#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:36:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180512 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/81/7218198.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_7218198
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         '2(C72 H82 N6 O18 Zn4), 3(H2 O)'
_chemical_formula_sum            'C144 H164 N12 O39 Zn8'
_chemical_formula_weight         3216.06
_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                104.114(4)
_cell_angle_beta                 112.607(4)
_cell_angle_gamma                109.132(3)
_cell_formula_units_Z            1
_cell_length_a                   15.1693(8)
_cell_length_b                   17.4457(10)
_cell_length_c                   17.6212(16)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      67.75
_cell_measurement_theta_min      2.96
_cell_volume                     3683.4(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.959
_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  0.0505
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43849
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.277
_diffrn_reflns_theta_min         2.999
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         12927
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.1136P)²+6.0985P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10051
_reflns_number_total             12927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce01422g2.cif
_cod_data_source_block           jmk36
_cod_depositor_comments
'Adding full bibliography for 7218194--7218205.cif.'
_cod_database_code               7218198
#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   0.850
_shelx_estimated_absorpt_t_max   0.940
#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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.58761(5) 1.02963(4) 0.23829(4) 0.02919(17) Uani 1 1 d . . . . .
Zn2 Zn 1.42599(4) 0.84753(3) 0.17870(4) 0.02495(16) Uani 1 1 d . . . . .
Zn3 Zn 0.58653(4) 0.43511(4) 0.19461(4) 0.02395(16) Uani 1 1 d . . . . .
Zn4 Zn 0.42626(4) 0.45983(4) 0.23380(4) 0.02443(16) Uani 1 1 d . . . . .
N1 N 1.3146(3) 0.7227(2) 0.1436(2) 0.0217(7) Uani 1 1 d . . . . .
N2 N 1.0052(3) 0.4686(2) 0.1065(2) 0.0193(7) Uani 1 1 d . . . . .
N3 N 0.6963(3) 0.4209(2) 0.1611(2) 0.0225(7) Uani 1 1 d . . . . .
N4 N 0.3186(3) 0.4772(2) 0.2694(2) 0.0236(7) Uani 1 1 d . . . . .
N5 N 0.0107(3) 0.4192(2) 0.3248(2) 0.0181(6) Uani 1 1 d . . . . .
N6 N -0.3026(3) 0.1549(2) 0.2719(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 1.3286(3) 0.6501(3) 0.1195(3) 0.0242(8) Uani 1 1 d . . . . .
H1A H 1.3914 0.6573 0.1157 0.029 Uiso 1 1 calc R U . . .
C2 C 1.2555(3) 0.5655(3) 0.1001(3) 0.0230(8) Uani 1 1 d . . . . .
H2A H 1.2687 0.5161 0.0842 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1627(3) 0.5536(3) 0.1042(2) 0.0176(8) Uani 1 1 d . . . . .
C4 C 1.1480(3) 0.6286(3) 0.1281(3) 0.0219(8) Uani 1 1 d . . . . .
H4A H 1.0849 0.6229 0.1309 0.026 Uiso 1 1 calc R U . . .
C5 C 1.2249(3) 0.7112(3) 0.1479(3) 0.0247(9) Uani 1 1 d . . . . .
H5A H 1.2140 0.7618 0.1651 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0803(3) 0.4653(3) 0.0861(2) 0.0172(7) Uani 1 1 d . . . . .
C7 C 1.0815(3) 0.3853(3) 0.0502(3) 0.0196(8) Uani 1 1 d . . . . .
H7A H 1.1358 0.3853 0.0358 0.024 Uiso 1 1 calc R U . . .
C8 C 1.0023(3) 0.3050(3) 0.0354(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.9257(3) 0.3100(3) 0.0589(3) 0.0203(8) Uani 1 1 d . . . . .
H9A H 0.8715 0.2574 0.0515 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9291(3) 0.3921(3) 0.0929(3) 0.0190(8) Uani 1 1 d . . . . .
C11 C 0.6797(3) 0.3402(3) 0.1141(3) 0.0264(9) Uani 1 1 d . . . . .
H11A H 0.6153 0.2893 0.0964 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7521(3) 0.3270(3) 0.0898(3) 0.0247(8) Uani 1 1 d . . . . .
H12A H 0.7371 0.2683 0.0559 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8469(3) 0.4008(3) 0.1158(2) 0.0182(8) Uani 1 1 d . . . . .
C14 C 0.8630(3) 0.4848(3) 0.1639(3) 0.0209(8) Uani 1 1 d . . . . .
H14A H 0.9263 0.5370 0.1819 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7873(3) 0.4925(3) 0.1853(3) 0.0231(8) Uani 1 1 d . . . . .
H15A H 0.7999 0.5505 0.2186 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9958(4) 0.2171(3) -0.0058(3) 0.0263(9) Uani 1 1 d . . . . .
C17 C 1.0871(4) 0.2084(3) 0.0053(3) 0.0329(10) Uani 1 1 d . . . . .
H17A H 1.1564 0.2597 0.0400 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0766(5) 0.1235(4) -0.0350(3) 0.0429(12) Uani 1 1 d . . . . .
H18A H 1.1394 0.1175 -0.0261 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9757(5) 0.0483(3) -0.0877(4) 0.0464(14) Uani 1 1 d . . . . .
C20 C 0.8849(5) 0.0573(3) -0.0982(4) 0.0437(12) Uani 1 1 d . . . . .
H20A H 0.8155 0.0061 -0.1332 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8951(4) 0.1394(3) -0.0583(3) 0.0369(11) Uani 1 1 d . . . . .
H21A H 0.8319 0.1444 -0.0663 0.044 Uiso 1 1 calc R U . . .
O1 O 0.9505(4) -0.0394(3) -0.1330(3) 0.0664(12) Uani 1 1 d . . . . .
C22 C 1.0347(5) -0.0552(5) -0.1273(4) 0.0593(16) Uani 1 1 d . . . . .
H22A H 1.0853 -0.0400 -0.0635 0.071 Uiso 1 1 calc R U . . .
H22B H 1.0748 -0.0181 -0.1492 0.071 Uiso 1 1 calc R U . . .
C23 C 0.9862(5) -0.1558(4) -0.1871(4) 0.0565(15) Uani 1 1 d . . . . .
H23A H 1.0461 -0.1710 -0.1758 0.068 Uiso 1 1 calc R U . . .
H23B H 0.9398 -0.1911 -0.1683 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9215(5) -0.1828(5) -0.2856(5) 0.0579(15) Uani 1 1 d . . . . .
H24A H 0.9176 -0.2399 -0.3181 0.069 Uiso 1 1 calc R U . . .
H24B H 0.9615 -0.1372 -0.3006 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8088(5) -0.1951(5) -0.3229(5) 0.0650(17) Uani 1 1 d . . . . .
H25A H 0.7707 -0.2355 -0.3023 0.078 Uiso 1 1 calc R U . . .
H25B H 0.8126 -0.1363 -0.2962 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7423(6) -0.2321(6) -0.4237(5) 0.0789(18) Uani 1 1 d . U . . .
H26A H 0.7745 -0.1856 -0.4416 0.095 Uiso 1 1 calc R U . . .
H26B H 0.7528 -0.2834 -0.4491 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6265(6) -0.2623(7) -0.4700(6) 0.0938(19) Uani 1 1 d . U . . .
H27A H 0.5988 -0.2867 -0.5361 0.113 Uiso 1 1 calc R U . . .
H27B H 0.6152 -0.2093 -0.4538 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5576(7) -0.3325(7) -0.4516(6) 0.109(3) Uani 1 1 d . U . . .
H28A H 0.5560 -0.3896 -0.4781 0.163 Uiso 1 1 calc R U . . .
H28B H 0.4838 -0.3401 -0.4788 0.163 Uiso 1 1 calc R U . . .
H28C H 0.5886 -0.3129 -0.3859 0.163 Uiso 1 1 calc R U . . .
C29 C 0.2353(3) 0.4049(3) 0.2545(3) 0.0233(8) Uani 1 1 d . . . . .
H29A H 0.2279 0.3474 0.2268 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1602(3) 0.4105(3) 0.2778(3) 0.0234(8) Uani 1 1 d . . . . .
H30A H 0.1022 0.3575 0.2659 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1691(3) 0.4937(3) 0.3186(2) 0.0181(8) Uani 1 1 d . . . . .
C32 C 0.2559(3) 0.5689(3) 0.3336(3) 0.0243(8) Uani 1 1 d . . . . .
H32A H 0.2653 0.6272 0.3610 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3276(3) 0.5573(3) 0.3081(3) 0.0266(9) Uani 1 1 d . . . . .
H33A H 0.3863 0.6089 0.3188 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0885(3) 0.4992(3) 0.3454(3) 0.0191(8) Uani 1 1 d . . . . .
C35 C 0.0920(3) 0.5793(3) 0.3868(3) 0.0199(8) Uani 1 1 d . . . . .
H35A H 0.1486 0.6343 0.4008 0.024 Uiso 1 1 calc R U . . .
C36 C 0.0124(3) 0.5792(3) 0.4080(3) 0.0203(8) Uani 1 1 d . . . . .
C37 C -0.0670(3) 0.4960(3) 0.3879(3) 0.0212(8) Uani 1 1 d . . . . .
H37A H -0.1217 0.4927 0.4027 0.025 Uiso 1 1 calc R U . . .
C38 C -0.0654(3) 0.4181(3) 0.3461(3) 0.0192(8) Uani 1 1 d . . . . .
C39 C -0.3183(3) 0.2264(3) 0.2968(3) 0.0282(9) Uani 1 1 d . . . . .
H39A H -0.3831 0.2172 0.2978 0.034 Uiso 1 1 calc R U . . .
C40 C -0.2446(3) 0.3126(3) 0.3209(3) 0.0253(9) Uani 1 1 d . . . . .
H40A H -0.2590 0.3612 0.3376 0.030 Uiso 1 1 calc R U . . .
C41 C -0.1497(3) 0.3273(3) 0.3206(3) 0.0200(8) Uani 1 1 d . . . . .
C42 C -0.1342(3) 0.2530(3) 0.2935(3) 0.0244(8) Uani 1 1 d . . . . .
H42A H -0.0706 0.2601 0.2912 0.029 Uiso 1 1 calc R U . . .
C43 C -0.2120(4) 0.1694(3) 0.2701(3) 0.0269(9) Uani 1 1 d . . . . .
H43A H -0.2002 0.1195 0.2517 0.032 Uiso 1 1 calc R U . . .
C44 C 0.0088(3) 0.6630(3) 0.4472(3) 0.0212(8) Uani 1 1 d . . . . .
C45 C -0.0895(4) 0.6613(3) 0.4316(3) 0.0281(9) Uani 1 1 d . . . . .
H45A H -0.1543 0.6058 0.3968 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0938(4) 0.7391(3) 0.4661(3) 0.0331(10) Uani 1 1 d . . . . .
H46A H -0.1611 0.7369 0.4553 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0006(4) 0.8209(3) 0.5167(3) 0.0288(9) Uani 1 1 d . . . . .
C48 C 0.0976(4) 0.8244(3) 0.5311(3) 0.0288(9) Uani 1 1 d . . . . .
H48A H 0.1617 0.8803 0.5646 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1017(3) 0.7460(3) 0.4967(3) 0.0242(8) Uani 1 1 d . . . . .
H49A H 0.1692 0.7488 0.5071 0.029 Uiso 1 1 calc R U . . .
O2 O -0.0125(3) 0.8944(2) 0.5496(2) 0.0386(8) Uani 1 1 d . . . . .
C50 C 0.0834(5) 0.9788(3) 0.6088(4) 0.0486(14) Uani 1 1 d . . . . .
H50A H 0.1234 0.9950 0.5772 0.058 Uiso 1 1 calc R U . . .
H50B H 0.1313 0.9751 0.6633 0.058 Uiso 1 1 calc R U . . .
C51 C 0.0502(6) 1.0491(4) 0.6363(4) 0.0512(14) Uani 1 1 d . . . . .
H51A H 0.1152 1.1086 0.6712 0.061 Uiso 1 1 calc R U . . .
H51B H -0.0007 1.0494 0.5807 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0006(7) 1.0363(4) 0.6891(5) 0.0677(18) Uani 1 1 d . . . . .
H52A H 0.0547 1.0432 0.7479 0.081 Uiso 1 1 calc R U . . .
H52B H -0.0587 0.9740 0.6575 0.081 Uiso 1 1 calc R U . . .
C53 C -0.0471(6) 1.1019(4) 0.7090(5) 0.0655(17) Uani 1 1 d . . . . .
H53A H -0.0964 1.0996 0.6510 0.079 Uiso 1 1 calc R U . . .
H53B H -0.0900 1.0814 0.7372 0.079 Uiso 1 1 calc R U . . .
C54 C 0.0373(6) 1.1939(4) 0.7690(4) 0.0580(16) Uani 1 1 d . . . . .
H54A H 0.0772 1.2160 0.7392 0.070 Uiso 1 1 calc R U . . .
H54B H 0.0893 1.1958 0.8256 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0106(6) 1.2561(4) 0.7926(4) 0.0547(15) Uani 1 1 d . . . . .
H55A H -0.0539 1.2318 0.8192 0.066 Uiso 1 1 calc R U . . .
H55B H 0.0496 1.3161 0.8391 0.066 Uiso 1 1 calc R U . . .
C56 C -0.0788(7) 1.2654(5) 0.7141(4) 0.077(2) Uani 1 1 d . . . . .
H56A H -0.0407 1.2795 0.6813 0.115 Uiso 1 1 calc R U . . .
H56B H -0.0950 1.3139 0.7345 0.115 Uiso 1 1 calc R U . . .
H56C H -0.1464 1.2092 0.6738 0.115 Uiso 1 1 calc R U . . .
O60 O 1.4738(3) 1.0076(2) 0.1163(3) 0.0537(11) Uani 1 1 d . . . . .
O61 O 1.3488(3) 0.8700(2) 0.0683(2) 0.0351(7) Uani 1 1 d . . . . .
C60 C 1.3858(4) 0.9396(3) 0.0585(3) 0.0303(10) Uani 1 1 d . . . . .
C61 C 1.3187(5) 0.9431(4) -0.0282(4) 0.0564(16) Uani 1 1 d . . . . .
H61A H 1.2591 0.8829 -0.0720 0.085 Uiso 1 1 calc R U . . .
H61B H 1.3640 0.9647 -0.0534 0.085 Uiso 1 1 calc R U . . .
H61C H 1.2892 0.9838 -0.0157 0.085 Uiso 1 1 calc R U . . .
O70 O 1.4994(4) 1.0605(3) 0.2927(4) 0.0747(16) Uani 1 1 d . . . . .
O71 O 1.3754(3) 0.9224(2) 0.2431(2) 0.0412(8) Uani 1 1 d . . . . .
C70 C 1.4152(4) 1.0042(3) 0.2837(3) 0.0352(11) Uani 1 1 d . . . . .
C71 C 1.3613(5) 1.0401(4) 0.3286(4) 0.0546(15) Uani 1 1 d . . . . .
H71A H 1.2851 0.9958 0.2989 0.082 Uiso 1 1 calc R U . . .
H71B H 1.3660 1.0957 0.3231 0.082 Uiso 1 1 calc R U . . .
H71C H 1.3978 1.0522 0.3929 0.082 Uiso 1 1 calc R U . . .
C80 C 1.6216(4) 0.9375(3) 0.3616(3) 0.0351(10) Uani 1 1 d . . . . .
O80 O 1.6570(3) 1.0026(3) 0.3466(3) 0.0577(12) Uani 1 1 d . . . . .
O81 O 1.5347(3) 0.8682(2) 0.3061(2) 0.0494(10) Uani 1 1 d . . . . .
C81 C 1.6884(5) 0.9392(4) 0.4524(4) 0.0570(16) Uani 1 1 d . . . . .
H81A H 1.7355 0.9132 0.4478 0.086 Uiso 1 1 calc R U . . .
H81B H 1.6401 0.9043 0.4693 0.086 Uiso 1 1 calc R U . . .
H81C H 1.7329 1.0013 0.4987 0.086 Uiso 1 1 calc R U . . .
O90 O 1.6427(3) 0.9587(2) 0.1761(3) 0.0417(8) Uani 1 1 d . . . . .
O91 O 1.5179(3) 0.8207(2) 0.1295(3) 0.0449(9) Uani 1 1 d . . . . .
C90 C 1.6004(4) 0.8754(3) 0.1355(3) 0.0309(10) Uani 1 1 d . . . . .
C91 C 1.6511(5) 0.8375(4) 0.0893(5) 0.0509(14) Uani 1 1 d . . . . .
H91A H 1.6403 0.7794 0.0906 0.076 Uiso 1 1 calc R U . . .
H91B H 1.7288 0.8787 0.1210 0.076 Uiso 1 1 calc R U . . .
H91C H 1.6175 0.8297 0.0262 0.076 Uiso 1 1 calc R U . . .
O100 O 0.6423(3) 0.5706(2) 0.2349(2) 0.0372(8) Uani 1 1 d . . . . .
O101 O 0.5067(3) 0.5850(2) 0.2461(2) 0.0362(7) Uani 1 1 d . . . . .
C100 C 0.5949(4) 0.6150(3) 0.2481(3) 0.0279(9) Uani 1 1 d . . . . .
C101 C 0.6481(5) 0.7120(3) 0.2667(4) 0.0458(13) Uani 1 1 d . . . . .
H10A H 0.6108 0.7197 0.2120 0.069 Uiso 1 1 calc R U . . .
H10B H 0.7241 0.7318 0.2838 0.069 Uiso 1 1 calc R U . . .
H10C H 0.6441 0.7479 0.3164 0.069 Uiso 1 1 calc R U . . .
O110 O 0.6663(2) 0.4617(2) 0.3291(2) 0.0298(7) Uani 1 1 d . . . . .
O111 O 0.5486(3) 0.4922(3) 0.3583(2) 0.0435(9) Uani 1 1 d . . . . .
C110 C 0.6325(3) 0.4842(3) 0.3814(3) 0.0275(9) Uani 1 1 d . . . . .
C111 C 0.7010(5) 0.5025(4) 0.4788(3) 0.0476(14) Uani 1 1 d . . . . .
H11B H 0.7105 0.4501 0.4811 0.071 Uiso 1 1 calc R U . . .
H11C H 0.6651 0.5150 0.5125 0.071 Uiso 1 1 calc R U . . .
H11D H 0.7719 0.5545 0.5060 0.071 Uiso 1 1 calc R U . . .
O120 O 0.4930(3) 0.3066(2) 0.1700(2) 0.0363(7) Uani 1 1 d . . . . .
O121 O 0.3759(3) 0.3271(2) 0.2075(3) 0.0393(8) Uani 1 1 d . . . . .
C120 C 0.4149(3) 0.2803(3) 0.1825(3) 0.0283(9) Uani 1 1 d . . . . .
C121 C 0.3644(4) 0.1833(3) 0.1679(4) 0.0436(12) Uani 1 1 d . . . . .
H12B H 0.3663 0.1460 0.1176 0.065 Uiso 1 1 calc R U . . .
H12C H 0.2892 0.1632 0.1533 0.065 Uiso 1 1 calc R U . . .
H12D H 0.4052 0.1780 0.2233 0.065 Uiso 1 1 calc R U . . .
O130 O 0.4759(3) 0.4157(3) 0.0710(2) 0.0421(9) Uani 1 1 d . . . . .
O131 O 0.3436(3) 0.4183(2) 0.0952(2) 0.0319(7) Uani 1 1 d . . . . .
C130 C 0.3856(4) 0.4118(3) 0.0462(3) 0.0275(9) Uani 1 1 d . . . . .
C131 C 0.3224(5) 0.4007(4) -0.0500(3) 0.0486(14) Uani 1 1 d . . . . .
H13A H 0.3716 0.4383 -0.0645 0.073 Uiso 1 1 calc R U . . .
H13B H 0.2664 0.4188 -0.0553 0.073 Uiso 1 1 calc R U . . .
H13C H 0.2883 0.3378 -0.0923 0.073 Uiso 1 1 calc R U . . .
O400 O 0.4099(11) 0.7895(10) 0.3832(10) 0.097(5) Uani 0.5 1 d . . P A 1
O300 O 0.4010(14) 0.8472(14) 0.4169(13) 0.152(9) Uani 0.5 1 d . . P B 2
O200 O 0.3541(7) 0.7862(9) 0.5130(8) 0.133(7) Uani 0.5 1 d . . P . .
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
O60 Zn1 N6 98.01(14) . 1_765
O60 Zn1 O90 89.96(18) . .
N6 Zn1 O90 98.50(14) 1_765 .
O60 Zn1 O80 157.30(14) . .
N6 Zn1 O80 104.69(14) 1_765 .
O90 Zn1 O80 87.17(18) . .
O60 Zn1 O70 88.8(2) . .
N6 Zn1 O70 99.91(15) 1_765 .
O90 Zn1 O70 161.53(14) . .
O80 Zn1 O70 86.9(2) . .
O60 Zn1 Zn2 79.04(10) . .
N6 Zn1 Zn2 176.57(10) 1_765 .
O90 Zn1 Zn2 79.84(9) . .
O80 Zn1 Zn2 78.29(10) . .
O70 Zn1 Zn2 81.85(11) . .
O91 Zn2 N1 101.66(14) . .
O91 Zn2 O71 158.37(14) . .
N1 Zn2 O71 99.97(14) . .
O91 Zn2 O61 89.67(16) . .
N1 Zn2 O61 101.16(13) . .
O71 Zn2 O61 86.58(15) . .
O91 Zn2 O81 90.67(17) . .
N1 Zn2 O81 96.67(13) . .
O71 Zn2 O81 86.40(17) . .
O61 Zn2 O81 161.72(13) . .
O91 Zn2 Zn1 80.32(10) . .
N1 Zn2 Zn1 177.10(10) . .
O71 Zn2 Zn1 78.06(9) . .
O61 Zn2 Zn1 80.90(9) . .
O81 Zn2 Zn1 81.14(10) . .
O130 Zn3 N3 97.51(13) . .
O130 Zn3 O110 162.90(13) . .
N3 Zn3 O110 99.54(13) . .
O130 Zn3 O120 90.00(15) . .
N3 Zn3 O120 101.60(13) . .
O110 Zn3 O120 87.81(13) . .
O130 Zn3 O100 88.52(15) . .
N3 Zn3 O100 99.61(13) . .
O110 Zn3 O100 87.42(13) . .
O120 Zn3 O100 158.75(13) . .
O130 Zn3 Zn4 79.32(9) . .
N3 Zn3 Zn4 176.32(10) . .
O110 Zn3 Zn4 83.59(9) . .
O120 Zn3 Zn4 80.38(9) . .
O100 Zn3 Zn4 78.52(9) . .
O101 Zn4 O111 89.46(16) . .
O101 Zn4 N4 99.12(13) . .
O111 Zn4 N4 99.47(13) . .
O101 Zn4 O121 162.23(13) . .
O111 Zn4 O121 88.85(16) . .
N4 Zn4 O121 98.61(14) . .
O101 Zn4 O131 88.16(14) . .
O111 Zn4 O131 158.11(13) . .
N4 Zn4 O131 102.40(13) . .
O121 Zn4 O131 86.85(14) . .
O101 Zn4 Zn3 81.99(9) . .
O111 Zn4 Zn3 76.96(9) . .
N4 Zn4 Zn3 176.29(9) . .
O121 Zn4 Zn3 80.39(9) . .
O131 Zn4 Zn3 81.16(9) . .
C5 N1 C1 117.9(3) . .
C5 N1 Zn2 119.5(3) . .
C1 N1 Zn2 122.6(3) . .
C6 N2 C10 118.5(3) . .
C11 N3 C15 118.0(3) . .
C11 N3 Zn3 120.8(3) . .
C15 N3 Zn3 121.2(3) . .
C33 N4 C29 117.9(3) . .
C33 N4 Zn4 123.3(3) . .
C29 N4 Zn4 118.9(3) . .
C38 N5 C34 118.1(3) . .
C43 N6 C39 117.3(3) . .
C43 N6 Zn1 120.9(3) . 1_345
C39 N6 Zn1 121.8(3) . 1_345
N1 C1 C2 122.7(4) . .
N1 C1 H1A 118.6 . .
C2 C1 H1A 118.6 . .
C1 C2 C3 119.4(4) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C2 C3 C4 117.6(4) . .
C2 C3 C6 123.2(3) . .
C4 C3 C6 119.2(3) . .
C5 C4 C3 120.0(4) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
N1 C5 C4 122.4(4) . .
N1 C5 H5A 118.8 . .
C4 C5 H5A 118.8 . .
N2 C6 C7 122.5(3) . .
N2 C6 C3 115.0(3) . .
C7 C6 C3 122.5(3) . .
C6 C7 C8 119.5(4) . .
C6 C7 H7A 120.2 . .
C8 C7 H7A 120.2 . .
C9 C8 C7 117.1(4) . .
C9 C8 C16 120.3(4) . .
C7 C8 C16 122.6(4) . .
C10 C9 C8 119.8(4) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
N2 C10 C9 122.5(4) . .
N2 C10 C13 115.5(3) . .
C9 C10 C13 122.0(3) . .
N3 C11 C12 123.0(4) . .
N3 C11 H11A 118.5 . .
C12 C11 H11A 118.5 . .
C11 C12 C13 119.1(4) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C14 C13 C12 117.5(4) . .
C14 C13 C10 120.1(3) . .
C12 C13 C10 122.3(4) . .
C15 C14 C13 119.9(4) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N3 C15 C14 122.4(4) . .
N3 C15 H15A 118.8 . .
C14 C15 H15A 118.8 . .
C17 C16 C21 118.0(4) . .
C17 C16 C8 121.9(4) . .
C21 C16 C8 120.0(4) . .
C16 C17 C18 119.7(5) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C19 C18 C17 120.9(5) . .
C19 C18 H18A 119.6 . .
C17 C18 H18A 119.6 . .
O1 C19 C20 112.2(5) . .
O1 C19 C18 128.6(6) . .
C20 C19 C18 119.2(5) . .
C21 C20 C19 120.0(5) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C16 122.2(5) . .
C20 C21 H21A 118.9 . .
C16 C21 H21A 118.9 . .
C22 O1 C19 116.7(6) . .
O1 C22 C23 107.2(5) . .
O1 C22 H22A 110.3 . .
C23 C22 H22A 110.3 . .
O1 C22 H22B 110.3 . .
C23 C22 H22B 110.3 . .
H22A C22 H22B 108.5 . .
C24 C23 C22 114.5(5) . .
C24 C23 H23A 108.6 . .
C22 C23 H23A 108.6 . .
C24 C23 H23B 108.6 . .
C22 C23 H23B 108.6 . .
H23A C23 H23B 107.6 . .
C23 C24 C25 117.9(6) . .
C23 C24 H24A 107.8 . .
C25 C24 H24A 107.8 . .
C23 C24 H24B 107.8 . .
C25 C24 H24B 107.8 . .
H24A C24 H24B 107.2 . .
C26 C25 C24 116.0(6) . .
C26 C25 H25A 108.3 . .
C24 C25 H25A 108.3 . .
C26 C25 H25B 108.3 . .
C24 C25 H25B 108.3 . .
H25A C25 H25B 107.4 . .
C27 C26 C25 121.8(7) . .
C27 C26 H26A 106.9 . .
C25 C26 H26A 106.9 . .
C27 C26 H26B 106.9 . .
C25 C26 H26B 106.9 . .
H26A C26 H26B 106.7 . .
C26 C27 C28 117.5(8) . .
C26 C27 H27A 107.9 . .
C28 C27 H27A 107.9 . .
C26 C27 H27B 107.9 . .
C28 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N4 C29 C30 122.7(4) . .
N4 C29 H29A 118.6 . .
C30 C29 H29A 118.6 . .
C29 C30 C31 119.9(4) . .
C29 C30 H30A 120.1 . .
C31 C30 H30A 120.1 . .
C30 C31 C32 117.2(4) . .
C30 C31 C34 119.5(3) . .
C32 C31 C34 123.3(4) . .
C33 C32 C31 119.3(4) . .
C33 C32 H32A 120.4 . .
C31 C32 H32A 120.4 . .
N4 C33 C32 123.1(4) . .
N4 C33 H33A 118.5 . .
C32 C33 H33A 118.5 . .
N5 C34 C35 122.6(4) . .
N5 C34 C31 114.3(3) . .
C35 C34 C31 123.2(3) . .
C34 C35 C36 120.1(4) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C35 C36 C37 117.1(4) . .
C35 C36 C44 122.0(3) . .
C37 C36 C44 120.9(4) . .
C38 C37 C36 119.7(4) . .
C38 C37 H37A 120.2 . .
C36 C37 H37A 120.2 . .
N5 C38 C37 122.5(3) . .
N5 C38 C41 115.3(3) . .
C37 C38 C41 122.1(4) . .
N6 C39 C40 123.0(4) . .
N6 C39 H39A 118.5 . .
C40 C39 H39A 118.5 . .
C41 C40 C39 119.3(4) . .
C41 C40 H40A 120.4 . .
C39 C40 H40A 120.4 . .
C40 C41 C42 117.6(4) . .
C40 C41 C38 122.8(4) . .
C42 C41 C38 119.5(4) . .
C43 C42 C41 119.4(4) . .
C43 C42 H42A 120.3 . .
C41 C42 H42A 120.3 . .
N6 C43 C42 123.3(4) . .
N6 C43 H43A 118.4 . .
C42 C43 H43A 118.4 . .
C49 C44 C45 117.9(4) . .
C49 C44 C36 121.5(4) . .
C45 C44 C36 120.6(4) . .
C46 C45 C44 120.9(4) . .
C46 C45 H45A 119.6 . .
C44 C45 H45A 119.6 . .
C45 C46 C47 120.0(4) . .
C45 C46 H46A 120.0 . .
C47 C46 H46A 120.0 . .
C48 C47 O2 124.6(4) . .
C48 C47 C46 120.1(4) . .
O2 C47 C46 115.3(4) . .
C47 C48 C49 119.8(4) . .
C47 C48 H48A 120.1 . .
C49 C48 H48A 120.1 . .
C48 C49 C44 121.3(4) . .
C48 C49 H49A 119.3 . .
C44 C49 H49A 119.3 . .
C47 O2 C50 117.4(4) . .
O2 C50 C51 108.4(5) . .
O2 C50 H50A 110.0 . .
C51 C50 H50A 110.0 . .
O2 C50 H50B 110.0 . .
C51 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
C52 C51 C50 114.4(5) . .
C52 C51 H51A 108.7 . .
C50 C51 H51A 108.7 . .
C52 C51 H51B 108.7 . .
C50 C51 H51B 108.7 . .
H51A C51 H51B 107.6 . .
C51 C52 C53 115.4(5) . .
C51 C52 H52A 108.4 . .
C53 C52 H52A 108.4 . .
C51 C52 H52B 108.4 . .
C53 C52 H52B 108.4 . .
H52A C52 H52B 107.5 . .
C54 C53 C52 112.2(6) . .
C54 C53 H53A 109.2 . .
C52 C53 H53A 109.2 . .
C54 C53 H53B 109.2 . .
C52 C53 H53B 109.2 . .
H53A C53 H53B 107.9 . .
C53 C54 C55 111.5(6) . .
C53 C54 H54A 109.3 . .
C55 C54 H54A 109.3 . .
C53 C54 H54B 109.3 . .
C55 C54 H54B 109.3 . .
H54A C54 H54B 108.0 . .
C56 C55 C54 113.0(5) . .
C56 C55 H55A 109.0 . .
C54 C55 H55A 109.0 . .
C56 C55 H55B 109.0 . .
C54 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C60 O60 Zn1 130.0(3) . .
C60 O61 Zn2 125.4(3) . .
O61 C60 O60 124.7(4) . .
O61 C60 C61 117.9(4) . .
O60 C60 C61 117.4(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 . .
C70 O70 Zn1 124.7(3) . .
C70 O71 Zn2 130.4(3) . .
O71 C70 O70 124.8(4) . .
O71 C70 C71 118.2(4) . .
O70 C70 C71 116.9(5) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O80 C80 O81 124.3(5) . .
O80 C80 C81 118.8(5) . .
O81 C80 C81 116.9(4) . .
C80 O80 Zn1 130.5(3) . .
C80 O81 Zn2 125.6(3) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C90 O90 Zn1 127.1(3) . .
C90 O91 Zn2 127.6(3) . .
O91 C90 O90 125.1(4) . .
O91 C90 C91 116.8(4) . .
O90 C90 C91 118.1(4) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C100 O100 Zn3 127.9(3) . .
C100 O101 Zn4 124.7(3) . .
O101 C100 O100 125.5(4) . .
O101 C100 C101 117.3(4) . .
O100 C100 C101 117.3(4) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C110 O110 Zn3 122.3(3) . .
C110 O111 Zn4 131.5(3) . .
O111 C110 O110 124.9(4) . .
O111 C110 C111 119.2(4) . .
O110 C110 C111 115.9(4) . .
C110 C111 H11B 109.5 . .
C110 C111 H11C 109.5 . .
H11B C111 H11C 109.5 . .
C110 C111 H11D 109.5 . .
H11B C111 H11D 109.5 . .
H11C C111 H11D 109.5 . .
C120 O120 Zn3 126.6(3) . .
C120 O121 Zn4 126.6(3) . .
O121 C120 O120 125.8(4) . .
O121 C120 C121 117.1(4) . .
O120 C120 C121 117.2(4) . .
C120 C121 H12B 109.5 . .
C120 C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C120 C121 H12D 109.5 . .
H12B C121 H12D 109.5 . .
H12C C121 H12D 109.5 . .
C130 O130 Zn3 129.0(3) . .
C130 O131 Zn4 124.1(3) . .
O130 C130 O131 125.1(4) . .
O130 C130 C131 117.2(4) . .
O131 C130 C131 117.7(4) . .
C130 C131 H13A 109.5 . .
C130 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C130 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O60 2.015(4) .
Zn1 N6 2.031(3) 1_765
Zn1 O90 2.037(3) .
Zn1 O80 2.048(4) .
Zn1 O70 2.050(4) .
Zn1 Zn2 2.9144(8) .
Zn2 O91 2.018(3) .
Zn2 N1 2.028(3) .
Zn2 O71 2.046(3) .
Zn2 O61 2.056(3) .
Zn2 O81 2.063(3) .
Zn3 O130 2.032(3) .
Zn3 N3 2.035(3) .
Zn3 O110 2.047(3) .
Zn3 O120 2.048(3) .
Zn3 O100 2.054(3) .
Zn3 Zn4 2.8995(7) .
Zn4 O101 2.031(3) .
Zn4 O111 2.038(3) .
Zn4 N4 2.042(3) .
Zn4 O121 2.051(3) .
Zn4 O131 2.061(3) .
N1 C5 1.343(5) .
N1 C1 1.346(5) .
N2 C6 1.333(5) .
N2 C10 1.339(5) .
N3 C11 1.330(5) .
N3 C15 1.342(5) .
N4 C33 1.333(6) .
N4 C29 1.340(5) .
N5 C38 1.341(5) .
N5 C34 1.348(5) .
N6 C43 1.329(6) .
N6 C39 1.347(6) .
N6 Zn1 2.031(3) 1_345
C1 C2 1.383(6) .
C1 H1A 0.9500 .
C2 C3 1.386(6) .
C2 H2A 0.9500 .
C3 C4 1.391(5) .
C3 C6 1.494(5) .
C4 C5 1.378(6) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.394(5) .
C7 C8 1.398(5) .
C7 H7A 0.9500 .
C8 C9 1.394(5) .
C8 C16 1.481(6) .
C9 C10 1.387(6) .
C9 H9A 0.9500 .
C10 C13 1.489(5) .
C11 C12 1.386(6) .
C11 H11A 0.9500 .
C12 C13 1.388(6) .
C12 H12A 0.9500 .
C13 C14 1.388(6) .
C14 C15 1.374(6) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C17 1.386(6) .
C16 C21 1.404(6) .
C17 C18 1.404(7) .
C17 H17A 0.9500 .
C18 C19 1.386(8) .
C18 H18A 0.9500 .
C19 O1 1.383(6) .
C19 C20 1.384(8) .
C20 C21 1.361(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
O1 C22 1.364(8) .
C22 C23 1.546(9) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.478(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.493(9) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.492(10) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.453(10) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.521(11) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.374(6) .
C29 H29A 0.9500 .
C30 C31 1.389(6) .
C30 H30A 0.9500 .
C31 C32 1.398(6) .
C31 C34 1.492(5) .
C32 C33 1.378(6) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 C35 1.382(6) .
C35 C36 1.394(5) .
C35 H35A 0.9500 .
C36 C37 1.400(5) .
C36 C44 1.485(5) .
C37 C38 1.391(6) .
C37 H37A 0.9500 .
C38 C41 1.493(5) .
C39 C40 1.383(6) .
C39 H39A 0.9500 .
C40 C41 1.380(6) .
C40 H40A 0.9500 .
C41 C42 1.395(6) .
C42 C43 1.376(6) .
C42 H42A 0.9500 .
C43 H43A 0.9500 .
C44 C49 1.394(6) .
C44 C45 1.398(6) .
C45 C46 1.378(6) .
C45 H45A 0.9500 .
C46 C47 1.393(6) .
C46 H46A 0.9500 .
C47 C48 1.371(7) .
C47 O2 1.383(5) .
C48 C49 1.387(6) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
O2 C50 1.433(7) .
C50 C51 1.514(7) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.419(9) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.581(9) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.456(9) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.552(8) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.459(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
O60 C60 1.246(6) .
O61 C60 1.245(5) .
C60 C61 1.505(7) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
O70 C70 1.251(6) .
O71 C70 1.232(6) .
C70 C71 1.510(7) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C80 O80 1.226(6) .
C80 O81 1.242(6) .
C80 C81 1.516(7) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
O90 C90 1.251(6) .
O91 C90 1.246(6) .
C90 C91 1.499(7) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
O100 C100 1.254(5) .
O101 C100 1.250(5) .
C100 C101 1.501(6) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
O110 C110 1.258(5) .
O111 C110 1.246(5) .
C110 C111 1.506(6) .
C111 H11B 0.9800 .
C111 H11C 0.9800 .
C111 H11D 0.9800 .
O120 C120 1.247(5) .
O121 C120 1.245(6) .
C120 C121 1.518(6) .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C121 H12D 0.9800 .
O130 C130 1.240(5) .
O131 C130 1.261(5) .
C130 C131 1.516(6) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
