#------------------------------------------------------------------------------
#$Date: 2019-11-24 10:36:41 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/74/7237423.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_7237423
loop_
_publ_author_name
'Ma, Yu-Juan'
'Han, Song-De'
'Pan, Jie'
'Mu, Ying'
'Li, Jin-Hua'
'Wang, Guo-Ming'
_publ_section_title
;
 An inorganic--organic hybrid framework from the assembly of an
 electron-rich diphosphonate and electron-deficient tripyridyl moiety
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9341
_journal_paper_doi               10.1039/C8TC02903B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C40 H36 N12 O16 P4 Zn3'
_chemical_formula_weight         1260.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                105.647(7)
_cell_angle_beta                 108.800(8)
_cell_angle_gamma                100.832(7)
_cell_formula_units_Z            2
_cell_length_a                   10.9781(10)
_cell_length_b                   14.0982(11)
_cell_length_c                   16.9572(13)
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4800
_cell_measurement_theta_min      2.6970
_cell_volume                     2281.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.603
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       rod-shape
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         8037
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0523
_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)+(0.0362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5565
_reflns_number_total             8037
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8tc02903b2.cif
_cod_data_source_block           1
_cod_database_code               7237423
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.2697(5) 1.1132(4) 0.1044(4) 0.0207(12) Uani 1 1 d D .
C2 C 0.3633(6) 1.1958(5) 0.1939(4) 0.0322(15) Uani 1 1 d . .
H2A H 0.421330 1.248304 0.184933 0.048 Uiso 1 1 calc R U
H2B H 0.417101 1.165236 0.230396 0.048 Uiso 1 1 calc R U
H2C H 0.310776 1.226195 0.222986 0.048 Uiso 1 1 calc R U
C3 C 0.3503(5) 0.6388(5) 0.1277(4) 0.0228(13) Uani 1 1 d . .
C4 C 0.4502(6) 0.6195(5) 0.0872(5) 0.0377(17) Uani 1 1 d . .
H4A H 0.516101 0.683816 0.102088 0.057 Uiso 1 1 calc R U
H4B H 0.404125 0.588100 0.023551 0.057 Uiso 1 1 calc R U
H4C H 0.494444 0.574117 0.109856 0.057 Uiso 1 1 calc R U
C5 C 0.2301(5) 0.8063(5) -0.2112(4) 0.0271(14) Uani 1 1 d . .
H5 H 0.307336 0.838360 -0.158884 0.033 Uiso 1 1 calc R U
C6 C 0.2422(5) 0.7584(5) -0.2888(4) 0.0294(15) Uani 1 1 d . .
H6 H 0.327021 0.758524 -0.288639 0.035 Uiso 1 1 calc R U
C7 C 0.1294(5) 0.7098(5) -0.3672(4) 0.0220(13) Uani 1 1 d . .
C8 C 0.0054(6) 0.7139(5) -0.3645(4) 0.0278(14) Uani 1 1 d . .
H8 H -0.073005 0.684066 -0.416187 0.033 Uiso 1 1 calc R U
C9 C 0.0003(5) 0.7627(5) -0.2843(4) 0.0302(15) Uani 1 1 d . .
H9 H -0.083291 0.763940 -0.282661 0.036 Uiso 1 1 calc R U
C10 C 0.6339(6) 0.6317(5) -0.4504(5) 0.0406(17) Uani 1 1 d . .
H10 H 0.703729 0.640270 -0.397804 0.049 Uiso 1 1 calc R U
C11 C 0.5084(6) 0.6299(5) -0.4494(4) 0.0337(15) Uani 1 1 d . .
H11 H 0.495725 0.639610 -0.396462 0.040 Uiso 1 1 calc R U
C12 C 0.4024(6) 0.6137(5) -0.5266(4) 0.0287(14) Uani 1 1 d . .
C13 C 0.4263(6) 0.6014(5) -0.6032(4) 0.0357(16) Uani 1 1 d . .
H13 H 0.357635 0.588937 -0.657638 0.043 Uiso 1 1 calc R U
C14 C 0.5573(7) 0.6087(6) -0.5952(5) 0.0430(18) Uani 1 1 d . .
H14 H 0.574548 0.603797 -0.646161 0.052 Uiso 1 1 calc R U
C15 C -0.1972(7) 0.4218(5) -0.8350(4) 0.0398(17) Uani 1 1 d . .
H15 H -0.193241 0.390883 -0.889563 0.048 Uiso 1 1 calc R U
C16 C -0.0773(6) 0.4672(5) -0.7612(4) 0.0331(15) Uani 1 1 d . .
H16 H 0.004477 0.466416 -0.766117 0.040 Uiso 1 1 calc R U
C17 C -0.0818(5) 0.5138(5) -0.6799(4) 0.0234(13) Uani 1 1 d . .
C18 C -0.2075(6) 0.5111(5) -0.6768(4) 0.0325(15) Uani 1 1 d . .
H18 H -0.215222 0.541072 -0.623269 0.039 Uiso 1 1 calc R U
C19 C -0.3193(6) 0.4630(5) -0.7547(5) 0.0409(17) Uani 1 1 d . .
H19 H -0.402736 0.461048 -0.751574 0.049 Uiso 1 1 calc R U
C20 C 0.1398(5) 0.6579(4) -0.4509(4) 0.0221(13) Uani 1 1 d . .
C21 C 0.2660(6) 0.6108(5) -0.5273(4) 0.0284(14) Uani 1 1 d . .
C22 C 0.0408(5) 0.5659(5) -0.5980(4) 0.0223(13) Uani 1 1 d . .
C23 C 0.7730(5) 0.9231(5) 0.1818(4) 0.0265(14) Uani 1 1 d . .
H23 H 0.782149 0.893425 0.128750 0.032 Uiso 1 1 calc R U
C24 C 0.8868(5) 0.9743(5) 0.2571(4) 0.0235(13) Uani 1 1 d . .
H24 H 0.971644 0.978998 0.255678 0.028 Uiso 1 1 calc R U
C25 C 0.8736(5) 1.0196(4) 0.3365(4) 0.0196(12) Uani 1 1 d . .
C26 C 0.7421(5) 1.0089(5) 0.3350(4) 0.0254(14) Uani 1 1 d . .
H26 H 0.729498 1.036877 0.387011 0.030 Uiso 1 1 calc R U
C27 C 0.6347(6) 0.9568(5) 0.2562(4) 0.0283(14) Uani 1 1 d . .
H27 H 0.548317 0.951250 0.255141 0.034 Uiso 1 1 calc R U
C28 C 1.5040(6) 1.1104(6) 0.4224(5) 0.0424(18) Uani 1 1 d . .
H28 H 1.518861 1.102462 0.370392 0.051 Uiso 1 1 calc R U
C29 C 1.3756(6) 1.1095(5) 0.4183(4) 0.0311(15) Uani 1 1 d . .
H29 H 1.306199 1.098409 0.364609 0.037 Uiso 1 1 calc R U
C30 C 1.3532(5) 1.1254(5) 0.4958(4) 0.0252(14) Uani 1 1 d . .
C31 C 1.4580(6) 1.1373(5) 0.5712(4) 0.0322(15) Uani 1 1 d . .
H31 H 1.446959 1.148074 0.624745 0.039 Uiso 1 1 calc R U
C32 C 1.5801(6) 1.1333(6) 0.5677(5) 0.0442(19) Uani 1 1 d . .
H32 H 1.649290 1.138914 0.619512 0.053 Uiso 1 1 calc R U
C33 C 1.1560(6) 1.3134(5) 0.8058(4) 0.0269(14) Uani 1 1 d . .
H33 H 1.230378 1.348372 0.859479 0.032 Uiso 1 1 calc R U
C34 C 1.1770(5) 1.2690(5) 0.7307(4) 0.0262(14) Uani 1 1 d . .
H34 H 1.264238 1.274290 0.733609 0.031 Uiso 1 1 calc R U
C35 C 1.0683(5) 1.2168(4) 0.6512(4) 0.0205(12) Uani 1 1 d . .
C36 C 0.9413(6) 1.2092(5) 0.6495(4) 0.0359(16) Uani 1 1 d . .
H36 H 0.865435 1.172948 0.596890 0.043 Uiso 1 1 calc R U
C37 C 0.9289(6) 1.2562(6) 0.7271(4) 0.0430(19) Uani 1 1 d . .
H37 H 0.842397 1.251419 0.725445 0.052 Uiso 1 1 calc R U
C38 C 0.9920(5) 1.0752(5) 0.4205(4) 0.0220(13) Uani 1 1 d . .
C39 C 1.2167(5) 1.1246(5) 0.4946(4) 0.0239(13) Uani 1 1 d . .
C40 C 1.0842(5) 1.1654(4) 0.5669(4) 0.0208(13) Uani 1 1 d . .
N1 N 0.1096(4) 0.8081(4) -0.2087(3) 0.0228(11) Uani 1 1 d . .
N2 N 0.6595(5) 0.6218(5) -0.5228(4) 0.0435(15) Uani 1 1 d . .
N3 N -0.3190(5) 0.4191(5) -0.8337(3) 0.0409(14) Uani 1 1 d . .
N4 N 0.2617(4) 0.6578(4) -0.4488(3) 0.0302(12) Uani 1 1 d . .
N5 N 0.1605(4) 0.5629(4) -0.6035(3) 0.0262(11) Uani 1 1 d . .
N6 N 0.0263(4) 0.6120(4) -0.5245(3) 0.0264(12) Uani 1 1 d . .
N7 N 0.6480(4) 0.9133(4) 0.1801(3) 0.0213(11) Uani 1 1 d . .
N8 N 1.6058(5) 1.1218(5) 0.4944(4) 0.0439(15) Uani 1 1 d . .
N9 N 1.0325(4) 1.3082(4) 0.8048(3) 0.0262(11) Uani 1 1 d . .
N10 N 1.2098(4) 1.1701(4) 0.5725(3) 0.0262(12) Uani 1 1 d . .
N11 N 0.9728(4) 1.1191(4) 0.4934(3) 0.0253(11) Uani 1 1 d . .
N12 N 1.1119(4) 1.0767(4) 0.4173(3) 0.0270(12) Uani 1 1 d . .
O1 O 0.4529(4) 1.0110(3) 0.1064(2) 0.0250(9) Uani 1 1 d . .
O2 O 0.2687(3) 0.9737(3) -0.0426(2) 0.0248(9) Uani 1 1 d . .
O3 O 0.4490(3) 1.1432(3) 0.0312(3) 0.0250(9) Uani 1 1 d . .
O4 O 0.0757(3) 0.9254(3) 0.0354(2) 0.0227(9) Uani 1 1 d . .
O5 O 0.0593(3) 1.0735(3) 0.1519(2) 0.0202(9) Uani 1 1 d . .
O6 O 0.2331(4) 0.9888(3) 0.1984(2) 0.0262(9) Uani 1 1 d D .
H6A H 0.266491 0.934674 0.191653 0.031 Uiso 1 1 d DR U
O7 O 0.1192(3) 0.6865(3) 0.0465(3) 0.0242(9) Uani 1 1 d . .
O8 O 0.3292(4) 0.7694(3) 0.0340(2) 0.0281(10) Uani 1 1 d . .
O9 O 0.3091(4) 0.8225(3) 0.1833(2) 0.0287(10) Uani 1 1 d . .
O10 O 0.1226(4) 0.5368(3) 0.1373(3) 0.0299(10) Uani 1 1 d . .
O11 O 0.1692(4) 0.4653(3) -0.0019(3) 0.0292(10) Uani 1 1 d . .
O12 O 0.2994(4) 0.4502(3) 0.1430(3) 0.0344(11) Uani 1 1 d D .
H12A H 0.341589 0.416743 0.111588 0.052 Uiso 1 1 d DR U
O13 O 0.1963(3) 1.1643(3) 0.0507(3) 0.0260(10) Uani 1 1 d . .
H13A H 0.249711 1.207953 0.044474 0.039 Uiso 1 1 calc R U
O14 O 0.4210(6) 0.6770(4) 0.2241(3) 0.0576(15) Uani 1 1 d . .
H14A H 0.410537 0.732789 0.245636 0.086 Uiso 1 1 calc R U
O15 O -0.0052(4) 0.7314(3) -0.0993(3) 0.0349(11) Uani 1 1 d . .
O16 O 0.4027(4) 0.3415(3) 0.0512(3) 0.0429(12) Uani 1 1 d D .
H16A H 0.421039 0.279516 0.042550 0.052 Uiso 1 1 d DR U
H18A H 0.487752 0.367487 0.092952 0.052 Uiso 1 1 d DR U
P1 P 0.36580(13) 1.05500(12) 0.04573(10) 0.0187(3) Uani 1 1 d . .
P2 P 0.14892(13) 1.01781(12) 0.12006(9) 0.0182(3) Uani 1 1 d D .
P3 P 0.27204(14) 0.73757(12) 0.09673(10) 0.0215(3) Uani 1 1 d . .
P4 P 0.22456(14) 0.51690(12) 0.09832(10) 0.0229(3) Uani 1 1 d D .
Zn1 Zn 0.48446(6) 0.87984(5) 0.06288(4) 0.02035(17) Uani 1 1 d . .
Zn2 Zn 0.08829(6) 0.87881(5) -0.08854(4) 0.02023(17) Uani 1 1 d . .
Zn3 Zn 0.00418(6) 0.61370(5) 0.09033(4) 0.02374(18) 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
O13 C1 C2 107.1(5) . .
O13 C1 P1 106.7(3) . .
C2 C1 P1 110.9(4) . .
O13 C1 P2 109.0(3) . .
C2 C1 P2 109.8(3) . .
P1 C1 P2 113.0(3) . .
O14 C3 C4 108.1(5) . .
O14 C3 P4 106.2(4) . .
C4 C3 P4 109.4(4) . .
O14 C3 P3 108.1(4) . .
C4 C3 P3 112.6(4) . .
P4 C3 P3 112.2(3) . .
N1 C5 C6 121.6(5) . .
C5 C6 C7 120.4(5) . .
C6 C7 C8 117.6(5) . .
C6 C7 C20 121.3(5) . .
C8 C7 C20 121.0(5) . .
C9 C8 C7 119.0(5) . .
N1 C9 C8 122.9(5) . .
N2 C10 C11 123.0(6) . .
C12 C11 C10 119.8(6) . .
C11 C12 C13 118.1(5) . .
C11 C12 C21 120.8(5) . .
C13 C12 C21 121.1(5) . .
C12 C13 C14 116.8(6) . .
N2 C14 C13 126.2(6) . .
N3 C15 C16 124.7(6) . .
C15 C16 C17 118.2(6) . .
C16 C17 C18 118.1(5) . .
C16 C17 C22 122.2(5) . .
C18 C17 C22 119.7(5) . .
C19 C18 C17 118.0(6) . .
N3 C19 C18 125.6(6) . .
N4 C20 N6 124.0(5) . .
N4 C20 C7 117.8(5) . .
N6 C20 C7 118.2(5) . .
N5 C21 N4 125.5(5) . .
N5 C21 C12 118.4(5) . .
N4 C21 C12 116.1(5) . .
N6 C22 N5 124.8(5) . .
N6 C22 C17 117.6(5) . .
N5 C22 C17 117.6(5) . .
N7 C23 C24 123.3(5) . .
C23 C24 C25 118.6(5) . .
C24 C25 C26 118.3(5) . .
C24 C25 C38 121.5(5) . .
C26 C25 C38 120.2(5) . .
C27 C26 C25 118.8(5) . .
N7 C27 C26 122.7(5) . .
N8 C28 C29 124.7(6) . .
C30 C29 C28 118.4(6) . .
C31 C30 C29 117.6(5) . .
C31 C30 C39 122.0(5) . .
C29 C30 C39 120.3(5) . .
C30 C31 C32 119.5(6) . .
N8 C32 C31 124.0(6) . .
N9 C33 C34 122.4(5) . .
C35 C34 C33 119.4(5) . .
C36 C35 C34 118.8(5) . .
C36 C35 C40 119.0(5) . .
C34 C35 C40 122.1(5) . .
C37 C36 C35 118.2(6) . .
N9 C37 C36 124.2(5) . .
N11 C38 N12 124.9(5) . .
N11 C38 C25 118.6(5) . .
N12 C38 C25 116.5(5) . .
N12 C39 N10 125.3(5) . .
N12 C39 C30 117.7(5) . .
N10 C39 C30 117.0(5) . .
N11 C40 N10 125.6(5) . .
N11 C40 C35 117.3(5) . .
N10 C40 C35 117.1(5) . .
C9 N1 C5 118.5(5) . .
C9 N1 Zn2 119.3(4) . .
C5 N1 Zn2 122.2(4) . .
C14 N2 C10 116.0(5) . .
C19 N3 C15 115.3(6) . .
C20 N4 C21 115.4(5) . .
C21 N5 C22 114.2(5) . .
C22 N6 C20 116.0(5) . .
C27 N7 C23 118.4(5) . .
C27 N7 Zn1 116.9(3) . .
C23 N7 Zn1 121.4(4) . .
C28 N8 C32 115.7(5) . .
C37 N9 C33 116.9(5) . .
C37 N9 Zn3 118.6(4) . 2_676
C33 N9 Zn3 124.2(4) . 2_676
C39 N10 C40 113.9(5) . .
C40 N11 C38 115.0(5) . .
C39 N12 C38 115.3(5) . .
P1 O1 Zn1 122.9(2) . .
P1 O2 Zn2 136.1(2) . .
P1 O3 Zn1 122.4(2) . 2_675
P2 O4 Zn2 135.2(2) . .
P2 O5 Zn2 131.4(2) . 2_575
P3 O7 Zn3 124.8(2) . .
P3 O8 Zn1 128.3(2) . .
P4 O10 Zn3 118.1(2) . .
P4 O11 Zn3 134.0(2) . 2_565
O2 P1 O1 112.8(2) . .
O2 P1 O3 110.4(2) . .
O1 P1 O3 112.5(2) . .
O2 P1 C1 109.0(2) . .
O1 P1 C1 106.5(2) . .
O3 P1 C1 105.4(2) . .
O4 P2 O5 114.8(2) . .
O4 P2 O6 111.9(2) . .
O5 P2 O6 106.9(2) . .
O4 P2 C1 109.8(2) . .
O5 P2 C1 106.6(2) . .
O6 P2 C1 106.4(2) . .
O9 P3 O8 114.3(2) . .
O9 P3 O7 113.0(2) . .
O8 P3 O7 108.8(2) . .
O9 P3 C3 105.1(2) . .
O8 P3 C3 106.9(2) . .
O7 P3 C3 108.4(2) . .
O10 P4 O11 115.9(2) . .
O10 P4 O12 107.9(2) . .
O11 P4 O12 109.5(2) . .
O10 P4 C3 109.3(3) . .
O11 P4 C3 107.2(2) . .
O12 P4 C3 106.9(2) . .
O8 Zn1 O3 111.04(16) . 2_675
O8 Zn1 O1 109.86(16) . .
O3 Zn1 O1 118.67(15) 2_675 .
O8 Zn1 N7 117.56(16) . .
O3 Zn1 N7 106.49(16) 2_675 .
O1 Zn1 N7 92.37(17) . .
O2 Zn2 O5 115.47(16) . 2_575
O2 Zn2 O15 139.36(16) . .
O5 Zn2 O15 105.05(15) 2_575 .
O2 Zn2 O4 92.43(14) . .
O5 Zn2 O4 97.21(14) 2_575 .
O15 Zn2 O4 85.16(15) . .
O2 Zn2 N1 89.40(16) . .
O5 Zn2 N1 91.29(15) 2_575 .
O15 Zn2 N1 86.73(17) . .
O4 Zn2 N1 169.52(16) . .
O11 Zn3 O7 113.45(16) 2_565 .
O11 Zn3 O10 116.66(18) 2_565 .
O7 Zn3 O10 97.73(14) . .
O11 Zn3 N9 104.20(18) 2_565 2_676
O7 Zn3 N9 120.34(18) . 2_676
O10 Zn3 N9 104.73(17) . 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O13 1.448(6) .
C1 C2 1.520(8) .
C1 P1 1.827(5) .
C1 P2 1.841(5) .
C3 O14 1.454(7) .
C3 C4 1.499(7) .
C3 P4 1.819(6) .
C3 P3 1.873(6) .
C5 N1 1.342(6) .
C5 C6 1.368(8) .
C6 C7 1.378(8) .
C7 C8 1.388(7) .
C7 C20 1.463(7) .
C8 C9 1.373(8) .
C9 N1 1.330(7) .
C10 N2 1.323(8) .
C10 C11 1.379(8) .
C11 C12 1.370(8) .
C12 C13 1.380(8) .
C12 C21 1.487(7) .
C13 C14 1.381(8) .
C14 N2 1.308(8) .
C15 N3 1.337(8) .
C15 C16 1.377(8) .
C16 C17 1.378(8) .
C17 C18 1.392(7) .
C17 C22 1.468(8) .
C18 C19 1.368(9) .
C19 N3 1.317(8) .
C20 N4 1.326(7) .
C20 N6 1.337(7) .
C21 N5 1.318(7) .
C21 N4 1.338(7) .
C22 N6 1.316(7) .
C22 N5 1.355(7) .
C23 N7 1.343(6) .
C23 C24 1.360(8) .
C24 C25 1.391(7) .
C25 C26 1.414(7) .
C25 C38 1.468(7) .
C26 C27 1.358(8) .
C27 N7 1.340(7) .
C28 N8 1.308(8) .
C28 C29 1.385(8) .
C29 C30 1.382(7) .
C30 C31 1.360(8) .
C30 C39 1.489(7) .
C31 C32 1.372(8) .
C32 N8 1.335(8) .
C33 N9 1.338(7) .
C33 C34 1.372(8) .
C34 C35 1.371(8) .
C35 C36 1.369(7) .
C35 C40 1.499(7) .
C36 C37 1.367(8) .
C37 N9 1.330(8) .
C38 N11 1.326(7) .
C38 N12 1.332(6) .
C39 N12 1.325(7) .
C39 N10 1.338(7) .
C40 N11 1.325(7) .
C40 N10 1.340(6) .
N1 Zn2 2.122(5) .
N7 Zn1 2.066(4) .
N9 Zn3 2.027(5) 2_676
O1 P1 1.514(4) .
O1 Zn1 1.937(4) .
O2 P1 1.510(4) .
O2 Zn2 1.941(3) .
O3 P1 1.525(4) .
O3 Zn1 1.935(3) 2_675
O4 P2 1.503(4) .
O4 Zn2 2.084(3) .
O5 P2 1.510(4) .
O5 Zn2 1.977(3) 2_575
O6 P2 1.559(3) .
O7 P3 1.534(4) .
O7 Zn3 1.931(3) .
O8 P3 1.520(3) .
O8 Zn1 1.903(4) .
O9 P3 1.497(4) .
O10 P4 1.505(4) .
O10 Zn3 1.956(4) .
O11 P4 1.513(4) .
O11 Zn3 1.890(4) 2_565
O12 P4 1.552(4) .
O15 Zn2 2.068(4) .
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
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O13 H13A O3 0.82 2.57 2.957(5) 110.0 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C16 H16 O10 0.93 2.67 3.358(6) 131.7 1_554
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C16 H16 O10 0.93 2.67 3.358(6) 131.7 1_554
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O3 0.82 2.57 2.957(5) 110.0 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
C5 H5 O2 0.93 2.55 3.021(7) 111.5 .
C9 H9 O5 0.93 2.63 3.085(7) 111.1 2_575
C15 H15 O8 0.93 2.59 3.351(8) 139.0 2_564
C18 H18 N2 0.93 2.67 3.535(8) 154.7 1_455
C27 H27 O9 0.93 2.57 3.351(7) 141.4 .
C29 H29 O6 0.93 2.59 3.326(7) 136.6 1_655
C36 H36 N8 0.93 2.65 3.508(8) 153.5 1_455
O6 H6A O9 0.90 1.71 2.609(5) 170.5 .
O12 H12A O16 0.91 1.66 2.561(5) 172.4 .
O13 H13A O16 0.82 2.22 3.036(5) 170.5 1_565
O14 H14A O9 0.82 2.11 2.714(6) 130.4 .
O16 H16A O3 0.92 1.97 2.885(6) 173.9 1_545
O16 H18A N3 0.90 1.95 2.844(7) 170.3 1_656
