#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218196.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_7218196
loop_
_publ_author_name
'Klein, Y. Maximilian'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
'Crochet, Aurélien'
_publ_section_title
;
 Greasy tails switch 1D-coordination
 [{Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)}n]
 polymers to discrete
 [Zn2(OAc)4(4′-(4-ROC6H4)-4,2′:6′,4′′-tpy)2]
 complexes
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9915
_journal_paper_doi               10.1039/C4CE01422G
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C32 H33 N3 O9 Zn2'
_chemical_formula_sum            'C32 H33 N3 O9 Zn2'
_chemical_formula_weight         734.39
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.796(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1511(6)
_cell_length_b                   16.0769(12)
_cell_length_c                   24.7374(18)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.83
_cell_measurement_theta_min      3.28
_cell_volume                     3241.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77184
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_min         3.278
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0561P)²+3.1767P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5531
_reflns_number_total             5861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk31
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218196
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.893
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.32828(3) 0.68507(2) 0.28450(2) 0.02006(10) Uani 1 1 d . .
Zn2 Zn 0.18109(3) 0.80233(2) 0.20861(2) 0.01895(10) Uani 1 1 d . .
N1 N 0.4431(2) 0.60969(10) 0.33934(6) 0.0178(3) Uani 1 1 d . .
N2 N 0.74976(16) 0.50236(10) 0.50044(5) 0.0137(3) Uani 1 1 d . .
N3 N 1.06324(19) 0.61925(10) 0.65654(6) 0.0172(3) Uani 1 1 d . .
C1 C 0.4485(2) 0.52659(13) 0.33382(8) 0.0214(4) Uani 1 1 d . .
H1A H 0.3994 0.5022 0.3026 0.026 Uiso 1 1 calc R U
C2 C 0.5226(2) 0.47485(12) 0.37182(8) 0.0193(4) Uani 1 1 d . .
H2A H 0.5248 0.4164 0.3663 0.023 Uiso 1 1 calc R U
C3 C 0.5936(2) 0.50948(12) 0.41793(7) 0.0143(4) Uani 1 1 d . .
C4 C 0.5898(2) 0.59597(12) 0.42304(8) 0.0177(4) Uani 1 1 d . .
H4A H 0.6390 0.6222 0.4536 0.021 Uiso 1 1 calc R U
C5 C 0.5142(2) 0.64302(12) 0.38330(8) 0.0191(4) Uani 1 1 d . .
H5A H 0.5125 0.7018 0.3873 0.023 Uiso 1 1 calc R U
C6 C 0.6733(2) 0.45866(12) 0.46147(7) 0.0137(4) Uani 1 1 d . .
C7 C 0.6676(2) 0.37218(12) 0.46148(7) 0.0149(4) Uani 1 1 d . .
H7A H 0.6112 0.3433 0.4334 0.018 Uiso 1 1 calc R U
C8 C 0.7457(2) 0.32818(13) 0.50328(7) 0.0152(4) Uani 1 1 d . .
C9 C 0.8257(2) 0.37425(12) 0.54363(7) 0.0144(4) Uani 1 1 d . .
H9A H 0.8807 0.3468 0.5727 0.017 Uiso 1 1 calc R U
C10 C 0.8239(2) 0.46070(11) 0.54087(7) 0.0133(4) Uani 1 1 d . .
C11 C 0.9953(2) 0.64918(12) 0.61104(8) 0.0191(4) Uani 1 1 d . .
H11A H 1.0010 0.7073 0.6043 0.023 Uiso 1 1 calc R U
C12 C 0.9173(2) 0.59909(12) 0.57352(8) 0.0184(4) Uani 1 1 d . .
H12A H 0.8709 0.6227 0.5416 0.022 Uiso 1 1 calc R U
C13 C 0.9068(2) 0.51384(12) 0.58244(7) 0.0141(4) Uani 1 1 d . .
C14 C 0.9744(2) 0.48278(12) 0.63018(8) 0.0203(4) Uani 1 1 d . .
H14A H 0.9678 0.4251 0.6383 0.024 Uiso 1 1 calc R U
C15 C 1.0516(3) 0.53721(13) 0.66585(8) 0.0222(4) Uani 1 1 d . .
H15A H 1.0982 0.5155 0.6983 0.027 Uiso 1 1 calc R U
C16 C 0.7445(2) 0.23631(13) 0.50442(7) 0.0168(4) Uani 1 1 d . .
C17 C 0.7554(3) 0.19251(12) 0.55343(8) 0.0204(4) Uani 1 1 d . .
H17A H 0.7639 0.2224 0.5865 0.024 Uiso 1 1 calc R U
C18 C 0.7538(3) 0.10684(13) 0.55435(8) 0.0247(4) Uani 1 1 d . .
H18A H 0.7621 0.0782 0.5879 0.030 Uiso 1 1 calc R U
C19 C 0.7402(3) 0.06185(14) 0.50614(8) 0.0265(5) Uani 1 1 d . .
C20 C 0.7320(3) 0.10447(13) 0.45704(9) 0.0260(5) Uani 1 1 d . .
H20A H 0.7251 0.0745 0.4240 0.031 Uiso 1 1 calc R U
C21 C 0.7341(3) 0.19029(12) 0.45659(8) 0.0207(4) Uani 1 1 d . .
H21A H 0.7283 0.2188 0.4230 0.025 Uiso 1 1 calc R U
O1 O 0.7324(2) -0.02232(10) 0.51158(7) 0.0381(4) Uani 1 1 d . .
C22 C 0.7023(3) -0.06946(15) 0.46357(10) 0.0384(6) Uani 1 1 d . .
H22A H 0.7963 -0.0644 0.4389 0.046 Uiso 1 1 calc R U
H22B H 0.6027 -0.0486 0.4446 0.046 Uiso 1 1 calc R U
C23 C 0.6786(3) -0.15986(16) 0.47988(11) 0.0367(6) Uani 1 1 d . .
H23A H 0.5849 -0.1641 0.5048 0.044 Uiso 1 1 calc R U
H23B H 0.6527 -0.1935 0.4473 0.044 Uiso 1 1 calc R U
C24 C 0.8284(4) -0.19334(19) 0.50684(13) 0.0506(7) Uani 1 1 d . .
H24A H 0.9195 -0.1927 0.4814 0.076 Uiso 1 1 calc R U
H24B H 0.8081 -0.2506 0.5186 0.076 Uiso 1 1 calc R U
H24C H 0.8564 -0.1589 0.5383 0.076 Uiso 1 1 calc R U
C30 C 0.4992(3) 0.72620(14) 0.18196(9) 0.0266(5) Uani 1 1 d . .
C31 C 0.6445(3) 0.7132(2) 0.14527(13) 0.0532(8) Uani 1 1 d . .
H31A H 0.7466 0.7211 0.1660 0.080 Uiso 1 1 calc R U
H31B H 0.6394 0.7534 0.1155 0.080 Uiso 1 1 calc R U
H31C H 0.6413 0.6566 0.1306 0.080 Uiso 1 1 calc R U
O30 O 0.4958(2) 0.68436(13) 0.22447(7) 0.0441(5) Uani 1 1 d . .
O31 O 0.39123(18) 0.77639(10) 0.16678(6) 0.0264(3) Uani 1 1 d . .
C40 C 0.4054(3) 0.86877(13) 0.29122(8) 0.0244(4) Uani 1 1 d . .
C41 C 0.5045(3) 0.93837(16) 0.31643(10) 0.0395(6) Uani 1 1 d . .
H41A H 0.5149 0.9291 0.3555 0.059 Uiso 1 1 calc R U
H41B H 0.4491 0.9915 0.3097 0.059 Uiso 1 1 calc R U
H41C H 0.6138 0.9396 0.3005 0.059 Uiso 1 1 calc R U
O40 O 0.4226(2) 0.79737(10) 0.31064(7) 0.0355(4) Uani 1 1 d . .
O41 O 0.3146(2) 0.88687(10) 0.25177(6) 0.0334(4) Uani 1 1 d . .
C50 C 0.0090(3) 0.76040(14) 0.31071(8) 0.0252(4) Uani 1 1 d . .
C51 C -0.1377(3) 0.7724(2) 0.34686(12) 0.0501(7) Uani 1 1 d . .
H51A H -0.1380 0.8294 0.3609 0.075 Uiso 1 1 calc R U
H51B H -0.1313 0.7331 0.3771 0.075 Uiso 1 1 calc R U
H51C H -0.2389 0.7625 0.3260 0.075 Uiso 1 1 calc R U
O50 O 0.11969(18) 0.71228(9) 0.32679(6) 0.0253(3) Uani 1 1 d . .
O51 O 0.0110(2) 0.80080(12) 0.26757(7) 0.0438(5) Uani 1 1 d . .
C60 C 0.1055(3) 0.61902(13) 0.20122(8) 0.0242(4) Uani 1 1 d . .
C61 C 0.0089(3) 0.54910(16) 0.17478(11) 0.0405(6) Uani 1 1 d . .
H61A H -0.0987 0.5446 0.1917 0.061 Uiso 1 1 calc R U
H61B H 0.0688 0.4966 0.1794 0.061 Uiso 1 1 calc R U
H61C H -0.0058 0.5609 0.1361 0.061 Uiso 1 1 calc R U
O60 O 0.1918(2) 0.60108(10) 0.24171(6) 0.0330(4) Uani 1 1 d . .
O61 O 0.0908(2) 0.69011(10) 0.18108(7) 0.0350(4) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O30 Zn1 O60 89.09(8) . .
O30 Zn1 N1 100.15(7) . .
O60 Zn1 N1 101.21(7) . .
O30 Zn1 O50 160.45(6) . .
O60 Zn1 O50 87.47(7) . .
N1 Zn1 O50 99.40(6) . .
O30 Zn1 O40 89.01(8) . .
O60 Zn1 O40 160.33(6) . .
N1 Zn1 O40 98.40(7) . .
O50 Zn1 O40 87.79(7) . .
O30 Zn1 Zn2 78.88(5) . .
O60 Zn1 Zn2 82.92(4) . .
N1 Zn1 Zn2 175.77(5) . .
O50 Zn1 Zn2 81.60(4) . .
O40 Zn1 Zn2 77.50(4) . .
O51 Zn2 N3 98.14(7) . 4_475
O51 Zn2 O41 89.81(8) . .
N3 Zn2 O41 99.37(7) 4_475 .
O51 Zn2 O31 160.53(6) . .
N3 Zn2 O31 101.33(6) 4_475 .
O41 Zn2 O31 87.50(7) . .
O51 Zn2 O61 88.99(8) . .
N3 Zn2 O61 99.79(7) 4_475 .
O41 Zn2 O61 160.78(6) . .
O31 Zn2 O61 87.28(7) . .
O51 Zn2 Zn1 78.91(5) . .
N3 Zn2 Zn1 176.14(5) 4_475 .
O41 Zn2 Zn1 83.18(4) . .
O31 Zn2 Zn1 81.62(4) . .
O61 Zn2 Zn1 77.77(5) . .
C5 N1 C1 117.83(16) . .
C5 N1 Zn1 119.55(13) . .
C1 N1 Zn1 122.61(13) . .
C6 N2 C10 118.38(17) . .
C11 N3 C15 117.94(16) . .
C11 N3 Zn2 119.76(13) . 4_676
C15 N3 Zn2 122.30(13) . 4_676
N1 C1 C2 122.79(18) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 119.27(18) . .
C1 C2 H2A 120.4 . .
C3 C2 H2A 120.4 . .
C2 C3 C4 117.65(17) . .
C2 C3 C6 123.05(17) . .
C4 C3 C6 119.30(17) . .
C5 C4 C3 119.45(18) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 122.98(18) . .
N1 C5 H5A 118.5 . .
C4 C5 H5A 118.5 . .
N2 C6 C7 122.63(16) . .
N2 C6 C3 115.18(16) . .
C7 C6 C3 122.19(16) . .
C6 C7 C8 119.39(17) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C9 C8 C7 117.59(19) . .
C9 C8 C16 121.30(16) . .
C7 C8 C16 121.11(16) . .
C10 C9 C8 119.34(17) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
N2 C10 C9 122.68(17) . .
N2 C10 C13 115.06(16) . .
C9 C10 C13 122.26(16) . .
N3 C11 C12 122.59(18) . .
N3 C11 H11A 118.7 . .
C12 C11 H11A 118.7 . .
C11 C12 C13 119.87(18) . .
C11 C12 H12A 120.1 . .
C13 C12 H12A 120.1 . .
C14 C13 C12 117.67(17) . .
C14 C13 C10 123.43(17) . .
C12 C13 C10 118.90(17) . .
C15 C14 C13 119.02(18) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
N3 C15 C14 122.90(18) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
C21 C16 C17 117.91(19) . .
C21 C16 C8 120.91(16) . .
C17 C16 C8 121.18(17) . .
C18 C17 C16 121.02(19) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 120.26(19) . .
C17 C18 H18A 119.9 . .
C19 C18 H18A 119.9 . .
O1 C19 C20 124.9(2) . .
O1 C19 C18 115.68(19) . .
C20 C19 C18 119.4(2) . .
C21 C20 C19 119.8(2) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C16 121.55(19) . .
C20 C21 H21A 119.2 . .
C16 C21 H21A 119.2 . .
C19 O1 C22 116.96(18) . .
O1 C22 C23 107.91(19) . .
O1 C22 H22A 110.1 . .
C23 C22 H22A 110.1 . .
O1 C22 H22B 110.1 . .
C23 C22 H22B 110.1 . .
H22A C22 H22B 108.4 . .
C24 C23 C22 111.1(2) . .
C24 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O31 C30 O30 125.3(2) . .
O31 C30 C31 117.5(2) . .
O30 C30 C31 117.2(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 O30 Zn1 129.48(15) . .
C30 O31 Zn2 124.65(14) . .
O41 C40 O40 125.1(2) . .
O41 C40 C41 117.20(19) . .
O40 C40 C41 117.69(19) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 O40 Zn1 130.02(14) . .
C40 O41 Zn2 124.08(14) . .
O50 C50 O51 125.2(2) . .
O50 C50 C51 117.6(2) . .
O51 C50 C51 117.2(2) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 O50 Zn1 124.64(13) . .
C50 O51 Zn2 129.64(15) . .
O60 C60 O61 125.4(2) . .
O60 C60 C61 117.3(2) . .
O61 C60 C61 117.3(2) . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 O60 Zn1 124.11(15) . .
C60 O61 Zn2 129.47(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O30 2.0310(17) .
Zn1 O60 2.0368(16) .
Zn1 N1 2.0373(16) .
Zn1 O50 2.0558(15) .
Zn1 O40 2.0628(16) .
Zn1 Zn2 2.9078(4) .
Zn2 O51 2.0265(17) .
Zn2 N3 2.0339(16) 4_475
Zn2 O41 2.0345(16) .
Zn2 O31 2.0562(15) .
Zn2 O61 2.0608(16) .
N1 C5 1.337(3) .
N1 C1 1.344(3) .
N2 C6 1.339(2) .
N2 C10 1.341(2) .
N3 C11 1.337(3) .
N3 C15 1.342(3) .
N3 Zn2 2.0339(16) 4_676
C1 C2 1.387(3) .
C1 H1A 0.9500 .
C2 C3 1.388(3) .
C2 H2A 0.9500 .
C3 C4 1.397(3) .
C3 C6 1.494(2) .
C4 C5 1.379(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.391(3) .
C7 C8 1.399(3) .
C7 H7A 0.9500 .
C8 C9 1.397(3) .
C8 C16 1.477(3) .
C9 C10 1.392(3) .
C9 H9A 0.9500 .
C10 C13 1.492(2) .
C11 C12 1.378(3) .
C11 H11A 0.9500 .
C12 C13 1.391(3) .
C12 H12A 0.9500 .
C13 C14 1.389(3) .
C14 C15 1.387(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.397(3) .
C16 C17 1.404(3) .
C17 C18 1.377(3) .
C17 H17A 0.9500 .
C18 C19 1.398(3) .
C18 H18A 0.9500 .
C19 O1 1.361(3) .
C19 C20 1.395(3) .
C20 C21 1.380(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.427(3) .
C22 C23 1.521(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.484(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C30 O31 1.248(3) .
C30 O30 1.249(3) .
C30 C31 1.517(3) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C40 O41 1.251(3) .
C40 O40 1.251(3) .
C40 C41 1.510(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C50 O50 1.249(3) .
C50 O51 1.250(3) .
C50 C51 1.516(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C60 O60 1.249(3) .
C60 O61 1.252(3) .
C60 C61 1.516(3) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
