#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218195.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_7218195
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         'C31 H31 N3 O9 Zn2'
_chemical_formula_sum            'C31 H31 N3 O9 Zn2'
_chemical_formula_weight         720.37
_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                 90.562(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9713(10)
_cell_length_b                   15.4036(16)
_cell_length_c                   25.046(3)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.36
_cell_measurement_theta_min      3.37
_cell_volume                     3075.2(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.974
_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  0.0831
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27516
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.177
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0579P)²+7.9070P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4159
_reflns_number_total             5485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           3s
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_original_cell_volume        3075.1(6)
_cod_database_code               7218195
#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   0.669
_shelx_estimated_absorpt_t_max   0.953
#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 0.32814(8) 0.18211(4) 0.28502(2) 0.02334(19) Uani 1 1 d . .
Zn2 Zn 0.18117(8) 0.29755(4) 0.20620(2) 0.02341(19) Uani 1 1 d . .
N1 N 0.0646(5) 0.3784(2) 0.15347(15) 0.0222(8) Uani 1 1 d . .
N2 N -0.2509(5) 0.5040(2) 0.00000(14) 0.0201(8) Uani 1 1 d . .
N3 N -0.5594(5) 0.3953(2) -0.15971(15) 0.0210(8) Uani 1 1 d . .
C1 C -0.0069(6) 0.3470(3) 0.10900(18) 0.0232(10) Uani 1 1 d . .
H1A H -0.0040 0.2862 0.1029 0.028 Uiso 1 1 calc R U
C2 C -0.0844(6) 0.3993(3) 0.07190(18) 0.0221(10) Uani 1 1 d . .
H2A H -0.1326 0.3747 0.0405 0.027 Uiso 1 1 calc R U
C3 C -0.0921(6) 0.4892(3) 0.08043(18) 0.0198(9) Uani 1 1 d . .
C4 C -0.0212(6) 0.5208(3) 0.12715(18) 0.0247(10) Uani 1 1 d . .
H4A H -0.0250 0.5812 0.1349 0.030 Uiso 1 1 calc R U
C5 C 0.0543(6) 0.4644(3) 0.16215(18) 0.0227(10) Uani 1 1 d . .
H5A H 0.1019 0.4871 0.1941 0.027 Uiso 1 1 calc R U
C6 C -0.1750(6) 0.5461(3) 0.03984(17) 0.0183(9) Uani 1 1 d . .
C7 C -0.1723(6) 0.6363(3) 0.04350(18) 0.0217(10) Uani 1 1 d . .
H7A H -0.1147 0.6639 0.0722 0.026 Uiso 1 1 calc R U
C8 C -0.2546(6) 0.6860(3) 0.00469(17) 0.0206(9) Uani 1 1 d . .
C9 C -0.3360(6) 0.6412(3) -0.03660(18) 0.0200(9) Uani 1 1 d . .
H9A H -0.3949 0.6722 -0.0637 0.024 Uiso 1 1 calc R U
C10 C -0.3301(6) 0.5505(3) -0.03782(17) 0.0189(9) Uani 1 1 d . .
C11 C -0.5552(6) 0.4828(3) -0.16419(19) 0.0233(10) Uani 1 1 d . .
H11A H -0.6047 0.5089 -0.1949 0.028 Uiso 1 1 calc R U
C12 C -0.4823(6) 0.5353(3) -0.12629(18) 0.0229(10) Uani 1 1 d . .
H12A H -0.4812 0.5965 -0.1312 0.027 Uiso 1 1 calc R U
C13 C -0.4102(6) 0.4991(3) -0.08078(18) 0.0191(9) Uani 1 1 d . .
C14 C -0.4128(6) 0.4083(3) -0.07695(18) 0.0215(10) Uani 1 1 d . .
H14A H -0.3623 0.3804 -0.0470 0.026 Uiso 1 1 calc R U
C15 C -0.4880(6) 0.3599(3) -0.11620(18) 0.0217(10) Uani 1 1 d . .
H15A H -0.4897 0.2985 -0.1125 0.026 Uiso 1 1 calc R U
C16 C -0.2562(6) 0.7821(3) 0.00795(19) 0.0245(10) Uani 1 1 d . .
C17 C -0.2418(6) 0.8248(3) 0.05680(19) 0.0256(10) Uani 1 1 d . .
H17A H -0.2320 0.7915 0.0886 0.031 Uiso 1 1 calc R U
C18 C -0.2414(7) 0.9139(3) 0.0601(2) 0.0286(11) Uani 1 1 d . .
H18A H -0.2321 0.9413 0.0940 0.034 Uiso 1 1 calc R U
C19 C -0.2545(7) 0.9643(3) 0.0142(2) 0.0281(11) Uani 1 1 d . .
C20 C -0.2707(7) 0.9232(3) -0.0347(2) 0.0303(11) Uani 1 1 d . .
H20A H -0.2815 0.9567 -0.0664 0.036 Uiso 1 1 calc R U
C21 C -0.2713(7) 0.8333(3) -0.03752(19) 0.0273(11) Uani 1 1 d . .
H21A H -0.2823 0.8061 -0.0714 0.033 Uiso 1 1 calc R U
O1 O -0.2510(5) 1.05185(19) 0.02187(14) 0.0339(9) Uani 1 1 d . .
C22 C -0.2544(8) 1.1063(3) -0.0246(2) 0.0348(12) Uani 1 1 d . .
H22A H -0.3620 1.0994 -0.0441 0.042 Uiso 1 1 calc R U
H22B H -0.1616 1.0909 -0.0488 0.042 Uiso 1 1 calc R U
C23 C -0.2346(8) 1.1990(3) -0.0048(2) 0.0397(14) Uani 1 1 d . .
H23A H -0.3316 1.2148 0.0169 0.059 Uiso 1 1 calc R U
H23B H -0.2274 1.2384 -0.0355 0.059 Uiso 1 1 calc R U
H23C H -0.1320 1.2038 0.0169 0.059 Uiso 1 1 calc R U
O30 O 0.5024(5) 0.1796(2) 0.22628(15) 0.0397(9) Uani 1 1 d . .
O31 O 0.3921(5) 0.2641(2) 0.16407(14) 0.0320(8) Uani 1 1 d . .
C30 C 0.5057(6) 0.2162(3) 0.18229(19) 0.0265(10) Uani 1 1 d . .
C31 C 0.6534(8) 0.1993(4) 0.1466(2) 0.0445(15) Uani 1 1 d . .
H31A H 0.7563 0.1965 0.1683 0.067 Uiso 1 1 calc R U
H31B H 0.6628 0.2464 0.1205 0.067 Uiso 1 1 calc R U
H31C H 0.6371 0.1441 0.1279 0.067 Uiso 1 1 calc R U
O40 O 0.1905(5) 0.0922(2) 0.24426(14) 0.0349(9) Uani 1 1 d . .
O41 O 0.0849(5) 0.1805(2) 0.18284(16) 0.0407(10) Uani 1 1 d . .
C40 C 0.1033(6) 0.1082(3) 0.2042(2) 0.0273(11) Uani 1 1 d . .
C41 C 0.0085(8) 0.0322(3) 0.1792(2) 0.0419(14) Uani 1 1 d . .
H41A H -0.1094 0.0346 0.1898 0.063 Uiso 1 1 calc R U
H41B H 0.0583 -0.0225 0.1914 0.063 Uiso 1 1 calc R U
H41C H 0.0156 0.0358 0.1402 0.063 Uiso 1 1 calc R U
O50 O 0.1128(4) 0.2143(2) 0.32522(14) 0.0300(8) Uani 1 1 d . .
O51 O 0.0063(5) 0.3033(3) 0.26460(15) 0.0436(10) Uani 1 1 d . .
C50 C 0.0013(6) 0.2634(3) 0.3075(2) 0.0276(11) Uani 1 1 d . .
C51 C -0.1501(8) 0.2764(4) 0.3423(3) 0.0485(16) Uani 1 1 d . .
H51A H -0.1434 0.3334 0.3596 0.073 Uiso 1 1 calc R U
H51B H -0.1532 0.2309 0.3696 0.073 Uiso 1 1 calc R U
H51C H -0.2522 0.2734 0.3202 0.073 Uiso 1 1 calc R U
O60 O 0.4231(5) 0.2995(2) 0.31041(15) 0.0360(9) Uani 1 1 d . .
O61 O 0.3216(5) 0.3859(2) 0.24679(14) 0.0352(9) Uani 1 1 d . .
C60 C 0.4081(6) 0.3720(3) 0.28833(19) 0.0240(10) Uani 1 1 d . .
C61 C 0.5029(7) 0.4476(3) 0.3124(2) 0.0358(12) Uani 1 1 d . .
H61A H 0.5141 0.4393 0.3510 0.054 Uiso 1 1 calc R U
H61B H 0.4415 0.5016 0.3051 0.054 Uiso 1 1 calc R U
H61C H 0.6146 0.4511 0.2965 0.054 Uiso 1 1 calc R U
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
N3 Zn1 O30 100.49(15) 4_666 .
N3 Zn1 O40 100.07(14) 4_666 .
O30 Zn1 O40 89.58(16) . .
N3 Zn1 O60 98.44(14) 4_666 .
O30 Zn1 O60 89.35(16) . .
O40 Zn1 O60 161.35(14) . .
N3 Zn1 O50 99.94(14) 4_666 .
O30 Zn1 O50 159.55(14) . .
O40 Zn1 O50 87.78(15) . .
O60 Zn1 O50 86.74(15) . .
N3 Zn1 Zn2 177.38(11) 4_666 .
O30 Zn1 Zn2 78.07(10) . .
O40 Zn1 Zn2 82.15(10) . .
O60 Zn1 Zn2 79.41(10) . .
O50 Zn1 Zn2 81.48(9) . .
O61 Zn2 O51 89.37(17) . .
O61 Zn2 N1 99.29(14) . .
O51 Zn2 N1 97.37(15) . .
O61 Zn2 O41 159.94(14) . .
O51 Zn2 O41 89.22(18) . .
N1 Zn2 O41 100.74(15) . .
O61 Zn2 O31 88.58(16) . .
O51 Zn2 O31 161.63(14) . .
N1 Zn2 O31 100.97(14) . .
O41 Zn2 O31 86.50(16) . .
O61 Zn2 Zn1 81.53(10) . .
O51 Zn2 Zn1 79.17(10) . .
N1 Zn2 Zn1 176.46(12) . .
O41 Zn2 Zn1 78.56(10) . .
O31 Zn2 Zn1 82.48(9) . .
C1 N1 C5 117.7(4) . .
C1 N1 Zn2 120.6(3) . .
C5 N1 Zn2 121.8(3) . .
C6 N2 C10 118.5(4) . .
C15 N3 C11 117.5(4) . .
C15 N3 Zn1 119.8(3) . 4_465
C11 N3 Zn1 122.7(3) . 4_465
N1 C1 C2 122.5(4) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C1 C2 C3 119.8(4) . .
C1 C2 H2A 120.1 . .
C3 C2 H2A 120.1 . .
C4 C3 C2 117.3(4) . .
C4 C3 C6 122.9(4) . .
C2 C3 C6 119.7(4) . .
C5 C4 C3 119.4(4) . .
C5 C4 H4A 120.3 . .
C3 C4 H4A 120.3 . .
N1 C5 C4 123.3(4) . .
N1 C5 H5A 118.4 . .
C4 C5 H5A 118.4 . .
N2 C6 C7 122.8(4) . .
N2 C6 C3 114.8(4) . .
C7 C6 C3 122.4(4) . .
C6 C7 C8 119.6(4) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C7 C8 C9 117.1(4) . .
C7 C8 C16 120.9(4) . .
C9 C8 C16 122.0(4) . .
C10 C9 C8 119.6(4) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
N2 C10 C9 122.3(4) . .
N2 C10 C13 115.1(4) . .
C9 C10 C13 122.5(4) . .
N3 C11 C12 122.8(4) . .
N3 C11 H11A 118.6 . .
C12 C11 H11A 118.6 . .
C11 C12 C13 120.0(4) . .
C11 C12 H12A 120.0 . .
C13 C12 H12A 120.0 . .
C12 C13 C14 116.8(4) . .
C12 C13 C10 123.7(4) . .
C14 C13 C10 119.5(4) . .
C15 C14 C13 120.1(4) . .
C15 C14 H14A 119.9 . .
C13 C14 H14A 119.9 . .
N3 C15 C14 122.8(4) . .
N3 C15 H15A 118.6 . .
C14 C15 H15A 118.6 . .
C21 C16 C17 117.3(4) . .
C21 C16 C8 121.5(4) . .
C17 C16 C8 121.2(4) . .
C18 C17 C16 121.6(4) . .
C18 C17 H17A 119.2 . .
C16 C17 H17A 119.2 . .
C17 C18 C19 120.5(4) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
O1 C19 C20 125.4(4) . .
O1 C19 C18 115.8(4) . .
C20 C19 C18 118.8(4) . .
C21 C20 C19 120.2(4) . .
C21 C20 H20A 119.9 . .
C19 C20 H20A 119.9 . .
C20 C21 C16 121.6(4) . .
C20 C21 H21A 119.2 . .
C16 C21 H21A 119.2 . .
C19 O1 C22 117.7(4) . .
O1 C22 C23 106.6(4) . .
O1 C22 H22A 110.4 . .
C23 C22 H22A 110.4 . .
O1 C22 H22B 110.4 . .
C23 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C30 O30 Zn1 131.0(3) . .
C30 O31 Zn2 123.5(3) . .
O30 C30 O31 124.9(5) . .
O30 C30 C31 118.2(4) . .
O31 C30 C31 116.9(4) . .
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 . .
C40 O40 Zn1 124.5(3) . .
C40 O41 Zn2 128.7(3) . .
O40 C40 O41 126.1(5) . .
O40 C40 C41 116.9(4) . .
O41 C40 C41 117.0(5) . .
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 . .
C50 O50 Zn1 124.6(3) . .
C50 O51 Zn2 129.1(3) . .
O51 C50 O50 125.5(5) . .
O51 C50 C51 117.9(5) . .
O50 C50 C51 116.6(4) . .
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 . .
C60 O60 Zn1 127.9(3) . .
C60 O61 Zn2 126.4(3) . .
O60 C60 O61 124.4(4) . .
O60 C60 C61 117.8(4) . .
O61 C60 C61 117.7(4) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.029(4) 4_666
Zn1 O30 2.034(4) .
Zn1 O40 2.035(3) .
Zn1 O60 2.059(3) .
Zn1 O50 2.059(3) .
Zn1 Zn2 2.8959(9) .
Zn2 O61 2.029(3) .
Zn2 O51 2.032(4) .
Zn2 N1 2.033(4) .
Zn2 O41 2.043(3) .
Zn2 O31 2.059(3) .
N1 C1 1.337(6) .
N1 C5 1.346(6) .
N2 C6 1.331(6) .
N2 C10 1.341(6) .
N3 C15 1.340(6) .
N3 C11 1.353(6) .
N3 Zn1 2.029(4) 4_465
C1 C2 1.372(6) .
C1 H1A 0.9500 .
C2 C3 1.403(6) .
C2 H2A 0.9500 .
C3 C4 1.383(6) .
C3 C6 1.492(6) .
C4 C5 1.370(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.393(6) .
C7 C8 1.396(6) .
C7 H7A 0.9500 .
C8 C9 1.398(6) .
C8 C16 1.483(6) .
C9 C10 1.398(6) .
C9 H9A 0.9500 .
C10 C13 1.477(6) .
C11 C12 1.372(6) .
C11 H11A 0.9500 .
C12 C13 1.389(6) .
C12 H12A 0.9500 .
C13 C14 1.401(6) .
C14 C15 1.368(6) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.389(7) .
C16 C17 1.392(6) .
C17 C18 1.376(6) .
C17 H17A 0.9500 .
C18 C19 1.389(7) .
C18 H18A 0.9500 .
C19 O1 1.363(5) .
C19 C20 1.384(7) .
C20 C21 1.386(6) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.434(6) .
C22 C23 1.519(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
O30 C30 1.238(6) .
O31 C30 1.252(6) .
C30 C31 1.508(7) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
O40 C40 1.240(6) .
O41 C40 1.244(6) .
C40 C41 1.525(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O50 C50 1.246(6) .
O51 C50 1.239(6) .
C50 C51 1.509(7) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O60 C60 1.251(5) .
O61 C60 1.261(6) .
C60 C61 1.511(6) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
