#------------------------------------------------------------------------------
#$Date: 2016-04-07 09:20:56 +0300 (Thu, 07 Apr 2016) $
#$Revision: 181952 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/48/7224851.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_7224851
loop_
_publ_author_name
'Li, Shuang'
'Song, Jian'
'Ni, Jue chen'
'Wang, Zhi Nan'
'Gao, Xue'
'Shi, Zhan'
'Bai, Fengying'
'Xing, Yong Heng'
_publ_section_title
;
 Photoelectric properties and potential nitro derivatives sensing by a
 highly luminescent of Zn (II) and Cd (II) metal-organic frameworks
 assembled by the flexible hexapodal ligand, 1,3,5-triazine-2,4,6-triamine
 hexaacetic acid
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA01933A
_journal_year                    2016
_chemical_formula_sum            'C30 H44 N12 Na2 O34 Zn5'
_chemical_formula_weight         1489.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-18 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7965(5)
_cell_length_b                   19.2984(10)
_cell_length_c                   24.7574(12)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.27
_cell_volume                     4680.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27817
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.5014
_exptl_absorpt_correction_T_min  0.3796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+5.6263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3616
_reflns_number_total             5694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra01933a2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7224851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.70574(5) 0.32490(2) 0.377157(19) 0.02217(12) Uani 1 1 d .
Zn2 Zn 0.64908(5) 0.47446(2) 0.65475(2) 0.02432(13) Uani 1 1 d .
Zn3 Zn 0.93959(11) 0.48898(6) 0.50085(4) 0.0347(3) Uani 0.50 1 d PD
Na1 Na 0.0350(2) 0.41718(9) 0.70510(7) 0.0367(4) Uani 1 1 d .
O1 O 0.8001(3) 0.28928(15) 0.44093(11) 0.0305(7) Uani 1 1 d .
O2 O 0.6612(4) 0.20175(17) 0.46228(12) 0.0373(8) Uani 1 1 d .
O3 O 1.0184(3) 0.16484(15) 0.59681(12) 0.0332(7) Uani 1 1 d .
O4 O 0.9566(3) 0.06105(15) 0.62369(13) 0.0364(8) Uani 1 1 d .
O5 O 0.4931(3) 0.03115(15) 0.66526(12) 0.0326(7) Uani 1 1 d .
O6 O 0.3211(3) 0.09483(15) 0.63679(12) 0.0315(7) Uani 1 1 d .
O7 O 0.1425(3) 0.23656(17) 0.68015(13) 0.0389(8) Uani 1 1 d .
O8 O 0.1395(3) 0.31546(15) 0.74428(12) 0.0338(7) Uani 1 1 d .
O9 O 0.7503(3) 0.46312(16) 0.58425(12) 0.0332(7) Uani 1 1 d .
O10 O 0.7275(4) 0.4644(2) 0.49518(13) 0.0562(11) Uani 1 1 d .
O11 O 0.4892(3) 0.45460(14) 0.70231(11) 0.0242(6) Uani 1 1 d .
O12 O 0.2628(3) 0.45286(17) 0.70373(12) 0.0360(8) Uani 1 1 d .
O13 O 1.0466(7) 0.4756(2) 0.56529(19) 0.086(2) Uani 1 1 d .
H13A H 1.117(6) 0.513(4) 0.541(3) 0.129 Uiso 1 1 d D
H13B H 1.018(9) 0.492(5) 0.578(2) 0.129 Uiso 1 1 d D
O14 O 0.9933(5) 0.6088(2) 0.52096(18) 0.0654(12) Uani 1 1 d D
H14A H 0.941(3) 0.6376(13) 0.508(2) 0.098 Uiso 1 1 d D
H14B H 1.0743(12) 0.6189(15) 0.520(3) 0.098 Uiso 1 1 d D
O15 O 0.7575(3) 0.53335(16) 0.70768(12) 0.0312(7) Uani 1 1 d D
H15A H 0.833(2) 0.534(2) 0.6929(15) 0.047 Uiso 1 1 d D
H15B H 0.756(4) 0.514(2) 0.7371(10) 0.047 Uiso 1 1 d D
O16 O 0.7687(4) 0.38974(16) 0.68167(13) 0.0328(8) Uani 1 1 d .
H16A H 0.725(5) 0.370(3) 0.7049(19) 0.049 Uiso 1 1 d D
H16B H 0.815(5) 0.370(3) 0.6615(19) 0.049 Uiso 1 1 d D
N1 N 0.7549(3) 0.20434(16) 0.56987(12) 0.0197(7) Uani 1 1 d .
N2 N 0.5896(3) 0.20253(16) 0.63727(13) 0.0202(7) Uani 1 1 d .
N3 N 0.4550(3) 0.30452(16) 0.65085(13) 0.0198(7) Uani 1 1 d .
N4 N 0.6240(3) 0.30218(17) 0.58121(13) 0.0211(8) Uani 1 1 d .
N5 N 0.4175(4) 0.20567(16) 0.70038(13) 0.0225(8) Uani 1 1 d .
N6 N 0.4950(3) 0.40098(16) 0.59786(13) 0.0207(7) Uani 1 1 d .
C1 C 0.7530(5) 0.2430(2) 0.47313(16) 0.0237(9) Uani 1 1 d .
C2 C 0.8263(4) 0.2411(2) 0.52702(15) 0.0226(9) Uani 1 1 d .
H2A H 0.9148 0.2196 0.5218 0.027 Uiso 1 1 calc R
H2B H 0.8420 0.2884 0.5388 0.027 Uiso 1 1 calc R
C3 C 0.7891(4) 0.13142(19) 0.58022(16) 0.0206(8) Uani 1 1 d .
H3A H 0.7808 0.1060 0.5466 0.025 Uiso 1 1 calc R
H3B H 0.7225 0.1126 0.6052 0.025 Uiso 1 1 calc R
C4 C 0.9306(4) 0.1187(2) 0.60311(15) 0.0209(9) Uani 1 1 d .
C5 C 0.4201(4) 0.0840(2) 0.66830(17) 0.0234(9) Uani 1 1 d .
C6 C 0.4525(4) 0.13487(19) 0.71333(16) 0.0244(9) Uani 1 1 d .
H6A H 0.4033 0.1211 0.7456 0.029 Uiso 1 1 calc R
H6B H 0.5493 0.1324 0.7214 0.029 Uiso 1 1 calc R
C7 C 0.3379(4) 0.2469(2) 0.73841(16) 0.0239(9) Uani 1 1 d .
H7A H 0.3891 0.2885 0.7470 0.029 Uiso 1 1 calc R
H7B H 0.3277 0.2207 0.7716 0.029 Uiso 1 1 calc R
C8 C 0.1983(4) 0.2680(2) 0.71919(17) 0.0257(9) Uani 1 1 d .
C9 C 0.4918(4) 0.2392(2) 0.66148(15) 0.0190(8) Uani 1 1 d .
C10 C 0.6538(4) 0.23670(18) 0.59694(15) 0.0172(8) Uani 1 1 d .
C11 C 0.5256(4) 0.33241(19) 0.61050(15) 0.0185(8) Uani 1 1 d .
C12 C 0.6827(5) 0.4523(2) 0.54148(19) 0.0315(11) Uani 1 1 d .
C13 C 0.3733(4) 0.4456(2) 0.67984(17) 0.0221(9) Uani 1 1 d .
C14 C 0.3656(4) 0.4283(2) 0.62028(16) 0.0223(9) Uani 1 1 d .
H14C H 0.2942 0.3943 0.6147 0.027 Uiso 1 1 calc R
H14D H 0.3404 0.4698 0.6005 0.027 Uiso 1 1 calc R
C15 C 0.5376(5) 0.4254(2) 0.54429(16) 0.0271(10) Uani 1 1 d .
H15C H 0.4763 0.4621 0.5330 0.033 Uiso 1 1 calc R
H15D H 0.5281 0.3876 0.5188 0.033 Uiso 1 1 calc R
O17 O -0.0082(4) 0.3399(2) 0.62929(15) 0.0500(10) Uani 1 1 d .
H17A H 0.052(7) 0.308(3) 0.642(2) 0.075 Uiso 1 1 d .
H17B H 0.029(7) 0.343(3) 0.600(2) 0.075 Uiso 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O6 Zn1 O7 122.61(13) 4_556 4_556
O6 Zn1 O1 98.54(13) 4_556 .
O7 Zn1 O1 121.60(14) 4_556 .
O6 Zn1 O3 121.49(12) 4_556 4_456
O7 Zn1 O3 90.17(13) 4_556 4_456
O1 Zn1 O3 102.31(12) . 4_456
O11 Zn2 O9 150.95(12) . .
O11 Zn2 O15 97.87(12) . .
O9 Zn2 O15 111.16(13) . .
O11 Zn2 O4 88.97(11) . 8_765
O9 Zn2 O4 90.68(13) . 8_765
O15 Zn2 O4 92.78(13) . 8_765
O11 Zn2 O16 95.75(12) . .
O9 Zn2 O16 85.22(13) . .
O15 Zn2 O16 86.55(13) . .
O4 Zn2 O16 175.28(13) 8_765 .
O11 Zn2 N6 75.53(11) . .
O9 Zn2 N6 75.44(12) . .
O15 Zn2 N6 173.39(12) . .
O4 Zn2 N6 87.00(11) 8_765 .
O16 Zn2 N6 94.20(12) . .
Zn3 Zn3 O13 76.6(2) 5_766 5_766
Zn3 Zn3 O13 64.0(2) 5_766 .
O13 Zn3 O13 140.55(12) 5_766 .
Zn3 Zn3 O14 90.03(17) 5_766 5_766
O13 Zn3 O14 94.93(19) 5_766 5_766
O13 Zn3 O14 85.46(18) . 5_766
Zn3 Zn3 O10 171.07(16) 5_766 .
O13 Zn3 O10 95.7(2) 5_766 .
O13 Zn3 O10 123.6(2) . .
O14 Zn3 O10 95.12(18) 5_766 .
Zn3 Zn3 O14 58.68(14) 5_766 .
O13 Zn3 O14 78.81(17) 5_766 .
O13 Zn3 O14 80.77(16) . .
O14 Zn3 O14 148.70(8) 5_766 .
O10 Zn3 O14 115.91(15) . .
Zn3 Zn3 H13A 31(2) 5_766 .
O13 Zn3 H13A 107(2) 5_766 .
O13 Zn3 H13A 34(2) . .
O14 Zn3 H13A 94(2) 5_766 .
O10 Zn3 H13A 155(2) . .
O14 Zn3 H13A 60(2) . .
Zn3 Zn3 H13B 71(2) 5_766 .
O13 Zn3 H13B 144(2) 5_766 .
O13 Zn3 H13B 15(3) . .
O14 Zn3 H13B 99(3) 5_766 .
O10 Zn3 H13B 116(2) . .
O14 Zn3 H13B 73(3) . .
H13A Zn3 H13B 39.4(12) . .
O12 Na1 O8 80.83(12) . .
O12 Na1 O5 80.52(12) . 8_665
O8 Na1 O5 161.35(14) . 8_665
O12 Na1 O17 109.60(14) . .
O8 Na1 O17 83.42(13) . .
O5 Na1 O17 102.84(14) 8_665 .
O12 Na1 O11 95.85(12) . 6_557
O8 Na1 O11 86.64(11) . 6_557
O5 Na1 O11 95.31(11) 8_665 6_557
O17 Na1 O11 150.68(15) . 6_557
O12 Na1 O16 165.72(13) . 1_455
O8 Na1 O16 109.46(12) . 1_455
O5 Na1 O16 88.91(11) 8_665 1_455
O17 Na1 O16 63.28(12) . 1_455
O11 Na1 O16 94.66(12) 6_557 1_455
O12 Na1 H17A 99.6(15) . .
O8 Na1 H17A 64.1(14) . .
O5 Na1 H17A 119.3(14) 8_665 .
O17 Na1 H17A 20.1(14) . .
O11 Na1 H17A 143.8(14) 6_557 .
O16 Na1 H17A 77.1(15) 1_455 .
C1 O1 Zn1 125.2(3) . .
C4 O3 Zn1 132.7(3) . 4_556
C4 O4 Zn2 138.8(3) . 8_755
C5 O5 Na1 130.6(3) . 8_655
C5 O6 Zn1 133.4(3) . 4_456
C8 O7 Zn1 135.2(3) . 4_456
C8 O8 Na1 126.3(3) . .
C12 O9 Zn2 118.9(3) . .
C12 O10 Zn3 108.9(3) . .
C13 O11 Zn2 117.8(3) . .
C13 O11 Na1 122.1(3) . 6_657
Zn2 O11 Na1 117.74(13) . 6_657
C13 O12 Na1 143.8(3) . .
Zn3 O13 Zn3 39.45(12) 5_766 .
Zn3 O13 H13A 41(3) 5_766 .
Zn3 O13 H13A 79(3) . .
Zn3 O13 H13B 111(8) 5_766 .
Zn3 O13 H13B 98(8) . .
H13A O13 H13B 104(8) . .
Zn3 O14 Zn3 31.30(8) 5_766 .
Zn3 O14 H14A 136(4) 5_766 .
Zn3 O14 H14A 116(2) . .
Zn3 O14 H14B 84(3) 5_766 .
Zn3 O14 H14B 116(3) . .
H14A O14 H14B 116(2) . .
Zn2 O15 H15A 101(3) . .
Zn2 O15 H15B 108(4) . .
H15A O15 H15B 114.0(19) . .
Zn2 O16 Na1 116.52(14) . 1_655
Zn2 O16 H16A 107(4) . .
Na1 O16 H16A 116(4) 1_655 .
Zn2 O16 H16B 120(4) . .
Na1 O16 H16B 71(4) 1_655 .
H16A O16 H16B 122(5) . .
C10 N1 C2 119.3(3) . .
C10 N1 C3 121.6(3) . .
C2 N1 C3 119.0(3) . .
C9 N2 C10 114.1(3) . .
C11 N3 C9 112.9(3) . .
C11 N4 C10 113.9(3) . .
C9 N5 C6 118.5(3) . .
C9 N5 C7 118.7(3) . .
C6 N5 C7 120.0(3) . .
C11 N6 C15 116.6(3) . .
C11 N6 C14 116.0(3) . .
C15 N6 C14 117.9(3) . .
C11 N6 Zn2 106.4(2) . .
C15 N6 Zn2 98.9(2) . .
C14 N6 Zn2 95.9(2) . .
O2 C1 O1 125.3(4) . .
O2 C1 C2 121.5(4) . .
O1 C1 C2 113.2(4) . .
N1 C2 C1 115.2(3) . .
N1 C2 H2A 108.5 . .
C1 C2 H2A 108.5 . .
N1 C2 H2B 108.5 . .
C1 C2 H2B 108.5 . .
H2A C2 H2B 107.5 . .
N1 C3 C4 115.4(3) . .
N1 C3 H3A 108.4 . .
C4 C3 H3A 108.4 . .
N1 C3 H3B 108.4 . .
C4 C3 H3B 108.4 . .
H3A C3 H3B 107.5 . .
O3 C4 O4 123.0(4) . .
O3 C4 C3 117.9(3) . .
O4 C4 C3 118.8(4) . .
O5 C5 O6 122.6(4) . .
O5 C5 C6 116.9(4) . .
O6 C5 C6 120.4(4) . .
N5 C6 C5 113.5(3) . .
N5 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N5 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N5 C7 C8 115.4(3) . .
N5 C7 H7A 108.4 . .
C8 C7 H7A 108.4 . .
N5 C7 H7B 108.4 . .
C8 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
O8 C8 O7 122.2(4) . .
O8 C8 C7 117.4(4) . .
O7 C8 C7 120.4(4) . .
N2 C9 N3 127.2(4) . .
N2 C9 N5 116.6(3) . .
N3 C9 N5 116.1(3) . .
N1 C10 N2 118.9(3) . .
N1 C10 N4 116.6(3) . .
N2 C10 N4 124.6(4) . .
N3 C11 N4 127.2(3) . .
N3 C11 N6 116.2(3) . .
N4 C11 N6 116.5(3) . .
O10 C12 O9 123.5(5) . .
O10 C12 C15 115.9(4) . .
O9 C12 C15 120.6(4) . .
O12 C13 O11 123.5(4) . .
O12 C13 C14 116.5(4) . .
O11 C13 C14 119.9(4) . .
N6 C14 C13 113.6(3) . .
N6 C14 H14C 108.8 . .
C13 C14 H14C 108.8 . .
N6 C14 H14D 108.8 . .
C13 C14 H14D 108.8 . .
H14C C14 H14D 107.7 . .
N6 C15 C12 114.7(3) . .
N6 C15 H15C 108.6 . .
C12 C15 H15C 108.6 . .
N6 C15 H15D 108.6 . .
C12 C15 H15D 108.6 . .
H15C C15 H15D 107.6 . .
Na1 O17 H17A 92(4) . .
Na1 O17 H17B 124(5) . .
H17A O17 H17B 94(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 1.948(3) 4_556
Zn1 O7 1.950(3) 4_556
Zn1 O1 1.954(3) .
Zn1 O3 1.955(3) 4_456
Zn2 O11 1.997(3) .
Zn2 O9 2.019(3) .
Zn2 O15 2.034(3) .
Zn2 O4 2.111(3) 8_765
Zn2 O16 2.119(3) .
Zn2 N6 2.505(3) .
Zn3 Zn3 1.258(2) 5_766
Zn3 O13 1.780(5) 5_766
Zn3 O13 1.926(5) .
Zn3 O14 2.069(4) 5_766
Zn3 O10 2.136(4) .
Zn3 O14 2.422(4) .
Zn3 H13A 2.06(6) .
Zn3 H13B 2.06(6) .
Na1 O12 2.336(4) .
Na1 O8 2.417(4) .
Na1 O5 2.426(3) 8_665
Na1 O17 2.435(4) .
Na1 O11 2.445(3) 6_557
Na1 O16 2.724(4) 1_455
Na1 H17A 2.63(6) .
O1 C1 1.283(5) .
O2 C1 1.231(5) .
O3 C4 1.247(5) .
O3 Zn1 1.955(3) 4_556
O4 C4 1.251(5) .
O4 Zn2 2.111(3) 8_755
O5 C5 1.248(5) .
O5 Na1 2.426(3) 8_655
O6 C5 1.262(5) .
O6 Zn1 1.948(3) 4_456
O7 C8 1.265(5) .
O7 Zn1 1.950(3) 4_456
O8 C8 1.248(5) .
O9 C12 1.267(6) .
O10 C12 1.250(5) .
O11 C13 1.276(5) .
O11 Na1 2.445(3) 6_657
O12 C13 1.242(5) .
O13 Zn3 1.780(5) 5_766
O13 H13A 1.16(7) .
O13 H13B 0.53(9) .
O14 Zn3 2.069(4) 5_766
O14 H14A 0.821(10) .
O14 H14B 0.817(10) .
O15 H15A 0.827(10) .
O15 H15B 0.821(10) .
O16 Na1 2.724(4) 1_655
O16 H16A 0.81(5) .
O16 H16B 0.77(5) .
N1 C10 1.349(5) .
N1 C2 1.456(5) .
N1 C3 1.469(5) .
N2 C9 1.333(5) .
N2 C10 1.352(5) .
N3 C11 1.329(5) .
N3 C9 1.337(5) .
N4 C11 1.340(5) .
N4 C10 1.354(5) .
N5 C9 1.370(5) .
N5 C6 1.445(5) .
N5 C7 1.459(5) .
N6 C11 1.392(5) .
N6 C15 1.468(5) .
N6 C14 1.481(5) .
C1 C2 1.515(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.517(6) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C5 C6 1.519(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.504(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C12 C15 1.514(6) .
C13 C14 1.513(6) .
C14 H14C 0.9700 .
C14 H14D 0.9700 .
C15 H15C 0.9700 .
C15 H15D 0.9700 .
O17 H17A 0.90(6) .
O17 H17B 0.82(6) .
