#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:54:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179134 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/96/4309635.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_4309635
loop_
_publ_author_name
'Jian Fan'
'Brian E. Hanson'
_publ_section_title
;
Novel Zinc Phosphate Topologies Defined by Organic Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6998
_journal_page_last               7008
_journal_paper_doi               10.1021/ic050314t
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H43 N8 O13 P3 Zn2'
_chemical_formula_sum            'C36 H43 N8 O13 P3 Zn2'
_chemical_formula_weight         1019.43
_chemical_name_systematic
; 
 ? 
;
_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                102.047(8)
_cell_angle_beta                 108.580(9)
_cell_angle_gamma                99.147(8)
_cell_formula_units_Z            2
_cell_length_a                   10.3187(10)
_cell_length_b                   13.6651(14)
_cell_length_c                   16.1419(16)
_cell_measurement_reflns_used    5132
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.23
_cell_volume                     2046.6(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.74
_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    1.365
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.229
_refine_diff_density_max         2.379
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7164
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.001
_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          0.1452
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                4886
_reflns_number_total             7164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050314tsi20050301_034123_1.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               4309635
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 0.71330(5) 0.25236(4) 1.23993(4) 0.01561(17) Uani 1 1 d . . .
Zn2 Zn 0.52480(5) 0.20680(4) 0.87462(4) 0.01623(17) Uani 1 1 d . . .
P1 P 0.46310(13) 0.24439(9) 1.05976(8) 0.0155(3) Uani 1 1 d . . .
P2 P 0.48359(13) 0.41480(10) 0.80423(8) 0.0178(3) Uani 1 1 d D . .
P3 P 0.62010(13) 0.01914(9) 1.17377(8) 0.0174(3) Uani 1 1 d . . .
O1 O 0.3493(3) 0.3086(2) 1.0395(2) 0.0184(7) Uani 1 1 d . . .
H1 H 0.3605 0.3592 1.0574 0.022 Uiso 1 1 d R . .
O1W O 0.6710(3) 0.4669(3) 1.0447(2) 0.0220(8) Uani 1 1 d . . .
O2 O 0.5532(3) 0.2847(2) 1.1603(2) 0.0176(7) Uani 1 1 d . . .
O3 O 0.3811(3) 0.1329(2) 1.0331(2) 0.0178(7) Uani 1 1 d . . .
O4 O 0.5529(3) 0.2601(2) 1.0023(2) 0.0185(7) Uani 1 1 d . . .
O5 O 0.3401(3) 0.4438(3) 0.7998(2) 0.0268(8) Uani 1 1 d . . .
H5 H 0.3352 0.4633 0.8471 0.032 Uiso 1 1 d R . .
O6 O 0.4879(4) 0.4166(3) 0.7087(2) 0.0262(8) Uani 1 1 d . . .
H6 H 0.4923 0.3857 0.6741 0.031 Uiso 1 1 d RD . .
O7 O 0.6045(3) 0.4961(2) 0.8771(2) 0.0197(7) Uani 1 1 d . . .
O8 O 0.4739(4) 0.3065(3) 0.8109(2) 0.0238(8) Uani 1 1 d . . .
O9 O 0.6861(4) 0.0269(3) 1.0999(2) 0.0240(8) Uani 1 1 d . . .
O10 O 0.4618(3) 0.0199(3) 1.1342(2) 0.0263(8) Uani 1 1 d . . .
H10 H 0.4368 0.0646 1.0976 0.032 Uiso 1 1 d R . .
O11 O 0.6243(3) -0.0815(2) 1.1979(2) 0.0182(7) Uani 1 1 d . . .
O12 O 0.7026(3) 0.1141(2) 1.2536(2) 0.0198(7) Uani 1 1 d . . .
N1 N 0.8795(4) 0.3039(3) 1.2083(3) 0.0180(9) Uani 1 1 d . . .
N2 N 1.0153(4) 0.4116(3) 1.1676(3) 0.0189(9) Uani 1 1 d . . .
N3 N 0.7227(4) 0.1969(3) 0.8893(3) 0.0179(9) Uani 1 1 d . . .
N4 N 0.9340(4) 0.1705(3) 0.9550(3) 0.0179(9) Uani 1 1 d . . .
N5 N 0.7429(4) 0.3461(3) 1.3618(3) 0.0159(9) Uani 1 1 d . . .
N6 N 0.7341(4) 0.4784(3) 1.4651(3) 0.0172(9) Uani 1 1 d . . .
N7 N 0.4172(4) 0.2245(3) 0.6000(3) 0.0205(9) Uani 1 1 d . . .
H7B H 0.4586 0.2883 0.6337 0.025 Uiso 1 1 calc R . .
N8 N 0.2820(4) 0.0647(3) 0.5500(3) 0.0198(9) Uani 1 1 d . . .
C1 C 0.8865(5) 0.3814(4) 1.1728(3) 0.0163(10) Uani 1 1 d . . .
H1A H 0.8108 0.4129 1.1530 0.020 Uiso 1 1 calc R . .
C2 C 1.0481(5) 0.4937(4) 1.1244(3) 0.0208(11) Uani 1 1 d . . .
H2A H 1.1515 0.5216 1.1477 0.025 Uiso 1 1 calc R . .
H2B H 1.0054 0.5507 1.1421 0.025 Uiso 1 1 calc R . .
C3 C 0.9942(5) 0.4552(4) 1.0210(3) 0.0216(11) Uani 1 1 d . . .
H3A H 0.8946 0.4161 0.9980 0.026 Uiso 1 1 calc R . .
H3B H 1.0498 0.4078 1.0027 0.026 Uiso 1 1 calc R . .
C4 C 1.0966(5) 0.3488(4) 1.2028(3) 0.0167(10) Uani 1 1 d . . .
C5 C 1.0123(5) 0.2809(4) 1.2283(3) 0.0159(10) Uani 1 1 d . . .
C6 C 1.0599(5) 0.2027(4) 1.2636(3) 0.0212(11) Uani 1 1 d . . .
H6A H 1.0010 0.1554 1.2798 0.025 Uiso 1 1 calc R . .
C7 C 1.1962(5) 0.1973(4) 1.2741(4) 0.0252(12) Uani 1 1 d . . .
H7A H 1.2324 0.1455 1.2984 0.030 Uiso 1 1 calc R . .
C8 C 1.2831(5) 0.2670(4) 1.2494(3) 0.0222(11) Uani 1 1 d . . .
H8A H 1.3761 0.2606 1.2565 0.027 Uiso 1 1 calc R . .
C9 C 1.2354(5) 0.3450(4) 1.2147(3) 0.0208(11) Uani 1 1 d . . .
H9A H 1.2947 0.3935 1.1998 0.025 Uiso 1 1 calc R . .
C10 C 0.8062(5) 0.1725(4) 0.9579(3) 0.0172(10) Uani 1 1 d . . .
H10A H 0.7784 0.1575 1.0055 0.021 Uiso 1 1 calc R . .
C11 C 1.0511(5) 0.1487(4) 1.0216(3) 0.0199(11) Uani 1 1 d . . .
H11A H 1.0409 0.1657 1.0816 0.024 Uiso 1 1 calc R . .
H11B H 1.1403 0.1940 1.0273 0.024 Uiso 1 1 calc R . .
C12 C 1.0603(5) 0.0370(4) 0.9974(4) 0.0234(12) Uani 1 1 d . . .
H12A H 1.0611 0.0178 0.9350 0.028 Uiso 1 1 calc R . .
H12B H 1.1502 0.0304 1.0395 0.028 Uiso 1 1 calc R . .
C13 C 0.9354(5) 0.1959(4) 0.8763(3) 0.0184(11) Uani 1 1 d . . .
C14 C 1.0403(5) 0.2074(4) 0.8399(4) 0.0226(11) Uani 1 1 d . . .
H14A H 1.1304 0.1958 0.8680 0.027 Uiso 1 1 calc R . .
C15 C 1.0053(5) 0.2368(4) 0.7602(4) 0.0271(12) Uani 1 1 d . . .
H15A H 1.0743 0.2470 0.7334 0.032 Uiso 1 1 calc R . .
C16 C 0.8716(5) 0.2520(4) 0.7174(3) 0.0220(11) Uani 1 1 d . . .
H16A H 0.8519 0.2705 0.6619 0.026 Uiso 1 1 calc R . .
C17 C 0.7677(5) 0.2408(4) 0.7543(3) 0.0216(11) Uani 1 1 d . . .
H17A H 0.6776 0.2520 0.7259 0.026 Uiso 1 1 calc R . .
C18 C 0.8019(5) 0.2120(4) 0.8353(3) 0.0170(10) Uani 1 1 d . . .
C19 C 0.6797(5) 0.4208(4) 1.3767(3) 0.0176(10) Uani 1 1 d . . .
H19A H 0.6046 0.4331 1.3310 0.021 Uiso 1 1 calc R . .
C20 C 0.6861(5) 0.5661(4) 1.5051(3) 0.0176(10) Uani 1 1 d . . .
H20A H 0.6516 0.6029 1.4589 0.021 Uiso 1 1 calc R . .
H20B H 0.7667 0.6148 1.5567 0.021 Uiso 1 1 calc R . .
C21 C 0.5684(5) 0.5312(4) 1.5386(3) 0.0200(11) Uani 1 1 d . . .
H21A H 0.6001 0.4888 1.5804 0.024 Uiso 1 1 calc R . .
H21B H 0.5501 0.5927 1.5735 0.024 Uiso 1 1 calc R . .
C22 C 0.8413(5) 0.4377(4) 1.5102(3) 0.0182(11) Uani 1 1 d . . .
C23 C 0.9368(5) 0.4686(4) 1.6001(3) 0.0189(11) Uani 1 1 d . . .
H23A H 0.9320 0.5249 1.6440 0.023 Uiso 1 1 calc R . .
C24 C 1.0385(5) 0.4137(4) 1.6222(3) 0.0200(11) Uani 1 1 d . . .
H24A H 1.1060 0.4332 1.6825 0.024 Uiso 1 1 calc R . .
C25 C 1.0440(5) 0.3306(4) 1.5580(3) 0.0233(12) Uani 1 1 d . . .
H25A H 1.1152 0.2946 1.5757 0.028 Uiso 1 1 calc R . .
C26 C 0.9478(5) 0.2983(4) 1.4683(3) 0.0189(11) Uani 1 1 d . . .
H26A H 0.9513 0.2409 1.4249 0.023 Uiso 1 1 calc R . .
C27 C 0.8468(5) 0.3543(4) 1.4458(3) 0.0167(10) Uani 1 1 d . . .
C28 C 0.3286(5) 0.1558(4) 0.6149(4) 0.0224(11) Uani 1 1 d . . .
H28A H 0.3004 0.1690 0.6659 0.027 Uiso 1 1 calc R . .
C29 C 0.1856(5) -0.0281(4) 0.5475(4) 0.0243(12) Uani 1 1 d . . .
H29A H 0.217(6) -0.035(4) 0.606(4) 0.024(14) Uiso 1 1 d . . .
H29B H 0.222(6) -0.081(5) 0.521(4) 0.031(15) Uiso 1 1 d . . .
C30B C 0.037(2) -0.0089(19) 0.543(2) 0.026(9) Uani 0.28(2) 1 d P . 1
H30A H -0.0203 -0.0696 0.5505 0.032 Uiso 0.28(2) 1 calc PR . 1
H30B H 0.0493 0.0517 0.5934 0.032 Uiso 0.28(2) 1 calc PR . 1
C30A C 0.0327(8) -0.0409(7) 0.4807(8) 0.022(3) Uani 0.72(2) 1 d P . 2
H30C H 0.0348 -0.0342 0.4212 0.027 Uiso 0.72(2) 1 calc PR . 2
H30D H -0.0252 -0.1103 0.4709 0.027 Uiso 0.72(2) 1 calc PR . 2
C31 C 0.3480(5) 0.0743(4) 0.4877(3) 0.0183(11) Uani 1 1 d . . .
C32 C 0.3439(5) 0.0058(4) 0.4099(3) 0.0223(11) Uani 1 1 d . . .
H32A H 0.2839 -0.0618 0.3870 0.027 Uiso 1 1 calc R . .
C33 C 0.4301(5) 0.0400(4) 0.3676(4) 0.0241(12) Uani 1 1 d . . .
H33A H 0.4307 -0.0054 0.3145 0.029 Uiso 1 1 calc R . .
C34 C 0.5184(5) 0.1406(4) 0.4005(3) 0.0240(12) Uani 1 1 d . . .
H34A H 0.5778 0.1615 0.3697 0.029 Uiso 1 1 calc R . .
C35 C 0.5190(5) 0.2088(4) 0.4768(3) 0.0219(11) Uani 1 1 d . . .
H35A H 0.5777 0.2768 0.4988 0.026 Uiso 1 1 calc R . .
C36 C 0.4319(5) 0.1759(4) 0.5211(3) 0.0193(11) Uani 1 1 d . . .
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
O2 Zn1 O12 120.34(14) . . ?
O2 Zn1 N1 107.07(15) . . ?
O12 Zn1 N1 112.37(15) . . ?
O2 Zn1 N5 102.38(14) . . ?
O12 Zn1 N5 107.02(14) . . ?
N1 Zn1 N5 106.41(16) . . ?
O8 Zn2 O4 109.96(14) . . ?
O8 Zn2 O11 103.34(14) . 2_657 ?
O4 Zn2 O11 118.43(13) . 2_657 ?
O8 Zn2 N3 110.43(15) . . ?
O4 Zn2 N3 98.67(15) . . ?
O11 Zn2 N3 116.09(14) 2_657 . ?
O2 P1 O3 112.81(19) . . ?
O2 P1 O4 110.41(18) . . ?
O3 P1 O4 111.71(18) . . ?
O2 P1 O1 107.64(18) . . ?
O3 P1 O1 105.71(18) . . ?
O4 P1 O1 108.28(18) . . ?
O8 P2 O7 116.4(2) . . ?
O8 P2 O6 108.05(19) . . ?
O7 P2 O6 109.8(2) . . ?
O8 P2 O5 109.1(2) . . ?
O7 P2 O5 109.92(19) . . ?
O6 P2 O5 102.71(19) . . ?
O11 P3 O12 113.80(19) . . ?
O11 P3 O10 106.40(19) . . ?
O12 P3 O10 111.0(2) . . ?
O11 P3 O9 111.19(18) . . ?
O12 P3 O9 105.48(19) . . ?
O10 P3 O9 109.0(2) . . ?
P1 O1 H1 125.4 . . ?
P1 O2 Zn1 135.09(19) . . ?
P1 O4 Zn2 134.3(2) . . ?
P2 O5 H5 113.7 . . ?
P2 O6 H6 138.4 . . ?
P2 O8 Zn2 152.6(2) . . ?
P3 O10 H10 117.9 . . ?
P3 O11 Zn2 120.85(19) . 2_657 ?
P3 O12 Zn1 121.67(19) . . ?
C1 N1 C5 106.2(4) . . ?
C1 N1 Zn1 121.9(3) . . ?
C5 N1 Zn1 131.3(3) . . ?
C1 N2 C4 107.4(4) . . ?
C1 N2 C2 122.7(4) . . ?
C4 N2 C2 129.8(4) . . ?
C10 N3 C18 105.0(4) . . ?
C10 N3 Zn2 123.6(3) . . ?
C18 N3 Zn2 131.5(3) . . ?
C10 N4 C13 106.4(4) . . ?
C10 N4 C11 127.5(4) . . ?
C13 N4 C11 126.1(4) . . ?
C19 N5 C27 106.1(4) . . ?
C19 N5 Zn1 126.3(3) . . ?
C27 N5 Zn1 127.1(3) . . ?
C19 N6 C22 106.8(4) . . ?
C19 N6 C20 126.4(4) . . ?
C22 N6 C20 126.7(4) . . ?
C28 N7 C36 105.9(4) . . ?
C28 N7 H7B 127.1 . . ?
C36 N7 H7B 127.1 . . ?
C28 N8 C31 106.9(4) . . ?
C28 N8 C29 126.6(4) . . ?
C31 N8 C29 126.5(4) . . ?
N1 C1 N2 111.9(4) . . ?
N1 C1 H1A 124.1 . . ?
N2 C1 H1A 124.1 . . ?
N2 C2 C3 112.9(4) . . ?
N2 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C3 111.1(5) . 2_767 ?
C2 C3 H3A 109.4 . . ?
C3 C3 H3A 109.4 2_767 . ?
C2 C3 H3B 109.4 . . ?
C3 C3 H3B 109.4 2_767 . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C5 106.4(4) . . ?
N2 C4 C9 132.2(4) . . ?
C5 C4 C9 121.4(5) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 N1 108.2(4) . . ?
C6 C5 N1 129.9(4) . . ?
C7 C6 C5 117.0(5) . . ?
C7 C6 H6A 121.5 . . ?
C5 C6 H6A 121.5 . . ?
C6 C7 C8 121.4(5) . . ?
C6 C7 H7A 119.3 . . ?
C8 C7 H7A 119.3 . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C4 116.9(5) . . ?
C8 C9 H9A 121.5 . . ?
C4 C9 H9A 121.5 . . ?
N3 C10 N4 114.2(4) . . ?
N3 C10 H10A 122.9 . . ?
N4 C10 H10A 122.9 . . ?
N4 C11 C12 113.5(4) . . ?
N4 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N4 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C12 C12 C11 112.9(5) 2_757 . ?
C12 C12 H12A 109.0 2_757 . ?
C11 C12 H12A 109.0 . . ?
C12 C12 H12B 109.0 2_757 . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 131.6(5) . . ?
N4 C13 C18 105.7(4) . . ?
C14 C13 C18 122.8(5) . . ?
C15 C14 C13 115.7(5) . . ?
C15 C14 H14A 122.1 . . ?
C13 C14 H14A 122.1 . . ?
C14 C15 C16 122.4(5) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C16 C17 C18 116.8(5) . . ?
C16 C17 H17A 121.6 . . ?
C18 C17 H17A 121.6 . . ?
N3 C18 C17 130.4(4) . . ?
N3 C18 C13 108.8(4) . . ?
C17 C18 C13 120.8(4) . . ?
N5 C19 N6 112.4(4) . . ?
N5 C19 H19A 123.8 . . ?
N6 C19 H19A 123.8 . . ?
N6 C20 C21 111.9(4) . . ?
N6 C20 H20A 109.2 . . ?
C21 C20 H20A 109.2 . . ?
N6 C20 H20B 109.2 . . ?
C21 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C21 C21 C20 112.9(5) 2_668 . ?
C21 C21 H21A 109.0 2_668 . ?
C20 C21 H21A 109.0 . . ?
C21 C21 H21B 109.0 2_668 . ?
C20 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N6 C22 C27 106.6(4) . . ?
N6 C22 C23 131.7(4) . . ?
C27 C22 C23 121.6(4) . . ?
C24 C23 C22 117.1(5) . . ?
C24 C23 H23A 121.5 . . ?
C22 C23 H23A 121.5 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C26 122.0(5) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 H26A 121.7 . . ?
C25 C26 H26A 121.7 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 N5 130.6(4) . . ?
C22 C27 N5 108.0(4) . . ?
N7 C28 N8 112.9(4) . . ?
N7 C28 H28A 123.6 . . ?
N8 C28 H28A 123.6 . . ?
N8 C29 C30A 111.5(5) . . ?
N8 C29 C30B 112.0(8) . . ?
C30A C29 C30B 36.9(10) . . ?
N8 C29 H29A 106(3) . . ?
C30A C29 H29A 130(3) . . ?
C30B C29 H29A 98(3) . . ?
N8 C29 H29B 101(3) . . ?
C30A C29 H29B 107(4) . . ?
C30B C29 H29B 138(4) . . ?
H29A C29 H29B 97(4) . . ?
C30B C30B C29 110(3) 2_556 . ?
C30B C30B H30A 109.6 2_556 . ?
C29 C30B H30A 109.6 . . ?
C30B C30B H30B 109.6 2_556 . ?
C29 C30B H30B 109.6 . . ?
H30A C30B H30B 108.1 . . ?
C30A C30A C29 110.1(10) 2_556 . ?
C30A C30A H30C 109.6 2_556 . ?
C29 C30A H30C 109.6 . . ?
C30A C30A H30D 109.6 2_556 . ?
C29 C30A H30D 109.6 . . ?
H30C C30A H30D 108.2 . . ?
C32 C31 N8 132.6(5) . . ?
C32 C31 C36 122.7(4) . . ?
N8 C31 C36 104.7(4) . . ?
C33 C32 C31 116.8(5) . . ?
C33 C32 H32A 121.6 . . ?
C31 C32 H32A 121.6 . . ?
C32 C33 C34 122.0(5) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 118.6(5) . . ?
C34 C35 H35A 120.7 . . ?
C36 C35 H35A 120.7 . . ?
N7 C36 C35 130.9(5) . . ?
N7 C36 C31 109.7(4) . . ?
C35 C36 C31 119.2(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.921(3) . ?
Zn1 O12 1.937(3) . ?
Zn1 N1 2.006(4) . ?
Zn1 N5 2.010(4) . ?
Zn2 O8 1.912(3) . ?
Zn2 O4 1.947(3) . ?
Zn2 O11 1.962(3) 2_657 ?
Zn2 N3 2.010(4) . ?
P1 O2 1.518(3) . ?
P1 O3 1.519(3) . ?
P1 O4 1.527(3) . ?
P1 O1 1.568(3) . ?
P2 O8 1.497(3) . ?
P2 O7 1.501(4) . ?
P2 O6 1.562(3) . ?
P2 O5 1.576(3) . ?
P3 O11 1.509(3) . ?
P3 O12 1.524(3) . ?
P3 O10 1.555(3) . ?
P3 O9 1.563(3) . ?
O1 H1 0.6666 . ?
O5 H5 0.7755 . ?
O6 H6 0.6447 . ?
O10 H10 0.9449 . ?
O11 Zn2 1.962(3) 2_657 ?
N1 C1 1.308(6) . ?
N1 C5 1.407(6) . ?
N2 C1 1.361(6) . ?
N2 C4 1.375(6) . ?
N2 C2 1.488(6) . ?
N3 C10 1.310(6) . ?
N3 C18 1.395(6) . ?
N4 C10 1.338(6) . ?
N4 C13 1.389(6) . ?
N4 C11 1.458(6) . ?
N5 C19 1.318(6) . ?
N5 C27 1.404(6) . ?
N6 C19 1.359(6) . ?
N6 C22 1.383(6) . ?
N6 C20 1.472(6) . ?
N7 C28 1.318(6) . ?
N7 C36 1.373(6) . ?
N7 H7B 0.8800 . ?
N8 C28 1.350(6) . ?
N8 C31 1.398(6) . ?
N8 C29 1.467(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.523(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.527(10) 2_767 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(6) . ?
C4 C9 1.394(7) . ?
C5 C6 1.397(7) . ?
C6 C7 1.378(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(7) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.521(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C12 1.509(10) 2_757 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(7) . ?
C13 C18 1.399(7) . ?
C14 C15 1.383(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.403(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(7) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.529(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C21 1.525(10) 2_668 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.396(7) . ?
C22 C23 1.399(7) . ?
C23 C24 1.385(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.390(7) . ?
C26 H26A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30A 1.560(10) . ?
C29 C30B 1.58(2) . ?
C29 H29A 0.93(5) . ?
C29 H29B 0.95(6) . ?
C30B C30B 1.45(6) 2_556 ?
C30B H30A 0.9900 . ?
C30B H30B 0.9900 . ?
C30A C30A 1.52(2) 2_556 ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31 C32 1.385(7) . ?
C31 C36 1.406(7) . ?
C32 C33 1.364(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.411(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(7) . ?
C35 H35A 0.9500 . ?
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
O3 P1 O2 Zn1 64.8(3) . . . . ?
O4 P1 O2 Zn1 -60.9(3) . . . . ?
O1 P1 O2 Zn1 -178.9(2) . . . . ?
O12 Zn1 O2 P1 -58.3(3) . . . . ?
N1 Zn1 O2 P1 71.6(3) . . . . ?
N5 Zn1 O2 P1 -176.7(3) . . . . ?
O2 P1 O4 Zn2 165.6(2) . . . . ?
O3 P1 O4 Zn2 39.2(3) . . . . ?
O1 P1 O4 Zn2 -76.8(3) . . . . ?
O8 Zn2 O4 P1 99.9(3) . . . . ?
O11 Zn2 O4 P1 -18.5(3) 2_657 . . . ?
N3 Zn2 O4 P1 -144.5(3) . . . . ?
O7 P2 O8 Zn2 13.7(6) . . . . ?
O6 P2 O8 Zn2 137.7(5) . . . . ?
O5 P2 O8 Zn2 -111.4(5) . . . . ?
O4 Zn2 O8 P2 36.6(5) . . . . ?
O11 Zn2 O8 P2 163.9(5) 2_657 . . . ?
N3 Zn2 O8 P2 -71.3(5) . . . . ?
O12 P3 O11 Zn2 156.11(19) . . . 2_657 ?
O10 P3 O11 Zn2 33.5(3) . . . 2_657 ?
O9 P3 O11 Zn2 -85.0(2) . . . 2_657 ?
O11 P3 O12 Zn1 179.98(18) . . . . ?
O10 P3 O12 Zn1 -60.0(3) . . . . ?
O9 P3 O12 Zn1 57.8(3) . . . . ?
O2 Zn1 O12 P3 36.6(3) . . . . ?
N1 Zn1 O12 P3 -90.9(2) . . . . ?
N5 Zn1 O12 P3 152.6(2) . . . . ?
O2 Zn1 N1 C1 27.2(4) . . . . ?
O12 Zn1 N1 C1 161.4(3) . . . . ?
N5 Zn1 N1 C1 -81.7(4) . . . . ?
O2 Zn1 N1 C5 -163.0(4) . . . . ?
O12 Zn1 N1 C5 -28.7(4) . . . . ?
N5 Zn1 N1 C5 88.1(4) . . . . ?
O8 Zn2 N3 C10 150.0(4) . . . . ?
O4 Zn2 N3 C10 34.8(4) . . . . ?
O11 Zn2 N3 C10 -92.8(4) 2_657 . . . ?
O8 Zn2 N3 C18 -30.2(4) . . . . ?
O4 Zn2 N3 C18 -145.3(4) . . . . ?
O11 Zn2 N3 C18 87.0(4) 2_657 . . . ?
O2 Zn1 N5 C19 -9.5(4) . . . . ?
O12 Zn1 N5 C19 -136.9(4) . . . . ?
N1 Zn1 N5 C19 102.7(4) . . . . ?
O2 Zn1 N5 C27 179.6(4) . . . . ?
O12 Zn1 N5 C27 52.1(4) . . . . ?
N1 Zn1 N5 C27 -68.2(4) . . . . ?
C5 N1 C1 N2 0.1(5) . . . . ?
Zn1 N1 C1 N2 172.2(3) . . . . ?
C4 N2 C1 N1 -0.3(5) . . . . ?
C2 N2 C1 N1 176.0(4) . . . . ?
C1 N2 C2 C3 -80.0(6) . . . . ?
C4 N2 C2 C3 95.3(6) . . . . ?
N2 C2 C3 C3 169.6(5) . . . 2_767 ?
C1 N2 C4 C5 0.3(5) . . . . ?
C2 N2 C4 C5 -175.6(4) . . . . ?
C1 N2 C4 C9 -179.7(5) . . . . ?
C2 N2 C4 C9 4.4(8) . . . . ?
N2 C4 C5 C6 177.3(4) . . . . ?
C9 C4 C5 C6 -2.7(7) . . . . ?
N2 C4 C5 N1 -0.2(5) . . . . ?
C9 C4 C5 N1 179.8(4) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
Zn1 N1 C5 C4 -171.0(3) . . . . ?
C1 N1 C5 C6 -177.2(5) . . . . ?
Zn1 N1 C5 C6 11.8(7) . . . . ?
C4 C5 C6 C7 1.4(7) . . . . ?
N1 C5 C6 C7 178.4(5) . . . . ?
C5 C6 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 C9 0.9(8) . . . . ?
C7 C8 C9 C4 -2.0(7) . . . . ?
N2 C4 C9 C8 -177.1(5) . . . . ?
C5 C4 C9 C8 2.9(7) . . . . ?
C18 N3 C10 N4 0.4(5) . . . . ?
Zn2 N3 C10 N4 -179.7(3) . . . . ?
C13 N4 C10 N3 -0.2(6) . . . . ?
C11 N4 C10 N3 178.5(4) . . . . ?
C10 N4 C11 C12 96.2(6) . . . . ?
C13 N4 C11 C12 -85.4(6) . . . . ?
N4 C11 C12 C12 -68.2(7) . . . 2_757 ?
C10 N4 C13 C14 178.7(5) . . . . ?
C11 N4 C13 C14 0.0(8) . . . . ?
C10 N4 C13 C18 -0.1(5) . . . . ?
C11 N4 C13 C18 -178.8(4) . . . . ?
N4 C13 C14 C15 -178.1(5) . . . . ?
C18 C13 C14 C15 0.5(7) . . . . ?
C13 C14 C15 C16 -1.3(8) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C10 N3 C18 C17 -178.9(5) . . . . ?
Zn2 N3 C18 C17 1.2(8) . . . . ?
C10 N3 C18 C13 -0.4(5) . . . . ?
Zn2 N3 C18 C13 179.7(3) . . . . ?
C16 C17 C18 N3 178.5(5) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
N4 C13 C18 N3 0.3(5) . . . . ?
C14 C13 C18 N3 -178.6(4) . . . . ?
N4 C13 C18 C17 179.0(4) . . . . ?
C14 C13 C18 C17 0.1(7) . . . . ?
C27 N5 C19 N6 -0.1(5) . . . . ?
Zn1 N5 C19 N6 -172.6(3) . . . . ?
C22 N6 C19 N5 0.4(5) . . . . ?
C20 N6 C19 N5 -178.6(4) . . . . ?
C19 N6 C20 C21 88.4(5) . . . . ?
C22 N6 C20 C21 -90.3(5) . . . . ?
N6 C20 C21 C21 -67.6(6) . . . 2_668 ?
C19 N6 C22 C27 -0.5(5) . . . . ?
C20 N6 C22 C27 178.5(4) . . . . ?
C19 N6 C22 C23 176.6(5) . . . . ?
C20 N6 C22 C23 -4.4(8) . . . . ?
N6 C22 C23 C24 -175.9(5) . . . . ?
C27 C22 C23 C24 0.9(7) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C25 C26 C27 C22 -0.8(7) . . . . ?
C25 C26 C27 N5 175.5(5) . . . . ?
N6 C22 C27 C26 177.5(4) . . . . ?
C23 C22 C27 C26 0.0(7) . . . . ?
N6 C22 C27 N5 0.5(5) . . . . ?
C23 C22 C27 N5 -177.0(4) . . . . ?
C19 N5 C27 C26 -176.9(5) . . . . ?
Zn1 N5 C27 C26 -4.5(7) . . . . ?
C19 N5 C27 C22 -0.2(5) . . . . ?
Zn1 N5 C27 C22 172.2(3) . . . . ?
C36 N7 C28 N8 -0.7(5) . . . . ?
C31 N8 C28 N7 0.9(5) . . . . ?
C29 N8 C28 N7 178.4(4) . . . . ?
C28 N8 C29 C30A 101.3(7) . . . . ?
C31 N8 C29 C30A -81.7(7) . . . . ?
C28 N8 C29 C30B 61.4(15) . . . . ?
C31 N8 C29 C30B -121.5(15) . . . . ?
N8 C29 C30B C30B 67(3) . . . 2_556 ?
C30A C29 C30B C30B -29.5(19) . . . 2_556 ?
N8 C29 C30A C30A -70.6(11) . . . 2_556 ?
C30B C29 C30A C30A 27.8(13) . . . 2_556 ?
C28 N8 C31 C32 177.9(5) . . . . ?
C29 N8 C31 C32 0.4(8) . . . . ?
C28 N8 C31 C36 -0.7(5) . . . . ?
C29 N8 C31 C36 -178.2(4) . . . . ?
N8 C31 C32 C33 -176.0(5) . . . . ?
C36 C31 C32 C33 2.4(7) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 0.6(7) . . . . ?
C28 N7 C36 C35 -175.0(5) . . . . ?
C28 N7 C36 C31 0.2(5) . . . . ?
C34 C35 C36 N7 175.8(5) . . . . ?
C34 C35 C36 C31 1.0(7) . . . . ?
C32 C31 C36 N7 -178.4(4) . . . . ?
N8 C31 C36 N7 0.4(5) . . . . ?
C32 C31 C36 C35 -2.6(7) . . . . ?
N8 C31 C36 C35 176.2(4) . . . . ?
