#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:10:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/80/4348027.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_4348027
loop_
_publ_author_name
'Zhang, Jie'
'Li, Zijian'
'Gong, Wei'
'Han, Xing'
'Liu, Yan'
'Cui, Yong'
_publ_section_title
;
 Chiral DHIP-Based Metal-Organic Frameworks for Enantioselective
 Recognition and Separation.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7229
_journal_page_last               7232
_journal_paper_doi               10.1021/acs.inorgchem.6b00894
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C70 H48 N8 O12 Zn3'
_chemical_formula_sum            'C70 H48 N8 O12 Zn3'
_chemical_formula_weight         1389.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.856(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.719(3)
_cell_length_b                   19.469(2)
_cell_length_c                   20.835(2)
_cell_measurement_temperature    298(2)
_cell_volume                     8337.2(16)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            107863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    0.910
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 4024 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.052(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         19100
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0814P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                10707
_reflns_number_total             19100
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00894_si_002.cif
_cod_data_source_block           a_sq
_cod_original_cell_volume        8337.1(17)
_cod_database_code               4348027
_shelxl_version_number           2014/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C62, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O10 \\sim C70: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C63 \\sim O12: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C65 \\sim C64: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C28 \\sim N5: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C27 \\sim C26: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C62 \\sim O8: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C20 \\sim C19: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C21 \\sim N4: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C23 \\sim C19: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C23 \\sim C22: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C28 \\sim N5: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
C28 \\sim C27: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
Zn3 \\sim O7: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
Zn3 \\sim O5: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.08
4.a Ternary CH refined with riding coordinates:
 C35(H35), C12(H12)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C13(H13A,H13B)
4.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C53(H53), C4(H4), C15(H15), C30(H30), C41(H41), C11(H11), C52(H52),
 C37(H37), C50(H50), C10(H10), C7(H7), C33(H33), C16(H16), C8(H8), C49(H49),
 C2(H2), C66(H66), C65(H65), C57(H57), C31(H31), C61(H61), C58(H58), C60(H60),
 C23(H23), C22(H22), C21(H21), C20(H20), C28(H28), C24(H24), C25(H25), C27(H27),
  C40(H40), C38(H38), C44(H44), C45(H45), C5(H5), C43(H43), C46(H46), C1(H1),
 C68(H68), C69(H69)
4.d Fitted hexagon refined as free rotating group:
 C23(C22,N4,C21,C20,C19), C28(N5,C24,C25,C26,C27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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_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 -1.26284(3) -0.27399(4) -0.28970(3) 0.05797(19) Uani 1 1 d . .
Zn2 Zn -1.27213(3) -0.77243(5) -0.06535(4) 0.0626(2) Uani 1 1 d . .
Zn3 Zn -0.74191(4) -0.19663(5) -0.37518(4) 0.0709(3) Uani 1 1 d . .
O11 O -1.34224(19) -0.2610(3) -0.3673(2) 0.0758(14) Uani 1 1 d . .
C54 C -1.2291(5) -0.6624(5) -0.1119(4) 0.082(2) Uani 1 1 d . .
N7 N -1.2076(2) -0.8025(3) 0.0230(3) 0.0598(13) Uani 1 1 d . .
N2 N -1.2023(2) -0.2359(3) -0.3361(3) 0.0589(13) Uani 1 1 d . .
N6 N -1.1267(3) -0.8123(3) 0.1217(3) 0.0643(14) Uani 1 1 d . .
C32 C -1.1518(3) -0.7795(4) 0.0614(3) 0.0628(16) Uani 1 1 d . .
N3 N -1.1213(2) -0.2011(4) -0.3742(3) 0.0704(15) Uani 1 1 d . .
O1 O -1.2656(3) -0.3696(3) -0.2652(3) 0.0799(14) Uani 1 1 d . .
C63 C -1.3999(3) -0.2691(5) -0.3678(4) 0.080(2) Uani 1 1 d . .
C3 C -1.2628(4) 0.0565(4) -0.2292(4) 0.0672(19) Uani 1 1 d . .
O4 O -1.1813(3) -0.6997(3) -0.1013(3) 0.1009(17) Uani 1 1 d . .
C64 C -1.4510(3) -0.2705(6) -0.4365(3) 0.089(2) Uani 1 1 d . .
C36 C -1.2294(3) -0.9295(4) 0.0153(3) 0.0604(16) Uani 1 1 d . .
C47 C -1.2133(4) -0.3905(4) -0.2188(4) 0.0672(18) Uani 1 1 d . .
C34 C -1.1713(3) -0.8683(4) 0.1279(4) 0.072(2) Uani 1 1 d . .
H34A H -1.1891 -0.8594 0.1642 0.086 Uiso 1 1 calc R .
H34B H -1.1497 -0.9127 0.1352 0.086 Uiso 1 1 calc R .
C6 C -1.2556(4) -0.0030(4) -0.2724(4) 0.0704(19) Uani 1 1 d . .
C48 C -1.2186(4) -0.4626(4) -0.1937(4) 0.0638(17) Uani 1 1 d . .
C18 C -1.0582(4) -0.1949(5) -0.3738(4) 0.086(2) Uani 1 1 d . .
H18 H -1.0492 -0.1685 -0.4069 0.103 Uiso 1 1 calc R .
C53 C -1.1632(3) -0.4933(4) -0.1494(4) 0.0718(19) Uani 1 1 d . .
H53 H -1.1236 -0.4702 -0.1372 0.086 Uiso 1 1 calc R .
C4 C -1.3159(4) 0.0608(4) -0.2076(4) 0.079(2) Uani 1 1 d . .
H4 H -1.3496 0.0291 -0.2221 0.095 Uiso 1 1 calc R .
C9 C -1.2397(3) -0.1160(4) -0.3483(3) 0.0655(18) Uani 1 1 d . .
C14 C -1.1400(3) -0.2418(4) -0.3279(4) 0.0702(19) Uani 1 1 d . .
C35 C -1.2242(3) -0.8640(4) 0.0573(3) 0.0645(18) Uani 1 1 d . .
H35 H -1.2663 -0.8557 0.0639 0.077 Uiso 1 1 calc R .
O12 O -1.4147(3) -0.2827(6) -0.3177(3) 0.161(4) Uani 1 1 d . .
C15 C -1.0898(3) -0.2778(5) -0.2813(3) 0.0795(19) Uani 1 1 d . .
H15 H -1.0992 -0.3079 -0.2511 0.095 Uiso 1 1 calc R .
C30 C -1.0566(4) -0.7084(6) 0.0959(4) 0.105(3) Uani 1 1 d . .
H30 H -1.0308 -0.6741 0.0867 0.126 Uiso 1 1 calc R .
C41 C -1.1800(4) -0.9486(5) -0.0079(5) 0.090(3) Uani 1 1 d . .
H41 H -1.1423 -0.9222 0.0031 0.108 Uiso 1 1 calc R .
C11 C -1.3093(4) -0.0337(4) -0.3187(4) 0.076(2) Uani 1 1 d . .
H11 H -1.3508 -0.0167 -0.3248 0.091 Uiso 1 1 calc R .
C51 C -1.2260(4) -0.5925(4) -0.1405(4) 0.072(2) Uani 1 1 d . .
C52 C -1.1668(4) -0.5574(4) -0.1236(4) 0.081(2) Uani 1 1 d . .
H52 H -1.1294 -0.5778 -0.0946 0.097 Uiso 1 1 calc R .
C37 C -1.2850(4) -0.9687(4) -0.0009(4) 0.075(2) Uani 1 1 d . .
H37 H -1.3193 -0.9560 0.0142 0.090 Uiso 1 1 calc R .
C50 C -1.2821(4) -0.5622(4) -0.1836(4) 0.083(2) Uani 1 1 d . .
H50 H -1.3220 -0.5844 -0.1939 0.099 Uiso 1 1 calc R .
C10 C -1.3006(3) -0.0906(4) -0.3563(4) 0.0693(19) Uani 1 1 d . .
H10 H -1.3367 -0.1114 -0.3870 0.083 Uiso 1 1 calc R .
C7 C -1.1936(4) -0.0288(5) -0.2654(4) 0.086(2) Uani 1 1 d . .
H7 H -1.1570 -0.0087 -0.2348 0.103 Uiso 1 1 calc R .
C33 C -1.0694(3) -0.7969(4) 0.1682(4) 0.080(2) Uani 1 1 d . .
H33 H -1.0547 -0.8227 0.2078 0.095 Uiso 1 1 calc R .
C16 C -1.0265(3) -0.2692(6) -0.2794(4) 0.092(2) Uani 1 1 d . .
H16 H -0.9934 -0.2921 -0.2465 0.110 Uiso 1 1 calc R .
C8 C -1.1873(4) -0.0830(5) -0.3032(5) 0.095(3) Uani 1 1 d . .
H8 H -1.1457 -0.0989 -0.2985 0.114 Uiso 1 1 calc R .
C29 C -1.0328(3) -0.7444(5) 0.1582(4) 0.083(2) Uani 1 1 d . .
C12 C -1.2302(3) -0.1799(4) -0.3860(3) 0.0661(18) Uani 1 1 d . .
H12 H -1.2718 -0.1945 -0.4185 0.079 Uiso 1 1 calc R .
O2 O -1.1650(3) -0.3550(3) -0.1936(3) 0.1027(18) Uani 1 1 d . .
C17 C -1.0103(4) -0.2257(5) -0.3272(5) 0.093(3) Uani 1 1 d . .
C49 C -1.2771(4) -0.4966(4) -0.2115(4) 0.077(2) Uani 1 1 d . .
H49 H -1.3137 -0.4765 -0.2422 0.093 Uiso 1 1 calc R .
C13 C -1.1792(3) -0.1698(4) -0.4224(3) 0.075(2) Uani 1 1 d . .
H13A H -1.1918 -0.1932 -0.4658 0.090 Uiso 1 1 calc R .
H13B H -1.1723 -0.1214 -0.4293 0.090 Uiso 1 1 calc R .
C2 C -1.2153(4) 0.1064(4) -0.2072(5) 0.086(2) Uani 1 1 d . .
H2 H -1.1798 0.1073 -0.2228 0.103 Uiso 1 1 calc R .
O3 O -1.2798(4) -0.6781(4) -0.1017(4) 0.110(2) Uani 1 1 d . .
O5 O -0.7487(4) -0.1140(4) -0.4289(4) 0.121(3) Uani 1 1 d . .
C66 C -1.4358(3) -0.2700(9) -0.4935(4) 0.136(5) Uani 1 1 d . .
H66 H -1.3924 -0.2674 -0.4910 0.164 Uiso 1 1 calc R .
O6 O -0.7347(6) -0.0542(4) -0.3397(4) 0.158(4) Uani 1 1 d . .
C65 C -1.5164(4) -0.2733(7) -0.4434(4) 0.126(3) Uani 1 1 d . .
H65 H -1.5287 -0.2776 -0.4048 0.152 Uiso 1 1 calc R .
C56 C -0.7425(5) 0.0041(5) -0.4439(4) 0.091(3) Uani 1 1 d . .
C55 C -0.7434(5) -0.0612(7) -0.4011(5) 0.100(3) Uani 1 1 d . .
C57 C -0.7550(6) 0.0651(6) -0.4227(6) 0.116(4) Uani 1 1 d . .
H57 H -0.7603 0.0686 -0.3803 0.139 Uiso 1 1 calc R .
C31 C -1.1150(4) -0.7217(5) 0.0494(4) 0.095(3) Uani 1 1 d . .
H31 H -1.1310 -0.6946 0.0108 0.114 Uiso 1 1 calc R .
C61 C -0.7362(6) -0.0028(5) -0.5067(6) 0.114(4) Uani 1 1 d . .
H61 H -0.7289 -0.0458 -0.5224 0.137 Uiso 1 1 calc R .
C59 C -0.7505(5) 0.1179(5) -0.5235(5) 0.098(3) Uani 1 1 d . .
C58 C -0.7603(6) 0.1236(5) -0.4616(5) 0.111(3) Uani 1 1 d . .
H58 H -0.7703 0.1658 -0.4464 0.133 Uiso 1 1 calc R .
C60 C -0.7405(7) 0.0527(7) -0.5455(6) 0.126(4) Uani 1 1 d . .
H60 H -0.7366 0.0477 -0.5884 0.151 Uiso 1 1 calc R .
C23 C -0.9260(3) -0.1549(3) -0.3531(5) 0.152(4) Uani 1 1 d . U
H23 H -0.9562 -0.1196 -0.3671 0.182 Uiso 1 1 calc R .
C22 C -0.8651(3) -0.1485(3) -0.3610(4) 0.160(5) Uani 1 1 d G .
H22 H -0.8546 -0.1089 -0.3802 0.191 Uiso 1 1 calc R .
N4 N -0.81984(19) -0.2013(3) -0.3402(3) 0.104(2) Uani 1 1 d G .
C21 C -0.8355(2) -0.2604(3) -0.3115(3) 0.127(3) Uani 1 1 d G .
H21 H -0.8053 -0.2957 -0.2976 0.152 Uiso 1 1 calc R .
C20 C -0.8964(3) -0.2668(3) -0.3036(3) 0.120(3) Uani 1 1 d G .
H20 H -0.9069 -0.3064 -0.2844 0.144 Uiso 1 1 calc R .
C19 C -0.9416(2) -0.2141(4) -0.3244(4) 0.113(3) Uani 1 1 d G U
C28 C -0.8942(2) -0.7372(4) 0.3243(2) 0.150(4) Uani 1 1 d . .
H28 H -0.8853 -0.7519 0.3689 0.180 Uiso 1 1 calc R .
N5 N -0.84617(18) -0.7046(4) 0.3047(2) 0.100(2) Uani 1 1 d G .
C24 C -0.8594(2) -0.6826(4) 0.2381(2) 0.114(4) Uani 1 1 d G .
H24 H -0.8273 -0.6609 0.2250 0.137 Uiso 1 1 calc R .
C25 C -0.9208(2) -0.6932(5) 0.1911(2) 0.139(5) Uani 1 1 d G .
H25 H -0.9297 -0.6785 0.1466 0.166 Uiso 1 1 calc R .
C26 C -0.96881(19) -0.7258(4) 0.2107(2) 0.110(3) Uani 1 1 d G .
C27 C -0.9555(2) -0.7478(4) 0.2773(3) 0.147(4) Uani 1 1 d G .
H27 H -0.9877 -0.7696 0.2904 0.176 Uiso 1 1 calc R .
C39 C -1.2406(3) -1.0479(3) -0.0650(3) 0.0603(16) Uani 1 1 d . .
C42 C -1.2466(3) -1.1071(4) -0.1119(3) 0.0663(18) Uani 1 1 d . .
C40 C -1.1851(4) -1.0064(4) -0.0476(5) 0.087(2) Uani 1 1 d . .
H40 H -1.1508 -1.0181 -0.0631 0.104 Uiso 1 1 calc R .
C38 C -1.2895(4) -1.0287(5) -0.0407(4) 0.085(2) Uani 1 1 d . .
H38 H -1.3268 -1.0557 -0.0507 0.102 Uiso 1 1 calc R .
C44 C -1.3101(3) -1.1762(4) -0.2048(4) 0.075(2) Uani 1 1 d . .
H44 H -1.3508 -1.1874 -0.2351 0.090 Uiso 1 1 calc R .
C45 C -1.2019(4) -1.1944(5) -0.1623(4) 0.094(3) Uani 1 1 d . .
H45 H -1.1650 -1.2182 -0.1631 0.112 Uiso 1 1 calc R .
C5 C -1.3184(4) 0.1137(4) -0.1635(4) 0.075(2) Uani 1 1 d . .
H5 H -1.3552 0.1170 -0.1500 0.090 Uiso 1 1 calc R .
C43 C -1.3066(3) -1.1246(4) -0.1574(4) 0.076(2) Uani 1 1 d . .
H43 H -1.3441 -1.1022 -0.1564 0.091 Uiso 1 1 calc R .
C46 C -1.1952(4) -1.1458(5) -0.1143(4) 0.102(3) Uani 1 1 d . .
H46 H -1.1545 -1.1386 -0.0822 0.122 Uiso 1 1 calc R .
C1 C -1.2218(4) 0.1540(5) -0.1623(5) 0.086(2) Uani 1 1 d . .
H1 H -1.1881 0.1855 -0.1461 0.104 Uiso 1 1 calc R .
N8 N -1.2594(2) -1.2099(3) -0.2092(2) 0.0601(14) Uani 1 1 d . .
N1 N -1.2715(3) 0.1593(3) -0.1397(3) 0.0669(15) Uani 1 1 d . .
O9 O -1.3479(2) -0.7881(3) -0.0369(3) 0.0919(18) Uani 1 1 d . .
O10 O -1.4243(3) -0.7880(6) -0.1332(3) 0.149(4) Uani 1 1 d . .
C67 C -1.4548(3) -0.7918(5) -0.0342(3) 0.078(2) Uani 1 1 d . .
C70 C -1.4057(3) -0.7909(5) -0.0732(4) 0.087(3) Uani 1 1 d . .
C68 C -1.5201(3) -0.7899(7) -0.0674(4) 0.133(5) Uani 1 1 d . .
H68 H -1.5346 -0.7863 -0.1145 0.159 Uiso 1 1 calc R .
C69 C -1.4347(3) -0.7930(6) 0.0344(4) 0.110(4) Uani 1 1 d . .
H69 H -1.3906 -0.7959 0.0589 0.132 Uiso 1 1 calc R .
O7 O -0.7422(5) -0.2646(4) -0.4486(4) 0.157(4) Uani 1 1 d . .
C62 C -0.7459(7) -0.3185(7) -0.4257(7) 0.133(4) Uani 1 1 d . U
O8 O -0.7381(8) -0.3358(6) -0.3657(6) 0.212(6) Uani 1 1 d . U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O11 Zn1 N2 95.4(2) . .
O11 Zn1 N8 112.4(2) . 1_565
N2 Zn1 N8 108.0(2) . 1_565
O1 Zn1 O11 104.3(2) . .
O1 Zn1 N2 124.2(2) . .
O1 Zn1 N8 111.2(2) . 1_565
N7 Zn2 N1 109.3(2) . 1_545
O3 Zn2 N7 124.8(3) . .
O3 Zn2 N1 109.6(3) . 1_545
O9 Zn2 N7 94.8(2) . .
O9 Zn2 O3 106.7(3) . .
O9 Zn2 N1 110.0(3) . 1_545
O5 Zn3 N4 108.9(3) . .
O5 Zn3 N5 111(3) . 4_355
O5 Zn3 O7 97.2(4) . .
O5 Zn3 C62 122.7(4) . .
N4 Zn3 C62 100.5(4) . .
N5 Zn3 N4 116.0(18) 4_355 .
N5 Zn3 O7 105.8(5) 4_355 .
N5 Zn3 C62 97.2(16) 4_355 .
O7 Zn3 N4 116.1(4) . .
O7 Zn3 C62 25.8(4) . .
C63 O11 Zn1 126.8(5) . .
O4 C54 C51 117.8(9) . .
O4 C54 O3 125.1(9) . .
O3 C54 C51 117.1(8) . .
C32 N7 Zn2 134.5(5) . .
C32 N7 C35 107.6(5) . .
C35 N7 Zn2 117.9(4) . .
C14 N2 Zn1 135.6(5) . .
C14 N2 C12 108.8(6) . .
C12 N2 Zn1 115.0(4) . .
C32 N6 C34 110.2(5) . .
C33 N6 C32 124.4(6) . .
C33 N6 C34 125.3(6) . .
N7 C32 N6 115.1(6) . .
N7 C32 C31 128.3(6) . .
N6 C32 C31 116.5(6) . .
C18 N3 C14 123.7(6) . .
C18 N3 C13 126.9(7) . .
C14 N3 C13 109.4(5) . .
C47 O1 Zn1 113.9(5) . .
O11 C63 C64 115.9(6) . .
O12 C63 O11 123.8(6) . .
O12 C63 C64 119.7(6) . .
C4 C3 C6 120.4(7) . .
C4 C3 C2 117.7(7) . .
C2 C3 C6 121.8(7) . .
C66 C64 C63 122.1(6) . .
C66 C64 C65 116.8(6) . .
C65 C64 C63 121.1(6) . .
C41 C36 C35 120.6(6) . .
C41 C36 C37 119.4(7) . .
C37 C36 C35 119.9(6) . .
O1 C47 C48 113.7(7) . .
O2 C47 O1 124.3(8) . .
O2 C47 C48 121.8(7) . .
N6 C34 C35 100.4(5) . .
C11 C6 C3 121.4(7) . .
C11 C6 C7 118.9(7) . .
C7 C6 C3 119.8(7) . .
C53 C48 C47 118.7(7) . .
C49 C48 C47 121.4(7) . .
C49 C48 C53 119.9(7) . .
C17 C18 N3 120.9(8) . .
C52 C53 C48 120.3(7) . .
C3 C4 C5 118.6(7) . .
C10 C9 C8 117.8(7) . .
C10 C9 C12 121.2(6) . .
C8 C9 C12 121.0(7) . .
N2 C14 N3 112.1(6) . .
N2 C14 C15 132.5(7) . .
C15 C14 N3 115.3(6) . .
N7 C35 C36 112.1(5) . .
N7 C35 C34 106.2(5) . .
C36 C35 C34 113.1(6) . .
C16 C15 C14 120.7(8) . .
C31 C30 C29 122.9(7) . .
C36 C41 C40 121.0(7) . .
C6 C11 C10 119.5(7) . .
C52 C51 C54 120.1(8) . .
C50 C51 C54 120.0(8) . .
C50 C51 C52 120.0(7) . .
C53 C52 C51 120.7(7) . .
C36 C37 C38 119.3(7) . .
C51 C50 C49 118.6(8) . .
C9 C10 C11 121.0(7) . .
C8 C7 C6 119.7(7) . .
N6 C33 C29 120.8(7) . .
C15 C16 C17 121.3(7) . .
C7 C8 C9 123.1(8) . .
C30 C29 C26 121.6(6) . .
C33 C29 C30 117.2(6) . .
C33 C29 C26 121.3(6) . .
N2 C12 C9 109.3(5) . .
N2 C12 C13 103.9(5) . .
C9 C12 C13 112.8(6) . .
C18 C17 C16 117.9(7) . .
C18 C17 C19 120.1(8) . .
C16 C17 C19 121.9(7) . .
C48 C49 C50 120.6(7) . .
N3 C13 C12 101.6(5) . .
C1 C2 C3 118.5(8) . .
C54 O3 Zn2 109.3(6) . .
C55 O5 Zn3 117.9(8) . .
C64 C66 C65 121.3(7) . 2_254
C64 C65 C66 121.6(8) . 2_254
C57 C56 C55 120.0(9) . .
C57 C56 C61 120.1(9) . .
C61 C56 C55 119.5(9) . .
O5 C55 O6 124.5(12) . .
O5 C55 C56 116.9(9) . .
O6 C55 C56 118.4(10) . .
C56 C57 C58 122.1(10) . .
C30 C31 C32 117.9(7) . .
C60 C61 C56 119.4(10) . .
C58 C59 C60 118.1(10) . .
C58 C59 C62 124.2(10) . 4_354
C60 C59 C62 117.7(11) . 4_354
C59 C58 C57 118.2(9) . .
C61 C60 C59 121.9(10) . .
C22 C23 C19 120.0 . .
N4 C22 C23 120.0 . .
C22 N4 Zn3 116.0(3) . .
C22 N4 C21 120.0 . .
C21 N4 Zn3 122.3(3) . .
N4 C21 C20 120.0 . .
C19 C20 C21 120.0 . .
C23 C19 C17 119.4(5) . .
C20 C19 C17 119.8(5) . .
C20 C19 C23 120.0 . .
N5 C28 C27 120.0 . .
C28 N5 Zn3 116.7(3) . 4_345
C28 N5 C24 120.0 . .
C24 N5 Zn3 123.2(2) . 4_345
C25 C24 N5 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C29 120.0(4) . .
C27 C26 C29 119.7(4) . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C40 C39 C42 120.1(6) . .
C38 C39 C42 122.7(7) . .
C38 C39 C40 117.0(7) . .
C43 C42 C39 120.2(7) . .
C46 C42 C39 123.6(7) . .
C46 C42 C43 116.2(7) . .
C41 C40 C39 121.4(7) . .
C39 C38 C37 121.8(7) . .
N8 C44 C43 123.8(6) . .
C46 C45 N8 123.2(7) . .
N1 C5 C4 123.7(7) . .
C42 C43 C44 119.1(7) . .
C45 C46 C42 121.4(7) . .
N1 C1 C2 125.5(8) . .
C44 N8 Zn1 123.1(4) . 1_545
C44 N8 C45 116.1(6) . .
C45 N8 Zn1 120.3(5) . 1_545
C5 N1 Zn2 121.9(5) . 1_565
C1 N1 Zn2 122.0(5) . 1_565
C1 N1 C5 115.8(7) . .
C70 O9 Zn2 127.7(5) . .
C68 C67 C70 121.2(7) . .
C69 C67 C70 121.2(6) . .
C69 C67 C68 117.6(6) . .
O9 C70 C67 114.7(7) . .
O10 C70 O9 125.1(7) . .
O10 C70 C67 120.0(6) . .
C67 C68 C69 122.7(7) . 2_255
C67 C69 C68 119.5(7) . 2_255
C62 O7 Zn3 105.3(10) . .
C59 C62 Zn3 163.6(9) 4_344 .
O7 C62 Zn3 48.9(7) . .
O7 C62 C59 114.8(13) . 4_344
O7 C62 O8 130.1(14) . .
O8 C62 Zn3 82.1(9) . .
O8 C62 C59 114.3(12) . 4_344
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.962(4) .
Zn1 N2 2.009(5) .
Zn1 O1 1.936(5) .
Zn1 N8 2.072(5) 1_565
Zn2 N7 2.007(5) .
Zn2 O3 1.973(7) .
Zn2 N1 2.044(6) 1_545
Zn2 O9 1.944(5) .
Zn3 O5 1.939(7) .
Zn3 N4 2.049(4) .
Zn3 N5 2.01(4) 4_355
Zn3 O7 2.020(8) .
Zn3 C62 2.586(13) .
O11 C63 1.259(8) .
C54 O4 1.227(10) .
C54 C51 1.495(12) .
C54 O3 1.226(11) .
N7 C32 1.297(8) .
N7 C35 1.497(9) .
N2 C14 1.313(8) .
N2 C12 1.494(9) .
N6 C32 1.358(8) .
N6 C34 1.492(8) .
N6 C33 1.339(8) .
C32 C31 1.449(10) .
N3 C18 1.373(9) .
N3 C14 1.404(9) .
N3 C13 1.465(9) .
O1 C47 1.297(9) .
C63 C64 1.501(9) .
C63 O12 1.216(9) .
C3 C6 1.506(11) .
C3 C4 1.369(10) .
C3 C2 1.383(11) .
C64 C66 1.330(10) .
C64 C65 1.383(9) .
C36 C35 1.531(10) .
C36 C41 1.363(10) .
C36 C37 1.376(10) .
C47 C48 1.514(11) .
C47 O2 1.225(9) .
C34 C35 1.549(10) .
C6 C11 1.386(10) .
C6 C7 1.399(11) .
C48 C53 1.393(10) .
C48 C49 1.372(11) .
C18 C17 1.317(11) .
C53 C52 1.370(11) .
C4 C5 1.393(11) .
C9 C10 1.371(10) .
C9 C8 1.377(10) .
C9 C12 1.520(10) .
C14 C15 1.393(10) .
C15 C16 1.373(10) .
C30 C29 1.417(11) .
C30 C31 1.348(10) .
C41 C40 1.380(11) .
C11 C10 1.405(11) .
C51 C52 1.396(11) .
C51 C50 1.389(12) .
C37 C38 1.418(11) .
C50 C49 1.423(11) .
C7 C8 1.350(12) .
C33 C29 1.352(10) .
C16 C17 1.434(12) .
C29 C26 1.510(7) .
C12 C13 1.546(10) .
C17 C19 1.491(9) .
C2 C1 1.356(12) .
O5 C55 1.166(12) .
C66 C65 1.388(11) 2_254
O6 C55 1.239(12) .
C65 C66 1.388(11) 2_254
C56 C55 1.556(14) .
C56 C57 1.325(13) .
C56 C61 1.367(13) .
C57 C58 1.381(14) .
C61 C60 1.335(14) .
C59 C58 1.379(14) .
C59 C60 1.389(14) .
C59 C62 1.614(16) 4_354
C23 C22 1.3900 .
C23 C19 1.3900 .
C22 N4 1.3900 .
N4 C21 1.3900 .
C21 C20 1.3900 .
C20 C19 1.3900 .
C28 N5 1.3900 .
C28 C27 1.3900 .
N5 Zn3 2.006(3) 4_345
N5 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C39 C42 1.490(10) .
C39 C40 1.398(10) .
C39 C38 1.368(11) .
C42 C43 1.384(10) .
C42 C46 1.363(11) .
C44 C43 1.395(10) .
C44 N8 1.311(9) .
C45 C46 1.349(11) .
C45 N8 1.349(8) .
C5 N1 1.321(9) .
C1 N1 1.315(9) .
N8 Zn1 2.072(5) 1_545
N1 Zn2 2.044(6) 1_565
O9 C70 1.241(8) .
O10 C70 1.183(9) .
C67 C70 1.536(10) .
C67 C68 1.362(9) .
C67 C69 1.353(10) .
C68 C69 1.371(11) 2_255
C69 C68 1.371(11) 2_255
O7 C62 1.167(14) .
C62 C59 1.614(16) 4_344
C62 O8 1.253(15) .
