#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:37:38 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180513 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/82/7218203.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_7218203
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         'C68 H78 N6 O10 Zn2'
_chemical_formula_sum            'C68 H78 N6 O10 Zn2'
_chemical_formula_weight         1270.14
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                96.615(3)
_cell_angle_beta                 102.460(3)
_cell_angle_gamma                99.944(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9315(7)
_cell_length_b                   11.2063(8)
_cell_length_c                   13.3817(9)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      4.06
_cell_volume                     1556.69(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.979
_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  0.0345
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28581
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.305
_diffrn_reflns_theta_min         4.056
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0429P)²+1.3281P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5065
_reflns_number_total             5584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           3t
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218203
#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   0.758
_shelx_estimated_absorpt_t_max   0.944
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.39326(2) 0.47003(2) 0.40880(2) 0.02157(9) Uani 1 1 d . .
N1 N 0.25332(15) 0.42222(15) 0.27534(12) 0.0209(3) Uani 1 1 d . .
N2 N -0.14090(14) 0.33989(14) -0.01380(12) 0.0194(3) Uani 1 1 d . .
N3 N -0.61675(18) 0.3198(2) -0.07780(15) 0.0413(5) Uani 1 1 d . U
C1 C 0.28905(19) 0.3956(2) 0.18730(15) 0.0282(4) Uani 1 1 d . .
H1A H 0.3770 0.3961 0.1912 0.034 Uiso 1 1 calc R U
C2 C 0.20486(18) 0.3676(2) 0.09127(15) 0.0266(4) Uani 1 1 d . .
H2A H 0.2346 0.3486 0.0308 0.032 Uiso 1 1 calc R U
C3 C 0.07572(17) 0.36725(16) 0.08345(14) 0.0188(4) Uani 1 1 d . .
C4 C 0.03849(18) 0.39447(18) 0.17521(15) 0.0224(4) Uani 1 1 d . .
H4A H -0.0487 0.3951 0.1736 0.027 Uiso 1 1 calc R U
C5 C 0.12885(18) 0.42055(18) 0.26866(15) 0.0228(4) Uani 1 1 d . .
H5A H 0.1017 0.4380 0.3306 0.027 Uiso 1 1 calc R U
C6 C -0.01982(17) 0.33842(16) -0.01829(14) 0.0182(4) Uani 1 1 d . .
C7 C 0.01602(17) 0.31184(17) -0.11104(14) 0.0195(4) Uani 1 1 d . .
H7A H 0.1031 0.3124 -0.1107 0.023 Uiso 1 1 calc R U
C8 C -0.07752(17) 0.28441(17) -0.20448(14) 0.0193(4) Uani 1 1 d . .
C9 C -0.20332(17) 0.28587(17) -0.19870(14) 0.0202(4) Uani 1 1 d . .
H9A H -0.2702 0.2671 -0.2602 0.024 Uiso 1 1 calc R U
C10 C -0.23097(17) 0.31461(17) -0.10334(14) 0.0194(4) Uani 1 1 d . .
C11 C -0.5192(2) 0.3256(3) 0.0048(2) 0.0583(7) Uani 1 1 d . U
H11A H -0.5377 0.3294 0.0711 0.070 Uiso 1 1 calc R U
C12 C -0.3943(2) 0.3262(3) -0.00016(18) 0.0476(6) Uani 1 1 d . U
H12A H -0.3295 0.3327 0.0614 0.057 Uiso 1 1 calc R U
C13 C -0.36442(18) 0.31745(18) -0.09499(15) 0.0225(4) Uani 1 1 d . U
C14 C -0.4642(2) 0.3083(2) -0.18023(17) 0.0350(5) Uani 1 1 d . .
H14A H -0.4490 0.3013 -0.2477 0.042 Uiso 1 1 calc R U
C15 C -0.5862(2) 0.3094(2) -0.16766(17) 0.0344(5) Uani 1 1 d . .
H15A H -0.6526 0.3020 -0.2283 0.041 Uiso 1 1 calc R U
C16 C -0.04761(17) 0.25439(17) -0.30629(14) 0.0205(4) Uani 1 1 d . .
C17 C -0.12919(19) 0.2731(2) -0.39675(15) 0.0267(4) Uani 1 1 d . .
H17A H -0.2016 0.3076 -0.3920 0.032 Uiso 1 1 calc R U
C18 C -0.1059(2) 0.2423(2) -0.49235(15) 0.0298(5) Uani 1 1 d . .
H18A H -0.1619 0.2566 -0.5527 0.036 Uiso 1 1 calc R U
C19 C -0.00111(19) 0.19038(19) -0.50181(15) 0.0250(4) Uani 1 1 d . .
C20 C 0.08259(18) 0.17274(19) -0.41303(15) 0.0242(4) Uani 1 1 d . .
H20A H 0.1555 0.1391 -0.4181 0.029 Uiso 1 1 calc R U
C21 C 0.05836(17) 0.20487(18) -0.31657(14) 0.0216(4) Uani 1 1 d . .
H21A H 0.1157 0.1927 -0.2561 0.026 Uiso 1 1 calc R U
O1 O 0.00790(14) 0.15973(15) -0.60079(10) 0.0322(3) Uani 1 1 d . .
C22 C 0.11784(18) 0.11513(19) -0.61986(15) 0.0252(4) Uani 1 1 d . .
H22A H 0.1267 0.0405 -0.5882 0.030 Uiso 1 1 calc R U
H22B H 0.1969 0.1783 -0.5909 0.030 Uiso 1 1 calc R U
C23 C 0.09324(19) 0.08646(19) -0.73662(15) 0.0253(4) Uani 1 1 d . .
H23A H 0.0669 0.1575 -0.7666 0.030 Uiso 1 1 calc R U
H23B H 0.0209 0.0153 -0.7621 0.030 Uiso 1 1 calc R U
C24 C 0.20719(19) 0.05778(19) -0.77602(15) 0.0258(4) Uani 1 1 d . .
H24A H 0.2356 -0.0122 -0.7456 0.031 Uiso 1 1 calc R U
H24B H 0.2791 0.1297 -0.7539 0.031 Uiso 1 1 calc R U
C25 C 0.1716(2) 0.02616(19) -0.89426(15) 0.0270(4) Uani 1 1 d . .
H25A H 0.1071 -0.0516 -0.9146 0.032 Uiso 1 1 calc R U
H25B H 0.1308 0.0912 -0.9231 0.032 Uiso 1 1 calc R U
C26 C 0.2824(2) 0.0125(2) -0.94331(15) 0.0287(4) Uani 1 1 d . .
H26A H 0.3233 -0.0530 -0.9156 0.034 Uiso 1 1 calc R U
H26B H 0.3470 0.0901 -0.9240 0.034 Uiso 1 1 calc R U
C27 C 0.2397(2) -0.0190(2) -1.06115(16) 0.0328(5) Uani 1 1 d . .
H27A H 0.1745 -0.0963 -1.0799 0.039 Uiso 1 1 calc R U
H27B H 0.1987 0.0466 -1.0884 0.039 Uiso 1 1 calc R U
C28 C 0.3480(2) -0.0340(2) -1.11352(16) 0.0347(5) Uani 1 1 d . .
H28A H 0.3908 -0.0980 -1.0850 0.042 Uiso 1 1 calc R U
H28B H 0.4120 0.0440 -1.0969 0.042 Uiso 1 1 calc R U
C29 C 0.3024(2) -0.0694(3) -1.23106(17) 0.0446(6) Uani 1 1 d . .
H29A H 0.2329 -0.1433 -1.2478 0.053 Uiso 1 1 calc R U
H29B H 0.2668 -0.0019 -1.2603 0.053 Uiso 1 1 calc R U
C30 C 0.4091(3) -0.0953(3) -1.28188(19) 0.0520(7) Uani 1 1 d . .
H30A H 0.4795 -0.0234 -1.2637 0.078 Uiso 1 1 calc R U
H30B H 0.3761 -0.1130 -1.3573 0.078 Uiso 1 1 calc R U
H30C H 0.4403 -0.1661 -1.2573 0.078 Uiso 1 1 calc R U
O40 O 0.42855(14) 0.65570(13) 0.41445(11) 0.0302(3) Uani 1 1 d . .
O41 O 0.58990(16) 0.69734(14) 0.55380(13) 0.0415(4) Uani 1 1 d . .
C40 C 0.51723(18) 0.72760(19) 0.48040(15) 0.0248(4) Uani 1 1 d . .
C41 C 0.5390(3) 0.8612(2) 0.4690(2) 0.0431(6) Uani 1 1 d . .
H41A H 0.5820 0.9112 0.5365 0.065 Uiso 1 1 calc R U
H41B H 0.4565 0.8838 0.4433 0.065 Uiso 1 1 calc R U
H41C H 0.5925 0.8755 0.4198 0.065 Uiso 1 1 calc R U
O50 O 0.55153(13) 0.46935(16) 0.34731(11) 0.0350(4) Uani 1 1 d . .
O51 O 0.71331(14) 0.50897(18) 0.48636(11) 0.0397(4) Uani 1 1 d . .
C50 C 0.66741(18) 0.48405(18) 0.39073(15) 0.0238(4) Uani 1 1 d . .
C51 C 0.7602(2) 0.4706(2) 0.32283(17) 0.0336(5) Uani 1 1 d . .
H51A H 0.8434 0.5241 0.3563 0.050 Uiso 1 1 calc R U
H51B H 0.7270 0.4939 0.2554 0.050 Uiso 1 1 calc R U
H51C H 0.7704 0.3852 0.3129 0.050 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
O41 Zn1 O51 89.71(8) 2_666 2_666
O41 Zn1 N1 100.75(6) 2_666 .
O51 Zn1 N1 100.43(6) 2_666 .
O41 Zn1 O40 160.18(6) 2_666 .
O51 Zn1 O40 88.43(7) 2_666 .
N1 Zn1 O40 98.99(6) . .
O41 Zn1 O50 87.94(7) 2_666 .
O51 Zn1 O50 160.34(6) 2_666 .
N1 Zn1 O50 99.19(6) . .
O40 Zn1 O50 87.21(7) . .
O41 Zn1 Zn1 77.60(4) 2_666 2_666
O51 Zn1 Zn1 83.81(4) 2_666 2_666
N1 Zn1 Zn1 175.49(5) . 2_666
O40 Zn1 Zn1 82.58(4) . 2_666
O50 Zn1 Zn1 76.62(4) . 2_666
C1 N1 C5 117.70(16) . .
C1 N1 Zn1 117.41(13) . .
C5 N1 Zn1 124.83(13) . .
C6 N2 C10 117.81(16) . .
C15 N3 C11 114.77(19) . .
N1 C1 C2 123.28(18) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.43(18) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C2 C3 C4 117.26(17) . .
C2 C3 C6 121.92(17) . .
C4 C3 C6 120.82(16) . .
C5 C4 C3 119.74(17) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
N1 C5 C4 122.58(17) . .
N1 C5 H5A 118.7 . .
C4 C5 H5A 118.7 . .
N2 C6 C7 123.12(16) . .
N2 C6 C3 115.32(16) . .
C7 C6 C3 121.55(16) . .
C6 C7 C8 119.34(16) . .
C6 C7 H7A 120.3 . .
C8 C7 H7A 120.3 . .
C9 C8 C7 116.97(17) . .
C9 C8 C16 120.30(16) . .
C7 C8 C16 122.73(16) . .
C10 C9 C8 120.19(16) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
N2 C10 C9 122.57(16) . .
N2 C10 C13 116.12(16) . .
C9 C10 C13 121.30(16) . .
N3 C11 C12 124.6(2) . .
N3 C11 H11A 117.7 . .
C12 C11 H11A 117.7 . .
C13 C12 C11 119.4(2) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C12 C13 C14 116.44(19) . .
C12 C13 C10 120.77(18) . .
C14 C13 C10 122.77(18) . .
C13 C14 C15 120.1(2) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
N3 C15 C14 124.6(2) . .
N3 C15 H15A 117.7 . .
C14 C15 H15A 117.7 . .
C21 C16 C17 117.74(17) . .
C21 C16 C8 122.45(16) . .
C17 C16 C8 119.80(17) . .
C18 C17 C16 120.93(18) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C17 C18 C19 120.78(18) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
O1 C19 C20 125.79(18) . .
O1 C19 C18 114.80(17) . .
C20 C19 C18 119.40(18) . .
C19 C20 C21 119.27(17) . .
C19 C20 H20A 120.4 . .
C21 C20 H20A 120.4 . .
C20 C21 C16 121.84(17) . .
C20 C21 H21A 119.1 . .
C16 C21 H21A 119.1 . .
C19 O1 C22 119.77(15) . .
O1 C22 C23 105.19(15) . .
O1 C22 H22A 110.7 . .
C23 C22 H22A 110.7 . .
O1 C22 H22B 110.7 . .
C23 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
C22 C23 C24 114.59(17) . .
C22 C23 H23A 108.6 . .
C24 C23 H23A 108.6 . .
C22 C23 H23B 108.6 . .
C24 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 110.60(17) . .
C23 C24 H24A 109.5 . .
C25 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C26 C25 C24 115.21(17) . .
C26 C25 H25A 108.5 . .
C24 C25 H25A 108.5 . .
C26 C25 H25B 108.5 . .
C24 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
C25 C26 C27 112.28(17) . .
C25 C26 H26A 109.1 . .
C27 C26 H26A 109.1 . .
C25 C26 H26B 109.1 . .
C27 C26 H26B 109.1 . .
H26A C26 H26B 107.9 . .
C28 C27 C26 114.00(18) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.6 . .
C27 C28 C29 113.03(19) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C27 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C30 C29 C28 112.7(2) . .
C30 C29 H29A 109.1 . .
C28 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C28 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C40 O40 Zn1 123.49(13) . .
C40 O41 Zn1 130.96(14) . 2_666
O41 C40 O40 125.2(2) . .
O41 C40 C41 117.35(19) . .
O40 C40 C41 117.42(18) . .
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 130.81(13) . .
C50 O51 Zn1 123.66(13) . 2_666
O50 C50 O51 125.00(19) . .
O50 C50 C51 117.91(18) . .
O51 C50 C51 117.09(18) . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O41 2.0244(16) 2_666
Zn1 O51 2.0259(15) 2_666
Zn1 N1 2.0334(15) .
Zn1 O40 2.0390(15) .
Zn1 O50 2.0707(14) .
Zn1 Zn1 2.9116(5) 2_666
N1 C1 1.337(3) .
N1 C5 1.341(2) .
N2 C6 1.341(2) .
N2 C10 1.342(2) .
N3 C15 1.314(3) .
N3 C11 1.346(3) .
C1 C2 1.376(3) .
C1 H1A 0.9500 .
C2 C3 1.392(3) .
C2 H2A 0.9500 .
C3 C4 1.392(3) .
C3 C6 1.489(3) .
C4 C5 1.381(3) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.396(3) .
C7 C8 1.398(3) .
C7 H7A 0.9500 .
C8 C9 1.397(3) .
C8 C16 1.484(3) .
C9 C10 1.389(3) .
C9 H9A 0.9500 .
C10 C13 1.492(2) .
C11 C12 1.381(3) .
C11 H11A 0.9500 .
C12 C13 1.374(3) .
C12 H12A 0.9500 .
C13 C14 1.378(3) .
C14 C15 1.381(3) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.394(3) .
C16 C17 1.401(3) .
C17 C18 1.375(3) .
C17 H17A 0.9500 .
C18 C19 1.394(3) .
C18 H18A 0.9500 .
C19 O1 1.358(2) .
C19 C20 1.391(3) .
C20 C21 1.393(3) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.439(2) .
C22 C23 1.513(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.522(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.529(3) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.518(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.525(3) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.523(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.526(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.523(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O40 C40 1.251(3) .
O41 C40 1.243(2) .
O41 Zn1 2.0243(16) 2_666
C40 C41 1.505(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O50 C50 1.248(2) .
O51 C50 1.249(3) .
O51 Zn1 2.0260(15) 2_666
C50 C51 1.516(3) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
