#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302199.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_4302199
loop_
_publ_author_name
'Lei Liu'
'Stanislav Ferdov'
'Cristina Coelho'
'Ying Kong'
'Luís Mafra'
'Jin P. Li'
'Jin X. Dong'
'Uwe Kolitsch'
'Rute A. Sá Ferreira'
'Ekkehart Tillmanns'
'João Rocha'
'Zhi Lin'
_publ_section_title
;
New Crystalline Layered Zinc Phosphate with 10-Membered-Ring Channels
Perpendicular to Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4598
_journal_page_last               4600
_journal_paper_doi               10.1021/ic900107p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 H29 N4 O31.5 P8 Zn7'
_chemical_formula_weight         1438.74
_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                98.220(4)
_cell_angle_beta                 91.580(4)
_cell_angle_gamma                95.350(4)
_cell_formula_units_Z            2
_cell_length_a                   9.962(4)
_cell_length_b                   12.994(4)
_cell_length_c                   21.134(4)
_cell_measurement_reflns_used    7851
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.63
_cell_volume                     2693.5(15)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Smart'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37091
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.9053
_exptl_absorpt_correction_T_min  0.7284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.319
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0564
_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)+(0.0800P)²+15.0807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                6270
_reflns_number_total             8736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900107p_si_002.cif
_cod_data_source_block           znpo
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C12 H29 N4 O31.50 P8 Zn7'
_cod_database_code               4302199
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 0.18802(8) 0.99998(7) 0.70659(4) 0.0171(2) Uani 1 1 d . . .
Zn2 Zn -0.34607(8) 0.93114(7) 0.54558(4) 0.0175(2) Uani 1 1 d . . .
Zn3 Zn 0.11353(8) 0.89122(6) 0.50383(4) 0.0151(2) Uani 1 1 d . . .
Zn4 Zn -0.04204(8) 0.74127(6) 0.60844(4) 0.0156(2) Uani 1 1 d . . .
Zn5 Zn 0.34909(8) 0.71487(7) 0.60634(4) 0.0219(2) Uani 1 1 d . . .
Zn6 Zn 0.33426(10) 1.10231(9) 0.98423(4) 0.0335(3) Uani 1 1 d . . .
Zn7 Zn 0.14856(10) 0.83930(8) 0.86159(4) 0.0319(3) Uani 1 1 d . . .
P1 P 0.35797(18) 0.97428(14) 0.58651(8) 0.0148(4) Uani 1 1 d . . .
P2 P -0.05672(18) 0.98459(14) 0.60979(8) 0.0138(4) Uani 1 1 d . . .
P3 P 0.1792(2) 1.09051(19) 0.84822(10) 0.0290(5) Uani 1 1 d . . .
P4 P 0.1796(2) 0.75734(16) 0.72449(9) 0.0223(4) Uani 1 1 d . . .
P5 P 0.13325(19) 0.64175(15) 0.49900(9) 0.0192(4) Uani 1 1 d . . .
P6 P -0.3544(2) 0.68810(17) 0.56988(11) 0.0266(5) Uani 1 1 d . . .
P7 P 0.3508(2) 0.8547(2) 0.98322(11) 0.0351(6) Uani 1 1 d . . .
P8A P 0.0887(6) 1.2311(6) 1.0415(3) 0.0435(12) Uani 0.498(6) 1 d PD . .
P8B P 0.0626(6) 1.1698(6) 1.0340(3) 0.0435(12) Uani 0.502(6) 1 d PD . .
O1 O -0.2078(5) 0.9663(4) 0.6143(2) 0.0236(12) Uani 1 1 d . . .
O2 O 0.2766(5) 0.9937(4) 0.5249(2) 0.0175(11) Uani 1 1 d . . .
O3 O -0.0016(5) 0.8801(4) 0.5773(2) 0.0194(11) Uani 1 1 d . . .
O4 O 0.0065(5) 1.0129(4) 0.6775(2) 0.0188(11) Uani 1 1 d . . .
O5 O -0.0137(5) 1.0697(4) 0.5673(2) 0.0175(11) Uani 1 1 d . . .
O6 O 0.5069(5) 1.0071(4) 0.5783(2) 0.0236(12) Uani 1 1 d . . .
O7 O 0.3124(5) 1.0446(4) 0.6437(2) 0.0198(11) Uani 1 1 d . . .
O8 O 0.2256(6) 1.1061(4) 0.7819(2) 0.0267(12) Uani 1 1 d . . .
O9 O 0.2418(6) 0.8729(4) 0.7344(3) 0.0338(14) Uani 1 1 d . . .
O10 O 0.1642(6) 0.7220(5) 0.7905(3) 0.0352(14) Uani 1 1 d . . .
O11 O 0.0106(5) 0.6339(4) 0.5409(2) 0.0265(12) Uani 1 1 d . . .
O12 O 0.0754(7) 1.1754(6) 0.8631(3) 0.0484(17) Uani 1 1 d . . .
H1 H 0.0452 1.1725 0.8996 0.073 Uiso 1 1 calc R . .
O13 O 0.2973(6) 1.1155(5) 0.8963(3) 0.0423(16) Uani 1 1 d . . .
O14 O 0.1050(6) 0.9817(5) 0.8499(3) 0.0406(15) Uani 1 1 d . . .
O15 O 0.0401(6) 0.7423(5) 0.6909(2) 0.0359(15) Uani 1 1 d . . .
O16 O 0.3270(6) 0.8573(4) 0.5927(3) 0.0299(13) Uani 1 1 d . . .
O17 O -0.3670(6) 0.7776(4) 0.5307(3) 0.0332(14) Uani 1 1 d . . .
O18 O 0.2760(6) 0.6886(5) 0.6878(3) 0.0404(15) Uani 1 1 d . . .
O19 O 0.1465(5) 0.7453(4) 0.4712(2) 0.0240(12) Uani 1 1 d . . .
O20 O 0.2594(6) 0.6204(4) 0.5340(3) 0.0380(15) Uani 1 1 d . . .
O21 O 0.1059(6) 0.5524(4) 0.4401(3) 0.0328(14) Uani 1 1 d . . .
O22 O 0.5259(6) 0.6658(5) 0.6083(3) 0.0419(16) Uani 1 1 d . . .
O23 O -0.3424(8) 0.5913(5) 0.5159(4) 0.0566(19) Uani 1 1 d D . .
H2 H -0.3343 0.5376 0.5330 0.085 Uiso 1 1 calc RD . .
O24 O -0.2303(5) 0.7009(5) 0.6142(3) 0.0376(15) Uani 1 1 d . . .
O25 O 0.2170(7) 1.1865(7) 1.0377(4) 0.067(2) Uani 1 1 d D . .
O26 O -0.0126(6) 0.7853(6) 0.9028(3) 0.0496(18) Uani 1 1 d . . .
O27A O 0.0024(10) 1.2138(9) 0.9808(4) 0.092(2) Uani 1 1 d D . .
O27B O 0.0297 1.0496 1.0233 0.092(2) Uani 0.50 1 d PD . .
O27C O 0.123(2) 1.3497(13) 1.0474(10) 0.092(2) Uani 0.50 1 d PD . .
O28 O 0.3376(7) 0.9678(6) 1.0150(3) 0.0514(18) Uani 1 1 d . . .
O29 O 0.3126(6) 0.8398(6) 0.9125(3) 0.0474(18) Uani 1 1 d . . .
O30 O 0.2549(7) 0.7772(6) 1.0195(3) 0.0532(19) Uani 1 1 d . . .
O31 O 0.5107(6) 1.1803(6) 1.0055(3) 0.0475(17) Uani 1 1 d . . .
N1 N 0.3271(16) 0.3407(12) 0.6452(7) 0.106(4) Uiso 1 1 d . . .
N4 N 0.6648(12) 0.8395(9) 0.7842(6) 0.080(3) Uiso 1 1 d . . .
N3 N 0.6408(13) 1.0355(10) 0.7987(6) 0.088(3) Uiso 1 1 d . . .
C1 C 0.5381(16) 0.9721(12) 0.8373(7) 0.083(4) Uiso 1 1 d . . .
H1A H 0.5394 1.0074 0.8821 0.099 Uiso 1 1 calc R . .
H1B H 0.4459 0.9715 0.8185 0.099 Uiso 1 1 calc R . .
C2 C 0.5710(15) 0.8626(11) 0.8369(7) 0.079(4) Uiso 1 1 d . . .
H3A H 0.4877 0.8138 0.8296 0.094 Uiso 1 1 calc R . .
H3B H 0.6142 0.8547 0.8784 0.094 Uiso 1 1 calc R . .
C3 C 0.5932(16) 0.8813(12) 0.7238(7) 0.082(4) Uiso 1 1 d . . .
H4A H 0.6362 0.8548 0.6838 0.099 Uiso 1 1 calc R . .
H4B H 0.4965 0.8546 0.7197 0.099 Uiso 1 1 calc R . .
C4 C 0.7918(17) 0.9038(13) 0.7972(8) 0.094(5) Uiso 1 1 d . . .
H6A H 0.8453 0.8756 0.8298 0.113 Uiso 1 1 calc R . .
H6B H 0.8432 0.8995 0.7577 0.113 Uiso 1 1 calc R . .
C5 C 0.6058(19) 0.9903(13) 0.7327(8) 0.100(5) Uiso 1 1 d . . .
H8A H 0.5194 1.0147 0.7195 0.120 Uiso 1 1 calc R . .
H8B H 0.6762 1.0154 0.7048 0.120 Uiso 1 1 calc R . .
C6 C 0.776(2) 1.0088(17) 0.8191(11) 0.128(7) Uiso 1 1 d . . .
H9A H 0.8476 1.0540 0.8017 0.154 Uiso 1 1 calc R . .
H9B H 0.7868 1.0218 0.8664 0.154 Uiso 1 1 calc R . .
C7 C 0.3299(16) 0.3177(13) 0.7146(7) 0.086(4) Uiso 1 1 d . . .
H10A H 0.3334 0.2419 0.7149 0.103 Uiso 1 1 calc R . .
H10B H 0.4115 0.3552 0.7381 0.103 Uiso 1 1 calc R . .
C8 C 0.2945(16) 0.4521(12) 0.6458(8) 0.085(4) Uiso 1 1 d . . .
H11A H 0.3586 0.5004 0.6753 0.102 Uiso 1 1 calc R . .
H11B H 0.3017 0.4718 0.6024 0.102 Uiso 1 1 calc R . .
C9 C 0.1634(18) 0.4586(14) 0.6661(9) 0.103(5) Uiso 1 1 d . . .
H12A H 0.1040 0.4700 0.6300 0.124 Uiso 1 1 calc R . .
H12B H 0.1620 0.5188 0.7005 0.124 Uiso 1 1 calc R . .
C10 C 0.0973(17) 0.2686(13) 0.6449(8) 0.091(4) Uiso 1 1 d . . .
H13A H 0.0890 0.2070 0.6676 0.110 Uiso 1 1 calc R . .
H13B H 0.0147 0.2669 0.6174 0.110 Uiso 1 1 calc R . .
C11 C 0.2012(19) 0.2669(15) 0.6106(9) 0.108(5) Uiso 1 1 d . . .
H14A H 0.1791 0.2899 0.5692 0.130 Uiso 1 1 calc R . .
H14B H 0.2259 0.1943 0.6016 0.130 Uiso 1 1 calc R . .
C12 C 0.2119(18) 0.3507(15) 0.7455(9) 0.109(5) Uiso 1 1 d . . .
H15A H 0.2331 0.4180 0.7740 0.131 Uiso 1 1 calc R . .
H15B H 0.1735 0.2977 0.7710 0.131 Uiso 1 1 calc R . .
N2 N 0.1129(14) 0.3626(11) 0.6900(6) 0.096(4) Uiso 1 1 d . . .
OW O 0.567(11) 0.698(8) 0.398(6) 0.74(6) Uiso 1 1 d . . .
H4 H 0.208(6) 1.321(8) 1.053(5) 0.071 Uiso 1 1 d D . .
H3 H -0.019(10) 1.081(8) 0.993(4) 0.071 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
C C 0.0033 0.0016 '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'
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
O4 Zn1 O9 122.6(2) . . ?
O4 Zn1 O7 108.8(2) . . ?
O9 Zn1 O7 109.6(2) . . ?
O4 Zn1 O8 105.9(2) . . ?
O9 Zn1 O8 104.1(2) . . ?
O7 Zn1 O8 104.3(2) . . ?
O6 Zn2 O1 103.0(2) 1_455 . ?
O6 Zn2 O17 120.1(2) 1_455 . ?
O1 Zn2 O17 104.1(2) . . ?
O6 Zn2 O2 104.5(2) 1_455 2_576 ?
O1 Zn2 O2 104.8(2) . 2_576 ?
O17 Zn2 O2 118.3(2) . 2_576 ?
O5 Zn3 O3 111.2(2) 2_576 . ?
O5 Zn3 O19 102.1(2) 2_576 . ?
O3 Zn3 O19 104.9(2) . . ?
O5 Zn3 O2 108.5(2) 2_576 . ?
O3 Zn3 O2 113.0(2) . . ?
O19 Zn3 O2 116.6(2) . . ?
O15 Zn4 O24 107.1(3) . . ?
O15 Zn4 O11 115.5(3) . . ?
O24 Zn4 O11 102.3(3) . . ?
O15 Zn4 O3 111.1(2) . . ?
O24 Zn4 O3 113.9(2) . . ?
O11 Zn4 O3 106.7(2) . . ?
O22 Zn5 O16 120.8(3) . . ?
O22 Zn5 O18 103.9(3) . . ?
O16 Zn5 O18 110.3(2) . . ?
O22 Zn5 O20 101.7(3) . . ?
O16 Zn5 O20 107.9(2) . . ?
O18 Zn5 O20 112.1(3) . . ?
O13 Zn6 O25 108.9(3) . . ?
O13 Zn6 O31 104.7(3) . . ?
O25 Zn6 O31 101.8(3) . . ?
O13 Zn6 O28 123.2(3) . . ?
O25 Zn6 O28 108.5(3) . . ?
O31 Zn6 O28 107.6(3) . . ?
O29 Zn7 O26 112.7(3) . . ?
O29 Zn7 O14 113.1(3) . . ?
O26 Zn7 O14 102.2(3) . . ?
O29 Zn7 O10 102.6(3) . . ?
O26 Zn7 O10 100.8(3) . . ?
O14 Zn7 O10 124.9(2) . . ?
O7 P1 O6 107.7(3) . . ?
O7 P1 O16 111.9(3) . . ?
O6 P1 O16 113.9(3) . . ?
O7 P1 O2 108.5(3) . . ?
O6 P1 O2 107.8(3) . . ?
O16 P1 O2 106.8(3) . . ?
O1 P2 O4 108.5(3) . . ?
O1 P2 O5 112.9(3) . . ?
O4 P2 O5 111.3(3) . . ?
O1 P2 O3 109.1(3) . . ?
O4 P2 O3 108.6(3) . . ?
O5 P2 O3 106.4(3) . . ?
O13 P3 O8 109.9(3) . . ?
O13 P3 O14 112.5(4) . . ?
O8 P3 O14 113.0(3) . . ?
O13 P3 O12 109.0(4) . . ?
O8 P3 O12 103.3(3) . . ?
O14 P3 O12 108.6(4) . . ?
O18 P4 O15 110.9(4) . . ?
O18 P4 O10 107.5(3) . . ?
O15 P4 O10 107.6(3) . . ?
O18 P4 O9 109.5(4) . . ?
O15 P4 O9 112.8(3) . . ?
O10 P4 O9 108.4(3) . . ?
O20 P5 O11 111.1(4) . . ?
O20 P5 O19 114.0(3) . . ?
O11 P5 O19 111.5(3) . . ?
O20 P5 O21 106.9(3) . . ?
O11 P5 O21 106.7(3) . . ?
O19 P5 O21 106.2(3) . . ?
O22 P6 O24 107.7(4) 1_455 . ?
O22 P6 O17 114.0(4) 1_455 . ?
O24 P6 O17 114.8(3) . . ?
O22 P6 O23 109.3(4) 1_455 . ?
O24 P6 O23 108.3(4) . . ?
O17 P6 O23 102.4(4) . . ?
O29 P7 O31 110.9(4) . 2_677 ?
O29 P7 O28 111.4(4) . . ?
O31 P7 O28 113.0(4) 2_677 . ?
O29 P7 O30 110.8(4) . . ?
O31 P7 O30 102.5(4) 2_677 . ?
O28 P7 O30 107.8(4) . . ?
P8B P8A O26 77.4(8) . 2_577 ?
P8B P8A O25 79.8(9) . . ?
O26 P8A O25 115.4(6) 2_577 . ?
P8B P8A O27A 72.2(8) . . ?
O26 P8A O27A 112.9(6) 2_577 . ?
O25 P8A O27A 115.9(6) . . ?
P8B P8A O27C 171.3(13) . . ?
O26 P8A O27C 105.4(9) 2_577 . ?
O25 P8A O27C 105.8(10) . . ?
O27A P8A O27C 99.2(10) . . ?
P8B P8A H4 150(2) . . ?
O26 P8A H4 116(4) 2_577 . ?
O25 P8A H4 70(2) . . ?
O27A P8A H4 120(4) . . ?
O27C P8A H4 36.3(16) . . ?
P8A P8B O27A 76.4(9) . . ?
P8A P8B O26 70.8(8) . 2_577 ?
O27A P8B O26 111.9(6) . 2_577 ?
P8A P8B O25 68.9(8) . . ?
O27A P8B O25 113.0(6) . . ?
O26 P8B O25 108.1(6) 2_577 . ?
P8A P8B O27B 172.8(10) . . ?
O27A P8B O27B 109.5(6) . . ?
O26 P8B O27B 109.6(5) 2_577 . ?
O25 P8B O27B 104.5(5) . . ?
P8A P8B H3 149.8(16) . . ?
O27A P8B H3 73.4(14) . . ?
O26 P8B H3 120(4) 2_577 . ?
O25 P8B H3 125(4) . . ?
O27B P8B H3 36.5(12) . . ?
P2 O1 Zn2 128.9(3) . . ?
P1 O2 Zn3 112.3(3) . . ?
P1 O2 Zn2 127.2(3) . 2_576 ?
Zn3 O2 Zn2 116.9(2) . 2_576 ?
P2 O3 Zn3 116.6(3) . . ?
P2 O3 Zn4 123.2(3) . . ?
Zn3 O3 Zn4 120.2(3) . . ?
P2 O4 Zn1 128.4(3) . . ?
P2 O5 Zn3 128.2(3) . 2_576 ?
P1 O6 Zn2 132.8(3) . 1_655 ?
P1 O7 Zn1 125.2(3) . . ?
P3 O8 Zn1 123.0(3) . . ?
P4 O9 Zn1 133.9(3) . . ?
P4 O10 Zn7 113.8(4) . . ?
P5 O11 Zn4 127.2(3) . . ?
P3 O12 H1 109.5 . . ?
P3 O13 Zn6 137.5(4) . . ?
P3 O14 Zn7 138.7(4) . . ?
P4 O15 Zn4 140.2(4) . . ?
P1 O16 Zn5 161.9(4) . . ?
P6 O17 Zn2 137.6(4) . . ?
P4 O18 Zn5 123.4(4) . . ?
P5 O19 Zn3 134.4(3) . . ?
P5 O20 Zn5 124.0(4) . . ?
P6 O22 Zn5 130.4(4) 1_655 . ?
P6 O23 H2 109.5 . . ?
P6 O24 Zn4 136.3(4) . . ?
P8A O25 P8B 31.2(3) . . ?
P8A O25 Zn6 146.0(6) . . ?
P8B O25 Zn6 124.7(6) . . ?
P8A O26 P8B 31.7(3) 2_577 2_577 ?
P8A O26 Zn7 152.5(5) 2_577 . ?
P8B O26 Zn7 126.3(5) 2_577 . ?
P8B O27A P8A 31.5(3) . . ?
P8B O27B O27B 146.9(2) . 2_577 ?
P8B O27B H3 69(7) . . ?
O27B O27B H3 80(7) 2_577 . ?
P8A O27C H4 74(7) . . ?
P7 O28 Zn6 134.9(4) . . ?
P7 O29 Zn7 135.8(4) . . ?
P7 O31 Zn6 132.0(5) 2_677 . ?
OW N1 C8 118(4) 2_666 . ?
OW N1 C7 119(4) 2_666 . ?
C8 N1 C7 108.2(13) . . ?
OW N1 C11 98(4) 2_666 . ?
C8 N1 C11 106.9(13) . . ?
C7 N1 C11 104.9(13) . . ?
C4 N4 C2 110.8(12) . . ?
C4 N4 C3 105.5(11) . . ?
C2 N4 C3 103.5(11) . . ?
C5 N3 C6 111.2(14) . . ?
C5 N3 C1 102.9(12) . . ?
C6 N3 C1 104.7(13) . . ?
C2 C1 N3 112.0(12) . . ?
C2 C1 H1A 109.2 . . ?
N3 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N3 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 N4 107.3(12) . . ?
C1 C2 H3A 110.3 . . ?
N4 C2 H3A 110.3 . . ?
C1 C2 H3B 110.3 . . ?
N4 C2 H3B 110.3 . . ?
H3A C2 H3B 108.5 . . ?
C5 C3 N4 110.1(12) . . ?
C5 C3 H4A 109.6 . . ?
N4 C3 H4A 109.6 . . ?
C5 C3 H4B 109.6 . . ?
N4 C3 H4B 109.6 . . ?
H4A C3 H4B 108.2 . . ?
C6 C4 N4 113.3(15) . . ?
C6 C4 H6A 108.9 . . ?
N4 C4 H6A 108.9 . . ?
C6 C4 H6B 108.9 . . ?
N4 C4 H6B 108.9 . . ?
H6A C4 H6B 107.7 . . ?
C3 C5 N3 112.6(14) . . ?
C3 C5 H8A 109.1 . . ?
N3 C5 H8A 109.1 . . ?
C3 C5 H8B 109.1 . . ?
N3 C5 H8B 109.1 . . ?
H8A C5 H8B 107.8 . . ?
C4 C6 N3 110.6(16) . . ?
C4 C6 H9A 109.5 . . ?
N3 C6 H9A 109.5 . . ?
C4 C6 H9B 109.5 . . ?
N3 C6 H9B 109.5 . . ?
H9A C6 H9B 108.1 . . ?
C12 C7 N1 109.9(14) . . ?
C12 C7 H10A 109.7 . . ?
N1 C7 H10A 109.7 . . ?
C12 C7 H10B 109.7 . . ?
N1 C7 H10B 109.7 . . ?
H10A C7 H10B 108.2 . . ?
C9 C8 N1 107.9(14) . . ?
C9 C8 H11A 110.1 . . ?
N1 C8 H11A 110.1 . . ?
C9 C8 H11B 110.1 . . ?
N1 C8 H11B 110.1 . . ?
H11A C8 H11B 108.4 . . ?
C8 C9 N2 110.6(15) . . ?
C8 C9 H12A 109.5 . . ?
N2 C9 H12A 109.5 . . ?
C8 C9 H12B 109.5 . . ?
N2 C9 H12B 109.5 . . ?
H12A C9 H12B 108.1 . . ?
C11 C10 N2 108.1(15) . . ?
C11 C10 H13A 110.1 . . ?
N2 C10 H13A 110.1 . . ?
C11 C10 H13B 110.1 . . ?
N2 C10 H13B 110.1 . . ?
H13A C10 H13B 108.4 . . ?
C10 C11 N1 111.9(16) . . ?
C10 C11 H14A 109.2 . . ?
N1 C11 H14A 109.2 . . ?
C10 C11 H14B 109.2 . . ?
N1 C11 H14B 109.2 . . ?
H14A C11 H14B 107.9 . . ?
C7 C12 N2 104.6(14) . . ?
C7 C12 H15A 110.8 . . ?
N2 C12 H15A 110.8 . . ?
C7 C12 H15B 110.8 . . ?
N2 C12 H15B 110.8 . . ?
H15A C12 H15B 108.9 . . ?
C10 N2 C9 117.0(14) . . ?
C10 N2 C12 110.0(13) . . ?
C9 N2 C12 105.9(13) . . ?
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 O4 1.924(5) . ?
Zn1 O9 1.946(5) . ?
Zn1 O7 1.954(5) . ?
Zn1 O8 1.953(5) . ?
Zn2 O6 1.930(5) 1_455 ?
Zn2 O1 1.950(5) . ?
Zn2 O17 1.966(6) . ?
Zn2 O2 2.000(5) 2_576 ?
Zn3 O5 1.933(5) 2_576 ?
Zn3 O3 1.969(5) . ?
Zn3 O19 1.983(5) . ?
Zn3 O2 1.999(5) . ?
Zn4 O15 1.902(5) . ?
Zn4 O24 1.912(5) . ?
Zn4 O11 1.966(5) . ?
Zn4 O3 2.018(5) . ?
Zn5 O22 1.930(6) . ?
Zn5 O16 1.945(6) . ?
Zn5 O18 1.950(6) . ?
Zn5 O20 1.956(6) . ?
Zn6 O13 1.919(6) . ?
Zn6 O25 1.949(7) . ?
Zn6 O31 1.953(6) . ?
Zn6 O28 1.953(8) . ?
Zn7 O29 1.931(6) . ?
Zn7 O26 1.967(6) . ?
Zn7 O14 1.987(7) . ?
Zn7 O10 2.002(6) . ?
P1 O7 1.515(5) . ?
P1 O6 1.527(5) . ?
P1 O16 1.547(6) . ?
P1 O2 1.578(5) . ?
P2 O1 1.509(5) . ?
P2 O4 1.528(5) . ?
P2 O5 1.558(5) . ?
P2 O3 1.584(5) . ?
P3 O13 1.514(6) . ?
P3 O8 1.523(6) . ?
P3 O14 1.539(7) . ?
P3 O12 1.587(7) . ?
P4 O18 1.525(6) . ?
P4 O15 1.526(6) . ?
P4 O10 1.536(6) . ?
P4 O9 1.552(6) . ?
P5 O20 1.509(6) . ?
P5 O11 1.534(6) . ?
P5 O19 1.540(5) . ?
P5 O21 1.574(6) . ?
P6 O22 1.491(6) 1_455 ?
P6 O24 1.512(6) . ?
P6 O17 1.533(6) . ?
P6 O23 1.588(7) . ?
P7 O29 1.512(6) . ?
P7 O31 1.515(7) 2_677 ?
P7 O28 1.546(8) . ?
P7 O30 1.611(7) . ?
P8A P8B 0.806(7) . ?
P8A O26 1.448(9) 2_577 ?
P8A O25 1.452(9) . ?
P8A O27A 1.502(12) . ?
P8A O27C 1.533(16) . ?
P8A H4 1.57(11) . ?
P8B O27A 1.471(10) . ?
P8B O26 1.496(9) 2_577 ?
P8B O25 1.531(10) . ?
P8B O27B 1.549(7) . ?
P8B H3 1.49(11) . ?
O2 Zn2 2.000(5) 2_576 ?
O5 Zn3 1.933(5) 2_576 ?
O6 Zn2 1.930(5) 1_655 ?
O12 H1 0.8400 . ?
O22 P6 1.491(6) 1_655 ?
O23 H2 0.8400 . ?
O26 P8A 1.448(9) 2_577 ?
O26 P8B 1.496(9) 2_577 ?
O27B O27B 1.5633(3) 2_577 ?
O27B H3 0.954(12) . ?
O27C H4 0.97(2) . ?
O31 P7 1.515(7) 2_677 ?
N1 OW 1.49(12) 2_666 ?
N1 C8 1.51(2) . ?
N1 C7 1.54(2) . ?
N1 C11 1.60(2) . ?
N4 C4 1.446(19) . ?
N4 C2 1.490(18) . ?
N4 C3 1.629(18) . ?
N3 C5 1.45(2) . ?
N3 C6 1.49(2) . ?
N3 C1 1.573(18) . ?
C1 C2 1.49(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H3A 0.9900 . ?
C2 H3B 0.9900 . ?
C3 C5 1.40(2) . ?
C3 H4A 0.9900 . ?
C3 H4B 0.9900 . ?
C4 C6 1.40(2) . ?
C4 H6A 0.9900 . ?
C4 H6B 0.9900 . ?
C5 H8A 0.9900 . ?
C5 H8B 0.9900 . ?
C6 H9A 0.9900 . ?
C6 H9B 0.9900 . ?
C7 C12 1.43(2) . ?
C7 H10A 0.9900 . ?
C7 H10B 0.9900 . ?
C8 C9 1.39(2) . ?
C8 H11A 0.9900 . ?
C8 H11B 0.9900 . ?
C9 N2 1.46(2) . ?
C9 H12A 0.9900 . ?
C9 H12B 0.9900 . ?
C10 C11 1.28(2) . ?
C10 N2 1.43(2) . ?
C10 H13A 0.9900 . ?
C10 H13B 0.9900 . ?
C11 H14A 0.9900 . ?
C11 H14B 0.9900 . ?
C12 N2 1.55(2) . ?
C12 H15A 0.9900 . ?
C12 H15B 0.9900 . ?
OW N1 1.49(12) 2_666 ?
