#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:24:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179577 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/42/4504276.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_4504276
loop_
_publ_author_name
'Marivel, Samipillai'
'Shimpi, Manishkumar R.'
'Pedireddi, Venkateswara Rao'
_publ_section_title
;
 Novel Supramolecular Assemblies of Coordination Polymers of Zn(II) and
 Bis(4-nitrophenyl)phosphoric Acid with Some Aza-Donor Compounds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1791
_journal_paper_doi               10.1021/cg070194v
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         '[4(C12 H8 N2 O8 P1) Zn2, 2(C13 H14 N2)]'
_chemical_formula_sum            'C74 H60 N12 O32 P4 Zn2'
_chemical_formula_weight         1883.96
_chemical_name_systematic
; 
 4,4'-Trimethylenedipyridine-Bis[Di-(4-nitrophenyl)phosphato]
Zinc(II) complex 
;
_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                98.86(1)
_cell_angle_beta                 92.60(1)
_cell_angle_gamma                94.44(1)
_cell_formula_units_Z            2
_cell_length_a                   10.727(3)
_cell_length_b                   16.014(4)
_cell_length_c                   23.426(6)
_cell_measurement_temperature    298(2)
_cell_volume                     3957.5(18)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX CCD-Area detector'
_diffrn_measurement_method       SMART
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38588
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         13891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                8138
_reflns_number_total             13891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070194vsi20070227_085256.cif
_cod_data_source_block           1d
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3957.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504276
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
Zn1 Zn 0.5000 0.5000 1.0000 0.02955(18) Uani 1 2 d S
Zn2 Zn 0.24748(4) 0.00284(3) 0.49578(2) 0.03222(14) Uani 1 1 d .
Zn3 Zn 0.0000 -0.5000 0.0000 0.02754(17) Uani 1 2 d S
P1 P 0.24942(10) 0.43982(7) 1.07350(5) 0.0295(3) Uani 1 1 d .
P2 P 0.26144(10) 0.57816(7) 0.92711(5) 0.0297(3) Uani 1 1 d .
P3 P 0.48604(10) -0.12501(7) 0.52437(5) 0.0339(3) Uani 1 1 d .
P4 P 0.00012(10) 0.12669(7) 0.47659(5) 0.0324(3) Uani 1 1 d .
O1 O 0.2987(3) 0.34657(18) 1.06748(13) 0.0433(8) Uani 1 1 d .
O2 O 0.2309(3) 0.67552(18) 0.92997(13) 0.0431(8) Uani 1 1 d .
O3 O 0.2769(3) 0.54420(19) 0.85935(12) 0.0430(8) Uani 1 1 d .
O4 O 0.2334(3) 0.46453(19) 1.14159(12) 0.0413(8) Uani 1 1 d .
O5 O 0.1472(2) 0.53524(17) 0.94545(12) 0.0348(7) Uani 1 1 d .
O6 O 0.1210(2) 0.43480(16) 1.04697(11) 0.0331(7) Uani 1 1 d .
O7 O 0.3867(2) 0.57439(17) 0.95404(12) 0.0373(7) Uani 1 1 d .
O8 O 0.3531(2) 0.49473(17) 1.05629(12) 0.0345(7) Uani 1 1 d .
O9 O -0.0331(3) 0.15932(19) 0.41663(13) 0.0421(8) Uani 1 1 d .
O10 O -0.1222(2) 0.10334(17) 0.49868(12) 0.0399(8) Uani 1 1 d .
O11 O 0.3820(2) 0.10450(17) 0.48603(12) 0.0387(7) Uani 1 1 d .
O12 O 0.0969(2) 0.06632(17) 0.46760(12) 0.0373(7) Uani 1 1 d .
O13 O 0.4269(3) -0.20160(18) 0.47662(14) 0.0490(9) Uani 1 1 d .
O14 O 0.0686(2) 0.20800(18) 0.51780(13) 0.0414(8) Uani 1 1 d .
O15 O 0.3939(2) -0.06117(17) 0.52754(13) 0.0406(8) Uani 1 1 d .
O16 O 0.4928(3) -0.1666(2) 0.58237(14) 0.0589(10) Uani 1 1 d .
O11A O 0.3965(6) 0.2568(4) 0.2612(3) 0.140(2) Uani 1 1 d .
O12A O 0.2804(6) 0.1678(7) 0.2010(3) 0.222(5) Uani 1 1 d .
O21 O -0.1597(4) 0.5598(2) 0.55919(17) 0.0774(12) Uani 1 1 d .
O22 O 0.0055(4) 0.5856(2) 0.61618(18) 0.0819(13) Uani 1 1 d .
O31 O 0.6528(4) -0.5535(2) 0.44358(17) 0.0767(12) Uani 1 1 d .
O32 O 0.4835(4) -0.5827(2) 0.38876(17) 0.0742(12) Uani 1 1 d .
O41 O 0.1069(6) -0.2613(4) 0.7572(3) 0.174(3) Uani 1 1 d .
O42 O 0.1612(6) -0.1316(5) 0.7930(2) 0.144(3) Uani 1 1 d .
O51 O -0.1370(6) 0.3537(4) 0.6820(2) 0.149(3) Uani 1 1 d .
O52 O -0.1923(5) 0.4821(5) 0.6867(2) 0.138(3) Uani 1 1 d .
O61 O 0.5244(6) 1.0227(3) 0.9167(3) 0.152(3) Uani 1 1 d .
O62 O 0.5209(6) 0.9631(4) 0.8281(3) 0.158(3) Uani 1 1 d .
O71 O -0.0346(7) 0.0226(4) 1.0996(4) 0.183(4) Uani 1 1 d .
O72 O 0.1009(6) -0.0310(3) 1.0473(3) 0.150(3) Uani 1 1 d .
O81 O 0.6605(5) 0.6539(4) 1.3146(2) 0.121(2) Uani 1 1 d .
O82 O 0.6846(4) 0.5240(4) 1.32409(19) 0.112(2) Uani 1 1 d .
N1 N 0.3019(7) 0.2063(6) 0.2477(3) 0.119(3) Uani 1 1 d .
N2 N -0.0646(4) 0.5380(3) 0.58094(19) 0.0555(11) Uani 1 1 d .
N3 N 0.5567(4) -0.5331(3) 0.42182(18) 0.0536(11) Uani 1 1 d .
N4 N 0.1657(6) -0.1949(5) 0.7573(3) 0.099(2) Uani 1 1 d .
N5 N -0.1236(6) 0.4291(6) 0.7000(2) 0.102(2) Uani 1 1 d .
N6 N 0.5007(6) 0.9628(4) 0.8795(4) 0.108(2) Uani 1 1 d .
N7 N 0.0542(8) 0.0292(4) 1.0731(3) 0.116(3) Uani 1 1 d .
N8 N 0.6312(5) 0.5779(5) 1.3037(2) 0.0852(19) Uani 1 1 d .
N11 N 0.0440(3) -0.3835(2) 0.05823(15) 0.0311(8) Uani 1 1 d .
N12 N 0.2635(3) -0.0486(2) 0.40515(15) 0.0371(9) Uani 1 1 d .
N13 N 0.2340(3) 0.0646(2) 0.58367(14) 0.0348(9) Uani 1 1 d .
N14 N 0.4304(3) 0.3819(2) 0.94697(14) 0.0331(8) Uani 1 1 d .
C1A C 0.0923(4) -0.2289(3) 0.1339(2) 0.0424(12) Uani 1 1 d .
C1B C 0.0609(4) -0.3796(3) 0.11544(19) 0.0369(11) Uani 1 1 d .
H1B H 0.0533 -0.4303 0.1302 0.036(12) Uiso 1 1 d R
C1C C 0.2902(4) 0.0032(3) 0.3668(2) 0.0448(12) Uani 1 1 d .
H1C H 0.2982 0.0609 0.3802 0.038(12) Uiso 1 1 d R
C1D C 0.0776(4) -0.2324(3) 0.0742(2) 0.0436(12) Uani 1 1 d .
H1D H 0.0830 -0.1824 0.0588 0.049(13) Uiso 1 1 d R
C1E C 0.2715(4) -0.1636(3) 0.3270(2) 0.0518(13) Uani 1 1 d .
H1E H 0.2618 -0.2218 0.3149 0.050(14) Uiso 1 1 d R
C1G C 0.1131(5) -0.1432(3) 0.1741(2) 0.0554(14) Uani 1 1 d .
H42A H 0.0562 -0.1066 0.1691 0.09(2) Uiso 1 1 d R
H42B H 0.1052 -0.1605 0.2143 0.073(17) Uiso 1 1 d R
C1I C 0.2528(4) -0.1313(3) 0.3839(2) 0.0441(12) Uani 1 1 d .
H1I H 0.2332 -0.1682 0.4092 0.027(11) Uiso 1 1 d R
C1J C 0.0851(4) -0.3049(3) 0.1536(2) 0.0452(12) Uani 1 1 d .
H15B H 0.0977 -0.3057 0.1930 0.053(14) Uiso 1 1 d R
C1K C 0.3007(4) -0.1098(3) 0.2881(2) 0.0445(12) Uani 1 1 d .
C1L C 0.3270(5) -0.1412(4) 0.2258(2) 0.0612(15) Uani 1 1 d .
H13D H 0.4054 -0.1524 0.2184 0.13(3) Uiso 1 1 d R
H20B H 0.3043 -0.2100 0.2175 0.075(17) Uiso 1 1 d R
C1M C 0.2473(5) -0.1083(3) 0.1809(2) 0.0668(16) Uani 1 1 d .
H3A H 0.2801 -0.1089 0.1412 0.10(2) Uiso 1 1 d R
H3B H 0.2469 -0.0424 0.1945 0.052(13) Uiso 1 1 d R
C1N C 0.3092(4) -0.0247(3) 0.3095(2) 0.0471(12) Uani 1 1 d .
H51A H 0.3268 0.0141 0.2849 0.043(13) Uiso 1 1 d R
C1O C 0.0541(4) -0.3096(3) 0.0387(2) 0.0378(11) Uani 1 1 d .
H1O H 0.0372 -0.3111 0.0043 0.009(10) Uiso 1 1 d R
C2A C 0.2553(4) 0.2879(3) 0.90495(18) 0.0380(11) Uani 1 1 d .
H2A H 0.1699 0.2796 0.8953 0.058(15) Uiso 1 1 d R
C2B C 0.3388(4) 0.0970(3) 0.6152(2) 0.0452(12) Uani 1 1 d .
H2B H 0.4140 0.0952 0.5972 0.046(13) Uiso 1 1 d R
C2C C 0.4563(4) 0.2388(3) 0.90470(19) 0.0441(12) Uani 1 1 d .
H15A H 0.5096 0.1973 0.8944 0.054(14) Uiso 1 1 d R
C2D C 0.2690(5) 0.1345(3) 0.8655(2) 0.0557(14) Uani 1 1 d .
H14B H 0.1815 0.1306 0.8744 0.10(2) Uiso 1 1 d R
H14C H 0.3102 0.0932 0.8842 0.077(18) Uiso 1 1 d R
C2E C 0.5030(4) 0.3183(3) 0.93199(19) 0.0413(11) Uani 1 1 d .
H13A H 0.5885 0.3280 0.9417 0.057(14) Uiso 1 1 d R
C2F C 0.3408(5) 0.1340(3) 0.6720(2) 0.0523(13) Uani 1 1 d .
H45A H 0.4159 0.1547 0.6922 0.045(13) Uiso 1 1 d R
C2G C 0.3085(4) 0.3654(3) 0.93251(18) 0.0356(11) Uani 1 1 d .
H17A H 0.2569 0.4088 0.9424 0.024(10) Uiso 1 1 d R
C2H C 0.1225(5) 0.1072(3) 0.6674(2) 0.0517(13) Uani 1 1 d .
H38A H 0.0512 0.1204 0.6836 0.047(14) Uiso 1 1 d R
C2I C 0.3292(4) 0.2214(3) 0.89141(18) 0.0388(11) Uani 1 1 d .
C2J C 0.2785(5) 0.1112(3) 0.8013(2) 0.0596(15) Uani 1 1 d .
H30A H 0.2414 0.0544 0.7879 0.09(2) Uiso 1 1 d R
H30B H 0.3719 0.1074 0.7927 0.077(18) Uiso 1 1 d R
C2K C 0.2306(5) 0.1398(3) 0.7006(2) 0.0466(12) Uani 1 1 d .
C2L C 0.2320(5) 0.1740(3) 0.7640(2) 0.0555(14) Uani 1 1 d .
H28A H 0.2735 0.2314 0.7750 0.058(15) Uiso 1 1 d R
H28B H 0.1400 0.1817 0.7743 0.070(16) Uiso 1 1 d R
C2M C 0.1275(4) 0.0718(3) 0.6106(2) 0.0434(12) Uani 1 1 d .
H1 H 0.0532 0.0534 0.5887 0.040(12) Uiso 1 1 d R
C11 C 0.0547(4) 0.1711(3) 0.3766(2) 0.0417(12) Uani 1 1 d .
C12 C 0.1529(5) 0.2329(3) 0.3882(3) 0.0625(15) Uani 1 1 d .
H12 H 0.1623 0.2665 0.4244 0.072(18) Uiso 1 1 d R
C13 C 0.2343(6) 0.2439(4) 0.3459(3) 0.0745(18) Uani 1 1 d .
H13 H 0.3087 0.2844 0.3584 0.081(19) Uiso 1 1 d R
C14 C 0.2165(6) 0.1948(4) 0.2938(3) 0.0709(18) Uani 1 1 d .
C15 C 0.1192(6) 0.1338(4) 0.2803(3) 0.0754(18) Uani 1 1 d .
H15 H 0.0990 0.1004 0.2435 0.09(2) Uiso 1 1 d R
C16 C 0.0385(5) 0.1210(4) 0.3233(2) 0.0600(15) Uani 1 1 d .
H16 H -0.0279 0.0793 0.3162 0.041(13) Uiso 1 1 d R
C21 C 0.0254(4) 0.2872(3) 0.53320(19) 0.0362(11) Uani 1 1 d .
C22 C 0.1008(4) 0.3422(3) 0.5741(2) 0.0430(12) Uani 1 1 d .
H22 H 0.1709 0.3229 0.5910 0.054(14) Uiso 1 1 d R
C23 C 0.0715(4) 0.4242(3) 0.5896(2) 0.0476(13) Uani 1 1 d .
H23 H 0.1126 0.4581 0.6198 0.056(15) Uiso 1 1 d R
C24 C -0.1108(5) 0.3953(3) 0.5249(2) 0.0460(13) Uani 1 1 d .
H25 H -0.172(4) 0.411(3) 0.5113(19) 0.046(15) Uiso 1 1 d .
C25 C -0.0338(4) 0.4500(3) 0.56449(19) 0.0404(11) Uani 1 1 d .
C26 C -0.0824(4) 0.3129(3) 0.5089(2) 0.0449(12) Uani 1 1 d .
H26 H -0.1331 0.2753 0.4817 0.042(12) Uiso 1 1 d R
C31 C 0.4681(4) -0.2817(3) 0.4632(2) 0.0411(11) Uani 1 1 d .
C32 C 0.3924(4) -0.3383(3) 0.4238(2) 0.0469(13) Uani 1 1 d .
H32 H 0.3216 -0.3201 0.4069 0.037(12) Uiso 1 1 d R
C33 C 0.4207(4) -0.4208(3) 0.4101(2) 0.0470(12) Uani 1 1 d .
H33 H 0.3705 -0.4594 0.3837 0.057(15) Uiso 1 1 d R
C34 C 0.5269(4) -0.4452(3) 0.4355(2) 0.0425(12) Uani 1 1 d .
C35 C 0.6051(5) -0.3888(3) 0.4740(2) 0.0478(14) Uani 1 1 d .
H35 H 0.668(4) -0.406(2) 0.4885(17) 0.032(13) Uiso 1 1 d .
C36 C 0.5768(4) -0.3063(3) 0.4880(2) 0.0486(13) Uani 1 1 d .
H36 H 0.6271 -0.2680 0.5138 0.067(16) Uiso 1 1 d R
C41 C 0.4029(4) -0.1724(3) 0.6217(2) 0.0418(12) Uani 1 1 d .
C42 C 0.3361(5) -0.2479(3) 0.6238(3) 0.0620(15) Uani 1 1 d .
H42 H 0.3497 -0.2937 0.5949 0.10(2) Uiso 1 1 d R
C43 C 0.2580(5) -0.2547(4) 0.6683(3) 0.0748(19) Uani 1 1 d .
H43 H 0.2102 -0.3049 0.6701 0.083(18) Uiso 1 1 d R
C44 C 0.2488(5) -0.1860(4) 0.7092(2) 0.0622(15) Uani 1 1 d .
C45 C 0.3111(6) -0.1107(4) 0.7069(3) 0.0711(18) Uani 1 1 d .
H45 H 0.299(6) -0.064(4) 0.739(3) 0.13(3) Uiso 1 1 d .
C46 C 0.3889(5) -0.1035(3) 0.6624(2) 0.0639(16) Uani 1 1 d .
H46 H 0.4313 -0.0518 0.6590 0.050(13) Uiso 1 1 d R
C51 C 0.1753(4) 0.5186(3) 0.82019(19) 0.0414(12) Uani 1 1 d .
C52 C 0.0888(5) 0.5733(4) 0.8077(2) 0.0571(14) Uani 1 1 d .
H52 H 0.0911 0.6243 0.8272 0.069(19) Uiso 1 1 d R
C53 C -0.0081(5) 0.5445(5) 0.7668(2) 0.0701(17) Uani 1 1 d .
H53 H -0.0670 0.5906 0.7602 0.082(19) Uiso 1 1 d R
C54 C -0.0156(5) 0.4636(5) 0.7408(2) 0.0670(18) Uani 1 1 d .
C55 C 0.0713(6) 0.4077(5) 0.7506(2) 0.0704(19) Uani 1 1 d .
H55 H 0.061(5) 0.348(3) 0.730(2) 0.077(18) Uiso 1 1 d .
C56 C 0.1686(5) 0.4362(4) 0.7916(2) 0.0578(14) Uani 1 1 d .
H56 H 0.2299 0.4015 0.8001 0.063(17) Uiso 1 1 d R
C61 C 0.3087(4) 0.7427(3) 0.9173(2) 0.0420(12) Uani 1 1 d .
C62 C 0.3083(6) 0.8170(3) 0.9537(3) 0.089(2) Uani 1 1 d .
H62A H 0.2626 0.8195 0.9866 0.106 Uiso 1 1 calc R
C63 C 0.3757(8) 0.8891(4) 0.9422(4) 0.103(3) Uani 1 1 d .
H63 H 0.375(6) 0.936(4) 0.968(3) 0.11(3) Uiso 1 1 d .
C64 C 0.4367(5) 0.8847(4) 0.8936(3) 0.0712(18) Uani 1 1 d .
C65 C 0.4374(6) 0.8114(4) 0.8570(3) 0.098(2) Uani 1 1 d .
H65 H 0.4925 0.8081 0.8290 0.10(2) Uiso 1 1 d R
C66 C 0.3763(6) 0.7389(4) 0.8702(3) 0.083(2) Uani 1 1 d .
H66A H 0.3817 0.6872 0.8465 0.099 Uiso 1 1 calc R
C71 C 0.2307(4) 0.2706(3) 1.0690(2) 0.0408(12) Uani 1 1 d .
C72 C 0.2824(6) 0.2001(3) 1.0420(2) 0.0645(16) Uani 1 1 d .
H72 H 0.3306 0.2086 1.0122 0.10(2) Uiso 1 1 d R
C73 C 0.2241(7) 0.1213(4) 1.0429(3) 0.084(2) Uani 1 1 d .
H73 H 0.2289 0.0766 1.0163 0.11(2) Uiso 1 1 d R
C74 C 0.1152(7) 0.1143(3) 1.0709(3) 0.0724(18) Uani 1 1 d .
C75 C 0.0630(6) 0.1839(4) 1.0985(3) 0.0703(17) Uani 1 1 d .
H75 H 0.0061 0.1705 1.1214 0.10(2) Uiso 1 1 d R
C76 C 0.1227(5) 0.2635(3) 1.0976(2) 0.0525(13) Uani 1 1 d .
H76 H 0.0909 0.3112 1.1167 0.061(16) Uiso 1 1 d R
C81 C 0.3361(4) 0.4923(3) 1.18036(19) 0.0417(12) Uani 1 1 d .
C82 C 0.3921(5) 0.4345(4) 1.2079(2) 0.0617(15) Uani 1 1 d .
H82 H 0.3761 0.3814 1.1987 0.09(2) Uiso 1 1 d R
C83 C 0.4897(5) 0.4628(4) 1.2490(2) 0.0705(17) Uani 1 1 d .
H83 H 0.5313 0.4256 1.2682 0.085(19) Uiso 1 1 d R
C84 C 0.5267(5) 0.5476(4) 1.2600(2) 0.0606(15) Uani 1 1 d .
C85 C 0.4709(5) 0.6057(4) 1.2333(2) 0.0726(17) Uani 1 1 d .
H85 H 0.4986 0.6626 1.2425 0.12(3) Uiso 1 1 d R
C86 C 0.3745(5) 0.5769(4) 1.1918(2) 0.0641(16) Uani 1 1 d .
H86 H 0.3362 0.6148 1.1721 0.12(3) 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
O8 Zn1 O8 180.000(1) . 2_667
O8 Zn1 O7 93.48(10) . 2_667
O8 Zn1 O7 86.52(10) 2_667 2_667
O8 Zn1 O7 86.52(10) . .
O8 Zn1 O7 93.48(10) 2_667 .
O7 Zn1 O7 180.00(12) 2_667 .
O8 Zn1 N14 87.29(12) . 2_667
O8 Zn1 N14 92.71(12) 2_667 2_667
O7 Zn1 N14 93.83(12) 2_667 2_667
O7 Zn1 N14 86.17(12) . 2_667
O8 Zn1 N14 92.71(12) . .
O8 Zn1 N14 87.29(12) 2_667 .
O7 Zn1 N14 86.17(12) 2_667 .
O7 Zn1 N14 93.83(12) . .
N14 Zn1 N14 180.00(11) 2_667 .
O12 Zn2 O10 89.66(11) . 2_556
O12 Zn2 O15 177.34(11) . .
O10 Zn2 O15 88.97(11) 2_556 .
O12 Zn2 O11 92.64(11) . .
O10 Zn2 O11 175.84(11) 2_556 .
O15 Zn2 O11 88.87(11) . .
O12 Zn2 N13 90.78(12) . .
O10 Zn2 N13 96.19(12) 2_556 .
O15 Zn2 N13 87.10(12) . .
O11 Zn2 N13 87.26(12) . .
O12 Zn2 N12 86.64(12) . .
O10 Zn2 N12 87.97(12) 2_556 .
O15 Zn2 N12 95.60(12) . .
O11 Zn2 N12 88.70(12) . .
N13 Zn2 N12 175.09(13) . .
O6 Zn3 O6 180.0 2_556 1_544
O6 Zn3 N11 92.36(11) 2_556 2_545
O6 Zn3 N11 87.64(11) 1_544 2_545
O6 Zn3 N11 87.64(11) 2_556 .
O6 Zn3 N11 92.36(11) 1_544 .
N11 Zn3 N11 180.0(2) 2_545 .
O6 Zn3 O5 87.73(10) 2_556 1_544
O6 Zn3 O5 92.27(10) 1_544 1_544
N11 Zn3 O5 89.81(11) 2_545 1_544
N11 Zn3 O5 90.19(11) . 1_544
O6 Zn3 O5 92.27(10) 2_556 2_556
O6 Zn3 O5 87.73(10) 1_544 2_556
N11 Zn3 O5 90.19(11) 2_545 2_556
N11 Zn3 O5 89.81(11) . 2_556
O5 Zn3 O5 180.00(16) 1_544 2_556
O8 P1 O6 122.41(16) . .
O8 P1 O4 109.37(16) . .
O6 P1 O4 104.49(16) . .
O8 P1 O1 105.45(16) . .
O6 P1 O1 110.07(16) . .
O4 P1 O1 103.59(16) . .
O7 P2 O5 123.37(17) . .
O7 P2 O2 109.83(17) . .
O5 P2 O2 104.57(16) . .
O7 P2 O3 103.64(16) . .
O5 P2 O3 109.06(16) . .
O2 P2 O3 105.14(17) . .
O11 P3 O15 122.14(17) 2_656 .
O11 P3 O13 110.00(17) 2_656 .
O15 P3 O13 105.09(16) . .
O11 P3 O16 103.65(17) 2_656 .
O15 P3 O16 111.22(17) . .
O13 P3 O16 103.30(19) . .
O12 P4 O10 121.96(17) . .
O12 P4 O14 104.79(16) . .
O10 P4 O14 109.93(17) . .
O12 P4 O9 109.17(17) . .
O10 P4 O9 104.92(16) . .
O14 P4 O9 104.96(16) . .
C71 O1 P1 128.1(3) . .
C61 O2 P2 127.6(3) . .
C51 O3 P2 122.7(3) . .
C81 O4 P1 121.5(3) . .
P2 O5 Zn3 160.32(18) . 1_566
P1 O6 Zn3 142.78(17) . 1_566
P2 O7 Zn1 144.15(17) . .
P1 O8 Zn1 144.43(18) . .
C11 O9 P4 123.0(3) . .
P4 O10 Zn2 141.63(18) . 2_556
P3 O11 Zn2 143.49(17) 2_656 .
P4 O12 Zn2 153.28(18) . .
C31 O13 P3 127.9(3) . .
C21 O14 P4 128.5(3) . .
P3 O15 Zn2 155.47(19) . .
C41 O16 P3 128.3(3) . .
O12A N1 O11A 123.0(7) . .
O12A N1 C14 120.1(9) . .
O11A N1 C14 116.9(8) . .
O21 N2 O22 123.0(5) . .
O21 N2 C25 118.5(4) . .
O22 N2 C25 118.5(4) . .
O31 N3 O32 123.4(4) . .
O31 N3 C34 118.6(4) . .
O32 N3 C34 118.1(4) . .
O41 N4 O42 125.5(7) . .
O41 N4 C44 118.6(8) . .
O42 N4 C44 115.9(7) . .
O51 N5 O52 125.6(7) . .
O51 N5 C54 119.3(8) . .
O52 N5 C54 115.2(8) . .
O61 N6 O62 124.0(7) . .
O61 N6 C64 119.6(8) . .
O62 N6 C64 116.3(8) . .
O71 N7 O72 123.2(7) . .
O71 N7 C74 119.4(8) . .
O72 N7 C74 117.4(8) . .
O82 N8 O81 125.0(6) . .
O82 N8 C84 116.9(7) . .
O81 N8 C84 118.0(7) . .
C1O N11 C1B 116.0(4) . .
C1O N11 Zn3 120.8(3) . .
C1B N11 Zn3 123.1(3) . .
C1I N12 C1C 115.3(4) . .
C1I N12 Zn2 124.3(3) . .
C1C N12 Zn2 120.3(3) . .
C2M N13 C2B 115.9(4) . .
C2M N13 Zn2 124.8(3) . .
C2B N13 Zn2 119.3(3) . .
C2G N14 C2E 116.3(4) . .
C2G N14 Zn1 120.5(3) . .
C2E N14 Zn1 122.8(3) . .
C1J C1A C1D 116.2(4) . .
C1J C1A C1G 123.2(5) . .
C1D C1A C1G 120.6(4) . .
N11 C1B C1J 123.7(4) . .
N12 C1C C1N 123.7(4) . .
C1O C1D C1A 120.0(4) . .
C1K C1E C1I 120.4(5) . .
C1M C1G C1A 113.0(4) . .
N12 C1I C1E 123.9(5) . .
C1A C1J C1B 120.5(5) . .
C1N C1K C1E 116.0(5) . .
C1N C1K C1L 121.0(5) . .
C1E C1K C1L 123.0(5) . .
C1M C1L C1K 115.4(5) . .
C1G C1M C1L 115.5(5) . .
C1K C1N C1C 120.7(5) . .
N11 C1O C1D 123.5(4) . .
C2G C2A C2I 120.1(4) . .
N13 C2B C2F 123.7(4) . .
C2E C2C C2I 120.1(4) . .
C2J C2D C2I 115.0(4) . .
N14 C2E C2C 123.2(4) . .
C2B C2F C2K 120.6(4) . .
N14 C2G C2A 123.7(4) . .
C2M C2H C2K 120.9(5) . .
C2C C2I C2A 116.5(4) . .
C2C C2I C2D 123.6(4) . .
C2A C2I C2D 119.9(4) . .
C2D C2J C2L 116.4(4) . .
C2H C2K C2F 115.3(4) . .
C2H C2K C2L 123.4(5) . .
C2F C2K C2L 121.2(4) . .
C2K C2L C2J 112.0(4) . .
N13 C2M C2H 123.5(4) . .
C16 C11 C12 120.3(5) . .
C16 C11 O9 117.7(4) . .
C12 C11 O9 121.9(5) . .
C13 C12 C11 119.3(6) . .
C14 C13 C12 119.7(6) . .
C13 C14 C15 122.9(6) . .
C13 C14 N1 120.4(7) . .
C15 C14 N1 116.7(7) . .
C14 C15 C16 117.7(6) . .
C11 C16 C15 120.1(6) . .
C22 C21 C26 120.7(4) . .
C22 C21 O14 115.1(4) . .
C26 C21 O14 124.1(4) . .
C23 C22 C21 120.0(4) . .
C25 C23 C22 119.1(5) . .
C25 C24 C26 120.2(5) . .
C24 C25 C23 121.3(5) . .
C24 C25 N2 119.7(4) . .
C23 C25 N2 119.0(4) . .
C24 C26 C21 118.6(4) . .
C32 C31 O13 115.7(4) . .
C32 C31 C36 120.6(4) . .
O13 C31 C36 123.7(4) . .
C33 C32 C31 120.4(4) . .
C32 C33 C34 118.8(4) . .
C33 C34 C35 121.5(5) . .
C33 C34 N3 119.2(4) . .
C35 C34 N3 119.4(4) . .
C36 C35 C34 119.8(5) . .
C35 C36 C31 118.9(5) . .
C46 C41 C42 120.1(5) . .
C46 C41 O16 118.9(4) . .
C42 C41 O16 120.7(5) . .
C41 C42 C43 119.5(5) . .
C44 C43 C42 119.2(5) . .
C45 C44 C43 122.0(5) . .
C45 C44 N4 119.6(6) . .
C43 C44 N4 118.4(6) . .
C44 C45 C46 119.0(6) . .
C41 C46 C45 120.1(5) . .
C52 C51 C56 121.1(5) . .
C52 C51 O3 122.2(5) . .
C56 C51 O3 116.6(4) . .
C51 C52 C53 119.4(6) . .
C54 C53 C52 118.8(6) . .
C53 C54 C55 123.6(5) . .
C53 C54 N5 120.0(7) . .
C55 C54 N5 116.4(7) . .
C54 C55 C56 117.9(6) . .
C51 C56 C55 119.2(6) . .
C66 C61 C62 119.7(5) . .
C66 C61 O2 124.0(5) . .
C62 C61 O2 116.2(4) . .
C61 C62 C63 120.3(6) . .
C64 C63 C62 118.8(7) . .
C63 C64 C65 121.4(6) . .
C63 C64 N6 118.6(7) . .
C65 C64 N6 120.0(7) . .
C64 C65 C66 119.6(6) . .
C61 C66 C65 119.9(6) . .
C76 C71 C72 121.3(5) . .
C76 C71 O1 123.6(4) . .
C72 C71 O1 115.0(4) . .
C73 C72 C71 119.4(6) . .
C72 C73 C74 119.2(6) . .
C73 C74 C75 122.0(5) . .
C73 C74 N7 119.1(7) . .
C75 C74 N7 118.8(7) . .
C74 C75 C76 118.5(6) . .
C71 C76 C75 119.5(5) . .
C82 C81 C86 121.7(5) . .
C82 C81 O4 119.0(5) . .
C86 C81 O4 119.2(4) . .
C81 C82 C83 119.0(6) . .
C84 C83 C82 118.5(6) . .
C85 C84 C83 123.0(5) . .
C85 C84 N8 118.4(6) . .
C83 C84 N8 118.6(6) . .
C84 C85 C86 118.1(6) . .
C81 C86 C85 119.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 2.105(3) .
Zn1 O8 2.105(3) 2_667
Zn1 O7 2.135(3) 2_667
Zn1 O7 2.135(3) .
Zn1 N14 2.156(3) 2_667
Zn1 N14 2.156(3) .
Zn2 O12 2.108(3) .
Zn2 O10 2.108(3) 2_556
Zn2 O15 2.109(3) .
Zn2 O11 2.137(3) .
Zn2 N13 2.159(3) .
Zn2 N12 2.175(4) .
Zn3 O6 2.102(3) 2_556
Zn3 O6 2.102(3) 1_544
Zn3 N11 2.142(3) 2_545
Zn3 N11 2.142(3) .
Zn3 O5 2.171(3) 1_544
Zn3 O5 2.171(3) 2_556
P1 O8 1.473(3) .
P1 O6 1.477(3) .
P1 O4 1.604(3) .
P1 O1 1.611(3) .
P2 O7 1.468(3) .
P2 O5 1.472(3) .
P2 O2 1.610(3) .
P2 O3 1.617(3) .
P3 O11 1.468(3) 2_656
P3 O15 1.472(3) .
P3 O13 1.597(3) .
P3 O16 1.604(3) .
P4 O12 1.473(3) .
P4 O10 1.474(3) .
P4 O14 1.602(3) .
P4 O9 1.607(3) .
O1 C71 1.376(5) .
O2 C61 1.387(5) .
O3 C51 1.386(5) .
O4 C81 1.395(5) .
O5 Zn3 2.171(3) 1_566
O6 Zn3 2.102(3) 1_566
O9 C11 1.381(5) .
O10 Zn2 2.108(3) 2_556
O11 P3 1.468(3) 2_656
O13 C31 1.383(5) .
O14 C21 1.385(5) .
O16 C41 1.373(5) .
O11A N1 1.245(9) .
O12A N1 1.173(9) .
O21 N2 1.218(5) .
O22 N2 1.221(5) .
O31 N3 1.218(5) .
O32 N3 1.228(5) .
O41 N4 1.193(8) .
O42 N4 1.216(8) .
O51 N5 1.212(9) .
O52 N5 1.230(9) .
O61 N6 1.195(8) .
O62 N6 1.233(8) .
O71 N7 1.168(8) .
O72 N7 1.211(8) .
O81 N8 1.219(7) .
O82 N8 1.215(7) .
N1 C14 1.471(7) .
N2 C25 1.469(6) .
N3 C34 1.458(6) .
N4 C44 1.485(7) .
N5 C54 1.483(7) .
N6 C64 1.469(7) .
N7 C74 1.475(7) .
N8 C84 1.482(7) .
N11 C1O 1.331(5) .
N11 C1B 1.336(5) .
N12 C1I 1.335(5) .
N12 C1C 1.339(5) .
N13 C2M 1.334(5) .
N13 C2B 1.340(5) .
N14 C2G 1.332(5) .
N14 C2E 1.343(5) .
C1A C1J 1.365(6) .
C1A C1D 1.393(6) .
C1A C1G 1.535(6) .
C1B C1J 1.377(6) .
C1C C1N 1.377(6) .
C1D C1O 1.379(6) .
C1E C1K 1.376(6) .
C1E C1I 1.382(6) .
C1G C1M 1.495(6) .
C1K C1N 1.372(6) .
C1K C1L 1.515(6) .
C1L C1M 1.510(7) .
C2A C2G 1.376(5) .
C2A C2I 1.383(6) .
C2B C2F 1.369(6) .
C2C C2E 1.379(6) .
C2C C2I 1.383(6) .
C2D C2J 1.503(6) .
C2D C2I 1.512(6) .
C2F C2K 1.387(6) .
C2H C2M 1.370(6) .
C2H C2K 1.386(6) .
C2J C2L 1.526(7) .
C2K C2L 1.501(6) .
C11 C16 1.372(6) .
C11 C12 1.375(7) .
C12 C13 1.373(7) .
C13 C14 1.343(8) .
C14 C15 1.363(8) .
C15 C16 1.387(7) .
C21 C22 1.381(6) .
C21 C26 1.385(6) .
C22 C23 1.372(6) .
C23 C25 1.371(6) .
C24 C25 1.370(6) .
C24 C26 1.377(6) .
C31 C32 1.376(6) .
C31 C36 1.391(6) .
C32 C33 1.372(6) .
C33 C34 1.373(6) .
C34 C35 1.378(6) .
C35 C36 1.372(6) .
C41 C46 1.365(6) .
C41 C42 1.365(6) .
C42 C43 1.379(7) .
C43 C44 1.356(7) .
C44 C45 1.343(8) .
C45 C46 1.378(7) .
C51 C52 1.376(6) .
C51 C56 1.380(6) .
C52 C53 1.383(7) .
C53 C54 1.338(8) .
C54 C55 1.377(8) .
C55 C56 1.386(7) .
C61 C66 1.345(7) .
C61 C62 1.353(7) .
C62 C63 1.384(8) .
C63 C64 1.333(9) .
C64 C65 1.344(8) .
C65 C66 1.372(7) .
C71 C76 1.369(6) .
C71 C72 1.376(6) .
C72 C73 1.367(7) .
C73 C74 1.371(8) .
C74 C75 1.372(7) .
C75 C76 1.384(7) .
C81 C82 1.367(6) .
C81 C86 1.367(7) .
C82 C83 1.388(7) .
C83 C84 1.366(8) .
C84 C85 1.361(7) .
C85 C86 1.387(7) .
