani . . . . . .
C9 C 0.1615(3) 0.50308(8) 0.82356(13) 0.0184 1.0000 Uani . . . . . .
C10 C 0.0414(3) 0.57010(8) 0.82410(14) 0.0211 1.0000 Uani . . . . . .
C11 C -0.1024(3) 0.59019(9) 0.69238(15) 0.0215 1.0000 Uani . . . . . .
C12 C 0.0567(3) 0.58803(8) 0.59455(15) 0.0182 1.0000 Uani . . . . . .
C13 C 0.1741(2) 0.52094(7) 0.59495(12) 0.0135 1.0000 Uani . . . . . .
C14 C 0.3167(2) 0.54769(7) 0.40717(12) 0.0139 1.0000 Uani . . . . . .
C15 C 0.4603(2) 0.54111(7) 0.31320(12) 0.0135 1.0000 Uani . . . . . .
C16 C 0.6356(2) 0.49045(7) 0.31658(12) 0.0130 1.0000 Uani . . . . . .
C17 C 0.7608(3) 0.48905(8) 0.21468(12) 0.0154 1.0000 Uani . . . . . .
C18 C 0.7143(3) 0.53546(8) 0.11942(12) 0.0188 1.0000 Uani . . . . . .
C19 C 0.5399(3) 0.58515(8) 0.11844(13) 0.0188 1.0000 Uani . . . . . .
C20 C 0.4144(3) 0.58753(8) 0.21336(13) 0.0169 1.0000 Uani . . . . . .
C21 C 1.2725(3) 0.21985(8) 0.65471(14) 0.0193 1.0000 Uani . . . . . .
C22 C 1.3879(3) 0.22160(8) 0.54189(15) 0.0228 1.0000 Uani . . . . . .
C23 C 1.0500(2) 0.43362(12) 0.11987(11) 0.0188 1.0000 Uani . . . . . .
C24 C 1.2227(3) 0.37636(9) 0.14867(16) 0.0246 1.0000 Uani . . . . . .
C25 C 0.5767(3) 0.23481(9) 0.22724(17) 0.0284 1.0000 Uani . . . . . .
C26 C 0.7364(5) 0.28021(11) 0.3115(2) 0.0449 1.0000 Uani . . . . . .
H1 H 0.0632 0.3868 0.4122 0.0305 1.0000 Uiso DR U . . . .
H2 H 0.1132 0.3552 0.5120 0.0304 1.0000 Uiso DR U . . . .
H31 H 1.1156 0.2073 0.8517 0.0229 1.0000 Uiso R . . . . .
H41 H 0.8814 0.2241 1.0001 0.0253 1.0000 Uiso R . . . . .
H51 H 0.6062 0.3100 0.9757 0.0236 1.0000 Uiso R . . . . .
H71 H 0.4405 0.4062 0.8745 0.0194 1.0000 Uiso R . . . . .
H81 H 0.4506 0.5384 0.7535 0.0170 1.0000 Uiso R . . . . .
H91 H 0.2578 0.4937 0.9083 0.0239 1.0000 Uiso R . . . . .
H92 H 0.0393 0.4689 0.8015 0.0232 1.0000 Uiso R . . . . .
H101 H 0.1691 0.6020 0.8539 0.0275 1.0000 Uiso R . . . . .
H102 H -0.0720 0.5696 0.8799 0.0268 1.0000 Uiso R . . . . .
H111 H -0.1694 0.6333 0.6951 0.0270 1.0000 Uiso R . . . . .
H112 H -0.2347 0.5599 0.6658 0.0271 1.0000 Uiso R . . . . .
H121 H 0.1827 0.6206 0.6138 0.0228 1.0000 Uiso R . . . . .
H122 H -0.0422 0.5970 0.5123 0.0223 1.0000 Uiso R . . . . .
H131 H 0.0386 0.4912 0.5752 0.0208 1.0000 Uiso R . . . . .
H141 H 0.1974 0.5808 0.3937 0.0167 1.0000 Uiso R . . . . .
H181 H 0.8013 0.5339 0.0569 0.0228 1.0000 Uiso R . . . . .
H191 H 0.5129 0.6154 0.0529 0.0214 1.0000 Uiso R . . . . .
H201 H 0.2991 0.6201 0.2133 0.0197 1.0000 Uiso R . . . . .
H211 H 1.3976 0.2263 0.7316 0.0232 1.0000 Uiso R . . . . .
H212 H 1.1870 0.1793 0.6572 0.0227 1.0000 Uiso R . . . . .
H221 H 1.5046 0.1867 0.5489 0.0352 1.0000 Uiso R . . . . .
H222 H 1.4689 0.2624 0.5374 0.0350 1.0000 Uiso R . . . . .
H223 H 1.2608 0.2163 0.4655 0.0348 1.0000 Uiso R . . . . .
H231 H 1.1398 0.4725 0.1155 0.0235 1.0000 Uiso R . . . . .
H232 H 0.9301 0.4282 0.0408 0.0236 1.0000 Uiso R . . . . .
H241 H 1.3179 0.3724 0.0843 0.0388 1.0000 Uiso R . . . . .
H242 H 1.3347 0.3814 0.2311 0.0389 1.0000 Uiso R . . . . .
H243 H 1.1305 0.3374 0.1477 0.0392 1.0000 Uiso R . . . . .
H261 H 0.6491 0.3188 0.3192 0.0653 1.0000 Uiso R . . . . .
H262 H 0.8767 0.2900 0.2792 0.0654 1.0000 Uiso R . . . . .
H263 H 0.7902 0.2607 0.3932 0.0645 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'
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'
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'
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'
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
N1 . Cu2 . N2 . 83.97(5) yes
N1 . Cu2 . O1 . 92.68(5) yes
N2 . Cu2 . O1 . 173.47(5) yes
N1 . Cu2 . O2 . 167.39(5) yes
N2 . Cu2 . O2 . 93.19(4) yes
O1 . Cu2 . O2 . 88.88(4) yes
N1 . Cu2 . O5 . 92.25(4) yes
N2 . Cu2 . O5 . 85.55(4) yes
O1 . Cu2 . O5 . 100.21(4) yes
O2 . Cu2 . O5 . 99.79(4) yes
Cu2 . N1 . C7 . 125.01(10) yes
Cu2 . N1 . C8 . 112.89(8) yes
C7 . N1 . C8 . 122.07(11) yes
Cu2 . N2 . C13 . 111.78(8) yes
Cu2 . N2 . C14 . 126.06(10) yes
C13 . N2 . C14 . 121.89(12) yes
Cu2 . O1 . C1 . 126.21(9) yes
Cu2 . O2 . C16 . 126.55(9) yes
C2 . O3 . C21 . 117.17(12) yes
C17 . O4 . C23 . 116.81(13) yes
Cu2 . O5 . H1 . 124.2 no
Cu2 . O5 . H2 . 118.3 no
H1 . O5 . H2 . 95.5 no
O1 . C1 . C2 . 117.66(12) yes
O1 . C1 . C6 . 125.58(12) yes
C2 . C1 . C6 . 116.77(12) yes
C1 . C2 . O3 . 113.77(12) yes
C1 . C2 . C3 . 121.51(13) yes
O3 . C2 . C3 . 124.70(13) yes
C2 . C3 . C4 . 120.45(13) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 119.58(13) yes
C3 . C4 . H41 . 118.9 no
C5 . C4 . H41 . 121.6 no
C4 . C5 . C6 . 121.08(14) yes
C4 . C5 . H51 . 118.9 no
C6 . C5 . H51 . 120.0 no
C5 . C6 . C1 . 120.57(13) yes
C5 . C6 . C7 . 116.99(12) yes
C1 . C6 . C7 . 122.34(12) yes
C6 . C7 . N1 . 125.56(13) yes
C6 . C7 . H71 . 116.7 no
N1 . C7 . H71 . 117.7 no
N1 . C8 . C9 . 117.08(11) yes
N1 . C8 . C13 . 107.06(10) yes
C9 . C8 . C13 . 110.67(11) yes
N1 . C8 . H81 . 106.1 no
C9 . C8 . H81 . 108.5 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 108.83(11) yes
C8 . C9 . H91 . 110.8 no
C10 . C9 . H91 . 108.7 no
C8 . C9 . H92 . 109.7 no
C10 . C9 . H92 . 111.8 no
H91 . C9 . H92 . 107.0 no
C9 . C10 . C11 . 112.03(12) yes
C9 . C10 . H101 . 108.9 no
C11 . C10 . H101 . 108.3 no
C9 . C10 . H102 . 109.9 no
C11 . C10 . H102 . 108.1 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 112.26(12) yes
C10 . C11 . H111 . 110.1 no
C12 . C11 . H111 . 109.8 no
C10 . C11 . H112 . 107.8 no
C12 . C11 . H112 . 107.5 no
H111 . C11 . H112 . 109.4 no
C11 . C12 . C13 . 109.91(12) yes
C11 . C12 . H121 . 110.0 no
C13 . C12 . H121 . 109.9 no
C11 . C12 . H122 . 110.0 no
C13 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 107.7 no
C8 . C13 . C12 . 110.48(11) yes
C8 . C13 . N2 . 107.30(10) yes
C12 . C13 . N2 . 115.85(11) yes
C8 . C13 . H131 . 107.3 no
C12 . C13 . H131 . 105.2 no
N2 . C13 . H131 . 110.4 no
N2 . C14 . C15 . 125.83(13) yes
N2 . C14 . H141 . 117.6 no
C15 . C14 . H141 . 116.5 no
C14 . C15 . C16 . 122.77(12) yes
C14 . C15 . C20 . 116.41(12) yes
C16 . C15 . C20 . 120.80(12) yes
C15 . C16 . O2 . 125.47(12) yes
C15 . C16 . C17 . 116.60(11) yes
O2 . C16 . C17 . 117.93(12) yes
C16 . C17 . O4 . 114.22(11) yes
C16 . C17 . C18 . 121.27(13) yes
O4 . C17 . C18 . 124.50(12) yes
C17 . C18 . C19 . 120.96(13) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 120.0 no
C18 . C19 . C20 . 119.38(13) yes
C18 . C19 . H191 . 118.7 no
C20 . C19 . H191 . 121.9 no
C15 . C20 . C19 . 120.97(13) yes
C15 . C20 . H201 . 119.2 no
C19 . C20 . H201 . 119.9 no
O3 . C21 . C22 . 107.54(12) yes
O3 . C21 . H211 . 108.4 no
C22 . C21 . H211 . 109.9 no
O3 . C21 . H212 . 109.5 no
C22 . C21 . H212 . 110.5 no
H211 . C21 . H212 . 110.9 no
C21 . C22 . H221 . 109.0 no
C21 . C22 . H222 . 110.8 no
H221 . C22 . H222 . 110.0 no
C21 . C22 . H223 . 109.2 no
H221 . C22 . H223 . 109.4 no
H222 . C22 . H223 . 108.4 no
O4 . C23 . C24 . 107.41(14) yes
O4 . C23 . H231 . 109.4 no
C24 . C23 . H231 . 110.6 no
O4 . C23 . H232 . 109.2 no
C24 . C23 . H232 . 111.8 no
H231 . C23 . H232 . 108.4 no
C23 . C24 . H241 . 110.2 no
C23 . C24 . H242 . 110.5 no
H241 . C24 . H242 . 109.3 no
C23 . C24 . H243 . 109.9 no
H241 . C24 . H243 . 107.7 no
H242 . C24 . H243 . 109.2 no
N3 . C25 . C26 . 179.4(2) yes
C25 . C26 . H261 . 110.1 no
C25 . C26 . H262 . 109.9 no
H261 . C26 . H262 . 109.7 no
C25 . C26 . H263 . 109.0 no
H261 . C26 . H263 . 109.2 no
H262 . C26 . H263 . 109.0 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
Cu2 . N1 . 1.9683(10) yes
Cu2 . N2 . 1.9572(12) yes
Cu2 . O1 . 1.9180(10) yes
Cu2 . O2 . 1.9351(9) yes
Cu2 . O5 . 2.4245(10) yes
N1 . C7 . 1.2856(18) yes
N1 . C8 . 1.4748(18) yes
N2 . C13 . 1.4728(16) yes
N2 . C14 . 1.2832(17) yes
N3 . C25 . 1.138(3) yes
O1 . C1 . 1.3053(16) yes
O2 . C16 . 1.3039(16) yes
O3 . C2 . 1.3624(18) yes
O3 . C21 . 1.4310(17) yes
O4 . C17 . 1.3671(19) yes
O4 . C23 . 1.4364(13) yes
O5 . H1 . 0.834 no
O5 . H2 . 0.835 no
C1 . C2 . 1.4357(19) yes
C1 . C6 . 1.4175(19) yes
C2 . C3 . 1.3862(18) yes
C3 . C4 . 1.408(2) yes
C3 . H31 . 0.915 no
C4 . C5 . 1.372(2) yes
C4 . H41 . 0.923 no
C5 . C6 . 1.4205(19) yes
C5 . H51 . 0.938 no
C6 . C7 . 1.4404(19) yes
C7 . H71 . 0.932 no
C8 . C9 . 1.5269(18) yes
C8 . C13 . 1.5350(18) yes
C8 . H81 . 0.984 no
C9 . C10 . 1.530(2) yes
C9 . H91 . 0.967 no
C9 . H92 . 0.967 no
C10 . C11 . 1.520(2) yes
C10 . H101 . 0.964 no
C10 . H102 . 0.969 no
C11 . C12 . 1.530(2) yes
C11 . H111 . 0.963 no
C11 . H112 . 0.955 no
C12 . C13 . 1.524(2) yes
C12 . H121 . 0.955 no
C12 . H122 . 0.949 no
C13 . H131 . 0.954 no
C14 . C15 . 1.4381(18) yes
C14 . H141 . 0.938 no
C15 . C16 . 1.4201(19) yes
C15 . C20 . 1.4189(18) yes
C16 . C17 . 1.4350(18) yes
C17 . C18 . 1.3834(18) yes
C18 . C19 . 1.406(2) yes
C18 . H181 . 0.920 no
C19 . C20 . 1.371(2) yes
C19 . H191 . 0.928 no
C20 . H201 . 0.926 no
C21 . C22 . 1.506(2) yes
C21 . H211 . 0.961 no
C21 . H212 . 0.962 no
C22 . H221 . 0.958 no
C22 . H222 . 0.958 no
C22 . H223 . 0.960 no
C23 . C24 . 1.504(3) yes
C23 . H231 . 0.949 no
C23 . H232 . 0.961 no
C24 . H241 . 0.972 no
C24 . H242 . 0.967 no
C24 . H243 . 0.948 no
C25 . C26 . 1.453(3) yes
C26 . H261 . 0.944 no
C26 . H262 . 0.948 no
C26 . H263 . 0.953 no
