#------------------------------------------------------------------------------
#$Date: 2019-11-26 13:01:50 +0200 (Tue, 26 Nov 2019) $
#$Revision: 243401 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/36/4133664.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_4133664
loop_
_publ_author_name
'Mayer, David C.'
'Manzi, Aurora'
'Medishetty, Raghavender'
'Winkler, Benedikt'
'Schneider, Christian'
'Kieslich, Gregor'
'Pöthig, Alexander'
'Feldmann, Jochen'
'Fischer, Roland A.'
_publ_section_title
;
 Controlling Multiphoton Absorption Efficiency by Chromophore Packing in
 Metal-Organic Frameworks.
;
_journal_issue                   29
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11594
_journal_page_last               11602
_journal_paper_doi               10.1021/jacs.9b04213
_journal_volume                  141
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C74 H72 N6 O12 Zn2'
_chemical_formula_sum            'C74 H72 N6 O12 Zn2'
_chemical_formula_weight         1193.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 99.158(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.714(2)
_cell_length_b                   10.0036(10)
_cell_length_c                   15.1820(16)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.9324
_cell_measurement_theta_min      2.4478
_cell_volume                     3255.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            64259
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0300
_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)+(0.0306P)²+3.5043P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                5133
_reflns_number_total             5955
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja9b04213_si_004.cif
_cod_data_source_block           tPPD-Zn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4133664
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn Uani -0.03681(2) 0.62747(2) 0.06017(2) 1.000 0.0140(1) d .
O1 O Uani 0.88584(7) 0.51219(16) 0.05511(10) 1.000 0.0273(5) d .
O2 O Uani 0.91755(6) 0.59671(15) 0.18788(10) 1.000 0.0251(5) d .
O3 O Uani 0.03134(6) 0.41109(13) 0.07128(9) 1.000 0.0155(4) d .
O4 O Uani 0.05092(6) 0.61550(14) 0.12445(9) 1.000 0.0172(4) d .
O5 O Uani -0.05258(6) 0.82231(14) 0.04167(9) 1.000 0.0177(4) d .
N1 N Uani 0.50018(7) 0.18231(17) 0.35822(11) 1.000 0.0181(5) d .
N2 N Uani -0.06428(8) 1.03849(17) 0.07413(11) 1.000 0.0195(5) d .
C1 C Uani 0.06814(9) 0.49632(19) 0.11352(12) 1.000 0.0143(5) d .
C2 C Uani 0.13279(9) 0.45483(19) 0.15224(13) 1.000 0.0151(5) d .
C3 C Uani 0.17497(9) 0.5432(2) 0.20018(14) 1.000 0.0194(6) d .
C4 C Uani 0.23530(9) 0.5019(2) 0.23308(14) 1.000 0.0203(6) d .
C5 C Uani 0.25545(9) 0.3728(2) 0.21689(13) 1.000 0.0169(6) d .
C6 C Uani 0.21253(9) 0.2857(2) 0.16824(13) 1.000 0.0187(6) d .
C7 C Uani 0.15189(9) 0.3250(2) 0.13725(13) 1.000 0.0186(6) d .
C8 C Uani 0.32007(9) 0.3271(2) 0.25174(13) 1.000 0.0165(6) d .
C9 C Uani 0.37119(9) 0.4139(2) 0.26623(13) 1.000 0.0181(6) d .
C10 C Uani 0.43082(9) 0.3677(2) 0.29979(13) 1.000 0.0179(6) d .
C11 C Uani 0.44085(9) 0.2331(2) 0.31883(13) 1.000 0.0151(6) d .
C12 C Uani 0.39043(9) 0.1459(2) 0.30278(14) 1.000 0.0215(6) d .
C13 C Uani 0.33126(9) 0.1923(2) 0.27074(14) 1.000 0.0221(6) d .
C14 C Uani 0.55535(9) 0.21605(19) 0.32512(13) 1.000 0.0148(5) d .
C15 C Uani 0.55428(9) 0.24781(19) 0.23536(13) 1.000 0.0160(6) d .
C16 C Uani 0.60886(9) 0.28507(19) 0.20480(13) 1.000 0.0156(6) d .
C17 C Uani 0.66605(9) 0.29100(18) 0.26159(13) 1.000 0.0154(6) d .
C18 C Uani 0.66679(9) 0.25473(19) 0.35076(13) 1.000 0.0174(6) d .
C19 C Uani 0.61280(9) 0.2183(2) 0.38228(13) 1.000 0.0178(6) d .
C20 C Uani 0.72358(9) 0.34072(19) 0.23037(13) 1.000 0.0166(6) d .
C21 C Uani 0.73269(10) 0.3249(2) 0.14152(14) 1.000 0.0216(6) d .
C22 C Uani 0.78391(9) 0.3812(2) 0.11153(14) 1.000 0.0222(6) d .
C23 C Uani 0.82756(9) 0.4551(2) 0.16963(14) 1.000 0.0186(6) d .
C24 C Uani 0.82024(9) 0.4656(2) 0.25821(14) 1.000 0.0196(6) d .
C25 C Uani 0.76908(9) 0.4089(2) 0.28863(14) 1.000 0.0188(6) d .
C26 C Uani 0.88048(9) 0.5254(2) 0.13672(14) 1.000 0.0202(6) d .
C27 C Uani 0.50156(8) 0.09065(19) 0.43037(13) 1.000 0.0145(6) d .
C28 C Uani 0.46837(9) 0.1201(2) 0.49927(13) 1.000 0.0170(6) d .
C29 C Uani 0.46667(9) 0.0297(2) 0.56816(13) 1.000 0.0161(6) d .
C30 C Uani -0.01335(10) 0.8887(2) 0.19157(14) 1.000 0.0226(6) d .
C31 C Uani -0.04452(9) 0.9161(2) 0.09846(13) 1.000 0.0163(6) d .
C32 C Uani -0.05955(12) 1.1540(2) 0.13460(16) 1.000 0.0311(8) d .
C33 C Uani -0.09617(10) 1.0638(2) -0.01653(15) 1.000 0.0257(7) d .
H3 H Uiso 0.16243 0.63208 0.21043 1.000 0.0230 c RU
H4 H Uiso 0.26332 0.56233 0.26713 1.000 0.0240 c RU
H6 H Uiso 0.22529 0.19762 0.15622 1.000 0.0220 c RU
H7 H Uiso 0.12321 0.26339 0.10568 1.000 0.0220 c RU
H9 H Uiso 0.36512 0.50618 0.25292 1.000 0.0220 c RU
H10 H Uiso 0.46477 0.42864 0.30968 1.000 0.0210 c RU
H12 H Uiso 0.39682 0.05311 0.31402 1.000 0.0260 c RU
H13 H Uiso 0.29743 0.13101 0.26145 1.000 0.0270 c RU
H15 H Uiso 0.51611 0.24396 0.19498 1.000 0.0190 c RU
H16 H Uiso 0.60717 0.30709 0.14359 1.000 0.0190 c RU
H18 H Uiso 0.70525 0.25514 0.39059 1.000 0.0210 c RU
H19 H Uiso 0.61469 0.19455 0.44324 1.000 0.0210 c RU
H21 H Uiso 0.70339 0.27488 0.10139 1.000 0.0260 c RU
H22 H Uiso 0.78939 0.36956 0.05115 1.000 0.0270 c RU
H24 H Uiso 0.85058 0.51223 0.29881 1.000 0.0240 c RU
H25 H Uiso 0.76506 0.41669 0.34982 1.000 0.0230 c RU
H28 H Uiso 0.44674 0.20264 0.49910 1.000 0.0200 c RU
H29 H Uiso 0.44360 0.05040 0.61457 1.000 0.0190 c RU
H30A H Uiso -0.04418 0.85520 0.22679 1.000 0.0340 c RU
H30B H Uiso 0.00520 0.97143 0.21840 1.000 0.0340 c RU
H30C H Uiso 0.01941 0.82157 0.19068 1.000 0.0340 c RU
H32A H Uiso -0.04422 1.12441 0.19569 1.000 0.0470 c RU
H32B H Uiso -0.10076 1.19507 0.13213 1.000 0.0470 c RU
H32C H Uiso -0.03052 1.21954 0.11630 1.000 0.0470 c RU
H33A H Uiso -0.08462 1.15254 -0.03585 1.000 0.0390 c RU
H33B H Uiso -0.14139 1.05999 -0.01769 1.000 0.0390 c RU
H33C H Uiso -0.08389 0.99585 -0.05688 1.000 0.0390 c RU
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
_geom_angle_publ_flag
O3 Zn1 O4 55.49(5) . . yes
O3 Zn1 O5 154.58(5) . . yes
O1 Zn1 O3 89.34(5) 1_455 . yes
O2 Zn1 O3 98.52(5) 1_455 . yes
O3 Zn1 C26 94.18(5) . 1_455 yes
O3 Zn1 O3 77.73(5) . 3_565 yes
O4 Zn1 O5 104.86(6) . . yes
O1 Zn1 O4 134.64(6) 1_455 . yes
O2 Zn1 O4 94.82(5) 1_455 . yes
O4 Zn1 C26 116.50(6) . 1_455 yes
O3 Zn1 O4 105.35(6) 3_565 . yes
O1 Zn1 O5 115.36(6) 1_455 . yes
O2 Zn1 O5 99.21(5) 1_455 . yes
O5 Zn1 C26 110.14(6) . 1_455 yes
O3 Zn1 O5 94.70(5) 3_565 . yes
O1 Zn1 O2 59.87(6) 1_455 1_455 yes
O1 Zn1 C26 30.24(6) 1_455 1_455 yes
O1 Zn1 O3 91.83(6) 1_455 3_565 yes
O2 Zn1 C26 29.64(6) 1_455 1_455 yes
O2 Zn1 O3 151.64(5) 1_455 3_565 yes
O3 Zn1 C26 122.03(6) 3_565 1_455 yes
Zn1 O1 C26 96.19(12) 1_655 . yes
Zn1 O2 C26 82.85(12) 1_655 . yes
Zn1 O3 C1 77.34(11) . . yes
Zn1 O3 Zn1 102.27(5) . 3_565 yes
Zn1 O3 C1 119.17(12) 3_565 . yes
Zn1 O4 C1 105.67(12) . . yes
Zn1 O5 C31 128.81(13) . . yes
C11 N1 C14 121.81(16) . . yes
C11 N1 C27 117.32(15) . . yes
C14 N1 C27 120.81(15) . . yes
C31 N2 C32 124.27(17) . . yes
C31 N2 C33 120.31(17) . . yes
C32 N2 C33 115.33(16) . . yes
O3 C1 O4 121.48(17) . . yes
O3 C1 C2 119.28(17) . . yes
O4 C1 C2 119.24(17) . . yes
C1 C2 C3 121.93(17) . . no
C1 C2 C7 118.75(17) . . no
C3 C2 C7 119.29(18) . . no
C2 C3 C4 120.24(18) . . no
C3 C4 C5 121.03(19) . . no
C4 C5 C6 117.89(18) . . no
C4 C5 C8 121.62(18) . . no
C6 C5 C8 120.48(18) . . no
C5 C6 C7 121.41(18) . . no
C2 C7 C6 120.10(18) . . no
C5 C8 C9 122.96(18) . . no
C5 C8 C13 119.61(18) . . no
C9 C8 C13 117.43(18) . . no
C8 C9 C10 121.32(18) . . no
C9 C10 C11 120.29(18) . . no
N1 C11 C10 122.35(18) . . yes
N1 C11 C12 118.94(18) . . yes
C10 C11 C12 118.64(18) . . no
C11 C12 C13 120.91(19) . . no
C8 C13 C12 121.39(18) . . no
N1 C14 C15 121.24(17) . . yes
N1 C14 C19 120.36(17) . . yes
C15 C14 C19 118.40(18) . . no
C14 C15 C16 120.27(18) . . no
C15 C16 C17 121.80(18) . . no
C16 C17 C18 117.31(18) . . no
C16 C17 C20 121.74(17) . . no
C18 C17 C20 120.87(17) . . no
C17 C18 C19 121.53(18) . . no
C14 C19 C18 120.64(18) . . no
C17 C20 C21 121.45(18) . . no
C17 C20 C25 120.43(18) . . no
C21 C20 C25 118.09(18) . . no
C20 C21 C22 120.87(19) . . no
C21 C22 C23 120.40(19) . . no
C22 C23 C24 118.82(18) . . no
C22 C23 C26 121.07(18) . . no
C24 C23 C26 120.08(18) . . no
C23 C24 C25 120.91(19) . . no
C20 C25 C24 120.78(19) . . no
O1 C26 O2 121.07(19) . . yes
O1 C26 C23 118.07(18) . . yes
Zn1 C26 O1 53.58(10) 1_655 . yes
O2 C26 C23 120.85(18) . . yes
Zn1 C26 O2 67.51(11) 1_655 . yes
Zn1 C26 C23 171.64(15) 1_655 . yes
N1 C27 C28 119.41(17) . . yes
N1 C27 C29 121.39(17) . 3_656 yes
C28 C27 C29 119.16(18) . 3_656 no
C27 C28 C29 120.48(18) . . no
C27 C29 C28 120.36(18) 3_656 . no
O5 C31 N2 119.28(18) . . yes
O5 C31 C30 120.08(18) . . yes
N2 C31 C30 120.65(18) . . yes
C2 C3 H3 120.00 . . no
C4 C3 H3 120.00 . . no
C3 C4 H4 119.00 . . no
C5 C4 H4 119.00 . . no
C5 C6 H6 119.00 . . no
C7 C6 H6 119.00 . . no
C2 C7 H7 120.00 . . no
C6 C7 H7 120.00 . . no
C8 C9 H9 119.00 . . no
C10 C9 H9 119.00 . . no
C9 C10 H10 120.00 . . no
C11 C10 H10 120.00 . . no
C11 C12 H12 120.00 . . no
C13 C12 H12 120.00 . . no
C8 C13 H13 119.00 . . no
C12 C13 H13 119.00 . . no
C14 C15 H15 120.00 . . no
C16 C15 H15 120.00 . . no
C15 C16 H16 119.00 . . no
C17 C16 H16 119.00 . . no
C17 C18 H18 119.00 . . no
C19 C18 H18 119.00 . . no
C14 C19 H19 120.00 . . no
C18 C19 H19 120.00 . . no
C20 C21 H21 120.00 . . no
C22 C21 H21 120.00 . . no
C21 C22 H22 120.00 . . no
C23 C22 H22 120.00 . . no
C23 C24 H24 120.00 . . no
C25 C24 H24 120.00 . . no
C20 C25 H25 120.00 . . no
C24 C25 H25 120.00 . . no
C27 C28 H28 120.00 . . no
C29 C28 H28 120.00 . . no
C28 C29 H29 120.00 . . no
C27 C29 H29 120.00 3_656 . no
C31 C30 H30A 109.00 . . no
C31 C30 H30B 109.00 . . no
C31 C30 H30C 109.00 . . no
H30A C30 H30B 109.00 . . no
H30A C30 H30C 109.00 . . no
H30B C30 H30C 109.00 . . no
N2 C32 H32A 109.00 . . no
N2 C32 H32B 109.00 . . no
N2 C32 H32C 109.00 . . no
H32A C32 H32B 109.00 . . no
H32A C32 H32C 109.00 . . no
H32B C32 H32C 109.00 . . no
N2 C33 H33A 109.00 . . no
N2 C33 H33B 109.00 . . no
N2 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 109.00 . . no
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 O3 2.6123(14) . yes
Zn1 O4 2.0010(14) . yes
Zn1 O5 1.9911(14) . yes
Zn1 O1 2.0287(16) 1_455 yes
Zn1 O2 2.3341(15) 1_455 yes
Zn1 O3 2.0545(14) 3_565 yes
O1 C26 1.270(3) . yes
O2 C26 1.249(2) . yes
O3 C1 1.270(2) . yes
O4 C1 1.268(2) . yes
O5 C31 1.267(2) . yes
N1 C11 1.425(3) . yes
N1 C14 1.412(3) . yes
N1 C27 1.425(3) . yes
N2 C31 1.330(3) . yes
N2 C32 1.469(3) . yes
N2 C33 1.461(3) . yes
C1 C2 1.492(3) . no
C2 C3 1.392(3) . no
C2 C7 1.393(3) . no
C3 C4 1.389(3) . no
C4 C5 1.398(3) . no
C5 C6 1.398(3) . no
C5 C8 1.491(3) . no
C6 C7 1.383(3) . no
C8 C9 1.399(3) . no
C8 C13 1.392(3) . no
C9 C10 1.393(3) . no
C10 C11 1.387(3) . no
C11 C12 1.391(3) . no
C12 C13 1.380(3) . no
C14 C15 1.396(3) . no
C14 C19 1.402(3) . no
C15 C16 1.391(3) . no
C16 C17 1.396(3) . no
C17 C18 1.399(3) . no
C17 C20 1.490(3) . no
C18 C19 1.384(3) . no
C20 C21 1.403(3) . no
C20 C25 1.395(3) . no
C21 C22 1.387(3) . no
C22 C23 1.399(3) . no
C23 C24 1.383(3) . no
C23 C26 1.499(3) . no
C24 C25 1.390(3) . no
C27 C28 1.393(3) . no
C27 C29 1.386(3) 3_656 no
C28 C29 1.388(3) . no
C30 C31 1.492(3) . no
C3 H3 0.9500 . no
C4 H4 0.9500 . no
C6 H6 0.9500 . no
C7 H7 0.9500 . no
C9 H9 0.9500 . no
C10 H10 0.9500 . no
C12 H12 0.9500 . no
C13 H13 0.9500 . no
C15 H15 0.9500 . no
C16 H16 0.9500 . no
C18 H18 0.9500 . no
C19 H19 0.9500 . no
C21 H21 0.9500 . no
C22 H22 0.9500 . no
C24 H24 0.9500 . no
C25 H25 0.9500 . no
C28 H28 0.9500 . no
C29 H29 0.9500 . no
C30 H30A 0.9800 . no
C30 H30B 0.9800 . no
C30 H30C 0.9800 . no
C32 H32A 0.9800 . no
C32 H32B 0.9800 . no
C32 H32C 0.9800 . no
C33 H33A 0.9800 . no
C33 H33B 0.9800 . no
C33 H33C 0.9800 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30B O2 0.9800 2.3800 3.286(3) 154.00 2_655 yes
C30 H30C O4 0.9800 2.4400 3.303(2) 147.00 . yes
C32 H32C O3 0.9800 2.5000 3.470(3) 172.00 1_565 yes
C33 H33C O5 0.9800 2.3200 2.692(2) 101.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O3 C1 -1.04(10) . . . no
O4 Zn1 O3 Zn1 -118.59(7) . . 3_565 no
O5 Zn1 O3 C1 42.74(17) . . . no
O5 Zn1 O3 Zn1 -74.80(13) . . 3_565 no
O1 Zn1 O3 C1 -150.44(11) 1_455 . . no
O1 Zn1 O3 Zn1 92.02(6) 1_455 . 3_565 no
O2 Zn1 O3 C1 -91.05(11) 1_455 . . no
O2 Zn1 O3 Zn1 151.41(6) 1_455 . 3_565 no
C26 Zn1 O3 C1 -120.57(11) 1_455 . . no
C26 Zn1 O3 Zn1 121.89(7) 1_455 . 3_565 no
O3 Zn1 O3 C1 117.54(11) 3_565 . . no
O3 Zn1 O3 Zn1 0.00(7) 3_565 . 3_565 no
O3 Zn1 O4 C1 1.06(11) . . . no
O5 Zn1 O4 C1 -161.04(12) . . . no
O1 Zn1 O4 C1 46.74(15) 1_455 . . no
O2 Zn1 O4 C1 98.09(12) 1_455 . . no
C26 Zn1 O4 C1 76.93(13) 1_455 . . no
O3 Zn1 O4 C1 -61.79(12) 3_565 . . no
O3 Zn1 O5 C31 -88.0(2) . . . no
O4 Zn1 O5 C31 -51.80(17) . . . no
O1 Zn1 O5 C31 106.67(16) 1_455 . . no
O2 Zn1 O5 C31 45.74(17) 1_455 . . no
C26 Zn1 O5 C31 74.29(17) 1_455 . . no
O3 Zn1 O5 C31 -159.06(16) 3_565 . . no
O3 Zn1 O1 C26 99.46(12) . 1_455 1_455 no
O4 Zn1 O1 C26 63.34(15) . 1_455 1_455 no
O5 Zn1 O1 C26 -86.76(13) . 1_455 1_455 no
O3 Zn1 O2 C26 -83.43(12) . 1_455 1_455 no
O4 Zn1 O2 C26 -139.22(12) . 1_455 1_455 no
O5 Zn1 O2 C26 114.86(12) . 1_455 1_455 no
O3 Zn1 C26 O1 -81.48(12) . 1_455 1_455 no
O3 Zn1 C26 O2 99.91(11) . 1_455 1_455 no
O4 Zn1 C26 O1 -134.72(12) . 1_455 1_455 no
O4 Zn1 C26 O2 46.66(13) . 1_455 1_455 no
O5 Zn1 C26 O1 106.07(12) . 1_455 1_455 no
O5 Zn1 C26 O2 -72.55(12) . 1_455 1_455 no
O3 Zn1 O3 Zn1 0.00(6) . 3_565 3_565 no
O3 Zn1 O3 C1 82.22(14) . 3_565 3_565 no
O4 Zn1 O3 Zn1 48.62(6) . 3_565 3_565 no
O4 Zn1 O3 C1 130.83(14) . 3_565 3_565 no
O5 Zn1 O3 Zn1 155.44(5) . 3_565 3_565 no
O5 Zn1 O3 C1 -122.35(14) . 3_565 3_565 no
Zn1 O1 C26 O2 1.5(2) 1_655 . . no
Zn1 O1 C26 C23 -179.71(15) 1_655 . . no
Zn1 O2 C26 O1 -1.30(18) 1_655 . . no
Zn1 O2 C26 C23 179.93(19) 1_655 . . no
Zn1 O3 C1 O4 1.59(16) . . . no
Zn1 O3 C1 O4 98.72(18) 3_565 . . no
Zn1 O3 C1 C2 -179.27(17) . . . no
Zn1 O3 C1 C2 -82.14(19) 3_565 . . no
Zn1 O4 C1 C2 178.76(14) . . . no
Zn1 O4 C1 O3 -2.1(2) . . . no
Zn1 O5 C31 C30 7.0(3) . . . no
Zn1 O5 C31 N2 -172.84(13) . . . no
C11 N1 C27 C28 -47.1(2) . . . no
C14 N1 C27 C28 135.65(19) . . . no
C14 N1 C27 C29 -46.8(3) . . 3_656 no
C14 N1 C11 C12 134.5(2) . . . no
C14 N1 C11 C10 -48.7(3) . . . no
C27 N1 C11 C10 134.1(2) . . . no
C27 N1 C14 C15 148.51(19) . . . no
C27 N1 C11 C12 -42.7(3) . . . no
C11 N1 C27 C29 130.44(19) . . 3_656 no
C11 N1 C14 C19 151.39(19) . . . no
C11 N1 C14 C15 -28.6(3) . . . no
C27 N1 C14 C19 -31.5(3) . . . no
C32 N2 C31 O5 177.80(19) . . . no
C33 N2 C31 C30 -178.44(18) . . . no
C33 N2 C31 O5 1.4(3) . . . no
C32 N2 C31 C30 -2.0(3) . . . no
O3 C1 C2 C3 -179.16(18) . . . no
O4 C1 C2 C3 0.0(3) . . . no
O4 C1 C2 C7 -177.85(18) . . . no
O3 C1 C2 C7 3.0(3) . . . no
C3 C2 C7 C6 -1.3(3) . . . no
C7 C2 C3 C4 -0.4(3) . . . no
C1 C2 C7 C6 176.59(18) . . . no
C1 C2 C3 C4 -178.21(19) . . . no
C2 C3 C4 C5 1.8(3) . . . no
C3 C4 C5 C6 -1.4(3) . . . no
C3 C4 C5 C8 179.97(19) . . . no
C4 C5 C8 C13 151.2(2) . . . no
C4 C5 C8 C9 -29.2(3) . . . no
C8 C5 C6 C7 178.34(18) . . . no
C4 C5 C6 C7 -0.3(3) . . . no
C6 C5 C8 C13 -27.4(3) . . . no
C6 C5 C8 C9 152.2(2) . . . no
C5 C6 C7 C2 1.7(3) . . . no
C9 C8 C13 C12 0.1(3) . . . no
C5 C8 C9 C10 179.31(18) . . . no
C5 C8 C13 C12 179.76(19) . . . no
C13 C8 C9 C10 -1.1(3) . . . no
C8 C9 C10 C11 0.7(3) . . . no
C9 C10 C11 C12 0.7(3) . . . no
C9 C10 C11 N1 -176.14(18) . . . no
C10 C11 C12 C13 -1.7(3) . . . no
N1 C11 C12 C13 175.30(19) . . . no
C11 C12 C13 C8 1.3(3) . . . no
N1 C14 C15 C16 177.86(18) . . . no
C15 C14 C19 C18 1.7(3) . . . no
C19 C14 C15 C16 -2.2(3) . . . no
N1 C14 C19 C18 -178.27(18) . . . no
C14 C15 C16 C17 0.6(3) . . . no
C15 C16 C17 C20 -175.32(18) . . . no
C15 C16 C17 C18 1.5(3) . . . no
C16 C17 C18 C19 -1.9(3) . . . no
C20 C17 C18 C19 174.92(18) . . . no
C16 C17 C20 C21 -30.5(3) . . . no
C18 C17 C20 C21 152.85(19) . . . no
C16 C17 C20 C25 147.26(19) . . . no
C18 C17 C20 C25 -29.4(3) . . . no
C17 C18 C19 C14 0.3(3) . . . no
C21 C20 C25 C24 3.4(3) . . . no
C17 C20 C21 C22 174.63(18) . . . no
C17 C20 C25 C24 -174.42(18) . . . no
C25 C20 C21 C22 -3.1(3) . . . no
C20 C21 C22 C23 0.0(3) . . . no
C21 C22 C23 C26 -175.26(19) . . . no
C21 C22 C23 C24 3.0(3) . . . no
C22 C23 C24 C25 -2.8(3) . . . no
C26 C23 C24 C25 175.50(18) . . . no
C22 C23 C26 O1 -2.4(3) . . . no
C22 C23 C26 O2 176.41(19) . . . no
C24 C23 C26 O1 179.39(19) . . . no
C24 C23 C26 O2 -1.8(3) . . . no
C23 C24 C25 C20 -0.5(3) . . . no
N1 C27 C28 C29 177.05(18) . . . no
C28 C27 C29 C28 0.5(3) . 3_656 3_656 no
C29 C27 C28 C29 -0.5(3) 3_656 . . no
N1 C27 C29 C28 -177.01(18) . 3_656 3_656 no
C27 C28 C29 C27 0.5(3) . . 3_656 no
