#------------------------------------------------------------------------------
#$Date: 2020-08-29 04:19:52 +0300 (Sat, 29 Aug 2020) $
#$Revision: 255721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/11/7241144.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_7241144
loop_
_publ_author_name
'Li, Ting'
'Mao, Yumei'
'Qi, Yue'
'Zeng, Hongmei'
'Zou, Guohong'
'Lin, Zhien'
_publ_section_title
;
 Ionothermal synthesis of crystalline metal phosphites using
 multifunctional protic ionic liquids
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01182G
_journal_year                    2020
_chemical_formula_moiety
'0.25(C24 H36 N4 O60 P20 Zn16), 0.25(H4 O2), 2(C6 H8 N)'
_chemical_formula_sum            'C18 H29 N3 O15.5 P5 Zn4'
_chemical_formula_weight         951.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-14 deposited with the CCDC.	2020-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5880(5)
_cell_length_b                   10.6964(3)
_cell_length_c                   21.1110(9)
_cell_measurement_reflns_used    3545
_cell_measurement_temperature    296.31(10)
_cell_measurement_theta_max      71.6650
_cell_measurement_theta_min      4.2300
_cell_volume                     3294.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.31(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   63.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   66.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -19.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega    1.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega    5.00   31.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       36.5421  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   52.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  116.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   76.00  106.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0829194000
_diffrn_orient_matrix_UB_12      -0.0496179000
_diffrn_orient_matrix_UB_13      -0.0375369000
_diffrn_orient_matrix_UB_21      -0.0590535000
_diffrn_orient_matrix_UB_22      0.0062102000
_diffrn_orient_matrix_UB_23      0.0604236000
_diffrn_orient_matrix_UB_31      -0.0277587000
_diffrn_orient_matrix_UB_32      0.1350660000
_diffrn_orient_matrix_UB_33      -0.0165631000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8722
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         5.127
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.245
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.3204
_exptl_crystal_size_mid          0.1597
_exptl_crystal_size_min          0.1387
_refine_diff_density_max         1.398
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1826P)²+14.5140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2620
_reflns_number_total             3011
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01182g2.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C18 H29 N3 O15.50 P5 Zn4'
_cod_database_code               7241144
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C72  H104  N12  O62  P20  Zn16  '
_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.
;
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups, All P(H) groups
2. Others
 Fixed Sof: OW1(0.25) HW1A(0.25) HW1B(0.25) H6A(0.5) H6B(0.5) H6C(0.5)
3.a Riding coordinates:
 P3(H3), OW1(HW1A,HW1B), C6(H6A,H6B,H6C)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, 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 0.23431(15) 0.6488(2) 0.2500 0.0858(8) Uani 1 2 d S T P . .
Zn2 Zn 0.10434(9) 0.94035(13) 0.2500 0.0491(5) Uani 1 2 d S T P . .
Zn3 Zn 0.40489(7) 0.90366(9) 0.44496(5) 0.0478(4) Uani 1 1 d . . . . .
P1 P 0.0205(2) 0.6803(3) 0.2500 0.0835(15) Uani 1 2 d S T P . .
P2 P 0.2373(3) 0.8360(3) 0.3580(2) 0.1169(17) Uani 1 1 d . . . . .
P3 P 0.47437(14) 0.85838(17) 0.58546(10) 0.0477(5) Uani 1 1 d . . . . .
H3 H 0.4344 0.8806 0.6364 0.072 Uiso 1 1 d R . . . .
O1 O 0.1070(7) 0.6270(12) 0.2500 0.137(8) Uani 1 2 d S T P . .
O2 O 0.0087(6) 0.8170(7) 0.2500 0.070(3) Uani 1 2 d S T P . .
O3 O -0.0613(6) 0.6098(8) 0.2500 0.098(5) Uani 1 2 d S T P . .
O4 O 0.2771(10) 0.7416(14) 0.3235(7) 0.166(7) Uani 1 1 d . . . . .
O5 O 0.1783(6) 0.9272(8) 0.3249(4) 0.096(3) Uani 1 1 d . . . . .
O6 O 0.2805(4) 0.8862(6) 0.4143(4) 0.0692(17) Uani 1 1 d . . . . .
O7 O 0.4065(4) 0.9021(5) 0.5371(3) 0.0567(14) Uani 1 1 d . . . . .
O8 O 0.5662(4) 0.9238(5) 0.5816(3) 0.0603(15) Uani 1 1 d . . . . .
O9 O 0.4907(4) 0.7190(5) 0.5858(3) 0.0588(14) Uani 1 1 d . . . . .
OW1 O 0.156(2) 0.7500 0.5000 0.138(12) Uani 0.5 2 d S T P . .
HW1A H 0.1942 0.7946 0.5202 0.207 Uiso 0.25 1 d R . . . .
HW1B H 0.1842 0.7043 0.4735 0.207 Uiso 0.25 1 d R . . . .
N1 N 0.2830(12) 0.4745(10) 0.2500 0.085(4) Uani 1 2 d S T P . .
N2 N 0.2812(6) 0.2286(7) 0.4151(4) 0.069(2) Uani 1 1 d . . . . .
H2A H 0.3272 0.1784 0.4148 0.083 Uiso 1 1 calc R . . . .
C1 C 0.2222(10) 0.3712(14) 0.2500 0.067(3) Uani 1 2 d S T P . .
H1 H 0.1589 0.3817 0.2500 0.081 Uiso 1 2 calc RS T P . .
C2 C 0.2617(9) 0.2553(11) 0.2500 0.060(3) Uani 1 2 d S T P . .
H2 H 0.2237 0.1855 0.2500 0.072 Uiso 1 2 calc RS T P . .
C3 C 0.3534(12) 0.238(2) 0.2500 0.085(5) Uani 1 2 d S T P . .
C4 C 0.4090(13) 0.3318(19) 0.2500 0.084(5) Uani 1 2 d S T P . .
H4 H 0.4722 0.3200 0.2500 0.101 Uiso 1 2 calc RS T P . .
C5 C 0.3745(9) 0.4411(15) 0.2500 0.072(4) Uani 1 2 d S T P . .
H5 H 0.4161 0.5069 0.2500 0.087 Uiso 1 2 calc RS T P . .
C6 C 0.393(2) 0.109(3) 0.2500 0.149(13) Uani 1 2 d S T P . .
H6A H 0.3678 0.0629 0.2851 0.224 Uiso 0.5 1 d R . . A -1
H6B H 0.4581 0.1128 0.2537 0.224 Uiso 0.5 1 d R . . A -1
H6C H 0.3765 0.0676 0.2112 0.224 Uiso 0.5 1 d R . . A -1
C7 C 0.2960(7) 0.3477(10) 0.4218(6) 0.072(3) Uani 1 1 d . . . . .
H7 H 0.3554 0.3776 0.4266 0.087 Uiso 1 1 calc R . . . .
C8 C 0.2229(10) 0.4294(11) 0.4218(6) 0.086(3) Uani 1 1 d . . . . .
H8 H 0.2327 0.5149 0.4258 0.104 Uiso 1 1 calc R . . . .
C9 C 0.1363(8) 0.3840(12) 0.4158(6) 0.078(3) Uani 1 1 d . . . . .
C10 C 0.1269(8) 0.2596(13) 0.4083(7) 0.087(3) Uani 1 1 d . . . . .
H10 H 0.0687 0.2262 0.4024 0.105 Uiso 1 1 calc R . . . .
C11 C 0.1993(10) 0.1829(10) 0.4089(7) 0.090(4) Uani 1 1 d . . . . .
H11 H 0.1910 0.0971 0.4050 0.108 Uiso 1 1 calc R . . . .
C12 C 0.0527(12) 0.4672(19) 0.4157(10) 0.132(7) Uani 1 1 d . . . . .
H12A H 0.0354 0.4853 0.3727 0.199 Uiso 1 1 calc GR . . . .
H12B H 0.0664 0.5438 0.4374 0.199 Uiso 1 1 calc GR . . . .
H12C H 0.0030 0.4254 0.4367 0.199 Uiso 1 1 calc GR . . . .
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'
P P 0.2955 0.4335 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 -9 0.0324 7.0000 -0.0000 -9.0000 -0.2426 -0.9572 -0.0452
3 -6 3 0.1293 3.0000 -6.0000 3.0000 -0.0637 -0.0332 -0.9434
-3 7 -3 0.1026 -3.0000 7.0000 -3.0000 0.0140 0.0394 1.0784
-9 0 0 0.0839 -9.0000 0.0000 0.0000 0.7463 0.5315 0.2498
9 0 0 0.0567 9.0000 -0.0000 -0.0000 -0.7463 -0.5315 -0.2498
-5 0 -12 0.0709 -5.0000 0.0000 -12.0000 0.8650 -0.4298 0.3376
5 0 12 0.0775 5.0000 -0.0000 12.0000 -0.8650 0.4298 -0.3376
-2 0 14 0.0812 -2.0000 -0.0000 14.0000 -0.3597 0.9640 -0.1764
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 O4 112.5(5) . 6_556 ?
O1 Zn1 O4 112.5(5) . . ?
O1 Zn1 N1 103.7(6) . . ?
O4 Zn1 O4 105.9(12) 6_556 . ?
O4 Zn1 N1 111.3(4) 6_556 . ?
O4 Zn1 N1 111.3(4) . . ?
O3 Zn2 O2 114.3(4) 3 . ?
O3 Zn2 O5 104.7(3) 3 6_556 ?
O3 Zn2 O5 104.6(3) 3 . ?
O5 Zn2 O2 111.0(3) 6_556 . ?
O5 Zn2 O2 111.0(3) . . ?
O5 Zn2 O5 110.9(6) . 6_556 ?
O6 Zn3 O7 110.2(3) . . ?
O6 Zn3 O8 101.3(3) . 5_676 ?
O7 Zn3 O8 106.8(3) . 5_676 ?
O9 Zn3 O6 115.5(3) 4_566 . ?
O9 Zn3 O7 108.8(3) 4_566 . ?
O9 Zn3 O8 113.7(3) 4_566 5_676 ?
O1 P1 O2 121.0(7) . . ?
O1 P1 O3 123.4(7) . . ?
O3 P1 O2 115.5(6) . . ?
O4 P2 O5 118.8(7) . . ?
O4 P2 O6 121.5(6) . . ?
O6 P2 O5 113.4(4) . . ?
O7 P3 H3 102.7 . . ?
O7 P3 O8 113.8(4) . . ?
O7 P3 O9 114.6(3) . . ?
O8 P3 H3 111.9 . . ?
O9 P3 H3 104.9 . . ?
O9 P3 O8 108.5(3) . . ?
P1 O1 Zn1 148.5(9) . . ?
P1 O2 Zn2 126.7(5) . . ?
P1 O3 Zn2 141.3(7) . 3_545 ?
P2 O4 Zn1 131.4(7) . . ?
P2 O5 Zn2 140.0(5) . . ?
P2 O6 Zn3 135.9(5) . . ?
P3 O7 Zn3 133.9(4) . . ?
P3 O8 Zn3 129.6(4) . 5_676 ?
P3 O9 Zn3 124.6(4) . 4_566 ?
HW1A OW1 HW1B 109.5 . . ?
C1 N1 Zn1 120.4(12) . . ?
C5 N1 Zn1 125.8(12) . . ?
C5 N1 C1 113.8(11) . . ?
C7 N2 H2A 118.9 . . ?
C11 N2 H2A 118.9 . . ?
C11 N2 C7 122.2(9) . . ?
N1 C1 H1 121.8 . . ?
C2 C1 N1 116.3(13) . . ?
C2 C1 H1 121.8 . . ?
C1 C2 H2 118.5 . . ?
C3 C2 C1 123.0(15) . . ?
C3 C2 H2 118.5 . . ?
C2 C3 C6 121(2) . . ?
C4 C3 C2 120.8(18) . . ?
C4 C3 C6 119(2) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 C3 117.8(18) . . ?
C5 C4 H4 121.1 . . ?
N1 C5 H5 115.9 . . ?
C4 C5 N1 128.3(15) . . ?
C4 C5 H5 115.9 . . ?
C3 C6 H6A 109.2 . . ?
C3 C6 H6B 109.9 . . ?
C3 C6 H6C 109.3 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7 120.3 . . ?
N2 C7 C8 119.5(11) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(11) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C12 122.8(14) . . ?
C10 C9 C8 117.2(11) . . ?
C10 C9 C12 120.0(14) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(12) . . ?
C11 C10 H10 119.2 . . ?
N2 C11 C10 119.8(10) . . ?
N2 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 1.872(11) . ?
Zn1 O4 1.946(11) 6_556 ?
Zn1 O4 1.946(11) . ?
Zn1 N1 1.995(11) . ?
Zn2 O2 1.920(8) . ?
Zn2 O3 1.918(8) 3 ?
Zn2 O5 1.918(7) 6_556 ?
Zn2 O5 1.918(7) . ?
Zn3 O6 1.936(6) . ?
Zn3 O7 1.945(7) . ?
Zn3 O8 1.975(5) 5_676 ?
Zn3 O9 1.927(6) 4_566 ?
P1 O1 1.384(10) . ?
P1 O2 1.473(8) . ?
P1 O3 1.412(9) . ?
P2 O4 1.373(11) . ?
P2 O5 1.478(8) . ?
P2 O6 1.450(7) . ?
P3 H3 1.2472 . ?
P3 O7 1.497(7) . ?
P3 O8 1.513(6) . ?
P3 O9 1.509(6) . ?
O3 Zn2 1.918(8) 3_545 ?
O8 Zn3 1.975(5) 5_676 ?
O9 Zn3 1.927(6) 4_566 ?
OW1 HW1A 0.8497 . ?
OW1 HW1B 0.8499 . ?
N1 C1 1.42(2) . ?
N1 C5 1.38(2) . ?
N2 H2A 0.8600 . ?
N2 C7 1.300(14) . ?
N2 C11 1.297(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 C4 1.29(3) . ?
C3 C6 1.49(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.27(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9598 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.379(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.359(19) . ?
C9 C10 1.348(18) . ?
C9 C12 1.510(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.337(18) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
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
N2 H2A O8 0.86 1.90 2.761(10) 175.5 5_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
Zn1 N1 C1 C2 180.0 . . . . ?
Zn1 N1 C5 C4 180.0 . . . . ?
O1 P1 O2 Zn2 0.0 . . . . ?
O1 P1 O3 Zn2 0.0 . . . 3_545 ?
O2 P1 O1 Zn1 0.0 . . . . ?
O2 P1 O3 Zn2 180.0 . . . 3_545 ?
O3 P1 O1 Zn1 180.0 . . . . ?
O3 P1 O2 Zn2 180.0 . . . . ?
O4 Zn1 O1 P1 59.7(5) . . . . ?
O4 Zn1 O1 P1 -59.7(5) 6_556 . . . ?
O4 P2 O5 Zn2 24.4(17) . . . . ?
O4 P2 O6 Zn3 27.9(14) . . . . ?
O5 P2 O4 Zn1 -34(2) . . . . ?
O5 P2 O6 Zn3 -123.9(7) . . . . ?
O6 P2 O4 Zn1 176.0(11) . . . . ?
O6 P2 O5 Zn2 177.0(9) . . . . ?
O7 P3 O8 Zn3 31.5(7) . . . 5_676 ?
O7 P3 O9 Zn3 -24.0(6) . . . 4_566 ?
O8 P3 O7 Zn3 60.3(6) . . . . ?
O8 P3 O9 Zn3 -152.4(5) . . . 4_566 ?
O9 P3 O7 Zn3 -65.4(6) . . . . ?
O9 P3 O8 Zn3 160.4(5) . . . 5_676 ?
N1 Zn1 O1 P1 180.0 . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N2 C7 C8 C9 1(2) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C6 C3 C4 C5 180.0 . . . . ?
C7 N2 C11 C10 1(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C7 C8 C9 C12 179.7(14) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 N2 -2(2) . . . . ?
C11 N2 C7 C8 -0.7(18) . . . . ?
C12 C9 C10 C11 -179.2(15) . . . . ?
