#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/20/4512009.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_4512009
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         '2(C35 H31 N9 O13 Zn3),4(C1.25 N0.25 O0.25)'
_chemical_formula_sum            'C75 H71 N19 O27 Zn6'
_chemical_formula_weight         2062.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 110.667(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.656(15)
_cell_length_b                   24.838(14)
_cell_length_c                   10.191(6)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      4.18
_cell_volume                     6313(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20708
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         4.18
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2100
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1289P)²+60.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.2720
_reflns_number_gt                3724
_reflns_number_total             4622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Zn-BTC-2IM.cif
_cod_data_source_block           zn-btc-2im
_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      'C2/m  '
_cod_database_code               4512009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.00406(3) 1.0000 0.85790(7) 0.0303(2) Uani 1 2 d S . .
Zn2 Zn 0.70101(4) 1.0000 1.17128(9) 0.0601(4) Uani 1 2 d S . .
Zn3 Zn 1.0000 0.69780(4) 0.5000 0.0554(3) Uani 1 2 d S . .
O1 O 0.6764(2) 1.0000 0.8877(6) 0.093(3) Uani 0.50 1 d P B .
O2 O 0.7515(2) 1.0000 1.0691(5) 0.0560(18) Uani 0.50 1 d P B .
O3 O 0.7511(2) 1.0000 1.3687(5) 0.062(2) Uani 0.50 1 d P B .
O4 O 0.6762(3) 1.0000 1.4112(6) 0.123(4) Uani 0.50 1 d P B .
O5 O 0.9233(2) 1.0000 0.7676(5) 0.0461(15) Uani 1 2 d S . .
O6 O 1.0784(2) 1.0000 1.0148(5) 0.0474(16) Uani 1 2 d S . .
O7 O 1.00087(15) 0.92034(15) 0.8909(3) 0.0425(10) Uani 1 1 d . . .
O8 O 1.00139(19) 0.74775(17) 0.6516(4) 0.0585(12) Uani 1 1 d . C .
O9 O 1.0060(3) 0.67310(19) 0.7669(4) 0.0927(18) Uani 1 1 d . C .
C1 C 0.7568(3) 1.0000 0.8410(7) 0.043(2) Uani 0.50 1 d P B .
C2 C 0.8114(3) 1.0000 0.8905(7) 0.040(2) Uani 1 2 d S . .
H2 H 0.8301 1.0000 0.9867 0.048 Uiso 1 2 calc SR . .
C3 C 0.8398(3) 1.0000 0.7981(7) 0.038(2) Uani 1 2 d S . .
C4 C 0.8113(3) 1.0000 0.6558(7) 0.044(2) Uani 1 2 d S . .
H4 H 0.8297 1.0000 0.5936 0.053 Uiso 1 2 calc SR . .
C5 C 0.7571(3) 1.0000 0.6050(8) 0.049(2) Uani 1 2 d S . .
C6 C 0.7295(3) 1.0000 0.6987(8) 0.047(2) Uani 1 2 d S . .
H6 H 0.6922 1.0000 0.6644 0.057 Uiso 1 2 calc SR . .
C7 C 0.7266(4) 1.0000 0.9395(8) 0.058(3) Uani 1 2 d S . .
C8 C 0.9003(3) 1.0000 0.8548(8) 0.040(2) Uani 1 2 d S . .
C9 C 1.0000 0.8980(4) 1.0000 0.041(2) Uani 1 2 d S . .
C10 C 1.0000 0.8375(3) 1.0000 0.039(2) Uani 1 2 d S . .
C11 C 1.0014(2) 0.8089(2) 0.8843(5) 0.0433(15) Uani 1 1 d . . .
H11 H 1.0026 0.8276 0.8062 0.052 Uiso 1 1 calc R . .
C12 C 1.0011(2) 0.7530(2) 0.8832(5) 0.0406(14) Uani 1 1 d . C .
C13 C 1.0000 0.7266(3) 1.0000 0.042(2) Uani 1 2 d S . .
H13 H 1.0000 0.6892 1.0000 0.050 Uiso 1 2 calc SR . .
C14 C 1.0026(3) 0.7224(3) 0.7600(5) 0.0532(17) Uani 1 1 d . . .
C18 C 0.7257(3) 1.0000 1.4512(8) 0.060(3) Uani 1 2 d S . .
O10 O 1.0332(2) 1.0000 0.7032(5) 0.0507(16) Uani 1 2 d S . .
N5 N 1.07173(5) 1.05689(10) 0.5831(9) 0.069(3) Uani 0.50 1 d PD A -1
C22 C 1.0329(7) 1.0459(7) 0.6257(13) 0.080(2) Uani 0.50 1 d P A -1
C23 C 0.9873(6) 1.0852(7) 0.5663(13) 0.080(2) Uani 0.50 1 d P A -1
H23A H 0.9550 1.0672 0.5069 0.096 Uiso 0.50 1 calc PR A -1
H23B H 0.9798 1.1043 0.6403 0.096 Uiso 0.50 1 calc PR A -1
C24 C 1.0087(6) 1.1223(7) 0.4834(13) 0.080(2) Uani 0.50 1 d P A -1
H24A H 0.9840 1.1244 0.3872 0.096 Uiso 0.50 1 calc PR A -1
H24B H 1.0136 1.1581 0.5237 0.096 Uiso 0.50 1 calc PR A -1
C25 C 1.0605(7) 1.1000(7) 0.4879(13) 0.080(2) Uani 0.50 1 d P A -1
H25A H 1.0582 1.0875 0.3958 0.096 Uiso 0.50 1 calc PR A -1
H25B H 1.0884 1.1271 0.5193 0.096 Uiso 0.50 1 calc PR A -1
C26 C 1.11972(9) 1.02488(15) 0.6180(12) 0.080(2) Uani 0.50 1 d PD A -1
H26A H 1.1209 0.9998 0.6907 0.119 Uiso 0.50 1 calc PR A -1
H26B H 1.1506 1.0480 0.6501 0.119 Uiso 0.50 1 calc PR A -1
H26C H 1.1197 1.0055 0.5364 0.119 Uiso 0.50 1 calc PR A -1
N1A N 0.6544(3) 0.9360(4) 1.1318(7) 0.102(3) Uani 0.762(8) 1 d PG B 1
C15A C 0.6322(5) 0.9135(6) 1.0101(10) 0.250(4) Uani 0.762(8) 1 d PG B 1
H15A H 0.6413 0.9195 0.9312 0.300 Uiso 0.762(8) 1 calc PR B 1
C16A C 0.5951(6) 0.8811(6) 1.0177(14) 0.250(4) Uani 0.762(8) 1 d PG B 1
H16A H 0.5730 0.8598 0.9453 0.300 Uiso 0.762(8) 1 calc PR B 1
N2A N 0.5944(6) 0.8836(6) 1.1443(15) 0.191(6) Uani 0.762(8) 1 d PGU B 1
H2A H 0.5733 0.8659 1.1758 0.229 Uiso 0.762(8) 1 calc PR B 1
C17A C 0.6310(5) 0.9176(5) 1.2148(10) 0.250(4) Uani 0.762(8) 1 d PG B 1
H17A H 0.6391 0.9270 1.3083 0.300 Uiso 0.762(8) 1 calc PR B 1
N1B N 0.6791(4) 0.9158(4) 1.1278(10) 0.102(3) Uani 0.238(8) 1 d PG B 2
C15B C 0.6705(4) 0.8846(4) 1.0088(9) 0.250(4) Uani 0.238(8) 1 d PG B 2
H15B H 0.6844 0.8911 0.9385 0.300 Uiso 0.238(8) 1 calc PR B 2
C16B C 0.6375(4) 0.8419(4) 1.0132(9) 0.250(4) Uani 0.238(8) 1 d PG B 2
H16B H 0.6255 0.8148 0.9464 0.300 Uiso 0.238(8) 1 calc PR B 2
N2B N 0.6257(4) 0.8466(5) 1.1350(10) 0.073(6) Uani 0.238(8) 1 d PGU B 2
H2B H 0.6060 0.8251 1.1618 0.088 Uiso 0.238(8) 1 calc PR B 2
C17B C 0.6514(4) 0.8923(5) 1.2058(10) 0.250(4) Uani 0.238(8) 1 d PG B 2
H17B H 0.6503 0.9050 1.2906 0.300 Uiso 0.238(8) 1 calc PR B 2
C20 C 0.8732(4) 0.5983(4) 0.4611(10) 0.223(7) Uani 1 1 d G . .
H20A H 0.8443 0.5890 0.4878 0.267 Uiso 0.492(8) 1 calc PR C 1
H20B H 0.8621 0.5673 0.4910 0.267 Uiso 0.508(8) 1 d PR C 2
C21 C 0.9148(5) 0.6250(7) 0.5245(12) 0.198(6) Uani 1 1 d . C .
H21A H 0.9250 0.6286 0.6213 0.237 Uiso 0.492(8) 1 calc PR C 1
H21B H 0.9356 0.6209 0.6188 0.237 Uiso 0.508(8) 1 d PR C 2
N3A N 0.9458(6) 0.6491(7) 0.4590(12) 0.080(3) Uani 0.492(8) 1 d P C 1
C19A C 0.9252(10) 0.6175(9) 0.333(2) 0.111(5) Uani 0.492(8) 1 d P C 1
H19A H 0.9383 0.6183 0.2596 0.133 Uiso 0.492(8) 1 calc PR C 1
N4A N 0.8834(4) 0.5864(5) 0.3363(10) 0.130(6) Uani 0.492(8) 1 d PG C 1
H4A H 0.8662 0.5634 0.2735 0.156 Uiso 0.492(8) 1 calc PR C 1
N3B N 0.9229(4) 0.6623(4) 0.4351(10) 0.080(3) Uani 0.508(8) 1 d PG C 2
C19B C 0.8890(4) 0.6614(4) 0.3333(10) 0.111(5) Uani 0.508(8) 1 d PG C 2
H19B H 0.8873 0.6819 0.2555 0.133 Uiso 0.508(8) 1 calc PR C 2
N4B N 0.8498(4) 0.6262(4) 0.3370(10) 0.130(6) Uani 0.508(8) 1 d PG C 2
H4B H 0.8181 0.6224 0.2761 0.156 Uiso 0.508(8) 1 calc PR C 2
O1S O 0.7561(4) 0.8647(4) 0.4827(9) 0.250 Uiso 0.25 1 d PR B 1
N1S N 0.8196(4) 0.7950(4) 0.5214(8) 0.250 Uiso 0.25 1 d PR B 1
C1S C 0.8012(4) 0.8371(4) 0.5634(8) 0.250 Uiso 0.25 1 d PR B 1
C2S C 0.8400(4) 0.8531(4) 0.7071(9) 0.250 Uiso 0.25 1 d PR B 1
H2S1 H 0.8681 0.8766 0.7008 0.300 Uiso 0.25 1 calc PR B 1
H2S2 H 0.8218 0.8701 0.7634 0.300 Uiso 0.25 1 calc PR B 1
C3S C 0.8610(3) 0.7990(4) 0.7620(8) 0.250 Uiso 0.25 1 d PR B 1
H3S1 H 0.8983 0.8014 0.8233 0.300 Uiso 0.25 1 calc PR B 1
H3S2 H 0.8404 0.7836 0.8143 0.300 Uiso 0.25 1 calc PR B 1
C4S C 0.8559(3) 0.7656(4) 0.6374(8) 0.250 Uiso 0.25 1 d PR B 1
H4S1 H 0.8904 0.7611 0.6268 0.300 Uiso 0.25 1 calc PR B 1
H4S2 H 0.8414 0.7304 0.6451 0.300 Uiso 0.25 1 calc PR B 1
C5S C 0.8220(4) 0.7882(4) 0.3838(9) 0.250 Uiso 0.25 1 d PR B 1
H5S1 H 0.7864 0.7832 0.3171 0.375 Uiso 0.25 1 calc PR B 1
H5S2 H 0.8434 0.7572 0.3832 0.375 Uiso 0.25 1 calc PR B 1
H5S3 H 0.8377 0.8196 0.3591 0.375 Uiso 0.25 1 calc PR B 1
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
O10 Zn1 O7 100.58(11) . .
O10 Zn1 O7 100.58(11) . 6_575
O7 Zn1 O7 158.6(2) . 6_575
O10 Zn1 O5 106.9(2) . .
O7 Zn1 O5 88.57(11) . .
O7 Zn1 O5 88.57(11) 6_575 .
O10 Zn1 O6 94.4(2) . .
O7 Zn1 O6 87.49(10) . .
O7 Zn1 O6 87.49(10) 6_575 .
O5 Zn1 O6 158.7(2) . .
O10 Zn1 Zn1 162.47(15) . 5_777
O7 Zn1 Zn1 79.39(11) . 5_777
O7 Zn1 Zn1 79.39(11) 6_575 5_777
O5 Zn1 Zn1 90.65(16) . 5_777
O6 Zn1 Zn1 68.03(16) . 5_777
N1A Zn2 N1A 107.6(5) 6_575 .
N1A Zn2 O2 113.1(2) 6_575 .
N1A Zn2 O2 113.1(2) . .
N1A Zn2 O3 111.0(2) 6_575 .
N1A Zn2 O3 111.0(2) . .
O2 Zn2 O3 101.2(2) . .
N1A Zn2 N1B 22.7(4) 6_575 6_575
N1A Zn2 N1B 129.0(4) . 6_575
O2 Zn2 N1B 94.4(3) . 6_575
O3 Zn2 N1B 104.1(2) . 6_575
N1A Zn2 N1B 129.0(4) 6_575 .
N1A Zn2 N1B 22.7(4) . .
O2 Zn2 N1B 94.4(3) . .
O3 Zn2 N1B 104.1(2) . .
N1B Zn2 N1B 148.2(5) 6_575 .
N3A Zn3 N3A 96.4(10) . 2_756
N3A Zn3 O8 116.5(4) . 2_756
N3A Zn3 O8 113.1(5) 2_756 2_756
N3A Zn3 O8 113.1(5) . .
N3A Zn3 O8 116.5(4) 2_756 .
O8 Zn3 O8 102.0(2) 2_756 .
N3A Zn3 N3B 113.5(6) . 2_756
N3A Zn3 N3B 17.2(6) 2_756 2_756
O8 Zn3 N3B 104.8(3) 2_756 2_756
O8 Zn3 N3B 105.7(4) . 2_756
N3A Zn3 N3B 17.2(6) . .
N3A Zn3 N3B 113.5(6) 2_756 .
O8 Zn3 N3B 105.7(3) 2_756 .
O8 Zn3 N3B 104.8(3) . .
N3B Zn3 N3B 130.7(7) 2_756 .
C7 O2 Zn2 110.6(6) . .
C18 O3 Zn2 110.5(5) . .
C8 O5 Zn1 112.9(4) . .
C8 O6 Zn1 141.0(6) 5_777 .
C9 O7 Zn1 126.9(4) . .
C14 O8 Zn3 111.1(4) . .
C2 C1 C6 119.3(8) . .
C2 C1 C7 120.7(6) . .
C6 C1 C7 120.0(7) . .
C1 C2 C3 120.8(6) . .
C4 C3 C2 118.6(7) . .
C4 C3 C8 121.3(7) . .
C2 C3 C8 120.0(6) . .
C5 C4 C3 121.4(7) . .
C4 C5 C6 119.2(7) . .
C4 C5 C18 122.0(8) . 1_554
C6 C5 C18 118.8(7) . 1_554
C1 C6 C5 120.7(8) . .
O2 C7 O1 122.3(9) . .
O2 C7 C1 120.0(8) . .
O1 C7 C1 117.7(7) . .
O5 C8 O6 127.4(7) . 5_777
O5 C8 C3 117.1(6) . .
O6 C8 C3 115.5(7) 5_777 .
O7 C9 O7 127.2(8) 2_757 .
O7 C9 C10 116.4(4) 2_757 .
O7 C9 C10 116.4(4) . .
C11 C10 C11 118.6(8) 2_757 .
C11 C10 C9 120.7(4) 2_757 .
C11 C10 C9 120.7(4) . .
C10 C11 C12 121.0(5) . .
C13 C12 C11 118.3(6) . .
C13 C12 C14 120.4(6) . .
C11 C12 C14 121.2(5) . .
C12 C13 C12 122.7(8) 2_757 .
O9 C14 O8 121.8(6) . .
O9 C14 C12 119.1(5) . .
O8 C14 C12 119.1(6) . .
O4 C18 O3 123.1(7) . .
O4 C18 C5 118.9(8) . 1_556
O3 C18 C5 118.0(7) . 1_556
C22 O10 C22 110.7(13) . 6_575
C22 O10 Zn1 121.8(7) . .
C22 O10 Zn1 121.8(7) 6_575 .
C22 N5 C25 113.3(10) . .
C22 N5 C26 123.4(9) . .
C25 N5 C26 123.1(9) . .
N5 C22 O10 121.6(13) . .
N5 C22 C23 110.9(12) . .
O10 C22 C23 127.1(14) . .
C24 C23 C22 102.2(13) . .
C25 C24 C23 107.0(13) . .
N5 C25 C24 106.1(11) . .
C15A N1A C17A 108.0 . .
C15A N1A Zn2 125.8(5) . .
C17A N1A Zn2 124.4(5) . .
C16A C15A N1A 108.0 . .
C15A C16A N2A 108.0 . .
C16A N2A C17A 108.0 . .
N2A C17A N1A 108.0 . .
C15B N1B C17B 108.0 . .
C15B N1B Zn2 131.6(3) . .
C17B N1B Zn2 116.5(3) . .
C16B C15B N1B 108.0 . .
C15B C16B N2B 108.0 . .
C16B N2B C17B 108.0 . .
N1B C17B N2B 108.0 . .
C21 C20 N4B 103.6(8) . .
C21 C20 N4A 99.0(7) . .
N4B C20 N4A 56.8 . .
C20 C21 N3A 123.6(11) . .
C20 C21 N3B 109.4(11) . .
N3A C21 N3B 27.9(8) . .
C20 C21 C19B 78.7(7) . .
N3A C21 C19B 53.0(7) . .
N3B C21 C19B 30.8(4) . .
C21 N3A C19A 95.3(14) . .
C21 N3A Zn3 138.3(10) . .
C19A N3A Zn3 126.2(13) . .
N4A C19A N3A 110.0(17) . .
C19A N4A C20 108.7(10) . .
C19B N3B C21 109.9(6) . .
C19B N3B Zn3 132.9(3) . .
C21 N3B Zn3 116.0(8) . .
N3B C19B N4B 111.3 . .
N3B C19B C21 39.2(4) . .
N4B C19B C21 72.1(4) . .
C19B N4B C20 104.1 . .
C1S N1S C4S 111.3 . .
C1S N1S C5S 125.0 . .
C4S N1S C5S 119.7 . .
N1S C1S O1S 124.0 . .
N1S C1S C2S 108.8 . .
O1S C1S C2S 126.9 . .
C3S C2S C1S 99.5 . .
C4S C3S C2S 105.9 . .
N1S C4S C3S 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 1.988(5) .
Zn1 O7 2.014(4) .
Zn1 O7 2.014(4) 6_575
Zn1 O5 2.020(5) .
Zn1 O6 2.061(5) .
Zn1 Zn1 2.980(2) 5_777
Zn2 N1A 1.969(8) 6_575
Zn2 N1A 1.969(8) .
Zn2 O2 1.971(6) .
Zn2 O3 1.983(5) .
Zn2 N1B 2.175(11) 6_575
Zn2 N1B 2.176(11) .
Zn3 N3A 1.817(14) .
Zn3 N3A 1.817(14) 2_756
Zn3 O8 1.972(4) 2_756
Zn3 O8 1.972(4) .
Zn3 N3B 2.117(11) 2_756
Zn3 N3B 2.117(9) .
O1 C7 1.253(11) .
O2 C7 1.251(9) .
O3 C18 1.253(11) .
O4 C18 1.236(11) .
O5 C8 1.246(10) .
O6 C8 1.247(9) 5_777
O7 C9 1.251(5) .
O8 C14 1.261(7) .
O9 C14 1.229(8) .
C1 C2 1.362(11) .
C1 C6 1.374(10) .
C1 C7 1.491(12) .
C2 C3 1.400(12) .
C3 C4 1.379(10) .
C3 C8 1.510(11) .
C4 C5 1.351(11) .
C5 C6 1.397(12) .
C5 C18 1.494(10) 1_554
C8 O6 1.247(9) 5_777
C9 O7 1.251(5) 2_757
C9 C10 1.503(12) .
C10 C11 1.388(7) 2_757
C10 C11 1.388(7) .
C11 C12 1.389(8) .
C12 C13 1.369(7) .
C12 C14 1.481(8) .
C13 C12 1.369(7) 2_757
C18 C5 1.494(10) 1_556
O10 C22 1.384(16) .
O10 C22 1.384(16) 6_575
N5 C22 1.286(17) .
N5 C25 1.405(16) .
N5 C26 1.4400(12) .
C22 C23 1.51(2) .
C23 C24 1.49(2) .
C24 C25 1.47(2) .
N1A C15A 1.298(6) .
N1A C17A 1.298(6) .
C15A C16A 1.298(6) .
C16A N2A 1.298(6) .
N2A C17A 1.298(6) .
N1B C15B 1.3886(12) .
N1B C17B 1.3886(12) .
C15B C16B 1.3885(12) .
C16B N2B 1.3887(12) .
N2B C17B 1.3887(12) .
C20 C21 1.258(15) .
C20 N4B 1.3826(12) .
C20 N4A 1.4228(13) .
C21 N3A 1.370(19) .
C21 N3B 1.369(17) .
C21 C19B 2.036(16) .
N3A C19A 1.44(2) .
C19A N4A 1.37(3) .
N3B C19B 1.1103 .
C19B N4B 1.3717(11) .
O1S C1S 1.3766(11) .
N1S C1S 1.2904 .
N1S C4S 1.4354(12) .
N1S C5S 1.4358(13) .
C1S C2S 1.5170(13) .
C2S C3S 1.4873(13) .
C3S C4S 1.4813(13) .
