#------------------------------------------------------------------------------
#$Date: 2018-08-26 19:36:40 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210165 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300773.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_4300773
loop_
_publ_author_name
'Fan, Jian'
'Slebodnick, Carla'
'Troya, Diego'
'Angel, Ross'
'Hanson, Brian E.'
_publ_section_title
;
 Five New Zinc Phosphite Structures: Tertiary Building Blocks
 in the Construction of Hybrid Materials
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2719
_journal_page_last               2727
_journal_paper_doi               10.1021/ic048204u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C40 H44 N8 O12 P4 Zn4'
_chemical_formula_sum            'C40 H44 N8 O12 P4 Zn4'
_chemical_formula_weight         1214.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.260(5)
_cell_angle_beta                 100.104(5)
_cell_angle_gamma                90.091(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6190(6)
_cell_length_b                   9.6847(6)
_cell_length_c                   26.2565(16)
_cell_measurement_reflns_used    8620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      1.71
_cell_volume                     2368.2(3)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_type            'Oxford Diffraction Sapphire 2 CCD'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24733
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.99
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                9949
_reflns_number_total             13796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048204usi20041220_011211_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300773
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.88794(5) 0.17981(5) 0.010240(19) 0.01422(11) Uani 1 1 d . . .
Zn2 Zn 1.39348(5) 0.32747(5) 0.010243(19) 0.01449(11) Uani 1 1 d . . .
P1 P 0.70065(11) 0.43536(11) 0.05739(4) 0.0141(2) Uani 1 1 d . . .
P2 P 1.20219(11) 0.11349(11) 0.05447(4) 0.0148(2) Uani 1 1 d . . .
O4 O 1.0468(3) 0.1255(3) 0.05801(12) 0.0184(6) Uani 1 1 d . . .
O3 O 0.8016(4) 0.3172(4) 0.05655(13) 0.0260(7) Uani 1 1 d . . .
O5 O 1.2673(4) 0.2489(4) 0.04715(15) 0.0304(8) Uani 1 1 d . . .
N1 N 0.9348(4) 0.2549(4) -0.05122(15) 0.0172(7) Uani 1 1 d . . .
N4 N 1.4542(4) 0.0138(4) -0.11180(14) 0.0162(7) Uani 1 1 d . . .
N3 N 1.4421(4) 0.1994(4) -0.05180(15) 0.0186(7) Uani 1 1 d . . .
C18 C 1.4168(4) 0.0613(4) -0.06493(16) 0.0156(8) Uani 1 1 d . . .
H18A H 1.3783 0.0049 -0.0443 0.019 Uiso 1 1 calc R . .
C1 C 0.7764(5) 0.4883(4) -0.17605(17) 0.0161(8) Uani 1 1 d . . .
C12 C 1.2939(5) -0.1199(4) -0.23165(18) 0.0183(8) Uani 1 1 d . . .
H12A H 1.3807 -0.1040 -0.2425 0.022 Uiso 1 1 calc R . .
N2 N 0.9397(4) 0.3909(4) -0.10927(14) 0.0161(7) Uani 1 1 d . . .
C8 C 0.9065(4) 0.3820(4) -0.06232(17) 0.0165(8) Uani 1 1 d . . .
H8A H 0.8685 0.4554 -0.0403 0.020 Uiso 1 1 calc R . .
C6 C 0.6486(5) 0.5210(4) -0.15883(17) 0.0183(8) Uani 1 1 d . . .
H6A H 0.6489 0.5569 -0.1227 0.022 Uiso 1 1 calc R . .
C17 C 1.4302(4) -0.1324(4) -0.14112(17) 0.0168(8) Uani 1 1 d . . .
H17A H 1.4245 -0.1972 -0.1163 0.020 Uiso 1 1 calc R . .
H17B H 1.5101 -0.1597 -0.1595 0.020 Uiso 1 1 calc R . .
C13 C 1.1670(5) -0.1197(5) -0.26625(18) 0.0211(9) Uani 1 1 d . . .
H13A H 1.1673 -0.1043 -0.3010 0.025 Uiso 1 1 calc R . .
C14 C 1.0395(5) -0.1417(5) -0.25042(19) 0.0218(9) Uani 1 1 d . . .
H14A H 0.9528 -0.1389 -0.2739 0.026 Uiso 1 1 calc R . .
C11 C 1.2934(4) -0.1435(4) -0.18092(17) 0.0168(8) Uani 1 1 d . . .
C2 C 0.7734(5) 0.4341(4) -0.22860(18) 0.0187(8) Uani 1 1 d . . .
H2A H 0.8592 0.4110 -0.2408 0.022 Uiso 1 1 calc R . .
C20 C 1.5049(5) 0.1260(5) -0.12922(18) 0.0198(8) Uani 1 1 d . . .
H20A H 1.5380 0.1239 -0.1614 0.024 Uiso 1 1 calc R . .
C19 C 1.4986(5) 0.2401(5) -0.09179(19) 0.0215(9) Uani 1 1 d . . .
H19A H 1.5282 0.3330 -0.0929 0.026 Uiso 1 1 calc R . .
C16 C 1.1666(5) -0.1681(5) -0.16505(18) 0.0210(9) Uani 1 1 d . . .
H16A H 1.1666 -0.1848 -0.1305 0.025 Uiso 1 1 calc R . .
C4 C 0.5206(5) 0.4464(5) -0.24675(19) 0.0235(9) Uani 1 1 d . . .
H4A H 0.4338 0.4318 -0.2709 0.028 Uiso 1 1 calc R . .
C7 C 0.9133(5) 0.5108(4) -0.13655(18) 0.0184(8) Uani 1 1 d . . .
H7A H 0.9926 0.5236 -0.1549 0.022 Uiso 1 1 calc R . .
H7B H 0.9084 0.5973 -0.1104 0.022 Uiso 1 1 calc R . .
C15 C 1.0397(5) -0.1681(5) -0.19982(19) 0.0234(9) Uani 1 1 d . . .
H15A H 0.9531 -0.1861 -0.1892 0.028 Uiso 1 1 calc R . .
C3 C 0.6459(5) 0.4131(5) -0.26379(18) 0.0217(9) Uani 1 1 d . . .
H3A H 0.6452 0.3756 -0.2998 0.026 Uiso 1 1 calc R . .
C5 C 0.5215(5) 0.5013(5) -0.19410(19) 0.0239(9) Uani 1 1 d . . .
H5A H 0.4354 0.5254 -0.1822 0.029 Uiso 1 1 calc R . .
C9 C 0.9878(5) 0.1802(5) -0.09281(19) 0.0222(9) Uani 1 1 d . . .
H9A H 1.0173 0.0860 -0.0958 0.027 Uiso 1 1 calc R . .
C10 C 0.9908(5) 0.2637(5) -0.12881(19) 0.0232(10) Uani 1 1 d . . .
H10A H 1.0222 0.2390 -0.1615 0.028 Uiso 1 1 calc R . .
Zn4 Zn 0.17004(5) 0.88177(5) 0.490549(19) 0.01370(11) Uani 1 1 d . . .
Zn3 Zn 0.68585(5) 0.61838(5) 0.513131(19) 0.01349(11) Uani 1 1 d . . .
P3 P 0.05934(11) 1.14734(11) 0.44331(4) 0.0135(2) Uani 1 1 d . . .
P4 P 0.38230(11) 0.64762(11) 0.44460(4) 0.0135(2) Uani 1 1 d . . .
O9 O 0.0701(3) 0.9898(3) 0.44053(12) 0.0175(6) Uani 1 1 d . . .
O11 O 0.4976(3) 0.6856(3) 0.49223(13) 0.0208(6) Uani 1 1 d . . .
O10 O 0.2638(3) 0.7493(4) 0.44513(13) 0.0234(7) Uani 1 1 d . . .
N5 N 0.7550(4) 0.5152(4) 0.45064(15) 0.0172(7) Uani 1 1 d . . .
N8 N 0.5012(4) 1.0552(4) 0.60769(14) 0.0144(7) Uani 1 1 d . . .
C31 C 0.6624(4) 0.9624(4) 0.67512(16) 0.0145(7) Uani 1 1 d . . .
N7 N 0.3044(4) 0.9917(4) 0.55033(15) 0.0182(7) Uani 1 1 d . . .
N6 N 0.8798(4) 0.4563(4) 0.38792(15) 0.0165(7) Uani 1 1 d . . .
C27 C 0.9935(4) 0.4598(5) 0.35713(17) 0.0167(8) Uani 1 1 d . . .
H27A H 1.0021 0.3654 0.3363 0.020 Uiso 1 1 calc R . .
H27B H 1.0846 0.4865 0.3812 0.020 Uiso 1 1 calc R . .
C38 C 0.4434(4) 0.9752(4) 0.56098(16) 0.0153(8) Uani 1 1 d . . .
H38A H 0.4950 0.9154 0.5388 0.018 Uiso 1 1 calc R . .
C28 C 0.8782(4) 0.5317(4) 0.43524(16) 0.0154(8) Uani 1 1 d . . .
H28A H 0.9550 0.5900 0.4556 0.019 Uiso 1 1 calc R . .
C36 C 0.6865(5) 1.0199(5) 0.72858(17) 0.0190(8) Uani 1 1 d . . .
H36A H 0.6974 1.1187 0.7399 0.023 Uiso 1 1 calc R . .
C37 C 0.6488(4) 1.0544(4) 0.63371(17) 0.0168(8) Uani 1 1 d . . .
H37A H 0.6824 1.1513 0.6503 0.020 Uiso 1 1 calc R . .
H37B H 0.7082 1.0186 0.6074 0.020 Uiso 1 1 calc R . .
C21 C 0.9607(4) 0.5652(5) 0.32063(17) 0.0169(8) Uani 1 1 d . . .
C40 C 0.2725(5) 1.0860(5) 0.59192(18) 0.0192(8) Uani 1 1 d . . .
H40A H 0.1809 1.1190 0.5952 0.023 Uiso 1 1 calc R . .
C22 C 1.0086(5) 0.7044(5) 0.33786(17) 0.0191(8) Uani 1 1 d . . .
H22A H 1.0667 0.7315 0.3714 0.023 Uiso 1 1 calc R . .
C33 C 0.6556(5) 0.7306(5) 0.69594(19) 0.0239(9) Uani 1 1 d . . .
H33A H 0.6455 0.6317 0.6847 0.029 Uiso 1 1 calc R . .
C32 C 0.6486(5) 0.8176(5) 0.65928(18) 0.0204(9) Uani 1 1 d . . .
H32A H 0.6341 0.7781 0.6229 0.024 Uiso 1 1 calc R . .
C23 C 0.9715(5) 0.8036(5) 0.30601(19) 0.0226(9) Uani 1 1 d . . .
H23A H 1.0042 0.8984 0.3179 0.027 Uiso 1 1 calc R . .
C26 C 0.8774(5) 0.5261(5) 0.27089(18) 0.0209(9) Uani 1 1 d . . .
H26A H 0.8452 0.4312 0.2588 0.025 Uiso 1 1 calc R . .
C35 C 0.6944(5) 0.9318(5) 0.76525(18) 0.0194(8) Uani 1 1 d . . .
H35A H 0.7115 0.9708 0.8017 0.023 Uiso 1 1 calc R . .
C29 C 0.6753(5) 0.4216(5) 0.40983(19) 0.0215(9) Uani 1 1 d . . .
H29A H 0.5822 0.3879 0.4094 0.026 Uiso 1 1 calc R . .
C39 C 0.3931(5) 1.1253(5) 0.62797(18) 0.0191(8) Uani 1 1 d . . .
H39A H 0.4008 1.1885 0.6605 0.023 Uiso 1 1 calc R . .
C34 C 0.6775(5) 0.7876(5) 0.74924(19) 0.0217(9) Uani 1 1 d . . .
H34A H 0.6809 0.7281 0.7745 0.026 Uiso 1 1 calc R . .
C25 C 0.8415(5) 0.6252(5) 0.23906(17) 0.0196(8) Uani 1 1 d . . .
H25A H 0.7859 0.5976 0.2050 0.024 Uiso 1 1 calc R . .
C24 C 0.8865(5) 0.7646(5) 0.25678(19) 0.0227(9) Uani 1 1 d . . .
H24A H 0.8595 0.8329 0.2354 0.027 Uiso 1 1 calc R . .
C30 C 0.7501(5) 0.3857(5) 0.37077(18) 0.0209(9) Uani 1 1 d . . .
H30A H 0.7198 0.3244 0.3381 0.025 Uiso 1 1 calc R . .
O1 O 0.5555(3) 0.3931(4) 0.06489(13) 0.0237(7) Uani 1 1 d . . .
O2 O 0.6977(4) 0.5088(4) 0.01094(14) 0.0266(7) Uani 1 1 d . . .
O6 O 1.2341(3) -0.0121(3) 0.01541(13) 0.0210(6) Uani 1 1 d . . .
O7 O -0.0289(3) 1.2156(3) 0.48268(13) 0.0189(6) Uani 1 1 d . . .
O8 O 0.2026(4) 1.2189(4) 0.44952(14) 0.0270(8) Uani 1 1 d . . .
O12 O 0.3301(3) 0.4955(3) 0.43463(13) 0.0207(6) Uani 1 1 d . . .
H4 H 0.4354 0.6698 0.4107 0.025 Uiso 1 1 d R . .
H1 H 0.7423 0.5346 0.0959 0.025 Uiso 1 1 d R . .
H2 H 1.2575 0.0886 0.0892 0.025 Uiso 1 1 d R . .
H3 H -0.0309 1.1672 0.3937 0.025 Uiso 1 1 d 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'
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
O3 Zn1 O4 101.96(14) . . ?
O3 Zn1 O6 110.89(15) . 2_755 ?
O4 Zn1 O6 106.05(13) . 2_755 ?
O3 Zn1 N1 112.47(15) . . ?
O4 Zn1 N1 116.00(14) . . ?
O6 Zn1 N1 109.14(15) 2_755 . ?
O5 Zn2 O2 105.62(16) . 2_765 ?
O5 Zn2 O1 103.31(15) . 1_655 ?
O2 Zn2 O1 107.50(16) 2_765 1_655 ?
O5 Zn2 N3 115.47(15) . . ?
O2 Zn2 N3 110.40(15) 2_765 . ?
O1 Zn2 N3 113.86(15) 1_655 . ?
O3 P1 O1 113.2(2) . . ?
O3 P1 O2 112.07(19) . . ?
O1 P1 O2 113.3(2) . . ?
O3 P1 H1 111.3 . . ?
O1 P1 H1 104.4 . . ?
O2 P1 H1 101.7 . . ?
O5 P2 O6 112.75(19) . . ?
O5 P2 O4 112.5(2) . . ?
O6 P2 O4 113.93(18) . . ?
O5 P2 H2 107.1 . . ?
O6 P2 H2 100.1 . . ?
O4 P2 H2 109.4 . . ?
P2 O4 Zn1 131.42(19) . . ?
P1 O3 Zn1 143.1(2) . . ?
P2 O5 Zn2 144.1(2) . . ?
C8 N1 C9 107.0(4) . . ?
C8 N1 Zn1 126.3(3) . . ?
C9 N1 Zn1 126.3(3) . . ?
C18 N4 C20 108.1(4) . . ?
C18 N4 C17 124.9(4) . . ?
C20 N4 C17 126.8(4) . . ?
C18 N3 C19 106.9(4) . . ?
C18 N3 Zn2 127.2(3) . . ?
C19 N3 Zn2 125.7(3) . . ?
N3 C18 N4 109.6(4) . . ?
N3 C18 H18A 125.2 . . ?
N4 C18 H18A 125.2 . . ?
C2 C1 C6 118.8(4) . . ?
C2 C1 C7 122.0(4) . . ?
C6 C1 C7 119.3(4) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12A 120.1 . . ?
C11 C12 H12A 120.1 . . ?
C8 N2 C10 107.5(3) . . ?
C8 N2 C7 125.7(4) . . ?
C10 N2 C7 126.5(4) . . ?
N1 C8 N2 109.9(4) . . ?
N1 C8 H8A 125.0 . . ?
N2 C8 H8A 125.0 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6A 119.7 . . ?
C1 C6 H6A 119.7 . . ?
N4 C17 C11 109.7(3) . . ?
N4 C17 H17A 109.7 . . ?
C11 C17 H17A 109.7 . . ?
N4 C17 H17B 109.7 . . ?
C11 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14A 120.2 . . ?
C15 C14 H14A 120.2 . . ?
C16 C11 C12 120.2(4) . . ?
C16 C11 C17 119.2(4) . . ?
C12 C11 C17 120.5(4) . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C19 C20 N4 106.7(4) . . ?
C19 C20 H20A 126.6 . . ?
N4 C20 H20A 126.6 . . ?
C20 C19 N3 108.7(4) . . ?
C20 C19 H19A 125.6 . . ?
N3 C19 H19A 125.6 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N2 C7 C1 111.1(3) . . ?
N2 C7 H7A 109.4 . . ?
C1 C7 H7A 109.4 . . ?
N2 C7 H7B 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C10 C9 N1 108.4(4) . . ?
C10 C9 H9A 125.8 . . ?
N1 C9 H9A 125.8 . . ?
C9 C10 N2 107.1(4) . . ?
C9 C10 H10A 126.4 . . ?
N2 C10 H10A 126.4 . . ?
O10 Zn4 O9 101.02(14) . . ?
O10 Zn4 O7 110.07(14) . 2_576 ?
O9 Zn4 O7 107.61(13) . 2_576 ?
O10 Zn4 N7 112.44(15) . . ?
O9 Zn4 N7 115.59(14) . . ?
O7 Zn4 N7 109.70(15) 2_576 . ?
O8 Zn3 O12 105.33(15) 2_676 2_666 ?
O8 Zn3 O11 105.51(15) 2_676 . ?
O12 Zn3 O11 106.08(14) 2_666 . ?
O8 Zn3 N5 115.56(15) 2_676 . ?
O12 Zn3 N5 113.57(14) 2_666 . ?
O11 Zn3 N5 110.05(15) . . ?
O8 P3 O7 113.59(19) . . ?
O8 P3 O9 111.9(2) . . ?
O7 P3 O9 113.40(18) . . ?
O8 P3 H3 110.4 . . ?
O7 P3 H3 100.3 . . ?
O9 P3 H3 106.3 . . ?
O10 P4 O11 112.16(19) . . ?
O10 P4 O12 112.7(2) . . ?
O11 P4 O12 113.58(18) . . ?
O10 P4 H4 103.6 . . ?
O11 P4 H4 103.2 . . ?
O12 P4 H4 110.7 . . ?
P3 O9 Zn4 130.81(19) . . ?
P4 O11 Zn3 134.5(2) . . ?
P4 O10 Zn4 143.6(2) . . ?
C28 N5 C29 105.2(4) . . ?
C28 N5 Zn3 128.7(3) . . ?
C29 N5 Zn3 125.6(3) . . ?
C38 N8 C39 107.3(4) . . ?
C38 N8 C37 125.6(4) . . ?
C39 N8 C37 126.9(4) . . ?
C32 C31 C36 119.5(4) . . ?
C32 C31 C37 119.1(4) . . ?
C36 C31 C37 121.4(4) . . ?
C38 N7 C40 106.2(4) . . ?
C38 N7 Zn4 125.9(3) . . ?
C40 N7 Zn4 127.5(3) . . ?
C28 N6 C30 107.7(4) . . ?
C28 N6 C27 125.7(4) . . ?
C30 N6 C27 126.3(4) . . ?
N6 C27 C21 109.7(3) . . ?
N6 C27 H27A 109.7 . . ?
C21 C27 H27A 109.7 . . ?
N6 C27 H27B 109.7 . . ?
C21 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N7 C38 N8 110.8(4) . . ?
N7 C38 H38A 124.6 . . ?
N8 C38 H38A 124.6 . . ?
N6 C28 N5 111.4(4) . . ?
N6 C28 H28A 124.3 . . ?
N5 C28 H28A 124.3 . . ?
C35 C36 C31 119.6(4) . . ?
C35 C36 H36A 120.2 . . ?
C31 C36 H36A 120.2 . . ?
N8 C37 C31 110.1(3) . . ?
N8 C37 H37A 109.6 . . ?
C31 C37 H37A 109.6 . . ?
N8 C37 H37B 109.6 . . ?
C31 C37 H37B 109.6 . . ?
H37A C37 H37B 108.2 . . ?
C22 C21 C26 119.4(4) . . ?
C22 C21 C27 119.7(4) . . ?
C26 C21 C27 120.8(4) . . ?
C39 C40 N7 109.4(4) . . ?
C39 C40 H40A 125.3 . . ?
N7 C40 H40A 125.3 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26A 119.8 . . ?
C21 C26 H26A 119.8 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C30 C29 N5 109.6(4) . . ?
C30 C29 H29A 125.2 . . ?
N5 C29 H29A 125.2 . . ?
C40 C39 N8 106.4(4) . . ?
C40 C39 H39A 126.8 . . ?
N8 C39 H39A 126.8 . . ?
C35 C34 C33 119.5(4) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C29 C30 N6 106.1(4) . . ?
C29 C30 H30A 126.9 . . ?
N6 C30 H30A 126.9 . . ?
P1 O1 Zn2 127.1(2) . 1_455 ?
P1 O2 Zn2 134.6(2) . 2_765 ?
P2 O6 Zn1 124.85(19) . 2_755 ?
P3 O7 Zn4 125.16(18) . 2_576 ?
P3 O8 Zn3 142.3(2) . 2_676 ?
P4 O12 Zn3 127.0(2) . 2_666 ?
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 1.929(3) . ?
Zn1 O4 1.936(3) . ?
Zn1 O6 1.949(3) 2_755 ?
Zn1 N1 2.002(4) . ?
Zn2 O5 1.914(3) . ?
Zn2 O2 1.934(3) 2_765 ?
Zn2 O1 1.944(3) 1_655 ?
Zn2 N3 1.990(4) . ?
P1 O3 1.502(3) . ?
P1 O1 1.509(3) . ?
P1 O2 1.514(3) . ?
P1 H1 1.2711 . ?
P2 O5 1.510(3) . ?
P2 O6 1.514(3) . ?
P2 O4 1.517(3) . ?
P2 H2 1.0391 . ?
N1 C8 1.332(5) . ?
N1 C9 1.375(6) . ?
N4 C18 1.345(5) . ?
N4 C20 1.372(6) . ?
N4 C17 1.483(5) . ?
N3 C18 1.331(5) . ?
N3 C19 1.378(6) . ?
C18 H18A 0.9500 . ?
C1 C2 1.381(6) . ?
C1 C6 1.400(6) . ?
C1 C7 1.515(6) . ?
C12 C13 1.388(6) . ?
C12 C11 1.392(6) . ?
C12 H12A 0.9500 . ?
N2 C8 1.344(5) . ?
N2 C10 1.374(5) . ?
N2 C7 1.470(5) . ?
C8 H8A 0.9500 . ?
C6 C5 1.388(6) . ?
C6 H6A 0.9500 . ?
C17 C11 1.520(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C13 C14 1.390(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.397(7) . ?
C14 H14A 0.9500 . ?
C11 C16 1.390(6) . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9500 . ?
C20 C19 1.351(6) . ?
C20 H20A 0.9500 . ?
C19 H19A 0.9500 . ?
C16 C15 1.389(6) . ?
C16 H16A 0.9500 . ?
C4 C3 1.377(7) . ?
C4 C5 1.388(7) . ?
C4 H4A 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 H15A 0.9500 . ?
C3 H3A 0.9500 . ?
C5 H5A 0.9500 . ?
C9 C10 1.353(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
Zn4 O10 1.928(3) . ?
Zn4 O9 1.947(3) . ?
Zn4 O7 1.948(3) 2_576 ?
Zn4 N7 1.989(4) . ?
Zn3 O8 1.916(3) 2_676 ?
Zn3 O12 1.932(3) 2_666 ?
Zn3 O11 1.946(3) . ?
Zn3 N5 1.984(4) . ?
P3 O8 1.511(3) . ?
P3 O7 1.514(3) . ?
P3 O9 1.519(3) . ?
P3 H3 1.4772 . ?
P4 O10 1.508(3) . ?
P4 O11 1.509(3) . ?
P4 O12 1.519(3) . ?
P4 H4 1.1524 . ?
N5 C28 1.336(5) . ?
N5 C29 1.386(6) . ?
N8 C38 1.354(5) . ?
N8 C39 1.376(5) . ?
N8 C37 1.464(5) . ?
C31 C32 1.389(6) . ?
C31 C36 1.393(6) . ?
C31 C37 1.513(6) . ?
N7 C38 1.333(5) . ?
N7 C40 1.373(6) . ?
N6 C28 1.327(5) . ?
N6 C30 1.385(5) . ?
N6 C27 1.473(5) . ?
C27 C21 1.517(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C38 H38A 0.9500 . ?
C28 H28A 0.9500 . ?
C36 C35 1.389(6) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C21 C22 1.393(6) . ?
C21 C26 1.395(6) . ?
C40 C39 1.369(6) . ?
C40 H40A 0.9500 . ?
C22 C23 1.390(6) . ?
C22 H22A 0.9500 . ?
C33 C32 1.381(6) . ?
C33 C34 1.389(7) . ?
C33 H33A 0.9500 . ?
C32 H32A 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23A 0.9500 . ?
C26 C25 1.387(6) . ?
C26 H26A 0.9500 . ?
C35 C34 1.385(6) . ?
C35 H35A 0.9500 . ?
C29 C30 1.350(6) . ?
C29 H29A 0.9500 . ?
C39 H39A 0.9500 . ?
C34 H34A 0.9500 . ?
C25 C24 1.390(7) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C30 H30A 0.9500 . ?
O1 Zn2 1.944(3) 1_455 ?
O2 Zn2 1.934(3) 2_765 ?
O6 Zn1 1.949(3) 2_755 ?
O7 Zn4 1.948(3) 2_576 ?
O8 Zn3 1.916(3) 2_676 ?
O12 Zn3 1.932(3) 2_666 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 P2 O4 Zn1 56.6(3) . . . . ?
O6 P2 O4 Zn1 -73.3(3) . . . . ?
O3 Zn1 O4 P2 -130.6(3) . . . . ?
O6 Zn1 O4 P2 113.3(3) 2_755 . . . ?
N1 Zn1 O4 P2 -8.0(3) . . . . ?
O1 P1 O3 Zn1 101.0(4) . . . . ?
O2 P1 O3 Zn1 -28.6(5) . . . . ?
O4 Zn1 O3 P1 162.1(4) . . . . ?
O6 Zn1 O3 P1 -85.3(4) 2_755 . . . ?
N1 Zn1 O3 P1 37.2(5) . . . . ?
O6 P2 O5 Zn2 -8.1(5) . . . . ?
O4 P2 O5 Zn2 -138.6(4) . . . . ?
O2 Zn2 O5 P2 137.5(4) 2_765 . . . ?
O1 Zn2 O5 P2 -109.7(5) 1_655 . . . ?
N3 Zn2 O5 P2 15.3(5) . . . . ?
O3 Zn1 N1 C8 -2.9(4) . . . . ?
O4 Zn1 N1 C8 -119.7(4) . . . . ?
O6 Zn1 N1 C8 120.6(4) 2_755 . . . ?
O3 Zn1 N1 C9 -175.2(4) . . . . ?
O4 Zn1 N1 C9 68.0(4) . . . . ?
O6 Zn1 N1 C9 -51.7(4) 2_755 . . . ?
O5 Zn2 N3 C18 -12.3(4) . . . . ?
O2 Zn2 N3 C18 -132.0(4) 2_765 . . . ?
O1 Zn2 N3 C18 107.0(4) 1_655 . . . ?
O5 Zn2 N3 C19 162.0(4) . . . . ?
O2 Zn2 N3 C19 42.3(4) 2_765 . . . ?
O1 Zn2 N3 C19 -78.7(4) 1_655 . . . ?
C19 N3 C18 N4 -0.5(5) . . . . ?
Zn2 N3 C18 N4 174.7(3) . . . . ?
C20 N4 C18 N3 -0.2(5) . . . . ?
C17 N4 C18 N3 -174.5(4) . . . . ?
C9 N1 C8 N2 -0.1(5) . . . . ?
Zn1 N1 C8 N2 -173.6(3) . . . . ?
C10 N2 C8 N1 0.2(5) . . . . ?
C7 N2 C8 N1 175.0(4) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
C7 C1 C6 C5 -179.9(4) . . . . ?
C18 N4 C17 C11 95.1(5) . . . . ?
C20 N4 C17 C11 -78.2(5) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C12 C13 C14 C15 -1.8(7) . . . . ?
C13 C12 C11 C16 0.6(6) . . . . ?
C13 C12 C11 C17 -175.0(4) . . . . ?
N4 C17 C11 C16 -86.0(5) . . . . ?
N4 C17 C11 C12 89.7(5) . . . . ?
C6 C1 C2 C3 0.4(6) . . . . ?
C7 C1 C2 C3 179.2(4) . . . . ?
C18 N4 C20 C19 0.7(5) . . . . ?
C17 N4 C20 C19 175.0(4) . . . . ?
N4 C20 C19 N3 -1.0(5) . . . . ?
C18 N3 C19 C20 1.0(5) . . . . ?
Zn2 N3 C19 C20 -174.3(3) . . . . ?
C12 C11 C16 C15 -0.5(7) . . . . ?
C17 C11 C16 C15 175.2(4) . . . . ?
C8 N2 C7 C1 -95.7(5) . . . . ?
C10 N2 C7 C1 78.1(6) . . . . ?
C2 C1 C7 N2 -95.5(5) . . . . ?
C6 C1 C7 N2 83.4(5) . . . . ?
C11 C16 C15 C14 -0.8(7) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C5 C4 C3 C2 0.0(7) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C1 C6 C5 C4 1.2(7) . . . . ?
C8 N1 C9 C10 -0.1(5) . . . . ?
Zn1 N1 C9 C10 173.5(3) . . . . ?
N1 C9 C10 N2 0.2(6) . . . . ?
C8 N2 C10 C9 -0.3(6) . . . . ?
C7 N2 C10 C9 -175.0(4) . . . . ?
O8 P3 O9 Zn4 59.3(3) . . . . ?
O7 P3 O9 Zn4 -70.8(3) . . . . ?
O10 Zn4 O9 P3 -132.4(3) . . . . ?
O7 Zn4 O9 P3 112.2(3) 2_576 . . . ?
N7 Zn4 O9 P3 -10.7(3) . . . . ?
O10 P4 O11 Zn3 -171.4(3) . . . . ?
O12 P4 O11 Zn3 59.3(3) . . . . ?
O8 Zn3 O11 P4 144.1(3) 2_676 . . . ?
O12 Zn3 O11 P4 -104.4(3) 2_666 . . . ?
N5 Zn3 O11 P4 18.8(3) . . . . ?
O11 P4 O10 Zn4 -25.1(5) . . . . ?
O12 P4 O10 Zn4 104.6(4) . . . . ?
O9 Zn4 O10 P4 162.0(4) . . . . ?
O7 Zn4 O10 P4 -84.5(4) 2_576 . . . ?
N7 Zn4 O10 P4 38.2(4) . . . . ?
O8 Zn3 N5 C28 10.3(4) 2_676 . . . ?
O12 Zn3 N5 C28 -111.6(4) 2_666 . . . ?
O11 Zn3 N5 C28 129.6(4) . . . . ?
O8 Zn3 N5 C29 -160.7(4) 2_676 . . . ?
O12 Zn3 N5 C29 77.4(4) 2_666 . . . ?
O11 Zn3 N5 C29 -41.4(4) . . . . ?
O10 Zn4 N7 C38 -3.0(4) . . . . ?
O9 Zn4 N7 C38 -118.3(4) . . . . ?
O7 Zn4 N7 C38 119.8(4) 2_576 . . . ?
O10 Zn4 N7 C40 -174.5(4) . . . . ?
O9 Zn4 N7 C40 70.3(4) . . . . ?
O7 Zn4 N7 C40 -51.6(4) 2_576 . . . ?
C28 N6 C27 C21 -92.9(5) . . . . ?
C30 N6 C27 C21 79.9(5) . . . . ?
C40 N7 C38 N8 0.0(5) . . . . ?
Zn4 N7 C38 N8 -172.9(3) . . . . ?
C39 N8 C38 N7 0.5(5) . . . . ?
C37 N8 C38 N7 174.6(4) . . . . ?
C30 N6 C28 N5 0.1(5) . . . . ?
C27 N6 C28 N5 174.0(4) . . . . ?
C29 N5 C28 N6 0.5(5) . . . . ?
Zn3 N5 C28 N6 -172.0(3) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C37 C31 C36 C35 178.2(4) . . . . ?
C38 N8 C37 C31 -98.0(5) . . . . ?
C39 N8 C37 C31 75.0(5) . . . . ?
C32 C31 C37 N8 72.3(5) . . . . ?
C36 C31 C37 N8 -106.9(4) . . . . ?
N6 C27 C21 C22 90.3(5) . . . . ?
N6 C27 C21 C26 -86.6(5) . . . . ?
C38 N7 C40 C39 -0.6(5) . . . . ?
Zn4 N7 C40 C39 172.2(3) . . . . ?
C26 C21 C22 C23 1.1(7) . . . . ?
C27 C21 C22 C23 -175.9(4) . . . . ?
C34 C33 C32 C31 -0.4(7) . . . . ?
C36 C31 C32 C33 1.3(7) . . . . ?
C37 C31 C32 C33 -177.8(4) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?
C22 C21 C26 C25 -0.6(7) . . . . ?
C27 C21 C26 C25 176.3(4) . . . . ?
C31 C36 C35 C34 -0.5(7) . . . . ?
C28 N5 C29 C30 -1.0(5) . . . . ?
Zn3 N5 C29 C30 171.8(3) . . . . ?
N7 C40 C39 N8 0.9(5) . . . . ?
C38 N8 C39 C40 -0.8(5) . . . . ?
C37 N8 C39 C40 -174.9(4) . . . . ?
C36 C35 C34 C33 1.4(7) . . . . ?
C32 C33 C34 C35 -1.0(7) . . . . ?
C21 C26 C25 C24 -0.9(7) . . . . ?
C26 C25 C24 C23 1.9(7) . . . . ?
C22 C23 C24 C25 -1.4(7) . . . . ?
N5 C29 C30 N6 1.1(5) . . . . ?
C28 N6 C30 C29 -0.7(5) . . . . ?
C27 N6 C30 C29 -174.6(4) . . . . ?
O3 P1 O1 Zn2 -93.2(3) . . . 1_455 ?
O2 P1 O1 Zn2 35.8(3) . . . 1_455 ?
O3 P1 O2 Zn2 -174.8(3) . . . 2_765 ?
O1 P1 O2 Zn2 55.7(4) . . . 2_765 ?
O5 P2 O6 Zn1 -150.9(2) . . . 2_755 ?
O4 P2 O6 Zn1 -21.1(3) . . . 2_755 ?
O8 P3 O7 Zn4 -150.5(2) . . . 2_576 ?
O9 P3 O7 Zn4 -21.2(3) . . . 2_576 ?
O7 P3 O8 Zn3 -7.7(5) . . . 2_676 ?
O9 P3 O8 Zn3 -137.7(4) . . . 2_676 ?
O10 P4 O12 Zn3 -94.8(3) . . . 2_666 ?
O11 P4 O12 Zn3 34.2(3) . . . 2_666 ?
