#------------------------------------------------------------------------------
#$Date: 2023-06-01 01:50:39 +0300 (Thu, 01 Jun 2023) $
#$Revision: 284103 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/32/7713212.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_7713212
loop_
_publ_author_name
'Eskemech, Alehegn'
'Gambhir, Diksha'
'Kaur, Harpreet'
'Karmakar, Anirban'
'Koner, Rik Rani'
_publ_section_title
;
 Amino decorated adenine based metal-organic framework for multi-faceted
 applications.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00473b
_journal_year                    2023
_chemical_formula_sum            'C62 H52 N34 O20 Zn7'
_chemical_formula_weight         2050.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.144(5)
_cell_angle_beta                 98.797(5)
_cell_angle_gamma                94.930(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0452(7)
_cell_length_b                   14.2181(7)
_cell_length_c                   18.0667(11)
_cell_measurement_reflns_used    6035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.9130
_cell_measurement_theta_min      3.5450
_cell_volume                     2940.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.786
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.772
_diffrn_reflns_Laue_measured_fraction_max 0.786
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12765
_diffrn_reflns_point_group_measured_fraction_full 0.772
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.915
_diffrn_reflns_theta_min         3.232
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.7
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8227
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0628P)²+0.8754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7070
_reflns_number_total             8227
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00473b2.cif
_cod_data_source_block           shelx
_cod_database_code               7713212
_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   0.563
_shelx_estimated_absorpt_t_max   0.787
_shelxl_version_number           2014/6
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 0.81351(3) 0.33575(3) 0.65460(2) 0.03058(12) Uani 1 1 d . . . . .
Zn2 Zn 0.20281(3) 0.61175(3) 0.66058(2) 0.02884(11) Uani 1 1 d . . . . .
Zn3 Zn 1.10766(3) -0.17063(3) 0.75302(2) 0.03098(12) Uani 1 1 d . . . . .
Zn4 Zn 1.5000 0.0000 1.0000 0.04674(18) Uani 1 2 d S . P . .
O2 O 0.8990(2) 0.24941(16) 0.71018(13) 0.0432(6) Uani 1 1 d . . . . .
O6 O 0.6524(2) 0.36844(17) 0.64022(15) 0.0464(6) Uani 1 1 d . . . . .
O3 O 1.0558(3) -0.04203(17) 0.78187(14) 0.0536(7) Uani 1 1 d . . . . .
O4 O 1.0776(3) -0.04566(19) 0.90361(15) 0.0582(7) Uani 1 1 d . . . . .
N5 N 0.0554(2) 0.57998(18) 0.69239(16) 0.0347(6) Uani 1 1 d . . . . .
O7 O 0.2737(2) 0.49660(17) 0.62535(17) 0.0568(7) Uani 1 1 d . . . . .
O1 O 0.7976(3) 0.3317(2) 0.78752(16) 0.0619(8) Uani 1 1 d . . . . .
N9 N 0.1730(2) 0.68111(18) 0.57840(15) 0.0344(6) Uani 1 1 d . . . . .
N3 N 1.3327(2) -0.32023(19) 0.74768(17) 0.0391(6) Uani 1 1 d . . . . .
N10 N 0.1545(2) 0.70037(18) 0.45689(15) 0.0345(6) Uani 1 1 d . . . . .
N6 N -0.0961(2) 0.47230(18) 0.68969(16) 0.0376(6) Uani 1 1 d . . . . .
N11 N 0.0880(2) 0.82310(18) 0.63803(15) 0.0371(6) Uani 1 1 d . . . . .
N1 N 1.2649(2) -0.16808(18) 0.80575(16) 0.0376(6) Uani 1 1 d . . . . .
O5 O 0.6518(2) 0.21027(19) 0.6147(2) 0.0658(8) Uani 1 1 d . . . . .
O8 O 0.1378(2) 0.4096(2) 0.53280(19) 0.0695(9) Uani 1 1 d . . . . .
N7 N -0.0028(2) 0.72592(18) 0.77252(17) 0.0385(6) Uani 1 1 d . . . . .
N2 N 1.4217(2) -0.0988(2) 0.89549(17) 0.0434(7) Uani 1 1 d . . . . .
N12 N 0.0453(3) 0.8797(2) 0.42194(17) 0.0481(8) Uani 1 1 d . . . . .
H12A H 0.0127 0.9301 0.4178 0.058 Uiso 1 1 calc R U . . .
H12B H 0.0677 0.8445 0.3825 0.058 Uiso 1 1 calc R U . . .
C50 C 0.1225(3) 0.7626(2) 0.57711(17) 0.0298(6) Uani 1 1 d . . . . .
N15 N 0.0238(3) 0.9150(2) 0.54906(17) 0.0476(8) Uani 1 1 d . . . . .
C46 C 0.1116(2) 0.7759(2) 0.50351(18) 0.0295(6) Uani 1 1 d . . . . .
O9 O 1.6527(3) 0.0162(2) 0.95233(19) 0.0779(10) Uani 1 1 d . . . . .
H9A H 1.6705 0.0834 0.9525 0.117 Uiso 1 1 d R U . . .
H9B H 1.7141 -0.0030 0.9835 0.117 Uiso 1 1 d R U . . .
N14 N -0.1776(3) 0.6936(2) 0.8151(2) 0.0511(8) Uani 1 1 d . . . . .
O10 O 1.5570(3) -0.1161(2) 1.0472(2) 0.0827(10) Uani 1 1 d . . . . .
H10A H 1.5326 -0.1776 1.0093 0.124 Uiso 1 1 d R U . . .
H10B H 1.6383 -0.1059 1.0597 0.124 Uiso 1 1 d R U . . .
C29 C 1.3438(3) -0.2308(2) 0.79909(19) 0.0342(7) Uani 1 1 d . . . . .
C45 C 0.1889(3) 0.6474(2) 0.50436(18) 0.0382(8) Uani 1 1 d . . . . .
H45 H 0.2219 0.5909 0.4882 0.046 Uiso 1 1 calc R U . . .
C44 C -0.0154(3) 0.6288(2) 0.73587(19) 0.0328(7) Uani 1 1 d . . . . .
N13 N 1.5236(3) -0.3301(2) 0.8024(2) 0.0576(9) Uani 1 1 d . . . . .
C16 C 0.8928(3) 0.2099(2) 0.83077(19) 0.0399(8) Uani 1 1 d . . . . .
N8 N -0.2894(3) 0.5445(2) 0.7756(2) 0.0631(10) Uani 1 1 d . . . . .
H8A H -0.3385 0.5709 0.8011 0.076 Uiso 1 1 calc R U . . .
H8B H -0.3023 0.4837 0.7506 0.076 Uiso 1 1 calc R U . . .
C21 C 0.9815(3) 0.0802(2) 0.86798(19) 0.0371(7) Uani 1 1 d . . . . .
C22 C 0.9561(3) 0.1330(2) 0.81349(19) 0.0384(8) Uani 1 1 d . . . . .
H22 H 0.9811 0.1170 0.7663 0.046 Uiso 1 1 calc R U . . .
C40 C -0.1076(3) 0.5637(2) 0.7356(2) 0.0357(7) Uani 1 1 d . . . . .
C25 C 1.4414(3) -0.1894(2) 0.8527(2) 0.0405(8) Uani 1 1 d . . . . .
N16 N 0.8287(4) 0.1933(3) 1.0215(2) 0.0736(12) Uani 1 1 d . . . . .
H16A H 0.7824 0.2359 1.0298 0.088 Uiso 1 1 calc R U . . .
H16B H 0.8451 0.1595 1.0542 0.088 Uiso 1 1 calc R U . . .
C47 C 0.0612(3) 0.8563(2) 0.48896(19) 0.0371(7) Uani 1 1 d . . . . .
C23 C 1.0441(3) -0.0083(2) 0.8521(2) 0.0386(8) Uani 1 1 d . . . . .
C20 C 0.9436(3) 0.1031(2) 0.9376(2) 0.0453(9) Uani 1 1 d . . . . .
H20 H 0.9621 0.0676 0.9737 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8610(3) 0.2681(2) 0.7737(2) 0.0419(8) Uani 1 1 d . . . . .
C38 C 0.2297(3) 0.4191(3) 0.5749(2) 0.0486(9) Uani 1 1 d . . . . .
C24 C 1.3171(3) -0.0914(2) 0.8643(2) 0.0450(9) Uani 1 1 d . . . . .
H24 H 1.2818 -0.0366 0.8816 0.054 Uiso 1 1 calc R U . . .
C43 C -0.0871(3) 0.7500(3) 0.8109(2) 0.0489(9) Uani 1 1 d . . . . .
H43 H -0.0811 0.8153 0.8383 0.059 Uiso 1 1 calc R U . . .
C41 C -0.1933(3) 0.5980(2) 0.7746(2) 0.0449(9) Uani 1 1 d . . . . .
C37 C 0.4146(3) 0.3492(2) 0.5992(2) 0.0455(9) Uani 1 1 d . . . . .
H37 H 0.4527 0.4123 0.6186 0.055 Uiso 1 1 calc R U . . .
C49 C 0.0380(3) 0.8954(2) 0.6172(2) 0.0485(9) Uani 1 1 d . . . . .
H49 H 0.0095 0.9374 0.6558 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0019(3) 0.4878(2) 0.6662(2) 0.0397(8) Uani 1 1 d . . . . .
H39 H 0.0313 0.4383 0.6340 0.048 Uiso 1 1 calc R U . . .
N4 N 1.6382(3) -0.2060(3) 0.8935(2) 0.0844(15) Uani 1 1 d . . . . .
H4A H 1.6925 -0.2414 0.8887 0.101 Uiso 1 1 calc R U . . .
H4B H 1.6503 -0.1489 0.9256 0.101 Uiso 1 1 calc R U . . .
C17 C 0.8534(3) 0.2322(3) 0.9006(2) 0.0477(9) Uani 1 1 d . . . . .
H17 H 0.8102 0.2834 0.9113 0.057 Uiso 1 1 calc R U . . .
C28 C 1.4264(3) -0.3640(3) 0.7551(2) 0.0528(10) Uani 1 1 d . . . . .
H28 H 1.4221 -0.4265 0.7227 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4741(3) 0.2693(2) 0.5963(3) 0.0528(10) Uani 1 1 d . . . . .
C36 C 0.2986(3) 0.3353(3) 0.5732(3) 0.0513(10) Uani 1 1 d . . . . .
C30 C 0.6001(3) 0.2829(3) 0.6186(2) 0.0467(9) Uani 1 1 d . . . . .
C26 C 1.5371(3) -0.2392(3) 0.8520(2) 0.0519(10) Uani 1 1 d . . . . .
C18 C 0.8778(3) 0.1790(3) 0.9544(2) 0.0495(9) Uani 1 1 d . . . . .
C32 C 0.4163(4) 0.1764(3) 0.5725(4) 0.0805(15) Uani 1 1 d . U . . .
H32 H 0.4564 0.1229 0.5636 0.097 Uiso 1 1 calc R U . A 1
C35 C 0.2417(4) 0.2415(3) 0.5481(4) 0.0889(19) Uani 1 1 d . . . . .
H35 H 0.1670 0.2309 0.5223 0.107 Uiso 1 1 calc R U . B 1
C33A C 0.2966(9) 0.1609(7) 0.5613(10) 0.067(3) Uani 0.596(17) 1 d . . P C 1
N17A N 0.2366(7) 0.0678(5) 0.5435(9) 0.090(4) Uani 0.596(17) 1 d . U P C 1
H17A H 0.2722 0.0174 0.5389 0.108 Uiso 0.596(17) 1 calc R U P C 1
H17B H 0.1638 0.0606 0.5370 0.108 Uiso 0.596(17) 1 calc R U P C 1
N17B N 0.2487(11) 0.0676(8) 0.4842(12) 0.087(5) Uani 0.404(17) 1 d . U P C 2
H17C H 0.1760 0.0561 0.4761 0.105 Uiso 0.404(17) 1 calc R U P C 2
H17D H 0.2879 0.0211 0.4690 0.105 Uiso 0.404(17) 1 calc R U P C 2
C33B C 0.3042(17) 0.1636(14) 0.5226(12) 0.071(5) Uani 0.404(17) 1 d . U P C 2
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
_geom_angle_publ_flag
O2 Zn1 O6 135.67(10) . . ?
O2 Zn1 N6 107.43(11) . 1_655 ?
O6 Zn1 N6 101.29(10) . 1_655 ?
O2 Zn1 N10 105.77(9) . 2_666 ?
O6 Zn1 N10 103.17(11) . 2_666 ?
N6 Zn1 N10 97.33(11) 1_655 2_666 ?
O2 Zn1 O5 89.44(10) . . ?
O6 Zn1 O5 58.02(9) . . ?
N6 Zn1 O5 159.28(9) 1_655 . ?
N10 Zn1 O5 89.25(11) 2_666 . ?
O2 Zn1 O1 57.56(8) . . ?
O6 Zn1 O1 88.31(10) . . ?
N6 Zn1 O1 93.11(11) 1_655 . ?
N10 Zn1 O1 162.58(9) 2_666 . ?
O5 Zn1 O1 85.79(12) . . ?
O2 Zn1 C30 113.98(11) . . ?
O6 Zn1 C30 29.20(10) . . ?
N6 Zn1 C30 130.48(11) 1_655 . ?
N10 Zn1 C30 96.44(12) 2_666 . ?
O5 Zn1 C30 28.84(10) . . ?
O1 Zn1 C30 87.21(12) . . ?
O2 Zn1 C15 29.26(9) . . ?
O6 Zn1 C15 111.90(11) . . ?
N6 Zn1 C15 102.87(12) 1_655 . ?
N10 Zn1 C15 134.62(10) 2_666 . ?
O5 Zn1 C15 85.86(12) . . ?
O1 Zn1 C15 28.36(9) . . ?
C30 Zn1 C15 100.34(12) . . ?
O7 Zn2 N9 111.23(12) . . ?
O7 Zn2 N5 112.11(11) . . ?
N9 Zn2 N5 107.65(11) . . ?
O7 Zn2 N3 95.47(11) . 1_465 ?
N9 Zn2 N3 114.05(12) . 1_465 ?
N5 Zn2 N3 116.02(11) . 1_465 ?
O3 Zn3 N1 111.27(11) . . ?
O3 Zn3 N7 110.25(11) . 1_645 ?
N1 Zn3 N7 112.90(12) . 1_645 ?
O3 Zn3 N11 94.40(10) . 1_645 ?
N1 Zn3 N11 115.64(11) . 1_645 ?
N7 Zn3 N11 110.94(12) 1_645 1_645 ?
N2 Zn4 N2 180.0 . 2_857 ?
N2 Zn4 O10 91.75(12) . . ?
N2 Zn4 O10 88.25(12) 2_857 . ?
N2 Zn4 O10 88.26(12) . 2_857 ?
N2 Zn4 O10 91.75(12) 2_857 2_857 ?
O10 Zn4 O10 180.0 . 2_857 ?
N2 Zn4 O9 90.32(11) . 2_857 ?
N2 Zn4 O9 89.68(11) 2_857 2_857 ?
O10 Zn4 O9 88.15(15) . 2_857 ?
O10 Zn4 O9 91.85(15) 2_857 2_857 ?
N2 Zn4 O9 89.69(11) . . ?
N2 Zn4 O9 90.31(11) 2_857 . ?
O10 Zn4 O9 91.85(15) . . ?
O10 Zn4 O9 88.15(15) 2_857 . ?
O9 Zn4 O9 180.0 2_857 . ?
C15 O2 Zn1 100.10(19) . . ?
C30 O6 Zn1 99.2(2) . . ?
C23 O3 Zn3 118.1(2) . . ?
C39 N5 C44 103.9(3) . . ?
C39 N5 Zn2 118.9(2) . . ?
C44 N5 Zn2 137.2(2) . . ?
C38 O7 Zn2 127.2(2) . . ?
C15 O1 Zn1 81.2(2) . . ?
C45 N9 C50 103.6(2) . . ?
C45 N9 Zn2 124.8(2) . . ?
C50 N9 Zn2 131.2(2) . . ?
C28 N3 C29 112.4(3) . . ?
C28 N3 Zn2 117.9(2) . 1_645 ?
C29 N3 Zn2 129.5(2) . 1_645 ?
C45 N10 C46 103.6(3) . . ?
C45 N10 Zn1 119.2(2) . 2_666 ?
C46 N10 Zn1 136.9(2) . 2_666 ?
C39 N6 C40 103.3(3) . . ?
C39 N6 Zn1 119.7(2) . 1_455 ?
C40 N6 Zn1 137.0(2) . 1_455 ?
C49 N11 C50 112.0(3) . . ?
C49 N11 Zn3 115.2(2) . 1_465 ?
C50 N11 Zn3 132.7(2) . 1_465 ?
C24 N1 C29 103.3(3) . . ?
C24 N1 Zn3 121.6(2) . . ?
C29 N1 Zn3 135.1(2) . . ?
C30 O5 Zn1 81.6(2) . . ?
C43 N7 C44 112.3(3) . . ?
C43 N7 Zn3 121.5(2) . 1_465 ?
C44 N7 Zn3 124.8(2) . 1_465 ?
C24 N2 C25 103.4(3) . . ?
C24 N2 Zn4 119.8(2) . . ?
C25 N2 Zn4 135.4(2) . . ?
C47 N12 H12A 120.0 . . ?
C47 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
N9 C50 N11 126.6(3) . . ?
N9 C50 C46 109.0(2) . . ?
N11 C50 C46 124.4(3) . . ?
C49 N15 C47 119.7(3) . . ?
C50 C46 N10 108.5(3) . . ?
C50 C46 C47 118.6(3) . . ?
N10 C46 C47 132.8(3) . . ?
Zn4 O9 H9A 109.3 . . ?
Zn4 O9 H9B 109.4 . . ?
H9A O9 H9B 109.5 . . ?
C43 N14 C41 118.7(3) . . ?
Zn4 O10 H10A 109.3 . . ?
Zn4 O10 H10B 108.7 . . ?
H10A O10 H10B 109.5 . . ?
N1 C29 N3 126.7(3) . . ?
N1 C29 C25 109.5(3) . . ?
N3 C29 C25 123.7(3) . . ?
N10 C45 N9 115.3(3) . . ?
N10 C45 H45 122.3 . . ?
N9 C45 H45 122.3 . . ?
N7 C44 N5 127.5(3) . . ?
N7 C44 C40 123.7(3) . . ?
N5 C44 C40 108.9(3) . . ?
C28 N13 C26 119.6(3) . . ?
C22 C16 C17 120.4(3) . . ?
C22 C16 C15 121.2(3) . . ?
C17 C16 C15 118.4(3) . . ?
C41 N8 H8A 120.0 . . ?
C41 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 C23 116.9(3) . . ?
C22 C21 C23 122.3(3) . . ?
C16 C22 C21 118.8(3) . . ?
C16 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C44 C40 N6 108.5(3) . . ?
C44 C40 C41 119.0(3) . . ?
N6 C40 C41 132.3(3) . . ?
C29 C25 N2 107.8(3) . . ?
C29 C25 C26 118.9(3) . . ?
N2 C25 C26 133.2(3) . . ?
C18 N16 H16A 120.0 . . ?
C18 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
N12 C47 N15 117.1(3) . . ?
N12 C47 C46 126.0(3) . . ?
N15 C47 C46 116.9(3) . . ?
O4 C23 O3 123.0(3) . . ?
O4 C23 C21 120.8(3) . . ?
O3 C23 C21 116.1(3) . . ?
C21 C20 C18 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C18 C20 H20 119.7 . . ?
O1 C15 O2 120.9(3) . . ?
O1 C15 C16 120.4(3) . . ?
O2 C15 C16 118.6(3) . . ?
O1 C15 Zn1 70.46(19) . . ?
O2 C15 Zn1 50.65(15) . . ?
C16 C15 Zn1 167.9(2) . . ?
O8 C38 O7 124.4(3) . . ?
O8 C38 C36 121.8(3) . . ?
O7 C38 C36 113.7(3) . . ?
N2 C24 N1 115.9(3) . . ?
N2 C24 H24 122.0 . . ?
N1 C24 H24 122.0 . . ?
N14 C43 N7 128.7(3) . . ?
N14 C43 H43 115.6 . . ?
N7 C43 H43 115.6 . . ?
N8 C41 N14 117.3(3) . . ?
N8 C41 C40 125.3(3) . . ?
N14 C41 C40 117.4(3) . . ?
C36 C37 C31 120.2(3) . . ?
C36 C37 H37 119.9 . . ?
C31 C37 H37 119.9 . . ?
N15 C49 N11 128.4(3) . . ?
N15 C49 H49 115.8 . . ?
N11 C49 H49 115.8 . . ?
N6 C39 N5 115.4(3) . . ?
N6 C39 H39 122.3 . . ?
N5 C39 H39 122.3 . . ?
C26 N4 H4A 120.0 . . ?
C26 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
N13 C28 N3 128.4(3) . . ?
N13 C28 H28 115.8 . . ?
N3 C28 H28 115.8 . . ?
C32 C31 C37 119.6(4) . . ?
C32 C31 C30 119.4(3) . . ?
C37 C31 C30 121.0(3) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 C38 117.8(3) . . ?
C37 C36 C38 122.6(3) . . ?
O5 C30 O6 121.2(3) . . ?
O5 C30 C31 119.9(3) . . ?
O6 C30 C31 119.0(3) . . ?
O5 C30 Zn1 69.5(2) . . ?
O6 C30 Zn1 51.65(17) . . ?
C31 C30 Zn1 170.2(3) . . ?
N4 C26 N13 117.1(3) . . ?
N4 C26 C25 126.3(3) . . ?
N13 C26 C25 116.6(3) . . ?
C17 C18 C20 118.9(3) . . ?
C17 C18 N16 121.5(3) . . ?
C20 C18 N16 119.4(3) . . ?
C31 C32 C33A 120.9(6) . . ?
C31 C32 C33B 116.6(9) . . ?
C31 C32 H32 119.5 . . ?
C33A C32 H32 119.5 . . ?
C36 C35 C33B 118.1(9) . . ?
C36 C35 C33A 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C33A C35 H35 119.8 . . ?
N17A C33A C32 122.1(9) . . ?
N17A C33A C35 120.7(9) . . ?
C32 C33A C35 114.9(7) . . ?
C33A N17A H17A 120.0 . . ?
C33A N17A H17B 120.0 . . ?
H17A N17A H17B 120.0 . . ?
C33B N17B H17C 120.0 . . ?
C33B N17B H17D 120.0 . . ?
H17C N17B H17D 120.0 . . ?
C35 C33B N17B 121.2(15) . . ?
C35 C33B C32 111.7(13) . . ?
N17B C33B C32 119.6(15) . . ?
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 O2 2.019(2) . ?
Zn1 O6 2.027(2) . ?
Zn1 N6 2.044(3) 1_655 ?
Zn1 N10 2.058(3) 2_666 ?
Zn1 O5 2.416(3) . ?
Zn1 O1 2.452(3) . ?
Zn1 C30 2.552(4) . ?
Zn1 C15 2.571(3) . ?
Zn2 O7 1.927(2) . ?
Zn2 N9 1.980(3) . ?
Zn2 N5 1.997(3) . ?
Zn2 N3 2.026(3) 1_465 ?
Zn3 O3 1.958(2) . ?
Zn3 N1 1.979(3) . ?
Zn3 N7 2.029(3) 1_645 ?
Zn3 N11 2.033(3) 1_645 ?
Zn4 N2 2.088(3) . ?
Zn4 N2 2.088(3) 2_857 ?
Zn4 O10 2.151(3) . ?
Zn4 O10 2.151(3) 2_857 ?
Zn4 O9 2.165(3) 2_857 ?
Zn4 O9 2.165(3) . ?
O2 C15 1.276(4) . ?
O6 C30 1.261(4) . ?
O3 C23 1.275(4) . ?
O4 C23 1.215(4) . ?
N5 C39 1.348(4) . ?
N5 C44 1.367(4) . ?
O7 C38 1.260(4) . ?
O1 C15 1.236(4) . ?
N9 C45 1.355(4) . ?
N9 C50 1.357(4) . ?
N3 C28 1.339(4) . ?
N3 C29 1.362(4) . ?
N3 Zn2 2.026(3) 1_645 ?
N10 C45 1.317(4) . ?
N10 C46 1.384(4) . ?
N10 Zn1 2.058(3) 2_666 ?
N6 C39 1.333(4) . ?
N6 C40 1.391(4) . ?
N6 Zn1 2.045(3) 1_455 ?
N11 C49 1.338(4) . ?
N11 C50 1.365(4) . ?
N11 Zn3 2.033(3) 1_465 ?
N1 C24 1.348(4) . ?
N1 C29 1.357(4) . ?
O5 C30 1.244(4) . ?
O8 C38 1.220(5) . ?
N7 C43 1.337(4) . ?
N7 C44 1.361(4) . ?
N7 Zn3 2.029(3) 1_465 ?
N2 C24 1.323(4) . ?
N2 C25 1.391(4) . ?
N12 C47 1.323(4) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
C50 C46 1.377(4) . ?
N15 C49 1.316(5) . ?
N15 C47 1.359(4) . ?
C46 C47 1.401(4) . ?
O9 H9A 0.9600 . ?
O9 H9B 0.9600 . ?
N14 C43 1.320(5) . ?
N14 C41 1.359(4) . ?
O10 H10A 0.9600 . ?
O10 H10B 0.9600 . ?
C29 C25 1.386(5) . ?
C45 H45 0.9300 . ?
C44 C40 1.382(5) . ?
N13 C28 1.315(5) . ?
N13 C26 1.361(4) . ?
C16 C22 1.388(4) . ?
C16 C17 1.390(5) . ?
C16 C15 1.498(5) . ?
N8 C41 1.334(5) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
C21 C20 1.378(5) . ?
C21 C22 1.391(5) . ?
C21 C23 1.512(4) . ?
C22 H22 0.9300 . ?
C40 C41 1.393(4) . ?
C25 C26 1.403(5) . ?
N16 C18 1.407(5) . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
C20 C18 1.396(4) . ?
C20 H20 0.9300 . ?
C38 C36 1.507(5) . ?
C24 H24 0.9300 . ?
C43 H43 0.9300 . ?
C37 C36 1.384(5) . ?
C37 C31 1.389(5) . ?
C37 H37 0.9300 . ?
C49 H49 0.9300 . ?
C39 H39 0.9300 . ?
N4 C26 1.311(5) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9300 . ?
C28 H28 0.9300 . ?
C31 C32 1.374(6) . ?
C31 C30 1.493(5) . ?
C36 C35 1.381(6) . ?
C32 C33A 1.415(12) . ?
C32 C33B 1.47(2) . ?
C32 H32 0.9300 . ?
C35 C33B 1.415(19) . ?
C35 C33A 1.423(12) . ?
C35 H35 0.9300 . ?
C33A N17A 1.391(12) . ?
N17A H17A 0.8600 . ?
N17A H17B 0.8600 . ?
N17B C33B 1.43(2) . ?
N17B H17C 0.8600 . ?
N17B H17D 0.8600 . ?
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
N12 H12A N15 0.86 2.24 3.049(4) 157.3 2_576
N12 H12B O2 0.86 1.99 2.842(3) 172.3 2_666
O9 H9A N16 0.96 2.33 3.022(5) 128.2 1_655
O10 H10A N4 0.96 2.58 3.100(5) 114.4 .
N8 H8A N13 0.86 2.27 3.015(4) 145.3 1_365
N8 H8B O6 0.86 2.21 2.987(4) 150.4 1_455
N16 H16B O4 0.86 2.17 2.974(4) 155.2 2_757
C20 H20 O4 0.93 2.42 3.208(4) 142.1 2_757
C24 H24 O4 0.93 2.55 3.159(4) 123.5 .
C43 H43 O4 0.93 2.54 3.285(5) 136.9 1_465
C49 H49 O3 0.93 2.20 2.858(4) 127.0 1_465
C39 H39 O8 0.93 2.37 3.153(4) 142.2 .
N4 H4A N14 0.86 2.31 3.078(4) 148.3 1_745
N4 H4B O9 0.86 2.28 3.059(5) 151.3 .
N4 H4B O10 0.86 2.58 3.100(5) 120.0 .
C28 H28 O7 0.93 2.29 2.931(4) 125.6 1_645
N17A H17B N15 0.86 2.63 3.245(9) 129.4 1_545
N17A H17B N15 0.86 2.64 3.380(9) 144.9 2_566
N17B H17C N15 0.86 2.47 3.287(13) 159.3 2_566
