#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223175.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_7223175
loop_
_publ_author_name
'Shi, Yi-Xiang'
'Hu, Fei-Long'
'Zhang, Wen-Hua'
'Lang, Jian-Ping'
_publ_section_title
;
 A unique Zn(ii)-based MOF fluorescent probe for the dual detection of
 nitroaromatics and ketones in water
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9404
_journal_paper_doi               10.1039/C5CE02000J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C68 H56 N4 O14 Zn2'
_chemical_formula_weight         1283.95
_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_block_doi                 10.5517/cc14mcqv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-12 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.590(2)
_cell_angle_beta                 103.901(3)
_cell_angle_gamma                90.697(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8430(6)
_cell_length_b                   14.7287(5)
_cell_length_c                   15.9263(4)
_cell_measurement_reflns_used    11017
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.4110
_cell_measurement_theta_min      3.5450
_cell_volume                     2923.91(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21799
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.620
_exptl_absorpt_correction_T_max  0.7377
_exptl_absorpt_correction_T_min  0.7170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.537
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         9914
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0830
_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)+(0.1312P)²+6.4523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.2397
_reflns_number_gt                8425
_reflns_number_total             9914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02000j2.cif
_cod_data_source_block           g150306b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223175--7223176.cif.
;
_cod_original_cell_volume        2923.91(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223175
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
C1 C 0.6797(6) 0.2174(4) 0.0930(5) 0.0656(17) Uani 1 1 d . . .
H1 H 0.7324 0.1893 0.0713 0.079 Uiso 1 1 calc R . .
C2 C 0.6669(8) 0.3072(5) 0.0811(6) 0.081(2) Uani 1 1 d . A .
H2 H 0.7087 0.3387 0.0505 0.098 Uiso 1 1 calc R . .
C3 C 0.5925(7) 0.3524(4) 0.1138(5) 0.077(2) Uani 1 1 d . . .
C4 C 0.5304(6) 0.3003(5) 0.1567(5) 0.071(2) Uani 1 1 d . A .
H4 H 0.4776 0.3272 0.1791 0.085 Uiso 1 1 calc R . .
C5 C 0.5484(5) 0.2087(4) 0.1651(4) 0.0510(13) Uani 1 1 d . . .
H5 H 0.5073 0.1745 0.1943 0.061 Uiso 1 1 calc R A .
C6 C 0.5940(7) 0.4526(6) 0.1015(6) 0.0511(18) Uani 0.66 1 d PD A 1
H6 H 0.6360 0.4766 0.0668 0.061 Uiso 0.66 1 calc PR A 1
C7 C 0.5393(7) 0.5069(6) 0.1374(6) 0.0500(18) Uani 0.66 1 d PD A 1
H7 H 0.4942 0.4822 0.1692 0.060 Uiso 0.66 1 calc PR A 1
C18 C 1.3847(7) 0.9457(6) 0.3912(6) 0.0503(18) Uani 0.66 1 d PD B 1
H18 H 1.3220 0.9717 0.3989 0.060 Uiso 0.66 1 calc PR B 1
C19 C 1.4632(8) 0.9979(6) 0.3814(6) 0.0511(18) Uani 0.66 1 d PD B 1
H19 H 1.5270 0.9722 0.3759 0.061 Uiso 0.66 1 calc PR B 1
C7' C 0.5896(14) 0.5159(10) 0.1112(12) 0.0500(18) Uani 0.34 1 d PD A 2
H7' H 0.6475 0.5099 0.0861 0.060 Uiso 0.34 1 calc PRD A 2
C6' C 0.5401(15) 0.4493(12) 0.1329(12) 0.0511(18) Uani 0.34 1 d PD A 2
H6' H 0.4812 0.4543 0.1569 0.061 Uiso 0.34 1 calc PR A 2
C19' C 1.3934(15) 1.0057(12) 0.3816(12) 0.0511(18) Uani 0.34 1 d PD B 2
H19' H 1.3206 0.9993 0.3792 0.061 Uiso 0.34 1 calc PR B 2
C18' C 1.4581(15) 0.9390(12) 0.3874(12) 0.0503(18) Uani 0.34 1 d PD B 2
H18' H 1.5309 0.9441 0.3897 0.060 Uiso 0.34 1 calc PR B 2
C8 C 0.5448(6) 0.6081(4) 0.1303(5) 0.0649(18) Uani 1 1 d . . .
C9 C 0.4805(8) 0.6517(5) 0.1709(6) 0.083(2) Uani 1 1 d . A .
H9 H 0.4379 0.6182 0.1994 0.100 Uiso 1 1 calc R . .
C10 C 0.4753(7) 0.7442(5) 0.1717(6) 0.077(2) Uani 1 1 d . . .
H10 H 0.4301 0.7710 0.2021 0.093 Uiso 1 1 calc R A .
C11 C 0.5912(9) 0.7547(6) 0.0895(8) 0.098(3) Uani 1 1 d . . .
H11 H 0.6292 0.7897 0.0584 0.118 Uiso 1 1 calc R A .
C12 C 0.6022(8) 0.6622(6) 0.0878(7) 0.096(3) Uani 1 1 d . A .
H12 H 0.6485 0.6363 0.0579 0.115 Uiso 1 1 calc RD . .
C13 C 1.2896(6) 0.7120(4) 0.3809(5) 0.0635(17) Uani 1 1 d . . .
H13 H 1.2220 0.6863 0.3763 0.076 Uiso 1 1 calc R . .
C14 C 1.2989(8) 0.8032(5) 0.3853(6) 0.085(3) Uani 1 1 d . B .
H14 H 1.2387 0.8378 0.3849 0.102 Uiso 1 1 calc R . .
C15 C 1.3936(9) 0.8448(4) 0.3902(5) 0.081(3) Uani 1 1 d . . .
C16 C 1.4818(7) 0.7888(5) 0.3969(6) 0.080(2) Uani 1 1 d . B .
H16 H 1.5499 0.8141 0.4031 0.096 Uiso 1 1 calc R . .
C17 C 1.4677(5) 0.6956(4) 0.3943(5) 0.0639(17) Uani 1 1 d . . .
H17 H 1.5275 0.6589 0.4009 0.077 Uiso 1 1 calc R B .
C20 C 1.4518(7) 1.0993(4) 0.3790(4) 0.0653(18) Uani 1 1 d . . .
C21 C 1.3609(7) 1.1540(5) 0.3645(5) 0.079(2) Uani 1 1 d . B .
H21 H 1.2930 1.1275 0.3561 0.095 Uiso 1 1 calc R . .
C22 C 1.3721(6) 1.2467(5) 0.3628(5) 0.0684(18) Uani 1 1 d . . .
H22 H 1.3107 1.2816 0.3528 0.082 Uiso 1 1 calc R B .
C23 C 1.5523(6) 1.2368(4) 0.3894(5) 0.0603(15) Uani 1 1 d . . .
H23 H 1.6193 1.2652 0.3993 0.072 Uiso 1 1 calc R B .
C24 C 1.5485(7) 1.1439(5) 0.3909(5) 0.0695(19) Uani 1 1 d . B .
H24 H 1.6115 1.1111 0.4000 0.083 Uiso 1 1 calc R . .
C25 C 1.2685(4) 0.4540(3) 0.4755(3) 0.0406(11) Uani 1 1 d . . .
C26 C 1.2014(4) 0.4045(3) 0.5247(3) 0.0396(10) Uani 1 1 d . . .
C27 C 1.0955(5) 0.3811(5) 0.4865(4) 0.0602(16) Uani 1 1 d . . .
H27 H 1.0650 0.3986 0.4301 0.072 Uiso 1 1 calc R . .
C28 C 1.0355(5) 0.3322(5) 0.5314(4) 0.0638(18) Uani 1 1 d . . .
H28 H 0.9647 0.3166 0.5050 0.077 Uiso 1 1 calc R . .
C29 C 1.0794(4) 0.3059(4) 0.6152(3) 0.0438(11) Uani 1 1 d . . .
C30 C 1.1853(4) 0.3289(4) 0.6543(3) 0.0437(11) Uani 1 1 d . . .
H30 H 1.2157 0.3110 0.7106 0.052 Uiso 1 1 calc R . .
C31 C 1.2448(4) 0.3784(4) 0.6093(3) 0.0430(11) Uani 1 1 d . . .
H31 H 1.3152 0.3946 0.6360 0.052 Uiso 1 1 calc R . .
C32 C 1.0535(5) 0.2331(4) 0.7437(3) 0.0454(12) Uani 1 1 d . . .
H32A H 1.0757 0.2880 0.7779 0.055 Uiso 1 1 calc R . .
H32B H 1.1147 0.1933 0.7512 0.055 Uiso 1 1 calc R . .
C33 C 0.9632(4) 0.1865(4) 0.7720(3) 0.0404(11) Uani 1 1 d . . .
C34 C 0.8976(5) 0.2389(4) 0.8087(4) 0.0514(13) Uani 1 1 d . . .
H34 H 0.9106 0.3011 0.8153 0.062 Uiso 1 1 calc R . .
C35 C 0.8129(5) 0.2007(4) 0.8361(4) 0.0594(15) Uani 1 1 d . . .
H35 H 0.7698 0.2366 0.8617 0.071 Uiso 1 1 calc R . .
C36 C 0.7929(5) 0.1088(4) 0.8250(4) 0.0571(15) Uani 1 1 d . . .
H36 H 0.7351 0.0827 0.8421 0.069 Uiso 1 1 calc R . .
C37 C 0.8586(5) 0.0550(4) 0.7884(4) 0.0482(12) Uani 1 1 d . . .
H37 H 0.8458 -0.0074 0.7827 0.058 Uiso 1 1 calc R . .
C38 C 0.9438(4) 0.0933(3) 0.7600(3) 0.0390(11) Uani 1 1 d . . .
C39 C 1.0165(4) 0.0325(4) 0.7240(3) 0.0467(12) Uani 1 1 d . . .
H39A H 1.0496 0.0676 0.6859 0.056 Uiso 1 1 calc R . .
H39B H 1.0732 0.0114 0.7713 0.056 Uiso 1 1 calc R . .
C40 C 0.9090(4) -0.0336(3) 0.5924(3) 0.0399(11) Uani 1 1 d . . .
C41 C 0.8976(4) 0.0489(3) 0.5492(3) 0.0411(11) Uani 1 1 d . . .
H41 H 0.9266 0.1020 0.5780 0.049 Uiso 1 1 calc R . .
C42 C 0.8428(4) 0.0508(4) 0.4636(3) 0.0422(11) Uani 1 1 d . . .
H42 H 0.8360 0.1059 0.4349 0.051 Uiso 1 1 calc R . .
C43 C 0.7975(4) -0.0267(4) 0.4190(3) 0.0392(11) Uani 1 1 d . . .
C44 C 0.8106(5) -0.1086(4) 0.4624(4) 0.0463(12) Uani 1 1 d . . .
H44 H 0.7822 -0.1618 0.4333 0.056 Uiso 1 1 calc R . .
C45 C 0.8651(5) -0.1119(4) 0.5479(4) 0.0476(12) Uani 1 1 d . . .
H45 H 0.8727 -0.1672 0.5763 0.057 Uiso 1 1 calc R . .
C46 C 0.7400(4) -0.0250(4) 0.3246(4) 0.0445(12) Uani 1 1 d . . .
C47 C 1.2612(4) 0.4743(4) 0.1820(4) 0.0430(12) Uani 1 1 d . . .
C48 C 1.2069(4) 0.4743(3) 0.0876(3) 0.0380(10) Uani 1 1 d . . .
C49 C 1.1639(4) 0.5524(3) 0.0456(3) 0.0424(11) Uani 1 1 d . . .
H49 H 1.1715 0.6070 0.0764 0.051 Uiso 1 1 calc R . .
C50 C 1.1101(4) 0.5512(3) -0.0407(3) 0.0429(11) Uani 1 1 d . . .
H50 H 1.0830 0.6046 -0.0676 0.051 Uiso 1 1 calc R . .
C51 C 1.0968(4) 0.4702(3) -0.0866(3) 0.0384(10) Uani 1 1 d . . .
C52 C 1.1389(5) 0.3911(4) -0.0452(3) 0.0460(12) Uani 1 1 d . . .
H52 H 1.1303 0.3362 -0.0757 0.055 Uiso 1 1 calc R . .
C53 C 1.1929(5) 0.3938(4) 0.0405(4) 0.0461(12) Uani 1 1 d . . .
H53 H 1.2206 0.3405 0.0673 0.055 Uiso 1 1 calc R . .
C54 C 0.9884(4) 0.5354(4) -0.2160(3) 0.0451(12) Uani 1 1 d . . .
H54A H 0.9537 0.5679 -0.1772 0.054 Uiso 1 1 calc R . .
H54B H 0.9328 0.5131 -0.2647 0.054 Uiso 1 1 calc R . .
C55 C 1.0612(4) 0.6008(3) -0.2488(3) 0.0385(10) Uani 1 1 d . . .
C56 C 1.1481(5) 0.5669(4) -0.2754(4) 0.0479(12) Uani 1 1 d . . .
H56 H 1.1633 0.5054 -0.2699 0.058 Uiso 1 1 calc R . .
C57 C 1.2134(5) 0.6249(4) -0.3106(4) 0.0556(14) Uani 1 1 d . . .
H57 H 1.2700 0.6015 -0.3306 0.067 Uiso 1 1 calc R . .
C58 C 1.1937(5) 0.7158(4) -0.3155(4) 0.0554(14) Uani 1 1 d . . .
H58 H 1.2387 0.7547 -0.3366 0.066 Uiso 1 1 calc R . .
C59 C 1.1076(5) 0.7498(4) -0.2892(4) 0.0498(13) Uani 1 1 d . . .
H59 H 1.0938 0.8116 -0.2941 0.060 Uiso 1 1 calc R . .
C60 C 1.0403(4) 0.6931(3) -0.2550(3) 0.0373(10) Uani 1 1 d . . .
C61 C 0.9480(4) 0.7352(4) -0.2276(3) 0.0443(11) Uani 1 1 d . . .
H61A H 0.9209 0.7858 -0.2645 0.053 Uiso 1 1 calc R . .
H61B H 0.8904 0.6909 -0.2319 0.053 Uiso 1 1 calc R . .
C62 C 0.9192(4) 0.8151(4) -0.1046(3) 0.0448(12) Uani 1 1 d . . .
C63 C 0.8101(4) 0.8236(4) -0.1400(3) 0.0438(11) Uani 1 1 d . . .
H63 H 0.7782 0.7959 -0.1927 0.053 Uiso 1 1 calc R . .
C64 C 0.7491(4) 0.8737(4) -0.0962(3) 0.0443(11) Uani 1 1 d . . .
H64 H 0.6759 0.8790 -0.1203 0.053 Uiso 1 1 calc R . .
C65 C 0.7938(4) 0.9161(3) -0.0175(3) 0.0392(10) Uani 1 1 d . . .
C66 C 0.9027(5) 0.9068(5) 0.0165(4) 0.0632(18) Uani 1 1 d . . .
H66 H 0.9342 0.9334 0.0700 0.076 Uiso 1 1 calc R . .
C67 C 0.9654(5) 0.8590(6) -0.0271(4) 0.070(2) Uani 1 1 d . . .
H67 H 1.0391 0.8562 -0.0043 0.084 Uiso 1 1 calc R . .
C68 C 0.7249(4) 0.9667(4) 0.0301(3) 0.0415(11) Uani 1 1 d . . .
N1 N 0.6223(4) 0.1667(3) 0.1333(3) 0.0459(10) Uani 1 1 d . A .
N2 N 0.5298(5) 0.7970(3) 0.1326(4) 0.0626(14) Uani 1 1 d . A .
N3 N 1.3705(4) 0.6565(3) 0.3826(3) 0.0431(10) Uani 1 1 d . B .
N4 N 1.4665(4) 1.2887(3) 0.3747(3) 0.0505(11) Uani 1 1 d . B .
O1 O 1.3624(3) 0.4769(4) 0.5096(3) 0.0645(12) Uani 1 1 d . . .
O2 O 1.2281(3) 0.4683(3) 0.3960(2) 0.0543(10) Uani 1 1 d . B .
O3 O 1.0146(3) 0.2551(3) 0.6537(2) 0.0539(10) Uani 1 1 d . . .
O4 O 0.9613(3) -0.0446(3) 0.6771(2) 0.0487(9) Uani 1 1 d . . .
O5 O 0.7292(3) 0.0528(3) 0.2906(2) 0.0522(9) Uani 1 1 d . A .
O6 O 0.7086(4) -0.0957(3) 0.2857(3) 0.0667(12) Uani 1 1 d . . .
O7 O 1.2940(4) 0.4024(3) 0.2178(3) 0.0587(10) Uani 1 1 d . . .
O8 O 1.2700(3) 0.5498(3) 0.2224(2) 0.0493(9) Uani 1 1 d . B .
O9 O 1.0440(3) 0.4592(2) -0.1712(2) 0.0470(9) Uani 1 1 d . . .
O10 O 0.9862(3) 0.7656(3) -0.1404(3) 0.0588(11) Uani 1 1 d . . .
O11 O 0.7676(3) 0.9900(3) 0.1077(2) 0.0556(10) Uani 1 1 d . . .
O12 O 0.6304(4) 0.9810(4) -0.0039(3) 0.0688(13) Uani 1 1 d . . .
O13 O 1.4832(3) 0.4708(2) 0.3559(2) 0.0430(8) Uani 1 1 d . B .
H13B H 1.4754 0.4302 0.3165 0.052 Uiso 1 1 d R . .
H13C H 1.4973 0.4429 0.4037 0.052 Uiso 1 1 d R . .
O14 O 0.5152(3) -0.0206(2) 0.1497(2) 0.0463(8) Uani 1 1 d . A .
H14B H 0.5209 -0.0619 0.1873 0.056 Uiso 1 1 d R . .
H14C H 0.5024 -0.0476 0.1007 0.056 Uiso 1 1 d R . .
Zn1 Zn 0.66041(5) 0.03429(4) 0.16655(4) 0.0395(2) Uani 1 1 d . . .
Zn2 Zn 1.33827(5) 0.52301(4) 0.34488(4) 0.0375(2) 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 0.0181 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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5DT03094C 2015
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
N1 C1 C2 124.1(7) . .
N1 C1 H1 117.9 . .
C2 C1 H1 117.9 . .
C1 C2 C3 120.3(8) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C2 C3 C4 116.8(6) . .
C2 C3 C6 113.9(8) . .
C4 C3 C6 129.3(9) . .
C2 C3 C6' 148.6(9) . .
C4 C3 C6' 94.5(9) . .
C6 C3 C6' 34.8(7) . .
C5 C4 C3 119.0(7) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.8(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C7 C6 C3 122.3(9) . .
C7 C6 H6 118.8 . .
C3 C6 H6 118.8 . .
C6 C7 C8 123.2(8) . .
C6 C7 H7 118.4 . .
C8 C7 H7 118.4 . .
C19 C18 C15 121.1(9) . .
C19 C18 H18 119.4 . .
C15 C18 H18 119.4 . .
C18 C19 C20 120.7(8) . .
C18 C19 H19 119.7 . .
C20 C19 H19 119.7 . .
C6' C7' C8 113.3(17) . .
C6' C7' H7' 123.3 . .
C8 C7' H7' 123.3 . .
C7' C6' C3 111.7(16) . .
C7' C6' H6' 124.1 . .
C3 C6' H6' 124.2 . .
C18' C19' C20 111.9(17) . .
C18' C19' H19' 124.0 . .
C20 C19' H19' 124.0 . .
C19' C18' C15 109.6(16) . .
C19' C18' H18' 125.2 . .
C15 C18' H18' 125.2 . .
C9 C8 C12 115.5(6) . .
C9 C8 C7 113.6(7) . .
C12 C8 C7 130.9(8) . .
C9 C8 C7' 146.2(9) . .
C12 C8 C7' 98.3(9) . .
C7 C8 C7' 32.8(6) . .
C8 C9 C10 121.7(7) . .
C8 C9 H9 119.2 . .
C10 C9 H9 119.2 . .
N2 C10 C9 124.0(8) . .
N2 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
N2 C11 C12 123.9(8) . .
N2 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C8 C12 C11 119.8(8) . .
C8 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N3 C13 C14 124.4(8) . .
N3 C13 H13 117.8 . .
C14 C13 H13 117.8 . .
C15 C14 C13 120.9(8) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C16 116.4(6) . .
C14 C15 C18 112.0(8) . .
C16 C15 C18 131.5(9) . .
C14 C15 C18' 147.5(9) . .
C16 C15 C18' 96.0(9) . .
C18 C15 C18' 35.9(7) . .
C17 C16 C15 119.9(7) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
N3 C17 C16 121.9(7) . .
N3 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C24 C20 C21 116.2(6) . .
C24 C20 C19 112.5(7) . .
C21 C20 C19 131.3(7) . .
C24 C20 C19' 146.0(9) . .
C21 C20 C19' 97.6(9) . .
C19 C20 C19' 34.2(7) . .
C22 C21 C20 120.0(7) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
N4 C22 C21 123.1(7) . .
N4 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N4 C23 C24 124.1(7) . .
N4 C23 H23 118.0 . .
C24 C23 H23 118.0 . .
C20 C24 C23 120.0(7) . .
C20 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
O1 C25 O2 120.8(5) . .
O1 C25 C26 121.4(5) . .
O2 C25 C26 117.8(5) . .
C27 C26 C31 118.6(5) . .
C27 C26 C25 120.9(5) . .
C31 C26 C25 120.4(5) . .
C28 C27 C26 120.5(5) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 120.5(5) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
O3 C29 C28 116.3(5) . .
O3 C29 C30 124.0(5) . .
C28 C29 C30 119.7(5) . .
C31 C30 C29 119.6(5) . .
C31 C30 H30 120.2 . .
C29 C30 H30 120.2 . .
C30 C31 C26 121.1(5) . .
C30 C31 H31 119.4 . .
C26 C31 H31 119.4 . .
O3 C32 C33 107.3(4) . .
O3 C32 H32A 110.3 . .
C33 C32 H32A 110.3 . .
O3 C32 H32B 110.3 . .
C33 C32 H32B 110.3 . .
H32A C32 H32B 108.5 . .
C34 C33 C38 120.2(5) . .
C34 C33 C32 118.0(5) . .
C38 C33 C32 121.8(5) . .
C33 C34 C35 121.1(5) . .
C33 C34 H34 119.4 . .
C35 C34 H34 119.4 . .
C36 C35 C34 119.3(6) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C35 C36 C37 120.2(5) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C36 C37 C38 120.7(5) . .
C36 C37 H37 119.6 . .
C38 C37 H37 119.6 . .
C37 C38 C33 118.4(5) . .
C37 C38 C39 119.4(5) . .
C33 C38 C39 122.1(5) . .
O4 C39 C38 113.1(5) . .
O4 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
O4 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
O4 C40 C45 115.8(5) . .
O4 C40 C41 125.0(5) . .
C45 C40 C41 119.2(5) . .
C42 C41 C40 119.3(5) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C41 C42 C43 122.0(5) . .
C41 C42 H42 119.0 . .
C43 C42 H42 119.0 . .
C42 C43 C44 118.2(5) . .
C42 C43 C46 121.9(5) . .
C44 C43 C46 119.8(5) . .
C45 C44 C43 120.7(5) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
C44 C45 C40 120.7(5) . .
C44 C45 H45 119.7 . .
C40 C45 H45 119.7 . .
O6 C46 O5 124.2(5) . .
O6 C46 C43 120.1(5) . .
O5 C46 C43 115.7(5) . .
O7 C47 O8 122.7(5) . .
O7 C47 C48 120.0(5) . .
O8 C47 C48 117.3(5) . .
C53 C48 C49 117.7(5) . .
C53 C48 C47 120.0(5) . .
C49 C48 C47 122.2(5) . .
C50 C49 C48 121.9(5) . .
C50 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
C49 C50 C51 119.5(5) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
O9 C51 C50 125.5(5) . .
O9 C51 C52 115.2(4) . .
C50 C51 C52 119.3(5) . .
C53 C52 C51 120.3(5) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C52 C53 C48 121.2(5) . .
C52 C53 H53 119.4 . .
C48 C53 H53 119.4 . .
O9 C54 C55 113.4(4) . .
O9 C54 H54A 108.9 . .
C55 C54 H54A 108.9 . .
O9 C54 H54B 108.9 . .
C55 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C56 C55 C60 119.7(5) . .
C56 C55 C54 118.9(5) . .
C60 C55 C54 121.4(5) . .
C55 C56 C57 120.2(5) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C58 C57 C56 119.9(5) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C57 C58 C59 120.0(5) . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C58 C59 C60 121.2(5) . .
C58 C59 H59 119.4 . .
C60 C59 H59 119.4 . .
C55 C60 C59 118.9(5) . .
C55 C60 C61 123.0(5) . .
C59 C60 C61 118.1(5) . .
O10 C61 C60 107.4(4) . .
O10 C61 H61A 110.2 . .
C60 C61 H61A 110.2 . .
O10 C61 H61B 110.2 . .
C60 C61 H61B 110.2 . .
H61A C61 H61B 108.5 . .
O10 C62 C67 116.1(5) . .
O10 C62 C63 124.7(5) . .
C67 C62 C63 119.2(5) . .
C64 C63 C62 119.5(5) . .
C64 C63 H63 120.2 . .
C62 C63 H63 120.2 . .
C63 C64 C65 121.9(5) . .
C63 C64 H64 119.1 . .
C65 C64 H64 119.1 . .
C66 C65 C64 117.7(5) . .
C66 C65 C68 121.6(5) . .
C64 C65 C68 120.6(5) . .
C67 C66 C65 121.3(5) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 C62 120.3(6) . .
C66 C67 H67 119.9 . .
C62 C67 H67 119.9 . .
O12 C68 O11 122.1(5) . .
O12 C68 C65 120.9(5) . .
O11 C68 C65 116.9(5) . .
C1 N1 C5 117.0(5) . .
C1 N1 Zn1 122.4(4) . .
C5 N1 Zn1 119.7(4) . .
C10 N2 C11 115.0(6) . .
C13 N3 C17 116.2(5) . .
C13 N3 Zn2 119.2(4) . .
C17 N3 Zn2 123.5(4) . .
C23 N4 C22 116.8(5) . .
C25 O2 Zn2 109.0(3) . .
C29 O3 C32 118.2(4) . .
C40 O4 C39 118.2(4) . .
C46 O5 Zn1 107.0(3) . .
C47 O8 Zn2 106.1(3) . .
C51 O9 C54 118.6(4) . .
C62 O10 C61 117.9(4) . .
C68 O11 Zn1 111.4(3) . 1_565
Zn2 O13 H13B 105.7 . .
Zn2 O13 H13C 105.7 . .
H13B O13 H13C 106.2 . .
Zn1 O14 H14B 105.8 . .
Zn1 O14 H14C 105.8 . .
H14B O14 H14C 106.3 . .
O11 Zn1 O5 108.86(17) 1_545 .
O11 Zn1 O14 123.36(17) 1_545 .
O5 Zn1 O14 111.36(17) . .
O11 Zn1 N1 110.4(2) 1_545 .
O5 Zn1 N1 99.31(18) . .
O14 Zn1 N1 100.57(17) . .
O2 Zn2 O8 107.62(16) . .
O2 Zn2 O13 123.58(17) . .
O8 Zn2 O13 110.81(16) . .
O2 Zn2 N3 112.28(19) . .
O8 Zn2 N3 95.40(17) . .
O13 Zn2 N3 103.54(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.319(8) .
C1 C2 1.344(10) .
C1 H1 0.9300 .
C2 C3 1.368(13) .
C2 H2 0.9300 .
C3 C4 1.396(12) .
C3 C6 1.491(11) .
C3 C6' 1.64(2) .
C4 C5 1.375(9) .
C4 H4 0.9300 .
C5 N1 1.333(8) .
C5 H5 0.9300 .
C6 C7 1.287(12) .
C6 H6 0.9300 .
C7 C8 1.498(11) .
C7 H7 0.9300 .
C18 C19 1.299(12) .
C18 C15 1.492(10) .
C18 H18 0.9300 .
C19 C20 1.503(11) .
C19 H19 0.9300 .
C7' C6' 1.258(16) .
C7' C8 1.537(18) .
C7' H7' 0.9300 .
C6' H6' 0.9300 .
C19' C18' 1.285(17) .
C19' C20 1.57(2) .
C19' H19' 0.9300 .
C18' C15 1.61(2) .
C18' H18' 0.9300 .
C8 C9 1.332(12) .
C8 C12 1.368(12) .
C9 C10 1.364(11) .
C9 H9 0.9300 .
C10 N2 1.300(10) .
C10 H10 0.9300 .
C11 N2 1.321(12) .
C11 C12 1.373(12) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N3 1.326(8) .
C13 C14 1.347(10) .
C13 H13 0.9300 .
C14 C15 1.340(14) .
C14 H14 0.9300 .
C15 C16 1.393(13) .
C16 C17 1.382(10) .
C16 H16 0.9300 .
C17 N3 1.339(8) .
C17 H17 0.9300 .
C20 C24 1.369(11) .
C20 C21 1.400(12) .
C21 C22 1.372(10) .
C21 H21 0.9300 .
C22 N4 1.326(9) .
C22 H22 0.9300 .
C23 N4 1.324(8) .
C23 C24 1.370(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O1 1.239(7) .
C25 O2 1.268(7) .
C25 C26 1.486(7) .
C26 C27 1.388(8) .
C26 C31 1.389(7) .
C27 C28 1.373(9) .
C27 H27 0.9300 .
C28 C29 1.380(8) .
C28 H28 0.9300 .
C29 O3 1.367(7) .
C29 C30 1.389(8) .
C30 C31 1.374(8) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 O3 1.442(6) .
C32 C33 1.503(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.375(8) .
C33 C38 1.395(8) .
C34 C35 1.382(9) .
C34 H34 0.9300 .
C35 C36 1.376(9) .
C35 H35 0.9300 .
C36 C37 1.388(9) .
C36 H36 0.9300 .
C37 C38 1.395(8) .
C37 H37 0.9300 .
C38 C39 1.506(7) .
C39 O4 1.436(7) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 O4 1.367(6) .
C40 C45 1.388(8) .
C40 C41 1.393(7) .
C41 C42 1.376(8) .
C41 H41 0.9300 .
C42 C43 1.385(7) .
C42 H42 0.9300 .
C43 C44 1.388(8) .
C43 C46 1.508(7) .
C44 C45 1.376(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 O6 1.220(7) .
C46 O5 1.267(7) .
C47 O7 1.238(7) .
C47 O8 1.268(7) .
C47 C48 1.497(7) .
C48 C53 1.384(8) .
C48 C49 1.389(8) .
C49 C50 1.381(8) .
C49 H49 0.9300 .
C50 C51 1.382(7) .
C50 H50 0.9300 .
C51 O9 1.362(6) .
C51 C52 1.394(8) .
C52 C53 1.374(8) .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 O9 1.439(7) .
C54 C55 1.516(7) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.383(8) .
C55 C60 1.389(7) .
C56 C57 1.403(8) .
C56 H56 0.9300 .
C57 C58 1.365(9) .
C57 H57 0.9300 .
C58 C59 1.371(9) .
C58 H58 0.9300 .
C59 C60 1.399(8) .
C59 H59 0.9300 .
C60 C61 1.497(7) .
C61 O10 1.424(7) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 O10 1.356(7) .
C62 C67 1.385(9) .
C62 C63 1.386(8) .
C63 C64 1.381(8) .
C63 H63 0.9300 .
C64 C65 1.386(7) .
C64 H64 0.9300 .
C65 C66 1.382(8) .
C65 C68 1.496(7) .
C66 C67 1.379(9) .
C66 H66 0.9300 .
C67 H67 0.9300 .
C68 O12 1.226(7) .
C68 O11 1.269(7) .
N1 Zn1 2.060(4) .
N3 Zn2 2.057(4) .
O2 Zn2 1.963(4) .
O5 Zn1 1.975(4) .
O8 Zn2 1.983(4) .
O11 Zn1 1.956(4) 1_565
O13 Zn2 1.992(4) .
O13 H13B 0.8500 .
O13 H13C 0.8499 .
O14 Zn1 1.981(4) .
O14 H14B 0.8499 .
O14 H14C 0.8500 .
Zn1 O11 1.956(4) 1_545
