#------------------------------------------------------------------------------
#$Date: 2022-08-07 01:27:25 +0300 (Sun, 07 Aug 2022) $
#$Revision: 277149 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245274.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_7245274
loop_
_publ_author_name
'Kim, Gyeongwoo'
'Kim, Gyeongmin'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Subtle metal(II) effects of 2D coordination networks on SCSC guest
 exchange
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00837H
_journal_year                    2022
_chemical_formula_sum            'C52 H53 N5 O20 Zn'
_chemical_formula_weight         1133.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.26(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.963(4)
_cell_length_b                   12.279(3)
_cell_length_c                   22.875(5)
_cell_measurement_reflns_used    93629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.401
_cell_volume                     5325(2)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.760
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.760
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54382
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.760
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.434
_diffrn_reflns_theta_min         1.713
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16531
_refine_ls_number_restraints     1189
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.3215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7404
_reflns_number_total             16531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00837h2.cif
_cod_data_source_block           ZnNO3_dioxane
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7245274
_shelx_shelxl_version_number     2019/2
_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   0.912
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.22124(2) 0.07429(4) 0.46367(3) 0.0663(2) Uani 1 1 d . . . . .
O1 O 0.31394(14) 0.6338(2) 0.53174(12) 0.0631(6) Uani 1 1 d . U . . .
O1A O -0.0862(6) 0.2128(8) 0.1719(4) 0.210(3) Uani 0.856(7) 1 d D U P A 1
O2A O 0.0219(4) 0.2787(7) 0.2872(3) 0.179(3) Uani 0.856(7) 1 d . U P A 1
C1A C -0.0196(6) 0.1611(10) 0.2029(6) 0.202(4) Uani 0.856(7) 1 d D U P A 1
H1A1 H -0.023651 0.104762 0.230881 0.243 Uiso 0.856(7) 1 calc R U P A 1
H1A2 H -0.009661 0.125188 0.169998 0.243 Uiso 0.856(7) 1 calc R U P A 1
C2A C 0.0388(7) 0.2261(10) 0.2400(5) 0.186(4) Uani 0.856(7) 1 d . U P A 1
H2A1 H 0.047267 0.279529 0.212899 0.223 Uiso 0.856(7) 1 calc R U P A 1
H2A2 H 0.080663 0.181488 0.260752 0.223 Uiso 0.856(7) 1 calc R U P A 1
C3A C -0.0385(7) 0.3426(12) 0.2596(7) 0.202(4) Uani 0.856(7) 1 d . U P A 1
H3AA H -0.031554 0.399095 0.233218 0.242 Uiso 0.856(7) 1 calc R U P A 1
H3AB H -0.047532 0.377527 0.293365 0.242 Uiso 0.856(7) 1 calc R U P A 1
C4A C -0.1033(7) 0.2702(12) 0.2168(6) 0.207(4) Uani 0.856(7) 1 d D U P A 1
H4AA H -0.114068 0.219334 0.243757 0.249 Uiso 0.856(7) 1 calc R U P A 1
H4AB H -0.144385 0.315625 0.194130 0.249 Uiso 0.856(7) 1 calc R U P A 1
O3A O -0.057(3) 0.125(3) 0.2232(18) 0.204(5) Uani 0.144(7) 1 d D U P A 2
O4A O -0.066(3) 0.355(3) 0.222(2) 0.205(5) Uani 0.144(7) 1 d D U P A 2
C5A C -0.065(5) 0.174(5) 0.164(3) 0.205(5) Uani 0.144(7) 1 d D U P A 2
H5AA H -0.096289 0.131513 0.126435 0.247 Uiso 0.144(7) 1 calc R U P A 2
H5AB H -0.020316 0.184460 0.161696 0.247 Uiso 0.144(7) 1 calc R U P A 2
C6A C -0.098(4) 0.281(4) 0.169(2) 0.206(5) Uani 0.144(7) 1 d D U P A 2
H6AA H -0.106663 0.321694 0.129763 0.248 Uiso 0.144(7) 1 calc R U P A 2
H6AB H -0.144584 0.263421 0.166456 0.248 Uiso 0.144(7) 1 calc R U P A 2
C7A C -0.058(4) 0.281(4) 0.273(2) 0.198(4) Uani 0.144(7) 1 d D U P A 2
H7A1 H -0.105498 0.261657 0.267506 0.238 Uiso 0.144(7) 1 calc R U P A 2
H7A2 H -0.037249 0.322319 0.313399 0.238 Uiso 0.144(7) 1 calc R U P A 2
C8A C -0.017(3) 0.176(4) 0.285(2) 0.195(4) Uani 0.144(7) 1 d D U P A 2
H8AA H 0.031589 0.188608 0.291927 0.234 Uiso 0.144(7) 1 calc R U P A 2
H8AB H -0.018069 0.134071 0.320013 0.234 Uiso 0.144(7) 1 calc R U P A 2
O1B O 0.6821(9) 1.162(2) 0.7299(12) 0.256(4) Uani 0.447(7) 1 d D U P B 3
O2B O 0.8254(10) 1.160(2) 0.8163(11) 0.253(5) Uani 0.447(7) 1 d D U P B 3
C1B C 0.7163(14) 1.065(2) 0.7632(17) 0.249(5) Uani 0.447(7) 1 d D U P B 3
H1BA H 0.706953 1.009884 0.729902 0.299 Uiso 0.447(7) 1 calc R U P B 3
H1BB H 0.690746 1.041747 0.787828 0.299 Uiso 0.447(7) 1 calc R U P B 3
C2B C 0.7939(15) 1.054(2) 0.8085(16) 0.252(5) Uani 0.447(7) 1 d D U P B 3
H2BA H 0.799310 1.025771 0.850003 0.303 Uiso 0.447(7) 1 calc R U P B 3
H2BB H 0.816647 1.003767 0.790538 0.303 Uiso 0.447(7) 1 calc R U P B 3
C3B C 0.8084(15) 1.221(3) 0.7569(14) 0.249(5) Uani 0.447(7) 1 d D U P B 3
H3BA H 0.840584 1.199113 0.738572 0.299 Uiso 0.447(7) 1 calc R U P B 3
H3BB H 0.815106 1.297712 0.766729 0.299 Uiso 0.447(7) 1 calc R U P B 3
C4B C 0.7329(14) 1.201(3) 0.7073(15) 0.252(5) Uani 0.447(7) 1 d D U P B 3
H4BA H 0.715199 1.268780 0.684315 0.303 Uiso 0.447(7) 1 calc R U P B 3
H4BB H 0.734336 1.148687 0.676094 0.303 Uiso 0.447(7) 1 calc R U P B 3
O3B O 0.7311(10) 1.3091(15) 0.7034(9) 0.255(5) Uani 0.553(7) 1 d D U P B 4
O4B O 0.7696(13) 1.1481(16) 0.8006(10) 0.255(4) Uani 0.553(7) 1 d D U P B 4
C5B C 0.6840(14) 1.295(3) 0.7332(14) 0.250(5) Uani 0.553(7) 1 d D U P B 4
H5BA H 0.676813 1.364440 0.750015 0.300 Uiso 0.553(7) 1 calc R U P B 4
H5BB H 0.638669 1.269263 0.701690 0.300 Uiso 0.553(7) 1 calc R U P B 4
C6B C 0.7120(14) 1.223(2) 0.7816(16) 0.244(5) Uani 0.553(7) 1 d D U P B 4
H6BA H 0.672297 1.177486 0.777083 0.293 Uiso 0.553(7) 1 calc R U P B 4
H6BB H 0.722652 1.266021 0.820210 0.293 Uiso 0.553(7) 1 calc R U P B 4
C7B C 0.7743(18) 1.125(3) 0.7411(13) 0.251(4) Uani 0.553(7) 1 d D U P B 4
H7B1 H 0.754135 1.052850 0.726976 0.301 Uiso 0.553(7) 1 calc R U P B 4
H7B2 H 0.823879 1.119880 0.750484 0.301 Uiso 0.553(7) 1 calc R U P B 4
C8B C 0.7396(16) 1.2020(19) 0.6844(14) 0.247(5) Uani 0.553(7) 1 d D U P B 4
H8BA H 0.768108 1.205220 0.660309 0.297 Uiso 0.553(7) 1 calc R U P B 4
H8BB H 0.693732 1.173364 0.655721 0.297 Uiso 0.553(7) 1 calc R U P B 4
O1C O 0.3164(4) 0.8015(6) 0.7827(3) 0.176(2) Uani 1 1 d . U . . .
O1D O 0.4289(3) 0.4680(9) 0.4647(5) 0.196(3) Uani 0.763(9) 1 d D U P C 5
C1D C 0.4645(8) 0.4627(15) 0.5346(7) 0.166(3) Uani 0.763(9) 1 d D U P C 5
H1DA H 0.486846 0.391890 0.546724 0.199 Uiso 0.763(9) 1 calc R U P C 5
H1DB H 0.429323 0.467809 0.551445 0.199 Uiso 0.763(9) 1 calc R U P C 5
C2D C 0.5183(9) 0.5471(13) 0.5659(8) 0.182(4) Uani 0.763(9) 1 d . U P C 5
H2DA H 0.541481 0.536218 0.612315 0.218 Uiso 0.763(9) 1 calc R U P C 5
H2DB H 0.497510 0.619211 0.557012 0.218 Uiso 0.763(9) 1 calc R U P C 5
O2D O 0.4523(14) 0.576(2) 0.5060(18) 0.191(4) Uani 0.237(9) 1 d D U P C 6
C3D C 0.4670(19) 0.470(4) 0.536(3) 0.180(4) Uani 0.237(9) 1 d D U P C 6
H3DA H 0.435928 0.416463 0.506416 0.216 Uiso 0.237(9) 1 calc R U P C 6
H3DB H 0.458451 0.471202 0.574416 0.216 Uiso 0.237(9) 1 calc R U P C 6
C4D C 0.543(2) 0.439(3) 0.5541(11) 0.177(5) Uani 0.237(9) 1 d D U P C 6
H4D1 H 0.574448 0.496374 0.579356 0.212 Uiso 0.237(9) 1 calc R U P C 6
H4D2 H 0.554802 0.372332 0.579062 0.212 Uiso 0.237(9) 1 calc R U P C 6
O1E O 0.4620(11) 0.9313(14) 0.9522(11) 0.237(6) Uani 0.496(9) 1 d D U P D 7
C1E C 0.4216(16) 0.945(3) 0.9883(17) 0.239(7) Uani 0.496(9) 1 d D U P D 7
H1EA H 0.406356 0.876607 0.998899 0.287 Uiso 0.496(9) 1 calc R U P D 7
H1EB H 0.381202 0.992649 0.966522 0.287 Uiso 0.496(9) 1 calc R U P D 7
C2E C 0.5170(15) 0.997(2) 0.9492(17) 0.223(6) Uani 0.496(9) 1 d D U P D 7
H2EA H 0.493917 1.054629 0.918457 0.268 Uiso 0.496(9) 1 calc R U P D 7
H2EB H 0.540874 0.951707 0.929856 0.268 Uiso 0.496(9) 1 calc R U P D 7
O2E O 0.4523(10) 1.0582(13) 0.9455(6) 0.241(6) Uani 0.504(9) 1 d D U P D 8
C3E C 0.5258(13) 1.064(2) 0.9617(16) 0.226(6) Uani 0.504(9) 1 d D U P D 8
H3EA H 0.544264 1.132374 0.984174 0.271 Uiso 0.504(9) 1 calc R U P D 8
H3EB H 0.532437 1.064677 0.922281 0.271 Uiso 0.504(9) 1 calc R U P D 8
C4E C 0.5669(16) 0.971(2) 1.0037(14) 0.218(6) Uani 0.504(9) 1 d D U P D 8
H4E1 H 0.560911 0.907968 0.976444 0.261 Uiso 0.504(9) 1 calc R U P D 8
H4E2 H 0.616572 0.990164 1.022736 0.261 Uiso 0.504(9) 1 calc R U P D 8
N1 N 0.23459(15) 0.2454(3) 0.46408(14) 0.0575(7) Uani 1 1 d . U . . .
C1 C 0.3719(2) 0.6719(3) 0.64280(18) 0.0628(9) Uani 1 1 d . U . . .
C1C C 0.3546(7) 0.9092(11) 0.8021(7) 0.221(4) Uani 1 1 d . U . . .
H1CA H 0.396038 0.899147 0.842546 0.265 Uiso 1 1 calc R U . . .
H1CB H 0.370665 0.929570 0.769654 0.265 Uiso 1 1 calc R U . . .
O2 O 0.2590(2) 0.5862(3) 0.59417(17) 0.0974(12) Uani 1 1 d . U . . .
O2C O 0.2531(6) 1.0088(9) 0.7516(6) 0.260(4) Uani 1 1 d . U . . .
N2 N 0.69469(16) 0.9577(3) 0.56437(16) 0.0572(7) Uani 1 1 d . U . . .
C2 C 0.41130(18) 0.7532(3) 0.63223(16) 0.0554(8) Uani 1 1 d . U . . .
H2 H 0.401239 0.775034 0.590273 0.067 Uiso 1 1 calc R U . . .
C2C C 0.3129(7) 1.0004(12) 0.8100(7) 0.234(4) Uani 1 1 d . U . . .
H2CA H 0.299762 0.985590 0.845098 0.281 Uiso 1 1 calc R U . . .
H2CB H 0.339904 1.067451 0.819426 0.281 Uiso 1 1 calc R U . . .
O3 O 0.48052(12) 0.92181(19) 0.61121(11) 0.0525(6) Uani 1 1 d . U . . .
N3 N 0.35858(19) 0.6070(3) 1.00365(19) 0.0750(9) Uani 1 1 d . U . . .
C3 C 0.46629(17) 0.8026(3) 0.68456(15) 0.0504(7) Uani 1 1 d . U . . .
C3C C 0.2125(7) 0.9054(12) 0.7313(8) 0.237(4) Uani 1 1 d . U . . .
H3CA H 0.172778 0.914935 0.689477 0.285 Uiso 1 1 calc R U . . .
H3CB H 0.194384 0.885020 0.762341 0.285 Uiso 1 1 calc R U . . .
O4 O 0.55275(16) 0.9422(3) 0.71597(12) 0.0753(9) Uani 1 1 d . U . . .
N4 N 0.1420(4) -0.0310(6) 0.3618(4) 0.0724(16) Uani 0.703(10) 1 d . U P E 9
O7 O 0.1448(6) 0.0682(7) 0.3617(5) 0.0685(18) Uani 0.703(10) 1 d . U P E 9
O8 O 0.1036(4) -0.0785(7) 0.3118(4) 0.111(2) Uani 0.703(10) 1 d . U P E 9
O9 O 0.1754(3) -0.0755(4) 0.4132(3) 0.0821(16) Uani 0.703(10) 1 d . U P E 9
N4' N 0.1256(10) -0.0092(13) 0.3365(8) 0.075(3) Uani 0.297(10) 1 d D U P E 10
O7' O 0.1467(18) 0.096(2) 0.3531(15) 0.079(4) Uani 0.297(10) 1 d . U P E 10
O8' O 0.0887(8) -0.0265(14) 0.2783(9) 0.103(4) Uani 0.297(10) 1 d D U P E 10
O9' O 0.1425(11) -0.0942(14) 0.3690(11) 0.108(4) Uani 0.297(10) 1 d D U P E 10
N5 N 0.3067(4) -0.0300(6) 0.5897(4) 0.0762(15) Uani 0.689(7) 1 d . U P E 11
O10 O 0.3031(9) 0.0651(9) 0.5620(12) 0.078(2) Uani 0.689(7) 1 d . U P E 11
O11 O 0.2706(3) -0.1075(6) 0.5552(3) 0.0957(18) Uani 0.689(7) 1 d . U P E 11
O12 O 0.3449(4) -0.0376(6) 0.6467(3) 0.107(2) Uani 0.689(7) 1 d . U P E 11
N5' N 0.2761(8) -0.0407(14) 0.5606(6) 0.079(2) Uani 0.311(7) 1 d D U P E 12
O10' O 0.308(2) 0.048(2) 0.565(3) 0.081(3) Uani 0.311(7) 1 d D U P E 12
O11' O 0.2325(6) -0.0716(9) 0.5069(6) 0.079(2) Uani 0.311(7) 1 d D U P E 12
O12' O 0.2951(9) -0.1039(14) 0.6072(9) 0.117(4) Uani 0.311(7) 1 d D U P E 12
C4 C 0.48191(18) 0.7677(3) 0.74640(16) 0.0542(8) Uani 1 1 d . U . . .
H4 H 0.517500 0.801662 0.781538 0.065 Uiso 1 1 calc R U . . .
C4C C 0.2605(6) 0.8179(10) 0.7273(6) 0.201(4) Uani 1 1 d . U . . .
H4CA H 0.234140 0.750392 0.713865 0.241 Uiso 1 1 calc R U . . .
H4CB H 0.276172 0.837709 0.694483 0.241 Uiso 1 1 calc R U . . .
O5 O 0.49186(15) 0.7119(3) 0.86884(12) 0.0737(8) Uani 1 1 d . U . . .
C5 C 0.4448(2) 0.6823(3) 0.75631(18) 0.0605(9) Uani 1 1 d . U . . .
O6 O 0.4495(2) 0.5442(3) 0.83033(17) 0.0921(10) Uani 1 1 d . U . . .
C6 C 0.3887(2) 0.6353(3) 0.70509(19) 0.0633(9) Uani 1 1 d . U . . .
H6 H 0.362659 0.579863 0.712255 0.076 Uiso 1 1 calc R U . . .
C7 C 0.3090(2) 0.6264(4) 0.5892(2) 0.0688(10) Uani 1 1 d . U . . .
C8 C 0.2593(2) 0.5862(3) 0.47946(19) 0.0615(9) Uani 1 1 d . U . . .
C9 C 0.2145(2) 0.6485(4) 0.4307(2) 0.0798(12) Uani 1 1 d . U . . .
H9 H 0.218703 0.723941 0.433533 0.096 Uiso 1 1 calc R U . . .
C10 C 0.1613(3) 0.6007(4) 0.3754(3) 0.0879(14) Uani 1 1 d . U . . .
H10 H 0.132445 0.644529 0.341219 0.105 Uiso 1 1 calc R U . . .
C11 C 0.1519(2) 0.4925(4) 0.3717(2) 0.0818(13) Uani 1 1 d . U . . .
H11 H 0.115018 0.462285 0.336004 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1976(2) 0.4242(3) 0.42165(19) 0.0616(9) Uani 1 1 d . U . . .
C13 C 0.25344(19) 0.4708(3) 0.47609(17) 0.0576(8) Uani 1 1 d . U . . .
C14 C 0.3008(2) 0.4001(4) 0.52321(19) 0.0656(10) Uani 1 1 d . U . . .
H14 H 0.339229 0.428047 0.558557 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2899(2) 0.2920(4) 0.5166(2) 0.0679(10) Uani 1 1 d . U . . .
H15 H 0.320718 0.246408 0.548693 0.081 Uiso 1 1 calc R U . . .
C16 C 0.19118(19) 0.3112(3) 0.41996(18) 0.0621(9) Uani 1 1 d . U . . .
H16 H 0.153517 0.280372 0.385126 0.075 Uiso 1 1 calc R U . . .
C17 C 0.50502(17) 0.8964(3) 0.67447(15) 0.0522(8) Uani 1 1 d . U . . .
C18 C 0.51257(16) 1.0092(3) 0.59439(14) 0.0484(7) Uani 1 1 d . U . . .
C19 C 0.48049(19) 1.1068(3) 0.58144(17) 0.0584(8) Uani 1 1 d . U . . .
H19 H 0.439504 1.117555 0.586992 0.070 Uiso 1 1 calc R U . . .
C20 C 0.5092(2) 1.1932(3) 0.55934(19) 0.0643(9) Uani 1 1 d . U . . .
H20 H 0.488099 1.261608 0.551793 0.077 Uiso 1 1 calc R U . . .
C21 C 0.5683(2) 1.1758(3) 0.54907(17) 0.0580(8) Uani 1 1 d . U . . .
H21 H 0.585868 1.231621 0.532633 0.070 Uiso 1 1 calc R U . . .
C22 C 0.60226(18) 1.0751(3) 0.56308(16) 0.0494(7) Uani 1 1 d . U . . .
C23 C 0.57458(17) 0.9881(3) 0.58636(14) 0.0471(7) Uani 1 1 d . U . . .
C24 C 0.61096(19) 0.8884(3) 0.59997(18) 0.0564(8) Uani 1 1 d . U . . .
H24 H 0.594922 0.830501 0.616301 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6692(2) 0.8766(3) 0.5893(2) 0.0648(9) Uani 1 1 d . U . . .
H25 H 0.692985 0.810408 0.599482 0.078 Uiso 1 1 calc R U . . .
C26 C 0.66237(19) 1.0518(3) 0.55277(17) 0.0550(8) Uani 1 1 d . U . . .
H26 H 0.680418 1.107319 0.536545 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4631(2) 0.6374(4) 0.82225(19) 0.0668(10) Uani 1 1 d . U . . .
C28 C 0.5105(2) 0.6839(4) 0.9340(2) 0.0682(10) Uani 1 1 d . U . . .
C29 C 0.5790(2) 0.6820(4) 0.9744(2) 0.0758(11) Uani 1 1 d . U . . .
H29 H 0.612459 0.697458 0.958947 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6007(2) 0.6568(4) 1.0401(2) 0.0826(12) Uani 1 1 d . U . . .
H30 H 0.648453 0.655787 1.068250 0.099 Uiso 1 1 calc R U . . .
C31 C 0.5513(2) 0.6339(4) 1.0622(2) 0.0786(11) Uani 1 1 d . U . . .
H31 H 0.565502 0.618800 1.105865 0.094 Uiso 1 1 calc R U . . .
C32 C 0.4803(2) 0.6327(4) 1.0208(2) 0.0700(10) Uani 1 1 d . U . . .
C33 C 0.4576(2) 0.6601(4) 0.9557(2) 0.0673(10) Uani 1 1 d . U . . .
C34 C 0.3833(2) 0.6630(4) 0.9156(2) 0.0797(12) Uani 1 1 d . U . . .
H34 H 0.366579 0.684817 0.872676 0.096 Uiso 1 1 calc R U . . .
C35 C 0.3376(2) 0.6338(4) 0.9403(2) 0.0755(11) Uani 1 1 d . U . . .
H35 H 0.289693 0.632010 0.912827 0.091 Uiso 1 1 calc R U . . .
C36 C 0.4275(2) 0.6067(4) 1.0421(2) 0.0719(10) Uani 1 1 d . U . . .
H36 H 0.441861 0.588377 1.085363 0.086 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 0.0033 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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2964 1.4009 '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
_geom_angle_publ_flag
O11' Zn1 N1 153.3(4) . . ?
O11' Zn1 N3 86.6(3) . 2_546 ?
N1 Zn1 N3 86.22(13) . 2_546 ?
N1 Zn1 N2 93.39(11) . 3_666 ?
N3 Zn1 N2 177.19(13) 2_546 3_666 ?
N1 Zn1 O9 150.68(19) . . ?
N3 Zn1 O9 96.35(16) 2_546 . ?
N2 Zn1 O9 85.35(15) 3_666 . ?
N1 Zn1 O10 90.1(3) . . ?
N3 Zn1 O10 92.2(6) 2_546 . ?
N2 Zn1 O10 85.0(6) 3_666 . ?
N1 Zn1 O7 94.2(2) . . ?
N3 Zn1 O7 93.0(3) 2_546 . ?
N2 Zn1 O7 89.8(3) 3_666 . ?
O9 Zn1 O7 56.5(3) . . ?
O11' Zn1 O10' 59.7(5) . . ?
N1 Zn1 O10' 95.2(6) . . ?
N3 Zn1 O10' 94.0(14) 2_546 . ?
N2 Zn1 O10' 83.2(14) 3_666 . ?
N1 Zn1 O7' 85.3(6) . . ?
N3 Zn1 O7' 95.4(9) 2_546 . ?
N2 Zn1 O7' 87.3(9) 3_666 . ?
O11' Zn1 N5' 30.0(3) . . ?
N1 Zn1 N5' 123.7(4) . . ?
N3 Zn1 N5' 85.8(4) 2_546 . ?
N2 Zn1 N5' 92.1(4) 3_666 . ?
O10' Zn1 N5' 30.3(3) . . ?
C7 O1 C8 115.5(3) . . ?
C4A O1A C1A 111.1(11) . . ?
C3A O2A C2A 112.5(9) . . ?
C2A C1A O1A 117.9(12) . . ?
C1A C2A O2A 106.3(12) . . ?
O2A C3A C4A 110.0(11) . . ?
O1A C4A C3A 108.4(11) . . ?
C5A O3A C8A 122(5) . . ?
C6A O4A C7A 98(3) . . ?
O3A C5A C6A 99(3) . . ?
O4A C6A C5A 123(5) . . ?
O4A C7A C8A 122(5) . . ?
O3A C8A C7A 99(3) . . ?
C1B O1B C4B 101(2) . . ?
C2B O2B C3B 116(2) . . ?
O1B C1B C2B 126(2) . . ?
O2B C2B C1B 108(2) . . ?
O2B C3B C4B 112(2) . . ?
O1B C4B C3B 118(2) . . ?
C8B O3B C5B 104(2) . . ?
C6B O4B C7B 103(2) . . ?
C6B C5B O3B 109(2) . . ?
C5B C6B O4B 134(3) . . ?
O4B C7B C8B 119(3) . . ?
O3B C8B C7B 113(2) . . ?
C4C O1C C1C 106.8(9) . . ?
O1D C1D C2D 115.6(12) . . ?
C4D O2D C3D 105(4) 3_666 . ?
O2D C3D C4D 110.2(11) . . ?
O2D C4D C3D 105(3) 3_666 . ?
C1E O1E C2E 131(2) . . ?
O2E C3E C4E 113(2) . . ?
O2E C4E C3E 115(2) 3_677 . ?
C16 N1 C15 117.5(3) . . ?
C16 N1 Zn1 124.1(3) . . ?
C15 N1 Zn1 118.2(3) . . ?
C2 C1 C6 120.3(4) . . ?
C2 C1 C7 121.2(3) . . ?
C6 C1 C7 118.4(4) . . ?
C2C C1C O1C 115.6(13) . . ?
C2C O2C C3C 113.4(11) . . ?
C26 N2 C25 117.9(3) . . ?
C26 N2 Zn1 121.3(2) . 3_666 ?
C25 N2 Zn1 120.5(2) . 3_666 ?
C1 C2 C3 120.0(3) . . ?
O2C C2C C1C 106.0(11) . . ?
C17 O3 C18 117.6(3) . . ?
C36 N3 C35 118.0(3) . . ?
C36 N3 Zn1 123.8(3) . 2_556 ?
C35 N3 Zn1 118.1(3) . 2_556 ?
C4 C3 C2 119.5(3) . . ?
C4 C3 C17 119.7(3) . . ?
C2 C3 C17 120.7(3) . . ?
O2C C3C C4C 108.7(12) . . ?
O9 N4 O7 116.4(8) . . ?
O9 N4 O8 124.5(8) . . ?
O7 N4 O8 119.0(9) . . ?
N4 O7 Zn1 92.6(6) . . ?
N4 O9 Zn1 94.3(4) . . ?
O8' N4' O9' 112.7(18) . . ?
O8' N4' O7' 116.2(18) . . ?
O9' N4' O7' 130.7(19) . . ?
N4' O7' Zn1 100.4(15) . . ?
O12 N5 O11 124.2(8) . . ?
O12 N5 O10 117.6(11) . . ?
O11 N5 O10 118.2(13) . . ?
N5 O10 Zn1 113.7(10) . . ?
O11' N5' O12' 119.4(19) . . ?
O11' N5' O10' 120(3) . . ?
O12' N5' O10' 120(3) . . ?
O11' N5' Zn1 54.4(7) . . ?
O12' N5' Zn1 171.7(15) . . ?
O10' N5' Zn1 67(3) . . ?
N5' O10' Zn1 83(2) . . ?
N5' O11' Zn1 95.5(9) . . ?
C3 C4 C5 120.1(3) . . ?
O1C C4C C3C 113.1(11) . . ?
C27 O5 C28 120.1(3) . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 C27 121.7(4) . . ?
C6 C5 C27 117.5(4) . . ?
C5 C6 C1 119.1(4) . . ?
O2 C7 O1 122.9(4) . . ?
O2 C7 C1 125.5(4) . . ?
O1 C7 C1 111.6(3) . . ?
C9 C8 O1 120.2(4) . . ?
C9 C8 C13 120.5(4) . . ?
O1 C8 C13 119.3(3) . . ?
C8 C9 C10 120.7(5) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.5(4) . . ?
C16 C12 C11 123.1(4) . . ?
C16 C12 C13 117.4(3) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 C8 123.7(4) . . ?
C12 C13 C8 118.0(3) . . ?
C15 C14 C13 119.4(4) . . ?
C14 C15 N1 122.9(4) . . ?
N1 C16 C12 124.5(3) . . ?
O4 C17 O3 123.6(3) . . ?
O4 C17 C3 125.1(3) . . ?
O3 C17 C3 111.3(3) . . ?
C19 C18 O3 119.3(3) . . ?
C19 C18 C23 122.5(3) . . ?
O3 C18 C23 118.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C21 C20 C19 119.8(4) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C26 123.2(3) . . ?
C21 C22 C23 120.1(3) . . ?
C26 C22 C23 116.6(3) . . ?
C24 C23 C18 125.0(3) . . ?
C24 C23 C22 117.9(3) . . ?
C18 C23 C22 117.1(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 N2 122.9(4) . . ?
N2 C26 C22 124.7(3) . . ?
O6 C27 O5 125.4(4) . . ?
O6 C27 C5 121.8(4) . . ?
O5 C27 C5 112.7(4) . . ?
C29 C28 O5 117.8(3) . . ?
C29 C28 C33 121.4(4) . . ?
O5 C28 C33 120.8(4) . . ?
C28 C29 C30 120.4(4) . . ?
C31 C30 C29 119.4(4) . . ?
C30 C31 C32 121.0(4) . . ?
C31 C32 C33 120.4(4) . . ?
C31 C32 C36 122.4(4) . . ?
C33 C32 C36 117.2(4) . . ?
C32 C33 C28 117.3(4) . . ?
C32 C33 C34 118.1(4) . . ?
C28 C33 C34 124.5(4) . . ?
C35 C34 C33 119.8(4) . . ?
C34 C35 N3 122.9(4) . . ?
N3 C36 C32 123.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O11' 2.011(11) . ?
Zn1 N1 2.120(3) . ?
Zn1 N3 2.142(3) 2_546 ?
Zn1 N2 2.153(3) 3_666 ?
Zn1 O9 2.166(6) . ?
Zn1 O10 2.17(2) . ?
Zn1 O7 2.197(11) . ?
Zn1 O10' 2.28(5) . ?
Zn1 O7' 2.35(3) . ?
Zn1 N5' 2.461(13) . ?
O1 C7 1.364(5) . ?
O1 C8 1.384(5) . ?
O1A C4A 1.412(9) . ?
O1A C1A 1.417(9) . ?
O2A C3A 1.392(16) . ?
O2A C2A 1.427(15) . ?
C1A C2A 1.402(14) . ?
C3A C4A 1.569(16) . ?
O3A C5A 1.432(10) . ?
O3A C8A 1.434(10) . ?
O4A C6A 1.438(10) . ?
O4A C7A 1.438(10) . ?
C5A C6A 1.515(10) . ?
C7A C8A 1.515(10) . ?
O1B C1B 1.439(10) . ?
O1B C4B 1.448(10) . ?
O2B C2B 1.441(10) . ?
O2B C3B 1.452(10) . ?
C1B C2B 1.516(10) . ?
C3B C4B 1.523(10) . ?
O3B C8B 1.420(10) . ?
O3B C5B 1.431(10) . ?
O4B C6B 1.429(10) . ?
O4B C7B 1.436(10) . ?
C5B C6B 1.34(3) . ?
C7B C8B 1.52(4) . ?
O1C C4C 1.325(11) . ?
O1C C1C 1.511(15) . ?
O1D C1D 1.448(10) . ?
O1D C2D 1.551(17) 3_666 ?
C1D C2D 1.47(2) . ?
O2D C4D 1.432(10) 3_666 ?
O2D C3D 1.435(10) . ?
C3D C4D 1.509(10) . ?
O1E C1E 1.424(10) . ?
O1E C2E 1.431(10) . ?
C1E C2E 1.62(4) 3_677 ?
O2E C3E 1.426(10) . ?
O2E C4E 1.428(10) 3_677 ?
C3E C4E 1.505(10) . ?
N1 C16 1.310(5) . ?
N1 C15 1.388(5) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
C1 C7 1.475(6) . ?
C1C C2C 1.478(15) . ?
O2 C7 1.208(5) . ?
O2C C2C 1.391(13) . ?
O2C C3C 1.489(16) . ?
N2 C26 1.308(5) . ?
N2 C25 1.366(5) . ?
C2 C3 1.397(5) . ?
O3 C17 1.350(4) . ?
O3 C18 1.405(4) . ?
N3 C36 1.333(6) . ?
N3 C35 1.364(5) . ?
C3 C4 1.377(4) . ?
C3 C17 1.482(5) . ?
C3C C4C 1.502(15) . ?
O4 C17 1.187(4) . ?
N4 O9 1.212(10) . ?
N4 O7 1.220(11) . ?
N4 O8 1.229(9) . ?
N4' O8' 1.240(10) . ?
N4' O9' 1.242(10) . ?
N4' O7' 1.36(3) . ?
N5 O12 1.208(9) . ?
N5 O11 1.261(10) . ?
N5 O10 1.315(15) . ?
N5' O11' 1.237(10) . ?
N5' O12' 1.240(10) . ?
N5' O10' 1.252(10) . ?
C4 C5 1.381(5) . ?
O5 C27 1.337(5) . ?
O5 C28 1.412(4) . ?
C5 C6 1.383(6) . ?
C5 C27 1.494(5) . ?
O6 C27 1.212(5) . ?
C8 C9 1.349(6) . ?
C8 C13 1.422(6) . ?
C9 C10 1.407(7) . ?
C10 C11 1.340(7) . ?
C11 C12 1.411(6) . ?
C12 C16 1.393(6) . ?
C12 C13 1.416(5) . ?
C13 C14 1.409(5) . ?
C14 C15 1.345(6) . ?
C18 C19 1.344(5) . ?
C18 C23 1.413(4) . ?
C19 C20 1.416(6) . ?
C20 C21 1.373(5) . ?
C21 C22 1.394(5) . ?
C22 C26 1.406(5) . ?
C22 C23 1.423(4) . ?
C23 C24 1.405(5) . ?
C24 C25 1.351(5) . ?
C28 C29 1.335(6) . ?
C28 C33 1.425(5) . ?
C29 C30 1.408(6) . ?
C30 C31 1.363(6) . ?
C31 C32 1.381(6) . ?
C32 C33 1.399(6) . ?
C32 C36 1.424(5) . ?
C33 C34 1.431(6) . ?
C34 C35 1.353(6) . ?
