#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:01:10 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301838 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322801.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_4322801
loop_
_publ_author_name
'Karl Weis'
'Michael Rombach'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Attachment of Sugar Phosphates and Nucleotide Derivatives to
 Pyrazolylborate-Zinc Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2470
_journal_page_last               2475
_journal_paper_doi               10.1021/ic971403b
_journal_volume                  37
_journal_year                    1998
_chemical_compound_source        Acetonitrile
_chemical_formula_sum            'C54 H65 B N7 O10 P Zn'
_chemical_formula_weight         1079.28
_chemical_melting_point          176
_chemical_name_systematic
; 
Hydrotris(3-cumyl-5-methyl-pyrazole-1-yl)borato-zinc-phosphoricacid
-((p-nitrophenyl)-2,3-isopropylidene-1-methyl-ribosyl))ester
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2ybc'
_space_group_name_H-M_alt        'P 1 21 1 (a,b,c-1/4)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.02(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.179(6)
_cell_length_b                   16.206(5)
_cell_length_c                   21.192(14)
_cell_measurement_temperature    200(2)
_cell_volume                     5454(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Nonius-Turbo-CAD4
_diffrn_measurement_method       Omega-2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11807
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.56
_diffrn_standards_interval_count 'ICR every 3600 s, OCR every 200 refl.'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      1.28
_exptl_crystal_description       isometric
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_hydrogen_treatment    Riding-Model
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1333
_refine_ls_number_reflns         11387
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.818
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         1.410
_refine_ls_shift/esd_mean        0.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0594P)²+18.3857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3305
_refine_ls_wR_factor_obs         0.1329
_reflns_number_observed          5703
_reflns_number_total             11495
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971403b_2.cif
_cod_data_source_block           w13
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-10

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(168 times).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (264 times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+18.3857P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0594P)^2^+18.3857P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5454.0(45)
_cod_original_sg_symbol_H-M      'P 1 21 1'
_cod_database_code               4322801
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.47585(14) 0.22470(11) 0.11021(11) 0.0272(6) Uani 1 d . .
N1 N 0.5271(9) 0.1128(11) 0.1360(8) 0.025(4) Uani 1 d . .
N2 N 0.4810(10) 0.2599(11) 0.2035(8) 0.032(5) Uani 1 d . .
N3 N 0.5863(10) 0.2819(12) 0.0995(9) 0.035(5) Uani 1 d . .
O1 O 0.3763(9) 0.2424(10) 0.0499(6) 0.040(4) Uani 1 d . .
N4 N 0.6051(10) 0.1235(11) 0.1768(8) 0.031(5) Uani 1 d . .
C1 C 0.6433(12) 0.0508(14) 0.1853(11) 0.036(6) Uani 1 d . .
C2 C 0.5927(12) -0.0069(13) 0.1485(9) 0.031(5) Uani 1 d . .
H2 H 0.6044(12) -0.0624(13) 0.1436(9) 0.038 Uiso 1 calc R .
C3 C 0.5202(11) 0.0360(14) 0.1203(11) 0.028(5) Uani 1 d . .
C4 C 0.7263(12) 0.0380(14) 0.2294(10) 0.040(6) Uani 1 d . .
H4A H 0.7422(12) -0.0189(14) 0.2285(10) 0.060 Uiso 1 calc R .
H4B H 0.7216(12) 0.0531(14) 0.2724(10) 0.060 Uiso 1 calc R .
H4C H 0.7682(12) 0.0718(14) 0.2156(10) 0.060 Uiso 1 calc R .
C5 C 0.4389(12) 0.0009(12) 0.0840(9) 0.026(5) Uani 1 d . .
C6 C 0.4415(14) -0.0622(13) 0.0394(11) 0.034(6) Uani 1 d . .
H6 H 0.4927(14) -0.0800(13) 0.0306(11) 0.041 Uiso 1 calc R .
C7 C 0.3680(13) -0.0971(13) 0.0091(11) 0.036(6) Uani 1 d . .
H7 H 0.3701(13) -0.1392(13) -0.0204(11) 0.044 Uiso 1 calc R .
C8 C 0.2891(12) -0.0721(13) 0.0206(10) 0.031(5) Uani 1 d . .
C9 C 0.2901(13) -0.0102(14) 0.0643(10) 0.041(6) Uani 1 d . .
H9 H 0.2389(13) 0.0081(14) 0.0729(10) 0.049 Uiso 1 calc R .
C10 C 0.3647(12) 0.0275(15) 0.0971(10) 0.037(6) Uani 1 d . .
H10 H 0.3629(12) 0.0693(15) 0.1268(10) 0.044 Uiso 1 calc R .
C11 C 0.2080(12) -0.1123(14) -0.0146(10) 0.042(6) Uani 1 d . .
H11 H 0.1624(12) -0.0756(14) -0.0076(10) 0.051 Uiso 1 calc R .
C12 C 0.1900(13) -0.1951(13) 0.0143(10) 0.054(6) Uani 1 d . .
H12A H 0.1927(13) -0.1888(13) 0.0597(10) 0.081 Uiso 1 calc R .
H12B H 0.2311(13) -0.2348(13) 0.0069(10) 0.081 Uiso 1 calc R .
H12C H 0.1348(13) -0.2137(13) -0.0056(10) 0.081 Uiso 1 calc R .
C13 C 0.2027(13) -0.1149(17) -0.0839(10) 0.056(7) Uani 1 d . .
H13A H 0.2477(13) -0.1480(17) -0.0937(10) 0.084 Uiso 1 calc R .
H13B H 0.2070(13) -0.0599(17) -0.0998(10) 0.084 Uiso 1 calc R .
H13C H 0.1497(13) -0.1384(17) -0.1039(10) 0.084 Uiso 1 calc R .
N5 N 0.5625(10) 0.2482(11) 0.2379(8) 0.034(5) Uani 1 d . .
C14 C 0.5622(14) 0.2610(14) 0.3008(11) 0.039(6) Uani 1 d . .
C15 C 0.4849(13) 0.2883(15) 0.3066(11) 0.040(6) Uani 1 d . .
H15 H 0.4685(13) 0.3068(15) 0.3439(11) 0.047 Uiso 1 calc R .
C16 C 0.4341(14) 0.2831(14) 0.2445(11) 0.038(6) Uani 1 d . .
C17 C 0.6391(13) 0.2536(19) 0.3515(10) 0.064(9) Uani 1 d . .
H17A H 0.6257(13) 0.2670(19) 0.3925(10) 0.096 Uiso 1 calc R .
H17B H 0.6814(13) 0.2909(19) 0.3424(10) 0.096 Uiso 1 calc R .
H17C H 0.6600(13) 0.1981(19) 0.3525(10) 0.096 Uiso 1 calc R .
C18 C 0.3431(12) 0.2952(13) 0.2283(10) 0.031(5) Uani 1 d . .
C19 C 0.2924(14) 0.2788(16) 0.2719(11) 0.048(7) Uani 1 d . .
H19 H 0.3183(14) 0.2634(16) 0.3132(11) 0.058 Uiso 1 calc R .
C20 C 0.2084(14) 0.2835(16) 0.2588(10) 0.053(7) Uani 1 d . .
H20 H 0.1778(14) 0.2703(16) 0.2904(10) 0.063 Uiso 1 calc R .
C21 C 0.1669(12) 0.3078(13) 0.1988(10) 0.037(5) Uani 1 d . .
C22 C 0.2168(13) 0.3308(16) 0.1527(11) 0.060(8) Uani 1 d . .
H22 H 0.1902(13) 0.3482(16) 0.1121(11) 0.072 Uiso 1 calc R .
C23 C 0.3062(13) 0.3275(16) 0.1677(10) 0.048(7) Uani 1 d . .
H23 H 0.3389(13) 0.3458(16) 0.1389(10) 0.058 Uiso 1 calc R .
C24 C 0.0717(12) 0.3137(21) 0.1791(13) 0.082(11) Uani 1 d . .
H24 H 0.0494(12) 0.3012(21) 0.2178(13) 0.098 Uiso 1 calc R .
C25 C 0.0423(16) 0.3987(27) 0.1597(19) 0.216(28) Uani 1 d . .
H25A H -0.0174(16) 0.3981(27) 0.1439(19) 0.324 Uiso 1 calc R .
H25B H 0.0704(16) 0.4181(27) 0.1265(19) 0.324 Uiso 1 calc R .
H25C H 0.0551(16) 0.4348(27) 0.1962(19) 0.324 Uiso 1 calc R .
C26 C 0.0396(16) 0.2405(17) 0.1294(15) 0.086(8) Uani 1 d . .
H26A H -0.0199(16) 0.2330(17) 0.1263(15) 0.130 Uiso 1 calc R .
H26B H 0.0684(16) 0.1904(17) 0.1443(15) 0.130 Uiso 1 calc R .
H26C H 0.0510(16) 0.2544(17) 0.0879(15) 0.130 Uiso 1 calc R .
N6 N 0.6469(10) 0.2693(11) 0.1530(9) 0.030(5) Uani 1 d . .
C27 C 0.7158(14) 0.3155(15) 0.1482(12) 0.041(6) Uani 1 d . .
C28 C 0.6975(13) 0.3601(14) 0.0919(11) 0.043(6) Uani 1 d . .
H28 H 0.7324(13) 0.3971(14) 0.0759(11) 0.051 Uiso 1 calc R .
C29 C 0.6161(14) 0.3382(14) 0.0642(11) 0.041(6) Uani 1 d . .
C30 C 0.7949(13) 0.3158(18) 0.2010(13) 0.070(9) Uani 1 d . .
H30A H 0.8265(13) 0.3653(18) 0.1977(13) 0.105 Uiso 1 calc R .
H30B H 0.8290(13) 0.2686(18) 0.1959(13) 0.105 Uiso 1 calc R .
H30C H 0.7790(13) 0.3137(18) 0.2423(13) 0.105 Uiso 1 calc R .
C31 C 0.5715(13) 0.3740(13) 0.0031(11) 0.038(6) Uani 1 d . .
C32 C 0.5060(14) 0.3319(16) -0.0377(12) 0.044(6) Uani 1 d . .
H32 H 0.4913(14) 0.2786(16) -0.0279(12) 0.053 Uiso 1 calc R .
C33 C 0.4640(14) 0.3710(16) -0.0925(11) 0.052(7) Uani 1 d . .
H33 H 0.4186(14) 0.3440(16) -0.1176(11) 0.063 Uiso 1 calc R .
C34 C 0.4858(15) 0.4476(17) -0.1119(12) 0.056(8) Uani 1 d . .
C35 C 0.5547(14) 0.4877(13) -0.0732(11) 0.049(7) Uani 1 d . .
H35 H 0.5741(14) 0.5381(13) -0.0854(11) 0.059 Uiso 1 calc R .
C36 C 0.5911(15) 0.4513(15) -0.0187(12) 0.053(7) Uani 1 d . .
H36 H 0.6340(15) 0.4805(15) 0.0075(12) 0.064 Uiso 1 calc R .
C37 C 0.4390(13) 0.4979(11) -0.1682(10) 0.043(6) Uani 1 d . .
H37 H 0.4370(13) 0.5559(11) -0.1557(10) 0.052 Uiso 1 calc R .
C38 C 0.3513(18) 0.4671(18) -0.1938(11) 0.087(10) Uani 1 d . .
H38A H 0.3175(18) 0.4735(18) -0.1615(11) 0.130 Uiso 1 calc R .
H38B H 0.3534(18) 0.4098(18) -0.2050(11) 0.130 Uiso 1 calc R .
H38C H 0.3269(18) 0.4983(18) -0.2312(11) 0.130 Uiso 1 calc R .
C39 C 0.4910(19) 0.4892(22) -0.2198(11) 0.118(14) Uani 1 d . .
H39A H 0.5484(19) 0.5033(22) -0.2025(11) 0.178 Uiso 1 calc R .
H39B H 0.4694(19) 0.5255(22) -0.2549(11) 0.178 Uiso 1 calc R .
H39C H 0.4882(19) 0.4332(22) -0.2349(11) 0.178 Uiso 1 calc R .
B1 B 0.6320(15) 0.2115(15) 0.2059(14) 0.038(7) Uani 1 d . .
H1 H 0.6841(15) 0.2063(15) 0.2381(14) 0.046 Uiso 1 calc R .
P1 P 0.3296(3) 0.2136(4) -0.0139(3) 0.035(2) Uani 1 d . .
O4 O 0.3719(9) 0.1643(10) -0.0575(7) 0.049(4) Uani 1 d . .
O2 O 0.2502(9) 0.1683(10) 0.0073(7) 0.039(4) Uani 1 d . .
C40 C 0.1826(14) 0.1334(14) -0.0332(13) 0.045(7) Uani 1 d . .
C41 C 0.1820(12) 0.1195(14) -0.0979(9) 0.039(5) Uani 1 d . .
H41 H 0.2308(12) 0.1278(14) -0.1143(9) 0.047 Uiso 1 calc R .
C42 C 0.1051(14) 0.0919(15) -0.1403(12) 0.051(6) Uani 1 d . .
H42 H 0.1021(14) 0.0846(15) -0.1842(12) 0.062 Uiso 1 calc R .
C43 C 0.0362(14) 0.0771(15) -0.1111(11) 0.048(6) Uani 1 d . .
C44 C 0.0368(17) 0.0909(19) -0.0456(16) 0.076(9) Uani 1 d . .
H44 H -0.0117(17) 0.0830(19) -0.0289(16) 0.092 Uiso 1 calc R .
C45 C 0.1122(16) 0.1168(15) -0.0058(14) 0.054(7) Uani 1 d . .
H45 H 0.1151(16) 0.1229(15) 0.0382(14) 0.065 Uiso 1 calc R .
N7 N -0.0395(14) 0.0453(18) -0.1531(12) 0.083(8) Uani 1 d . .
O5 O -0.0432(11) 0.0506(14) -0.2117(10) 0.099(7) Uani 1 d . .
O6 O -0.0946(11) 0.0192(16) -0.1261(11) 0.129(8) Uani 1 d . .
O3 O 0.2882(8) 0.2899(10) -0.0534(7) 0.034(4) Uani 1 d . .
C46 C 0.2487(12) 0.3545(13) -0.0232(11) 0.041(5) Uani 1 d . .
H46A H 0.2647(12) 0.4078(13) -0.0377(11) 0.049 Uiso 1 calc R .
H46B H 0.2671(12) 0.3517(13) 0.0231(11) 0.049 Uiso 1 calc R .
C47 C 0.1545(9) 0.3445(8) -0.0403(7) 0.039(3) Uani 1 d . .
H47 H 0.1401(9) 0.2876(8) -0.0312(7) 0.047 Uiso 1 calc R .
C48 C 0.1215(13) 0.3623(13) -0.1105(12) 0.059(7) Uani 1 d . .
H48 H 0.1662(13) 0.3670(13) -0.1356(12) 0.071 Uiso 1 calc R .
C49 C 0.0702(8) 0.4433(9) -0.1099(8) 0.047(4) Uani 1 d . .
H49 H 0.0820(8) 0.4850(9) -0.1404(8) 0.056 Uiso 1 calc R .
C50 C 0.0914(12) 0.4701(15) -0.0410(11) 0.044(6) Uani 1 d . .
H50 H 0.0416(12) 0.4957(15) -0.0293(11) 0.053 Uiso 1 calc R .
O7 O 0.1127(6) 0.3999(6) -0.0032(5) 0.046(3) Uani 1 d . .
O8 O 0.0567(9) 0.3040(10) -0.1375(8) 0.075(5) Uani 1 d . .
O9 O -0.0166(9) 0.4159(10) -0.1214(8) 0.054(5) Uani 1 d . .
C51 C -0.0199(16) 0.3438(17) -0.1618(14) 0.058(8) Uani 1 d . .
C52 C -0.0917(16) 0.2921(17) -0.1444(13) 0.083(8) Uani 1 d . .
H52A H -0.0983(16) 0.2425(17) -0.1696(13) 0.124 Uiso 1 calc R .
H52B H -0.1430(16) 0.3234(17) -0.1532(13) 0.124 Uiso 1 calc R .
H52C H -0.0786(16) 0.2782(17) -0.0996(13) 0.124 Uiso 1 calc R .
C53 C -0.0291(17) 0.3653(21) -0.2305(13) 0.080(9) Uani 1 d . .
H53A H -0.0825(17) 0.3915(21) -0.2450(13) 0.120 Uiso 1 calc R .
H53B H -0.0259(17) 0.3160(21) -0.2551(13) 0.120 Uiso 1 calc R .
H53C H 0.0153(17) 0.4023(21) -0.2362(13) 0.120 Uiso 1 calc R .
O10 O 0.1575(6) 0.5295(6) -0.0340(5) 0.047(2) Uani 1 d . .
C54 C 0.1784(16) 0.5607(14) 0.0320(11) 0.076(7) Uani 1 d . .
H54A H 0.2047(16) 0.6138(14) 0.0321(11) 0.114 Uiso 1 calc R .
H54B H 0.2164(16) 0.5231(14) 0.0579(11) 0.114 Uiso 1 calc R .
H54C H 0.1279(16) 0.5656(14) 0.0492(11) 0.114 Uiso 1 calc R .
Zn2 Zn 1.47839(14) 0.27453(11) 0.61046(11) 0.0269(6) Uani 1 d . .
N8 N 1.5300(10) 0.3846(11) 0.6356(9) 0.033(4) Uani 1 d . .
N9 N 1.4837(10) 0.2406(10) 0.7031(8) 0.029(4) Uani 1 d . .
N10 N 1.5876(9) 0.2158(11) 0.5991(7) 0.025(4) Uani 1 d . .
O11 O 1.3816(8) 0.2527(8) 0.5481(7) 0.034(4) Uani 1 d . .
N11 N 1.6049(9) 0.3746(11) 0.6768(8) 0.029(4) Uani 1 d . .
C55 C 1.6458(13) 0.4505(13) 0.6861(9) 0.029(5) Uani 1 d . .
C56 C 1.5969(11) 0.5088(13) 0.6495(10) 0.030(6) Uani 1 d . .
H56 H 1.6103(11) 0.5640(13) 0.6450(10) 0.036 Uiso 1 calc R .
C57 C 1.5227(13) 0.4686(13) 0.6202(9) 0.028(5) Uani 1 d . .
C58 C 1.7269(13) 0.4642(17) 0.7319(11) 0.050(7) Uani 1 d . .
H58A H 1.7698(13) 0.4298(17) 0.7201(11) 0.074 Uiso 1 calc R .
H58B H 1.7200(13) 0.4507(17) 0.7746(11) 0.074 Uiso 1 calc R .
H58C H 1.7431(13) 0.5211(17) 0.7303(11) 0.074 Uiso 1 calc R .
C59 C 1.4451(13) 0.5021(13) 0.5840(10) 0.029(5) Uani 1 d . .
C60 C 1.4444(12) 0.5673(12) 0.5417(9) 0.026(5) Uani 1 d . .
H60 H 1.4953(12) 0.5899(12) 0.5360(9) 0.031 Uiso 1 calc R .
C61 C 1.3686(12) 0.6003(14) 0.5073(10) 0.034(6) Uani 1 d . .
H61 H 1.3698(12) 0.6401(14) 0.4758(10) 0.041 Uiso 1 calc R .
C62 C 1.2935(11) 0.5740(13) 0.5200(9) 0.030(5) Uani 1 d . .
C63 C 1.2920(11) 0.5126(12) 0.5663(10) 0.032(6) Uani 1 d . .
H63 H 1.2413(11) 0.4954(12) 0.5764(10) 0.038 Uiso 1 calc R .
C64 C 1.3669(12) 0.4784(14) 0.5965(10) 0.032(5) Uani 1 d . .
H64 H 1.3653(12) 0.4372(14) 0.6268(10) 0.039 Uiso 1 calc R .
C65 C 1.2088(13) 0.6094(14) 0.4860(11) 0.047(7) Uani 1 d . .
H65 H 1.1644(13) 0.5700(14) 0.4908(11) 0.057 Uiso 1 calc R .
C66 C 1.1915(17) 0.6890(19) 0.5169(14) 0.110(13) Uani 1 d . .
H66A H 1.1938(17) 0.6802(19) 0.5620(14) 0.165 Uiso 1 calc R .
H66B H 1.1366(17) 0.7087(19) 0.4974(14) 0.165 Uiso 1 calc R .
H66C H 1.2331(17) 0.7291(19) 0.5111(14) 0.165 Uiso 1 calc R .
C67 C 1.2062(15) 0.6227(18) 0.4142(11) 0.062(8) Uani 1 d . .
H67A H 1.2182(15) 0.5716(18) 0.3948(11) 0.092 Uiso 1 calc R .
H67B H 1.2475(15) 0.6632(18) 0.4085(11) 0.092 Uiso 1 calc R .
H67C H 1.1512(15) 0.6417(18) 0.3941(11) 0.092 Uiso 1 calc R .
N12 N 1.5626(10) 0.2554(10) 0.7377(8) 0.027(4) Uani 1 d . .
C68 C 1.5647(11) 0.2347(15) 0.7995(10) 0.037(5) Uani 1 d . .
C69 C 1.4852(13) 0.2131(14) 0.8069(10) 0.039(6) Uani 1 d . .
H69 H 1.4681(13) 0.1997(14) 0.8451(10) 0.047 Uiso 1 calc R .
C70 C 1.4358(12) 0.2152(13) 0.7466(10) 0.029(5) Uani 1 d . .
C71 C 1.6413(13) 0.2433(16) 0.8513(10) 0.055(7) Uani 1 d . .
H71A H 1.6278(13) 0.2278(16) 0.8919(10) 0.082 Uiso 1 calc R .
H71B H 1.6603(13) 0.2995(16) 0.8534(10) 0.082 Uiso 1 calc R .
H71C H 1.6851(13) 0.2080(16) 0.8420(10) 0.082 Uiso 1 calc R .
C72 C 1.3443(12) 0.2023(14) 0.7281(10) 0.032(5) Uani 1 d . .
C73 C 1.2959(12) 0.2225(15) 0.7740(10) 0.036(6) Uani 1 d . .
H73 H 1.3216(12) 0.2395(15) 0.8150(10) 0.043 Uiso 1 calc R .
C74 C 1.2069(13) 0.2168(15) 0.7569(10) 0.049(7) Uani 1 d . .
H74 H 1.1740(13) 0.2302(15) 0.7869(10) 0.059 Uiso 1 calc R .
C75 C 1.1684(14) 0.1913(18) 0.6958(13) 0.059(8) Uani 1 d . .
C76 C 1.2178(12) 0.1701(14) 0.6528(10) 0.042(6) Uani 1 d . .
H76 H 1.1932(12) 0.1494(14) 0.6127(10) 0.051 Uiso 1 calc R .
C77 C 1.3016(12) 0.1792(15) 0.6682(10) 0.041(6) Uani 1 d . .
H77 H 1.3329(12) 0.1692(15) 0.6364(10) 0.050 Uiso 1 calc R .
C78 C 1.0745(14) 0.1944(14) 0.6807(12) 0.056(7) Uani 1 d . .
H78 H 1.0534(14) 0.2123(14) 0.7188(12) 0.067 Uiso 1 calc R .
C79 C 1.0394(12) 0.1137(12) 0.6602(11) 0.059(6) Uani 1 d . .
H79A H 1.0425(12) 0.0785(12) 0.6970(11) 0.089 Uiso 1 calc R .
H79B H 1.0710(12) 0.0895(12) 0.6308(11) 0.089 Uiso 1 calc R .
H79C H 0.9817(12) 0.1199(12) 0.6392(11) 0.089 Uiso 1 calc R .
C80 C 1.0373(18) 0.2437(29) 0.6268(15) 0.176(23) Uani 1 d . .
H80A H 1.0574(18) 0.2993(29) 0.6332(15) 0.264 Uiso 1 calc R .
H80B H 0.9771(18) 0.2431(29) 0.6227(15) 0.264 Uiso 1 calc R .
H80C H 1.0521(18) 0.2217(29) 0.5885(15) 0.264 Uiso 1 calc R .
N13 N 1.6493(9) 0.2318(11) 0.6527(8) 0.032(4) Uani 1 d . .
C81 C 1.7178(12) 0.1834(15) 0.6509(12) 0.043(7) Uani 1 d . .
C82 C 1.7018(12) 0.1370(14) 0.5964(11) 0.041(6) Uani 1 d . .
H82 H 1.7376(12) 0.0978(14) 0.5840(11) 0.050 Uiso 1 calc R .
C83 C 1.6207(13) 0.1590(14) 0.5621(11) 0.032(5) Uani 1 d . .
C84 C 1.7933(13) 0.1850(16) 0.7012(11) 0.055(7) Uani 1 d . .
H84A H 1.7785(13) 0.1716(16) 0.7418(11) 0.083 Uiso 1 calc R .
H84B H 1.8178(13) 0.2392(16) 0.7035(11) 0.083 Uiso 1 calc R .
H84C H 1.8332(13) 0.1455(16) 0.6915(11) 0.083 Uiso 1 calc R .
C85 C 1.5744(12) 0.1244(14) 0.5040(11) 0.035(6) Uani 1 d . .
C86 C 1.5102(14) 0.1633(14) 0.4622(11) 0.038(6) Uani 1 d . .
H86 H 1.4954(14) 0.2168(14) 0.4716(11) 0.046 Uiso 1 calc R .
C87 C 1.4672(14) 0.1259(13) 0.4072(11) 0.042(6) Uani 1 d . .
H87 H 1.4237(14) 0.1540(13) 0.3808(11) 0.051 Uiso 1 calc R .
C88 C 1.4886(14) 0.0455(14) 0.3907(11) 0.041(6) Uani 1 d . .
C89 C 1.5519(16) 0.0068(16) 0.4331(12) 0.060(7) Uani 1 d . .
H89 H 1.5652(16) -0.0476(16) 0.4252(12) 0.072 Uiso 1 calc R .
C90 C 1.5960(14) 0.0462(14) 0.4866(13) 0.048(7) Uani 1 d . .
H90 H 1.6416(14) 0.0196(14) 0.5118(13) 0.057 Uiso 1 calc R .
C91 C 1.4456(17) 0.0075(21) 0.3266(12) 0.093(11) Uani 1 d . .
H91 H 1.4398(17) -0.0507(21) 0.3375(12) 0.112 Uiso 1 calc R .
C92 C 1.3564(15) 0.0345(18) 0.3042(12) 0.073(9) Uani 1 d . .
H92A H 1.3265(15) 0.0304(18) 0.3391(12) 0.110 Uiso 1 calc R .
H92B H 1.3299(15) -0.0003(18) 0.2695(12) 0.110 Uiso 1 calc R .
H92C H 1.3555(15) 0.0906(18) 0.2896(12) 0.110 Uiso 1 calc R .
C93 C 1.4955(16) 0.0039(16) 0.2773(11) 0.071(8) Uani 1 d . .
H93A H 1.5510(16) -0.0156(16) 0.2955(11) 0.106 Uiso 1 calc R .
H93B H 1.4993(16) 0.0580(16) 0.2596(11) 0.106 Uiso 1 calc R .
H93C H 1.4696(16) -0.0331(16) 0.2440(11) 0.106 Uiso 1 calc R .
B2 B 1.6335(13) 0.2914(15) 0.7063(10) 0.030(6) Uani 1 d . .
H2A H 1.6851(13) 0.2980(15) 0.7387(10) 0.036 Uiso 1 calc R .
P2 P 1.3339(3) 0.2898(4) 0.4871(3) 0.0323(15) Uani 1 d . .
O14 O 1.3748(8) 0.3462(9) 0.4504(7) 0.037(3) Uani 1 d . .
O12 O 1.2519(8) 0.3296(10) 0.5111(7) 0.039(4) Uani 1 d . .
C94 C 1.1835(14) 0.3618(14) 0.4694(11) 0.035(6) Uani 1 d . .
C95 C 1.1836(13) 0.3846(16) 0.4083(13) 0.068(9) Uani 1 d . .
H95 H 1.2321(13) 0.3809(16) 0.3909(13) 0.081 Uiso 1 calc R .
C96 C 1.1103(14) 0.4132(18) 0.3730(13) 0.074(9) Uani 1 d . .
H96 H 1.1072(14) 0.4256(18) 0.3297(13) 0.089 Uiso 1 calc R .
C97 C 1.0421(14) 0.4239(18) 0.3996(16) 0.081(10) Uani 1 d . .
C98 C 1.0443(13) 0.4109(16) 0.4607(14) 0.059(7) Uani 1 d . .
H98 H 0.9992(13) 0.4257(16) 0.4797(14) 0.071 Uiso 1 calc R .
C99 C 1.1150(13) 0.3750(15) 0.4962(12) 0.046(6) Uani 1 d . .
H99 H 1.1159(13) 0.3596(15) 0.5386(12) 0.055 Uiso 1 calc R .
N14 N 0.9609(16) 0.4522(24) 0.3618(16) 0.122(13) Uani 1 d . .
O15 O 0.9553(12) 0.4485(20) 0.2999(13) 0.131(11) Uani 1 d . .
O16 O 0.9028(15) 0.4621(28) 0.3832(14) 0.243(21) Uani 1 d . .
O13 O 1.2947(8) 0.2175(9) 0.4408(7) 0.035(3) Uani 1 d . .
C100 C 1.2629(12) 0.1453(14) 0.4681(11) 0.045(6) Uani 1 d . .
H10A H 1.2396(12) 0.1596(14) 0.5056(11) 0.054 Uiso 1 calc R .
H10B H 1.3069(12) 0.1045(14) 0.4802(11) 0.054 Uiso 1 calc R .
C101 C 1.1938(9) 0.1132(8) 0.4132(7) 0.040(3) Uani 1 d . .
H101 H 1.2140(9) 0.1159(8) 0.3725(7) 0.048 Uiso 1 calc R .
C102 C 1.1129(11) 0.1623(13) 0.4074(10) 0.043(5) Uani 1 d . .
H102 H 1.1241(11) 0.2139(13) 0.4316(10) 0.051 Uiso 1 calc R .
C103 C 1.0532(8) 0.1084(9) 0.4376(7) 0.042(4) Uani 1 d . .
H103 H 1.0303(8) 0.1362(9) 0.4716(7) 0.051 Uiso 1 calc R .
C104 C 1.1037(12) 0.0280(16) 0.4605(9) 0.042(6) Uani 1 d . .
H104 H 1.0689(12) -0.0218(16) 0.4522(9) 0.050 Uiso 1 calc R .
O17 O 1.1711(6) 0.0292(5) 0.4250(5) 0.042(2) Uani 1 d . .
O18 O 1.0742(8) 0.1794(10) 0.3449(7) 0.062(5) Uani 1 d . .
O19 O 0.9894(9) 0.0862(11) 0.3814(8) 0.050(5) Uani 1 d . .
C105 C 0.9884(14) 0.1520(16) 0.3390(13) 0.045(6) Uani 1 d . .
C106 C 0.9310(15) 0.2226(20) 0.3500(16) 0.089(9) Uani 1 d . .
H10C H 0.8745(15) 0.2110(20) 0.3282(16) 0.133 Uiso 1 calc R .
H10D H 0.9501(15) 0.2728(20) 0.3334(16) 0.133 Uiso 1 calc R .
H10E H 0.9321(15) 0.2285(20) 0.3952(16) 0.133 Uiso 1 calc R .
C107 C 0.9621(14) 0.1216(19) 0.2709(12) 0.065(7) Uani 1 d . .
H10F H 0.9686(14) 0.1653(19) 0.2416(12) 0.098 Uiso 1 calc R .
H10G H 0.9042(14) 0.1047(19) 0.2637(12) 0.098 Uiso 1 calc R .
H10H H 0.9967(14) 0.0757(19) 0.2640(12) 0.098 Uiso 1 calc R .
O20 O 1.1334(6) 0.0413(7) 0.5260(5) 0.049(3) Uani 1 d . .
C108 C 1.1788(11) -0.0304(14) 0.5534(11) 0.070(7) Uani 1 d . .
H10I H 1.1482(11) -0.0569(14) 0.5823(11) 0.106 Uiso 1 calc R .
H10J H 1.2333(11) -0.0141(14) 0.5765(11) 0.106 Uiso 1 calc R .
H10K H 1.1853(11) -0.0680(14) 0.5197(11) 0.106 Uiso 1 calc R .
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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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
O1 Zn1 N1 125.1(7) . . y
O1 Zn1 N2 119.1(6) . . y
N1 Zn1 N2 92.9(7) . . y
O1 Zn1 N3 120.3(7) . . y
N1 Zn1 N3 96.5(7) . . y
N2 Zn1 N3 96.0(7) . . y
C3 N1 N4 107.7(17) . . y
C3 N1 Zn1 141.8(15) . . y
N4 N1 Zn1 109.3(12) . . y
C16 N2 N5 107.5(17) . . y
C16 N2 Zn1 142.9(15) . . y
N5 N2 Zn1 109.2(12) . . y
C29 N3 N6 106.8(17) . . y
C29 N3 Zn1 141.9(16) . . y
N6 N3 Zn1 109.9(13) . . y
P1 O1 Zn1 142.1(10) . . y
C1 N4 N1 108.4(16) . . y
C1 N4 B1 131.4(18) . . y
N1 N4 B1 120.2(17) . . y
N4 C1 C2 108.3(18) . . y
N4 C1 C4 123.1(20) . . y
C2 C1 C4 128.6(20) . . y
C1 C2 C3 105.3(19) . . y
N1 C3 C2 110.3(19) . . y
N1 C3 C5 121.5(19) . . y
C2 C3 C5 127.8(20) . . y
C10 C5 C6 120.9(19) . . y
C10 C5 C3 120.0(19) . . y
C6 C5 C3 119.1(19) . . y
C7 C6 C5 119.1(20) . . y
C6 C7 C8 122.6(21) . . y
C9 C8 C7 116.0(20) . . y
C9 C8 C11 122.9(19) . . y
C7 C8 C11 121.1(20) . . y
C8 C9 C10 123.4(20) . . y
C5 C10 C9 118.1(21) . . y
C13 C11 C12 113.6(21) . . y
C13 C11 C8 112.6(19) . . y
C12 C11 C8 113.1(15) . . y
C14 N5 N2 108.4(16) . . y
C14 N5 B1 129.5(19) . . y
N2 N5 B1 121.3(17) . . y
N5 C14 C15 108.5(19) . . y
N5 C14 C17 122.8(20) . . y
C15 C14 C17 128.4(21) . . y
C14 C15 C16 106.2(20) . . y
N2 C16 C15 109.0(20) . . y
N2 C16 C18 124.6(20) . . y
C15 C16 C18 126.2(21) . . y
C19 C18 C23 118.8(20) . . y
C19 C18 C16 121.4(21) . . y
C23 C18 C16 119.7(20) . . y
C20 C19 C18 124.4(22) . . y
C19 C20 C21 120.3(19) . . y
C20 C21 C22 117.7(19) . . y
C20 C21 C24 124.2(20) . . y
C22 C21 C24 118.1(20) . . y
C23 C22 C21 121.4(21) . . y
C18 C23 C22 116.9(22) . . y
C25 C24 C21 112.8(24) . . y
C25 C24 C26 117.2(25) . . y
C21 C24 C26 108.5(21) . . y
C27 N6 N3 108.9(18) . . y
C27 N6 B1 130.0(18) . . y
N3 N6 B1 121.1(17) . . y
N6 C27 C28 108.0(19) . . y
N6 C27 C30 122.0(21) . . y
C28 C27 C30 129.9(21) . . y
C27 C28 C29 105.2(21) . . y
N3 C29 C28 110.9(21) . . y
N3 C29 C31 126.5(20) . . y
C28 C29 C31 122.6(22) . . y
C36 C31 C32 115.1(23) . . y
C36 C31 C29 122.7(22) . . y
C32 C31 C29 122.2(21) . . y
C33 C32 C31 119.0(23) . . y
C34 C33 C32 123.5(24) . . y
C33 C34 C35 117.5(22) . . y
C33 C34 C37 126.9(23) . . y
C35 C34 C37 115.4(21) . . y
C36 C35 C34 118.1(20) . . y
C35 C36 C31 126.5(24) . . y
C38 C37 C39 109.1(19) . . y
C38 C37 C34 113.5(20) . . y
C39 C37 C34 104.8(19) . . y
N6 B1 N5 108.6(19) . . y
N6 B1 N4 109.8(19) . . y
N5 B1 N4 110.5(17) . . y
O4 P1 O1 121.3(9) . . y
O4 P1 O3 107.0(9) . . y
O1 P1 O3 109.1(9) . . y
O4 P1 O2 114.4(9) . . y
O1 P1 O2 100.5(9) . . y
O3 P1 O2 103.0(8) . . y
C40 O2 P1 126.3(15) . . y
O2 C40 C41 122.5(21) . . y
O2 C40 C45 115.6(24) . . y
C41 C40 C45 121.7(23) . . y
C40 C41 C42 120.1(21) . . y
C43 C42 C41 116.2(22) . . y
C42 C43 C44 123.7(23) . . y
C42 C43 N7 116.0(23) . . y
C44 C43 N7 120.3(23) . . y
C43 C44 C45 118.8(25) . . y
C40 C45 C44 119.2(26) . . y
O6 N7 O5 126.5(26) . . y
O6 N7 C43 116.0(24) . . y
O5 N7 C43 117.4(23) . . y
C46 O3 P1 121.1(14) . . y
O3 C46 C47 109.3(15) . . y
O7 C47 C46 111.1(13) . . y
O7 C47 C48 107.6(12) . . y
C46 C47 C48 111.6(16) . . y
O8 C48 C47 111.0(18) . . y
O8 C48 C49 102.0(15) . . y
C47 C48 C49 104.0(17) . . y
O9 C49 C50 106.7(15) . . y
O9 C49 C48 104.0(14) . . y
C50 C49 C48 103.3(16) . . y
O7 C50 O10 113.1(15) . . y
O7 C50 C49 108.0(17) . . y
O10 C50 C49 109.0(16) . . y
C50 O7 C47 106.4(13) . . y
C51 O8 C48 111.5(18) . . y
C51 O9 C49 105.8(15) . . y
O8 C51 O9 103.0(20) . . y
O8 C51 C53 112.7(24) . . y
O9 C51 C53 112.3(25) . . y
O8 C51 C52 108.5(23) . . y
O9 C51 C52 104.1(21) . . y
C53 C51 C52 115.3(24) . . y
C50 O10 C54 111.4(14) . . y
O11 Zn2 N8 127.2(6) . . y
O11 Zn2 N9 120.4(6) . . y
N8 Zn2 N9 92.6(7) . . y
O11 Zn2 N10 116.7(6) . . y
N8 Zn2 N10 96.8(7) . . y
N9 Zn2 N10 96.3(6) . . y
N11 N8 C57 106.9(17) . . y
N11 N8 Zn2 110.0(13) . . y
C57 N8 Zn2 142.5(15) . . y
N12 N9 C70 106.4(16) . . y
N12 N9 Zn2 109.5(13) . . y
C70 N9 Zn2 143.7(14) . . y
C83 N10 N13 107.0(15) . . y
C83 N10 Zn2 143.9(14) . . y
N13 N10 Zn2 108.5(11) . . y
P2 O11 Zn2 138.9(9) . . y
N8 N11 C55 109.1(16) . . y
N8 N11 B2 122.2(16) . . y
C55 N11 B2 128.7(15) . . y
C56 C55 N11 108.6(17) . . y
C56 C55 C58 127.3(20) . . y
N11 C55 C58 124.0(19) . . y
C55 C56 C57 106.5(19) . . y
N8 C57 C56 108.7(18) . . y
N8 C57 C59 121.0(19) . . y
C56 C57 C59 130.0(20) . . y
C60 C59 C64 115.9(19) . . y
C60 C59 C57 122.0(18) . . y
C64 C59 C57 121.5(19) . . y
C59 C60 C61 121.7(20) . . y
C62 C61 C60 119.9(20) . . y
C61 C62 C63 119.8(17) . . y
C61 C62 C65 122.7(19) . . y
C63 C62 C65 117.5(18) . . y
C64 C63 C62 118.8(18) . . y
C63 C64 C59 123.5(20) . . y
C66 C65 C67 110.0(21) . . y
C66 C65 C62 109.9(20) . . y
C67 C65 C62 111.9(18) . . y
C68 N12 N9 109.0(16) . . y
C68 N12 B2 129.0(16) . . y
N9 N12 B2 122.0(17) . . y
N12 C68 C69 109.0(17) . . y
N12 C68 C71 123.7(18) . . y
C69 C68 C71 127.1(20) . . y
C68 C69 C70 106.2(19) . . y
C69 C70 N9 109.2(18) . . y
C69 C70 C72 128.3(20) . . y
N9 C70 C72 122.1(18) . . y
C77 C72 C73 117.2(19) . . y
C77 C72 C70 125.8(20) . . y
C73 C72 C70 116.8(18) . . y
C72 C73 C74 118.8(19) . . y
C75 C74 C73 120.6(20) . . y
C76 C75 C74 118.8(21) . . y
C76 C75 C78 124.6(23) . . y
C74 C75 C78 116.5(21) . . y
C77 C76 C75 120.3(22) . . y
C76 C77 C72 124.0(20) . . y
C80 C78 C79 100.5(26) . . y
C80 C78 C75 116.6(24) . . y
C79 C78 C75 110.9(19) . . y
C81 N13 N10 109.4(18) . . y
C81 N13 B2 129.0(18) . . y
N10 N13 B2 121.5(14) . . y
C82 C81 N13 108.5(19) . . y
C82 C81 C84 128.8(20) . . y
N13 C81 C84 122.6(22) . . y
C81 C82 C83 107.6(20) . . y
N10 C83 C82 107.3(19) . . y
N10 C83 C85 123.7(18) . . y
C82 C83 C85 128.6(20) . . y
C90 C85 C86 116.5(23) . . y
C90 C85 C83 118.1(21) . . y
C86 C85 C83 125.4(21) . . y
C87 C86 C85 122.5(22) . . y
C86 C87 C88 120.6(22) . . y
C89 C88 C87 116.5(24) . . y
C89 C88 C91 123.3(25) . . y
C87 C88 C91 120.1(23) . . y
C88 C89 C90 122.0(25) . . y
C89 C90 C85 121.7(23) . . y
C93 C91 C92 115.0(24) . . y
C93 C91 C88 116.0(23) . . y
C92 C91 C88 114.2(21) . . y
N11 B2 N12 108.6(16) . . y
N11 B2 N13 109.4(16) . . y
N12 B2 N13 108.7(16) . . y
O14 P2 O11 120.5(9) . . y
O14 P2 O13 107.9(9) . . y
O11 P2 O13 108.5(8) . . y
O14 P2 O12 113.5(9) . . y
O11 P2 O12 101.7(9) . . y
O13 P2 O12 103.4(8) . . y
C94 O12 P2 123.2(14) . . y
C95 C94 C99 120.7(22) . . y
C95 C94 O12 124.8(20) . . y
C99 C94 O12 114.3(20) . . y
C94 C95 C96 117.5(22) . . y
C97 C96 C95 120.9(26) . . y
C98 C97 C96 121.8(24) . . y
C98 C97 N14 116.2(24) . . y
C96 C97 N14 122.0(29) . . y
C97 C98 C99 118.2(22) . . y
C94 C99 C98 120.0(23) . . y
O16 N14 O15 120.5(31) . . y
O16 N14 C97 123.3(31) . . y
O15 N14 C97 114.6(28) . . y
C100 O13 P2 119.0(13) . . y
O13 C100 C101 103.5(15) . . y
O17 C101 C102 105.3(12) . . y
O17 C101 C100 111.0(13) . . y
C102 C101 C100 112.0(14) . . y
O18 C102 C101 114.2(17) . . y
O18 C102 C103 108.1(14) . . y
C101 C102 C103 105.7(14) . . y
O19 C103 C102 101.7(14) . . y
O19 C103 C104 106.9(13) . . y
C102 C103 C104 105.7(13) . . y
O20 C104 O17 111.5(14) . . y
O20 C104 C103 103.8(16) . . y
O17 C104 C103 103.3(15) . . y
C104 O17 C101 110.2(13) . . y
C102 O18 C105 105.9(16) . . y
C105 O19 C103 104.8(15) . . y
O19 C105 O18 106.7(18) . . y
O19 C105 C107 109.5(21) . . y
O18 C105 C107 105.9(20) . . y
O19 C105 C106 114.3(22) . . y
O18 C105 C106 111.2(20) . . y
C107 C105 C106 108.9(22) . . y
C104 O20 C108 109.2(16) . . y
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 O1 1.876(14) . y
Zn1 N1 2.03(2) . y
Zn1 N2 2.04(2) . y
Zn1 N3 2.06(2) . y
N1 C3 1.29(3) . y
N1 N4 1.40(2) . y
N2 C16 1.31(2) . y
N2 N5 1.39(2) . y
N3 C29 1.33(3) . y
N3 N6 1.37(2) . y
O1 P1 1.493(13) . y
N4 C1 1.33(3) . y
N4 B1 1.58(3) . y
C1 C2 1.38(3) . y
C1 C4 1.50(3) . y
C2 C3 1.40(3) . y
C3 C5 1.50(2) . y
C5 C10 1.35(3) . y
C5 C6 1.40(3) . y
C6 C7 1.36(3) . y
C7 C8 1.40(3) . y
C8 C9 1.36(3) . y
C8 C11 1.53(3) . y
C9 C10 1.41(3) . y
C11 C13 1.46(3) . y
C11 C12 1.53(3) . y
N5 C14 1.35(2) . y
N5 B1 1.54(3) . y
C14 C15 1.35(3) . y
C14 C17 1.49(3) . y
C15 C16 1.42(3) . y
C16 C18 1.46(3) . y
C18 C19 1.37(3) . y
C18 C23 1.41(3) . y
C19 C20 1.34(3) . y
C20 C21 1.38(3) . y
C21 C22 1.43(3) . y
C21 C24 1.52(3) . y
C22 C23 1.42(3) . y
C24 C25 1.49(5) . y
C24 C26 1.61(4) . y
N6 C27 1.36(3) . y
N6 B1 1.52(3) . y
C27 C28 1.38(3) . y
C27 C30 1.53(3) . y
C28 C29 1.38(3) . y
C29 C31 1.48(3) . y
C31 C36 1.39(3) . y
C31 C32 1.41(3) . y
C32 C33 1.38(3) . y
C33 C34 1.37(3) . y
C34 C35 1.41(3) . y
C34 C37 1.52(3) . y
C35 C36 1.33(3) . y
C37 C38 1.50(3) . y
C37 C39 1.51(3) . y
P1 O4 1.48(2) . y
P1 O3 1.57(2) . y
P1 O2 1.62(2) . y
O2 C40 1.38(3) . y
C40 C41 1.39(3) . y
C40 C45 1.40(3) . y
C41 C42 1.46(3) . y
C42 C43 1.39(3) . y
C43 C44 1.40(3) . y
C43 N7 1.46(3) . y
C44 C45 1.41(3) . y
N7 O6 1.22(3) . y
N7 O5 1.24(3) . y
O3 C46 1.44(2) . y
C46 C47 1.51(2) . y
C47 O7 1.45(2) . y
C47 C48 1.51(3) . y
C48 O8 1.45(2) . y
C48 C49 1.55(2) . y
C49 O9 1.45(2) . y
C49 C50 1.50(3) . y
C50 O7 1.40(2) . y
C50 O10 1.42(2) . y
O8 C51 1.40(3) . y
O9 C51 1.44(3) . y
C51 C53 1.48(4) . y
C51 C52 1.53(3) . y
O10 C54 1.46(2) . y
Zn2 O11 1.879(13) . y
Zn2 N8 2.00(2) . y
Zn2 N9 2.02(2) . y
Zn2 N10 2.06(2) . y
N8 N11 1.36(2) . y
N8 C57 1.40(3) . y
N9 N12 1.37(2) . y
N9 C70 1.37(2) . y
N10 C83 1.38(3) . y
N10 N13 1.39(2) . y
O11 P2 1.499(14) . y
N11 C55 1.39(3) . y
N11 B2 1.52(3) . y
C55 C56 1.37(3) . y
C55 C58 1.49(2) . y
C56 C57 1.40(3) . y
C57 C59 1.45(3) . y
C59 C60 1.38(3) . y
C59 C64 1.39(2) . y
C60 C61 1.41(2) . y
C61 C62 1.36(3) . y
C62 C63 1.40(3) . y
C62 C65 1.53(2) . y
C63 C64 1.37(2) . y
C65 C66 1.50(3) . y
C65 C67 1.53(3) . y
N12 C68 1.35(2) . y
N12 B2 1.55(3) . y
C68 C69 1.37(3) . y
C68 C71 1.50(2) . y
C69 C70 1.37(3) . y
C70 C72 1.47(3) . y
C72 C77 1.38(3) . y
C72 C73 1.40(3) . y
C73 C74 1.42(2) . y
C74 C75 1.39(3) . y
C75 C76 1.36(3) . y
C75 C78 1.49(3) . y
C76 C77 1.34(3) . y
C78 C80 1.43(4) . y
C78 C79 1.46(3) . y
N13 C81 1.36(2) . y
N13 B2 1.55(3) . y
C81 C82 1.36(3) . y
C81 C84 1.46(3) . y
C82 C83 1.42(3) . y
C83 C85 1.43(3) . y
C85 C90 1.38(3) . y
C85 C86 1.38(3) . y
C86 C87 1.38(3) . y
C87 C88 1.41(3) . y
C88 C89 1.38(3) . y
C88 C91 1.53(3) . y
C89 C90 1.38(3) . y
C91 C93 1.44(3) . y
C91 C92 1.50(3) . y
P2 O14 1.440(14) . y
P2 O13 1.58(2) . y
P2 O12 1.641(15) . y
O12 C94 1.38(2) . y
C94 C95 1.35(3) . y
C94 C99 1.36(3) . y
C95 C96 1.36(3) . y
C96 C97 1.34(3) . y
C97 C98 1.31(3) . y
C97 N14 1.47(3) . y
C98 C99 1.37(3) . y
N14 O16 1.13(3) . y
N14 O15 1.30(3) . y
O13 C100 1.44(2) . y
C100 C101 1.54(2) . y
C101 O17 1.44(2) . y
C101 C102 1.52(2) . y
C102 O18 1.38(2) . y
C102 C103 1.53(2) . y
C103 O19 1.46(2) . y
C103 C104 1.57(3) . y
C104 O20 1.40(2) . y
C104 O17 1.44(2) . y
O18 C105 1.44(2) . y
O19 C105 1.39(3) . y
C105 C107 1.51(3) . y
C105 C106 1.52(3) . y
O20 C108 1.44(2) . y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134741
