#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512007.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_4512007
loop_
_publ_author_name
'Ordonez, Carlos'
'Fonari, Marina'
'Lindline, Jennifer'
'Wei, Qiang'
'Timofeeva, Tatiana'
_publ_section_title
;
 How Structure-Directing Cations Tune the Fluorescence of Metal--Organic
 Frameworks
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5452
_journal_paper_doi               10.1021/cg5006133
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety
'C57 H46.82 N7 O27 Zn6, 2(C2.50 H4.50 N0.50 O0.50), 2(C5 H9 N O)'
_chemical_formula_sum            'C36 H37.5 N5 O15 Zn3'
_chemical_formula_weight         976.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.463(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.366(2)
_cell_length_b                   13.439(3)
_cell_length_c                   26.969(5)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.22
_cell_volume                     4461.5(15)
_computing_cell_refinement       'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2005)'
_computing_data_reduction        'SAINT+ ver. 6.2 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL ver. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27980
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1994
_refine_diff_density_max         2.986
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1826P)²+45.8211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2772
_reflns_number_gt                5272
_reflns_number_total             6328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zn-BTC-IM.cif
_cod_data_source_block           zn-btc-im
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4512007--4512019.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_original_formula_sum        'C36 H37.50 N5 O15 Zn3'
_cod_database_code               4512007
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.07929(8) -0.06726(7) 1.03004(3) 0.0270(3) Uani 1 1 d . . .
Zn2 Zn 0.10874(8) 0.03650(7) 0.63385(3) 0.0302(4) Uani 1 1 d . . .
Zn3 Zn -0.02776(8) 0.18017(8) 0.71611(4) 0.0327(4) Uani 1 1 d . . .
O1 O 0.1335(5) -0.0369(4) 0.6968(2) 0.0351(15) Uani 1 1 d . B .
O2 O 0.0074(5) 0.0413(5) 0.7357(2) 0.0354(15) Uani 1 1 d . B .
O3 O 0.1001(6) -0.0948(5) 0.9567(2) 0.0420(16) Uani 1 1 d . . .
O4 O 0.1743(5) 0.0568(5) 1.0287(3) 0.0420(16) Uani 1 1 d . . .
O5 O 0.3633(5) -0.2902(5) 0.7938(2) 0.0389(16) Uani 1 1 d . . .
O6 O 0.3109(6) -0.3381(5) 0.8669(2) 0.0431(17) Uani 1 1 d . . .
O7 O 0.4183(6) 0.2730(6) 1.1481(3) 0.0483(18) Uani 1 1 d . . .
O8 O 0.4539(6) 0.4266(6) 1.1211(3) 0.058(2) Uani 1 1 d . . .
O9 O 0.3963(7) 0.4765(6) 0.9323(3) 0.061(2) Uani 1 1 d . . .
O10 O 0.2329(8) 0.4371(6) 0.8994(3) 0.067(2) Uani 1 1 d . . .
O11 O -0.0132(6) 0.0061(5) 0.9119(2) 0.0460(18) Uani 1 1 d . . .
O12 O 0.0575(5) 0.1529(6) 0.9802(2) 0.0439(17) Uani 1 1 d . . .
O13 O 0.1816(5) -0.1675(5) 1.0627(2) 0.0402(16) Uani 1 1 d . . .
N1 N -0.0070(7) 0.2537(7) 0.7811(3) 0.045(2) Uani 1 1 d . B .
N2 N 0.0678(8) 0.3333(8) 0.8459(4) 0.061(3) Uani 1 1 d . B .
H2 H 0.1078 0.3756 0.8631 0.073 Uiso 1 1 calc R . .
N3 N 0.3280(8) -0.2718(7) 1.0677(4) 0.061(3) Uani 1 1 d . . .
C1 C 0.2208(7) 0.2231(7) 1.0140(3) 0.032(2) Uani 1 1 d . . .
C2 C 0.2277(8) 0.2905(7) 0.9760(3) 0.034(2) Uani 1 1 d . . .
H2A H 0.1831 0.2828 0.9465 0.041 Uiso 1 1 calc R . .
C3 C 0.2990(8) 0.3687(8) 0.9809(3) 0.039(2) Uani 1 1 d . . .
C4 C 0.3603(8) 0.3843(7) 1.0261(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.4074 0.4383 1.0297 0.051 Uiso 1 1 calc R . .
C5 C 0.3518(7) 0.3199(7) 1.0659(3) 0.034(2) Uani 1 1 d . . .
C6 C 0.2841(7) 0.2359(7) 1.0594(3) 0.033(2) Uani 1 1 d . . .
H6 H 0.2814 0.1896 1.0849 0.040 Uiso 1 1 calc R . .
C7 C 0.1433(8) 0.1375(7) 1.0074(3) 0.035(2) Uani 1 1 d . . .
C8 C 0.0606(8) -0.0579(7) 0.9164(3) 0.034(2) Uani 1 1 d . . .
C9 C 0.1058(7) -0.0927(7) 0.8700(3) 0.033(2) Uani 1 1 d . . .
C10 C 0.1800(7) -0.1712(6) 0.8706(3) 0.031(2) Uani 1 1 d . . .
H10 H 0.2003 -0.2046 0.9002 0.037 Uiso 1 1 calc R . .
C11 C 0.2235(7) -0.1996(7) 0.8273(3) 0.0297(19) Uani 1 1 d . . .
C12 C 0.1948(7) -0.1507(6) 0.7834(3) 0.0287(19) Uani 1 1 d . . .
H12 H 0.2262 -0.1692 0.7547 0.034 Uiso 0.91(19) 1 calc PR . .
C13 C 0.1189(7) -0.0734(6) 0.7812(3) 0.0283(19) Uani 1 1 d . B .
C14 C 0.0747(7) -0.0453(7) 0.8249(3) 0.031(2) Uani 1 1 d . . .
H14 H 0.0238 0.0058 0.8239 0.037 Uiso 1 1 calc R . .
C15 C 0.0844(7) -0.0191(6) 0.7341(3) 0.0291(19) Uani 1 1 d . . .
C16 C 0.3063(8) -0.2815(7) 0.8293(3) 0.034(2) Uani 1 1 d . . .
C17 C 0.4121(8) 0.3388(8) 1.1148(4) 0.048(3) Uani 1 1 d . . .
C18 C 0.3114(8) 0.4332(8) 0.9316(6) 0.069(4) Uani 1 1 d . . .
C19 C 0.0615(11) 0.3231(10) 0.7963(5) 0.062(3) Uani 1 1 d . . .
H19 H 0.1010 0.3608 0.7754 0.074 Uiso 1 1 calc R B .
C20 C 0.0008(9) 0.2661(10) 0.8646(4) 0.056(3) Uani 1 1 d . . .
H20 H -0.0104 0.2568 0.8979 0.067 Uiso 1 1 calc R B .
C21 C -0.0464(9) 0.2154(10) 0.8249(4) 0.051(3) Uani 1 1 d . B .
H21 H -0.0964 0.1639 0.8262 0.062 Uiso 1 1 calc R . .
C22 C 0.2713(8) -0.1951(7) 1.0491(4) 0.043(2) Uani 1 1 d . . .
C23 C 0.2967(13) -0.3368(12) 1.1073(6) 0.081(4) Uani 1 1 d . . .
H23A H 0.3488 -0.3308 1.1359 0.121 Uiso 1 1 calc R . .
H23B H 0.2946 -0.4045 1.0959 0.121 Uiso 1 1 calc R . .
H23C H 0.2262 -0.3178 1.1162 0.121 Uiso 1 1 calc R . .
C24 C 0.4298(10) -0.2870(10) 1.0492(6) 0.070(4) Uani 1 1 d . . .
H24A H 0.4394 -0.3562 1.0404 0.084 Uiso 1 1 calc R . .
H24B H 0.4888 -0.2672 1.0734 0.084 Uiso 1 1 calc R . .
C25 C 0.4238(11) -0.2180(11) 1.0016(6) 0.079(4) Uani 1 1 d . . .
H25A H 0.4926 -0.1851 0.9986 0.094 Uiso 1 1 calc R . .
H25B H 0.4034 -0.2557 0.9715 0.094 Uiso 1 1 calc R . .
C26 C 0.3358(9) -0.1436(9) 1.0119(5) 0.057(3) Uani 1 1 d . . .
H26A H 0.3677 -0.0824 1.0257 0.068 Uiso 1 1 calc R . .
H26B H 0.2902 -0.1281 0.9817 0.068 Uiso 1 1 calc R . .
O14 O 0.0785(15) 0.4869(14) 0.7094(6) 0.161(7) Uani 1 1 d D . .
C28 C 0.1248(19) 0.5408(16) 0.6797(7) 0.128(8) Uani 1 1 d D . .
C29 C 0.180(2) 0.6366(16) 0.6906(9) 0.134(8) Uani 1 1 d D . .
H29A H 0.2387 0.6313 0.7168 0.161 Uiso 1 1 calc R . .
H29B H 0.1295 0.6884 0.6987 0.161 Uiso 1 1 calc R . .
C30 C 0.2204(19) 0.6515(15) 0.6381(9) 0.136(9) Uani 1 1 d D . .
H30A H 0.2096 0.7201 0.6276 0.164 Uiso 1 1 calc R . .
H30B H 0.2974 0.6367 0.6395 0.164 Uiso 1 1 calc R . .
C31 C 0.1633(10) 0.5889(10) 0.6048(4) 0.125(8) Uani 1 1 d D . .
H31A H 0.1121 0.6267 0.5827 0.150 Uiso 1 1 calc R . .
H31B H 0.2126 0.5544 0.5848 0.150 Uiso 1 1 calc R . .
N4 N 0.1111(10) 0.5243(10) 0.6308(4) 0.116(6) Uani 1 1 d RD . .
C27 C 0.0442(10) 0.4448(10) 0.6071(4) 0.135(9) Uani 1 1 d RD . .
H27A H -0.0297 0.4534 0.6143 0.202 Uiso 1 1 calc R . .
H27B H 0.0706 0.3816 0.6197 0.202 Uiso 1 1 calc R . .
H27C H 0.0480 0.4470 0.5717 0.202 Uiso 1 1 calc R . .
O1S O 0.552(2) 0.252(2) 0.7857(8) 0.113(3) Uani 0.50 1 d PDU A -1
C1S C 0.597(3) 0.278(3) 0.7483(10) 0.113(3) Uani 0.50 1 d PDU A -1
C2S C 0.681(3) 0.354(3) 0.7433(11) 0.113(3) Uani 0.50 1 d PDU A -1
H2S1 H 0.7514 0.3336 0.7589 0.136 Uiso 0.50 1 calc PR A -1
H2S2 H 0.6614 0.4184 0.7560 0.136 Uiso 0.50 1 calc PR A -1
C3S C 0.675(3) 0.351(3) 0.6848(11) 0.113(3) Uani 0.50 1 d PDU A -1
H3S1 H 0.6368 0.4098 0.6712 0.136 Uiso 0.50 1 calc PR A -1
H3S2 H 0.7478 0.3522 0.6743 0.136 Uiso 0.50 1 calc PR A -1
C4S C 0.621(3) 0.266(3) 0.6671(10) 0.113(3) Uani 0.50 1 d PDU A -1
H4S1 H 0.5696 0.2815 0.6388 0.136 Uiso 0.50 1 calc PR A -1
H4S2 H 0.6723 0.2170 0.6572 0.136 Uiso 0.50 1 calc PR A -1
N1S N 0.570(2) 0.233(2) 0.7056(9) 0.113(3) Uani 0.50 1 d PDU A -1
C5S C 0.507(3) 0.141(2) 0.7001(13) 0.113(3) Uani 0.50 1 d PDU A -1
H5S1 H 0.5520 0.0879 0.6904 0.170 Uiso 0.50 1 calc PR A -1
H5S2 H 0.4466 0.1499 0.6752 0.170 Uiso 0.50 1 calc PR A -1
H5S3 H 0.4794 0.1246 0.7313 0.170 Uiso 0.50 1 calc PR A -1
O1K O -0.191(2) 0.1528(18) 0.7303(9) 0.113(3) Uani 0.50 1 d PDU B -2
C1K C -0.224(3) 0.066(2) 0.7275(12) 0.113(3) Uani 0.50 1 d PDU B -2
C2K C -0.267(3) -0.003(2) 0.7630(10) 0.113(3) Uani 0.50 1 d PDU B -2
H2K1 H -0.3332 0.0196 0.7759 0.136 Uiso 0.50 1 calc PR B -2
H2K2 H -0.2139 -0.0243 0.7897 0.136 Uiso 0.50 1 calc PR B -2
C3K C -0.287(3) -0.084(2) 0.7188(12) 0.113(3) Uani 0.50 1 d PDU B -2
H3K1 H -0.2195 -0.1051 0.7068 0.136 Uiso 0.50 1 calc PR B -2
H3K2 H -0.3262 -0.1417 0.7293 0.136 Uiso 0.50 1 calc PR B -2
C4K C -0.350(3) -0.029(2) 0.6831(12) 0.113(3) Uani 0.50 1 d PDU B -2
H4K1 H -0.3551 -0.0608 0.6507 0.136 Uiso 0.50 1 calc PR B -2
H4K2 H -0.4226 -0.0169 0.6927 0.136 Uiso 0.50 1 calc PR B -2
N1K N -0.290(2) 0.0562(18) 0.6838(9) 0.113(3) Uani 0.50 1 d PDU B -2
C5K C -0.354(3) 0.151(2) 0.6741(14) 0.113(3) Uani 0.50 1 d PDU B -2
H5K1 H -0.3545 0.1875 0.7046 0.170 Uiso 0.50 1 calc PR B -2
H5K2 H -0.4269 0.1351 0.6614 0.170 Uiso 0.50 1 calc PR B -2
H5K3 H -0.3202 0.1902 0.6501 0.170 Uiso 0.50 1 calc PR B -2
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'
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 Zn1 O11 102.8(3) . 3_557
O13 Zn1 O4 102.6(3) . .
O11 Zn1 O4 87.6(3) 3_557 .
O13 Zn1 O12 99.3(3) . 3_557
O11 Zn1 O12 86.7(3) 3_557 3_557
O4 Zn1 O12 158.1(3) . 3_557
O13 Zn1 O3 99.8(3) . .
O11 Zn1 O3 157.2(3) 3_557 .
O4 Zn1 O3 90.3(3) . .
O12 Zn1 O3 86.9(3) 3_557 .
O13 Zn1 Zn1 173.0(2) . 3_557
O11 Zn1 Zn1 83.20(19) 3_557 3_557
O4 Zn1 Zn1 81.21(19) . 3_557
O12 Zn1 Zn1 77.15(19) 3_557 3_557
O3 Zn1 Zn1 74.08(19) . 3_557
O9 Zn2 O6 108.6(3) 2_546 2_556
O9 Zn2 O1 124.8(3) 2_546 .
O6 Zn2 O1 113.8(3) 2_556 .
O9 Zn2 O8 89.9(4) 2_546 4_565
O6 Zn2 O8 105.4(3) 2_556 4_565
O1 Zn2 O8 110.2(3) . 4_565
O9 Zn2 C18 27.5(4) 2_546 2_546
O6 Zn2 C18 103.6(3) 2_556 2_546
O1 Zn2 C18 106.9(4) . 2_546
O8 Zn2 C18 117.0(4) 4_565 2_546
O2 Zn3 O7 126.2(3) . 4_565
O2 Zn3 N1 103.0(3) . .
O7 Zn3 N1 130.7(4) 4_565 .
O2 Zn3 O5 91.2(3) . 2_556
O7 Zn3 O5 93.8(3) 4_565 2_556
N1 Zn3 O5 88.4(3) . 2_556
O2 Zn3 O1K 88.7(7) . .
O7 Zn3 O1K 88.9(7) 4_565 .
N1 Zn3 O1K 88.4(7) . .
O5 Zn3 O1K 176.8(7) 2_556 .
C15 O1 Zn2 123.6(6) . .
C15 O2 Zn3 138.5(6) . .
C8 O3 Zn1 133.7(6) . .
C7 O4 Zn1 123.8(6) . .
C16 O5 Zn3 137.3(6) . 2_546
C16 O6 Zn2 119.6(6) . 2_546
C17 O7 Zn3 115.3(7) . 4_666
C17 O8 Zn2 128.4(6) . 4_666
C18 O9 Zn2 103.6(9) . 2_556
C8 O11 Zn1 123.6(6) . 3_557
C7 O12 Zn1 129.2(7) . 3_557
C22 O13 Zn1 127.7(7) . .
C19 N1 C21 105.3(9) . .
C19 N1 Zn3 130.8(8) . .
C21 N1 Zn3 121.6(8) . .
C19 N2 C20 108.9(10) . .
C22 N3 C24 116.0(11) . .
C22 N3 C23 125.3(11) . .
C24 N3 C23 118.6(10) . .
C2 C1 C6 120.1(9) . .
C2 C1 C7 120.2(8) . .
C6 C1 C7 119.8(8) . .
C3 C2 C1 121.3(9) . .
C2 C3 C4 119.5(9) . .
C2 C3 C18 116.5(9) . .
C4 C3 C18 123.9(10) . .
C3 C4 C5 120.6(10) . .
C4 C5 C6 119.4(9) . .
C4 C5 C17 121.0(10) . .
C6 C5 C17 119.7(9) . .
C1 C6 C5 119.0(8) . .
O12 C7 O4 127.7(9) . .
O12 C7 C1 116.1(8) . .
O4 C7 C1 116.1(8) . .
O11 C8 O3 125.2(8) . .
O11 C8 C9 117.6(8) . .
O3 C8 C9 117.2(8) . .
C14 C9 C10 118.8(8) . .
C14 C9 C8 119.5(8) . .
C10 C9 C8 121.6(8) . .
C11 C10 C9 120.4(8) . .
C12 C11 C10 120.4(8) . .
C12 C11 C16 120.1(8) . .
C10 C11 C16 119.4(8) . .
C11 C12 C13 120.6(8) . .
C12 C13 C14 118.8(8) . .
C12 C13 C15 122.4(8) . .
C14 C13 C15 118.9(8) . .
C9 C14 C13 120.9(8) . .
O1 C15 O2 125.6(8) . .
O1 C15 C13 118.1(8) . .
O2 C15 C13 116.3(8) . .
O5 C16 O6 125.0(8) . .
O5 C16 C11 118.4(8) . .
O6 C16 C11 116.6(8) . .
O7 C17 O8 123.5(10) . .
O7 C17 C5 120.6(10) . .
O8 C17 C5 115.9(10) . .
O9 C18 O10 128.0(12) . .
O9 C18 C3 113.8(11) . .
O10 C18 C3 118.2(9) . .
O9 C18 Zn2 48.9(6) . 2_556
O10 C18 Zn2 79.5(8) . 2_556
C3 C18 Zn2 162.1(7) . 2_556
N1 C19 N2 111.3(11) . .
C21 C20 N2 105.9(10) . .
C20 C21 N1 108.6(11) . .
O13 C22 N3 124.9(11) . .
O13 C22 C26 126.6(9) . .
N3 C22 C26 108.4(9) . .
N3 C24 C25 103.2(9) . .
C26 C25 C24 102.5(11) . .
C22 C26 C25 104.6(10) . .
O14 C28 N4 120.8(19) . .
O14 C28 C29 127(2) . .
N4 C28 C29 110.8(14) . .
C28 C29 C30 96.6(14) . .
C31 C30 C29 108.9(15) . .
N4 C31 C30 107.5(10) . .
C31 N4 C28 113.2(9) . .
C31 N4 C27 122.1 . .
C28 N4 C27 124.6(9) . .
O1S C1S N1S 119(2) . .
O1S C1S C2S 130(2) . .
N1S C1S C2S 111.1(19) . .
C1S C2S C3S 96.4(18) . .
C4S C3S C2S 110(2) . .
N1S C4S C3S 104.8(19) . .
C1S N1S C4S 115.1(18) . .
C1S N1S C5S 124(2) . .
C4S N1S C5S 119(2) . .
C1K O1K Zn3 118(2) . .
O1K C1K N1K 108(2) . .
O1K C1K C2K 134(3) . .
N1K C1K C2K 106(2) . .
C1K C2K C3K 89.0(18) . .
C4K C3K C2K 101(2) . .
N1K C4K C3K 99.8(19) . .
C4K N1K C1K 111.6(18) . .
C4K N1K C5K 116(2) . .
C1K N1K C5K 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.995(6) .
Zn1 O11 2.009(6) 3_557
Zn1 O4 2.042(7) .
Zn1 O12 2.044(7) 3_557
Zn1 O3 2.053(6) .
Zn1 Zn1 3.0223(18) 3_557
Zn2 O9 1.953(8) 2_546
Zn2 O6 1.958(6) 2_556
Zn2 O1 1.962(6) .
Zn2 O8 1.976(8) 4_565
Zn2 C18 2.520(12) 2_546
Zn3 O2 1.977(6) .
Zn3 O7 1.994(7) 4_565
Zn3 N1 2.006(8) .
Zn3 O5 2.114(6) 2_556
Zn3 O1K 2.12(3) .
O1 C15 1.246(11) .
O2 C15 1.255(11) .
O3 C8 1.252(11) .
O4 C7 1.268(12) .
O5 C16 1.248(11) .
O5 Zn3 2.114(6) 2_546
O6 C16 1.264(11) .
O6 Zn2 1.958(6) 2_546
O7 C17 1.257(14) .
O7 Zn3 1.994(7) 4_666
O8 C17 1.293(14) .
O8 Zn2 1.976(8) 4_666
O9 C18 1.199(13) .
O9 Zn2 1.953(8) 2_556
O10 C18 1.242(15) .
O11 C8 1.251(12) .
O11 Zn1 2.009(6) 3_557
O12 C7 1.248(11) .
O12 Zn1 2.044(7) 3_557
O13 C22 1.257(12) .
N1 C19 1.299(15) .
N1 C21 1.418(14) .
N2 C19 1.341(15) .
N2 C20 1.354(16) .
N3 C22 1.319(13) .
N3 C24 1.412(16) .
N3 C23 1.461(17) .
C1 C2 1.376(13) .
C1 C6 1.400(13) .
C1 C7 1.497(14) .
C2 C3 1.371(14) .
C3 C4 1.388(15) .
C3 C18 1.606(16) .
C4 C5 1.392(14) .
C5 C6 1.406(14) .
C5 C17 1.473(14) .
C8 C9 1.493(12) .
C9 C14 1.393(13) .
C9 C10 1.398(13) .
C10 C11 1.383(12) .
C11 C12 1.372(12) .
C11 C16 1.500(13) .
C12 C13 1.397(12) .
C13 C14 1.398(12) .
C13 C15 1.493(12) .
C18 Zn2 2.520(12) 2_556
C20 C21 1.354(17) .
C22 C26 1.508(16) .
C24 C25 1.58(2) .
C25 C26 1.523(16) .
O14 C28 1.256(19) .
C28 N4 1.33(2) .
C28 C29 1.47(2) .
C29 C30 1.56(2) .
C30 C31 1.38(2) .
C31 N4 1.3228 .
N4 C27 1.4618 .
O1S C1S 1.24(2) .
C1S N1S 1.32(2) .
C1S C2S 1.47(3) .
C2S C3S 1.57(3) .
C3S C4S 1.38(3) .
C4S N1S 1.341(17) .
N1S C5S 1.467(17) .
O1K C1K 1.24(2) .
C1K N1K 1.38(2) .
C1K C2K 1.47(3) .
C2K C3K 1.61(3) .
C3K C4K 1.39(3) .
C4K N1K 1.359(18) .
N1K C5K 1.503(18) .
