#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:53:47 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062080.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_7062080
loop_
_publ_author_name
'Li, Jun-Jun'
'Feng, Zhen-Jie'
'Wu, Xue-Song'
'Li, Ying'
'Wu, Di'
'Sun, Jing'
'Wang, Xin-Long'
'Su, Zhong-Min'
_publ_section_title
;
 Two new transition metal--organic frameworks as multiresponsive
 fluorescence sensors for detecting Fe3+, Cr2O72− and TNP
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22739
_journal_page_last               22745
_journal_paper_doi               10.1039/D2NJ03746G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C49 H40.25 N15 O18 S2 Zn3, O'
_chemical_formula_sum            'C49 H53 N15 O24 S2 Zn3'
_chemical_formula_weight         1496.29
_chemical_name_systematic        CUST-751
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-28 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.845(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.681(5)
_cell_length_b                   26.421(5)
_cell_length_c                   12.241(5)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.473
_cell_measurement_theta_min      2.324
_cell_volume                     2997(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9031
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        16.493
_diffrn_reflns_theta_max         16.493
_diffrn_reflns_theta_min         2.329
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 1204 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.384(14)
_refine_ls_extinction_coef       0.0011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     551
_refine_ls_restrained_S_all      3.184
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0582P)²+22.8686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                2862
_reflns_number_total             3158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj03746g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7062079--7062080.cif.'
_cod_database_code               7062080
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.737
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 S1-O5B
 1.689 with sigma of 0.01
 O10-H10A = O10-H10B
 0.84 with sigma of 0.001
 O2-H2A = O2-H2B
 0.84 with sigma of 0.001
 C49-O18
 1.227 with sigma of 0.002
 C47-C49
 1.478 with sigma of 0.001
 C17-C19
 1.49 with sigma of 0.001
 C19-C17
 1.49 with sigma of 0.001
 C43-C0AA
 1.49 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O7A) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O16A) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O1X) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O5A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O16(0.6) H10(0.25) O6(0.5) O6A(0.5) O7(0.5) O7A(0.5) O5A(0.75)
 O16A(0.4) O1W(0.65) O1X(0.35) O5B(0.25)
6.a Rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O1(H1A,H1B), O2(H2A,H2B)
6.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C25(H25), C24(H24), C44(H44), C48(H48), C46(H46), C40(H40),
 C41(H41), C39(H39), C22(H22), C21(H21), C20(H20), C28(H28), C30(H30), C29(H29),
  C16(H16), C18(H18), C14(H14), C31(H31), C33(H33), C32(H32), C2(H2), C1(H1),
 C3(H3), C9(H9), C11(H11), C10(H10), C36(H36), C35(H35), C38(H38), C8(H8),
 C6(H6), C5(H5)
6.c Fitted pentagon refined as free rotating group:
 N7(C40,C41,N6,C39), C22(N14,C21,C20,N15), C28(N12,C30,N11,C29), N10(C31,N9,
 C33,C32), C9(N4,C11,N5,C10)
6.d Fitted hexagon refined as free rotating group:
 C27(C26,C25,N13,C24,C23), C44(C43,C48,C47,C46,C45), C16(C17,C18,C13,C14,C15),
 C36(N8,C35,C34,C38,C37), C4(C8,C7,C6,N3,C5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.8866(3) 0.5007(2) 0.4801(3) 0.0235(11) Uani 1 1 d . U . . .
Zn3 Zn 1.0861(3) 0.3551(2) -0.2190(3) 0.0255(11) Uani 1 1 d . U . . .
Zn2 Zn 0.2765(4) 0.6446(2) 0.8171(3) 0.0413(12) Uani 1 1 d . U . . .
S2 S 0.9146(9) 0.3259(4) -0.8232(7) 0.041(3) Uani 1 1 d . U . . .
S1 S 1.0510(9) 0.5217(3) 1.0979(7) 0.033(2) Uani 1 1 d D U . . .
O12 O 1.0779(19) 0.3492(7) -0.3802(14) 0.029(5) Uani 1 1 d . U . . .
O11 O 1.1045(18) 0.4355(7) -0.2225(15) 0.027(5) Uani 1 1 d . U . . .
H11A H 1.082149 0.454493 -0.301825 0.032 Uiso 1 1 d GR . . . .
H11B H 1.207801 0.451553 -0.189746 0.032 Uiso 1 1 d GR . . . .
O8 O 0.9207(19) 0.5067(7) 0.6506(14) 0.026(5) Uiso 1 1 d . U . . .
O10 O 0.866(2) 0.4174(7) 0.4949(17) 0.043(6) Uani 1 1 d D U . . .
H10A H 0.950924 0.402801 0.530620 0.051 Uiso 1 1 d DGR . . . .
H10B H 0.843301 0.402451 0.426622 0.051 Uiso 1 1 d DGR . . . .
O3 O 0.422(2) 0.5955(9) 0.8217(19) 0.062(7) Uani 1 1 d . U . . .
O9 O 0.685(2) 0.5157(7) 0.5823(17) 0.041(6) Uani 1 1 d . U . . .
C27 C 0.6534(14) 0.4391(7) -0.0036(14) 0.020(7) Uani 1 1 d . U . . .
H27 H 0.744779 0.430601 0.042922 0.024 Uiso 1 1 calc R . . . .
C26 C 0.6099(17) 0.4237(7) -0.1170(15) 0.025(7) Uani 1 1 d G U . . .
C25 C 0.4733(18) 0.4363(7) -0.1865(11) 0.040(9) Uani 1 1 d G U . . .
H25 H 0.444254 0.426053 -0.262424 0.048 Uiso 1 1 calc R . . . .
N13 N 0.3801(14) 0.4643(7) -0.1425(13) 0.029(6) Uani 1 1 d G U . . .
C24 C 0.4236(17) 0.4797(7) -0.0291(14) 0.033(8) Uani 1 1 d G U . . .
H24 H 0.361242 0.498418 0.000360 0.040 Uiso 1 1 calc R . . . .
C23 C 0.5602(19) 0.4671(7) 0.0404(11) 0.027(7) Uani 1 1 d G U . . .
C44 C 1.0723(15) 0.3270(5) -0.6037(15) 0.011(8) Uiso 1 1 d . U . . .
H44 H 0.993538 0.343933 -0.592132 0.014 Uiso 1 1 calc R . . . .
C43 C 1.1937(18) 0.3178(6) -0.5122(11) 0.009(7) Uiso 1 1 d DG U . . .
C48 C 1.3114(15) 0.2924(7) -0.5295(14) 0.031(9) Uiso 1 1 d G U . . .
H48 H 1.392567 0.286279 -0.468300 0.038 Uiso 1 1 calc R . . . .
C47 C 1.3077(17) 0.2763(6) -0.6384(17) 0.029(8) Uani 1 1 d DG U . . .
C46 C 1.186(2) 0.2854(6) -0.7299(13) 0.026(9) Uiso 1 1 d G U . . .
H46 H 1.183799 0.274622 -0.802775 0.032 Uiso 1 1 calc R . . . .
C45 C 1.0686(17) 0.3108(6) -0.7126(12) 0.033(7) Uani 1 1 d G U . . .
O1 O 0.188(2) 0.6477(9) 0.6480(16) 0.062(6) Uani 1 1 d . U . . .
H1A H 0.112609 0.665802 0.609338 0.075 Uiso 1 1 d GR . . . .
H1B H 0.215088 0.631351 0.594178 0.075 Uiso 1 1 d GR . . . .
O2 O 0.372(2) 0.7097(8) 0.8478(18) 0.054(6) Uiso 1 1 d D U . . .
H2A H 0.428161 0.720675 0.797954 0.064 Uiso 1 1 d DGR . . . .
H2B H 0.448260 0.710083 0.915934 0.064 Uiso 1 1 d DGR . . . .
O17 O 1.427(2) 0.2377(9) -0.759(2) 0.076(7) Uani 1 1 d . U . . .
N7 N 1.2836(17) 0.4576(6) 0.4272(14) 0.024(6) Uani 1 1 d . U . . .
C40 C 1.3325(15) 0.4948(7) 0.5135(15) 0.029(8) Uiso 1 1 d G U . . .
H40 H 1.427965 0.504214 0.547164 0.034 Uiso 1 1 calc R . . . .
C41 C 1.210(2) 0.5153(7) 0.5394(14) 0.034(8) Uani 1 1 d G U . . .
H41 H 1.211078 0.540325 0.593000 0.040 Uiso 1 1 calc R . . . .
N6 N 1.0853(15) 0.4906(7) 0.4692(15) 0.030(6) Uani 1 1 d G U . . .
C39 C 1.1308(16) 0.4550(6) 0.3998(13) 0.023(7) Uani 1 1 d G U . . .
H39 H 1.071108 0.433752 0.345921 0.027 Uiso 1 1 calc R . . . .
O42 O 1.309(2) 0.3306(7) -0.3148(17) 0.040(6) Uiso 1 1 d . U . . .
C22 C 0.7280(15) 0.4713(6) 0.2322(14) 0.022(6) Uani 1 1 d . U . . .
H22 H 0.800749 0.450586 0.221722 0.026 Uiso 1 1 calc R . . . .
N14 N 0.5968(17) 0.4835(6) 0.1482(10) 0.026(6) Uani 1 1 d G U . . .
C21 C 0.5162(14) 0.5160(7) 0.1992(14) 0.022(7) Uani 1 1 d G U . . .
H21 H 0.426011 0.529694 0.163228 0.026 Uiso 1 1 calc R . . . .
C20 C 0.5976(18) 0.5239(7) 0.3146(13) 0.027(7) Uani 1 1 d G U . . .
H20 H 0.570041 0.543678 0.367580 0.033 Uiso 1 1 calc R . . . .
N15 N 0.7285(15) 0.4963(7) 0.3351(11) 0.026(5) Uani 1 1 d G U . . .
C28 C 0.6428(14) 0.3594(8) -0.2522(16) 0.038(8) Uani 1 1 d . U . . .
H28 H 0.547116 0.350166 -0.285618 0.045 Uiso 1 1 calc R . . . .
N12 N 0.6930(16) 0.3952(7) -0.1630(14) 0.023(5) Uani 1 1 d G U . . .
C30 C 0.8456(16) 0.3980(7) -0.1371(13) 0.023(7) Uani 1 1 d G U . . .
H30 H 0.906066 0.418542 -0.081860 0.027 Uiso 1 1 calc R . . . .
N11 N 0.8897(14) 0.3639(7) -0.2102(15) 0.032(5) Uani 1 1 d G U . . .
C29 C 0.764(2) 0.3400(7) -0.2813(15) 0.037(8) Uani 1 1 d G U . . .
H29 H 0.762234 0.315939 -0.337232 0.044 Uiso 1 1 calc R . . . .
C16 C 0.9066(14) 0.5237(6) 0.8723(13) 0.013(8) Uiso 1 1 d . U . . .
H16 H 0.990241 0.509299 0.863268 0.015 Uiso 1 1 calc R . . . .
C17 C 0.7873(18) 0.5310(6) 0.7779(10) 0.016(8) Uiso 1 1 d DG U . . .
C18 C 0.6622(15) 0.5525(7) 0.7915(12) 0.016(8) Uiso 1 1 d G U . . .
H18 H 0.582474 0.557387 0.728316 0.019 Uiso 1 1 calc R . . . .
C13 C 0.6564(15) 0.5666(6) 0.8994(15) 0.018(8) Uiso 1 1 d G U . . .
C14 C 0.7756(19) 0.5593(6) 0.9938(11) 0.019(8) Uiso 1 1 d G U . . .
H14 H 0.771734 0.568778 1.066027 0.023 Uiso 1 1 calc R . . . .
C15 C 0.9007(15) 0.5378(6) 0.9803(11) 0.014(7) Uiso 1 1 d G U . . .
O16 O 0.925(4) 0.3814(15) -0.829(3) 0.048(9) Uani 0.6 1 d . U P A 1
N10 N 1.2376(15) 0.3523(7) -0.0709(11) 0.022(5) Uani 1 1 d . U . . .
C31 C 1.2357(16) 0.3759(7) 0.0329(14) 0.030(7) Uani 1 1 d G U . . .
H31 H 1.162364 0.396342 0.043508 0.036 Uiso 1 1 calc R . . . .
N9 N 1.3654(17) 0.3629(7) 0.1176(10) 0.021(5) Uani 1 1 d G U . . .
C33 C 1.4474(15) 0.3312(8) 0.0663(14) 0.044(9) Uani 1 1 d G U . . .
H33 H 1.537162 0.317231 0.102527 0.053 Uiso 1 1 calc R . . . .
C32 C 1.3684(19) 0.3247(7) -0.0502(13) 0.037(8) Uani 1 1 d G U . . .
H32 H 1.397338 0.305652 -0.103669 0.044 Uiso 1 1 calc R . . . .
C2 C -0.178(3) 0.6642(12) 1.436(2) 0.038(9) Uani 1 1 d . U . . .
H2 H -0.219973 0.695372 1.441257 0.045 Uiso 1 1 calc R . . . .
C1 C -0.188(4) 0.6198(12) 1.496(3) 0.049(10) Uani 1 1 d . U . . .
H1 H -0.239248 0.616160 1.549697 0.058 Uiso 1 1 calc R . . . .
N1 N -0.108(2) 0.5818(9) 1.4624(18) 0.024(7) Uiso 1 1 d . U . . .
C3 C -0.059(3) 0.6021(11) 1.381(2) 0.030(9) Uiso 1 1 d . U . . .
H3 H -0.009470 0.584380 1.338819 0.036 Uiso 1 1 calc R . . . .
N2 N -0.092(2) 0.6517(9) 1.3686(18) 0.028(6) Uani 1 1 d . U . . .
C49 C 1.431(2) 0.2486(10) -0.658(2) 0.066(11) Uani 1 1 d D U . . .
C9 C -0.1035(14) 0.6753(7) 0.8966(16) 0.036(8) Uani 1 1 d . U . . .
H9 H -0.201791 0.682192 0.878853 0.043 Uiso 1 1 calc R . . . .
N4 N -0.001(2) 0.6806(6) 1.0056(13) 0.022(7) Uiso 1 1 d G U . . .
C11 C 0.1360(16) 0.6663(7) 0.9957(13) 0.036(8) Uani 1 1 d G U . . .
H11 H 0.222264 0.666188 1.054407 0.043 Uiso 1 1 calc R . . . .
N5 N 0.1186(17) 0.6522(7) 0.8806(15) 0.038(6) Uani 1 1 d G U . . .
C10 C -0.0295(19) 0.6578(7) 0.8193(11) 0.027(7) Uani 1 1 d G U . . .
H10 H -0.070756 0.651148 0.742067 0.032 Uiso 0.25 1 calc R . P . .
C36 C 1.5002(19) 0.4156(7) 0.4501(11) 0.029(8) Uani 1 1 d . U . . .
H36 H 1.531596 0.426955 0.525130 0.035 Uiso 1 1 calc R . . . .
N8 N 1.5909(14) 0.3864(7) 0.4060(14) 0.043(7) Uani 1 1 d G U . . .
C35 C 1.5439(16) 0.3694(6) 0.2939(15) 0.029(7) Uani 1 1 d G U . . .
H35 H 1.604669 0.349855 0.264372 0.035 Uiso 1 1 calc R . . . .
C34 C 1.4062(17) 0.3815(7) 0.2258(11) 0.016(6) Uani 1 1 d G U . . .
C38 C 1.3154(14) 0.4107(7) 0.2698(14) 0.018(7) Uani 1 1 d G U . . .
H38 H 1.223264 0.418849 0.224277 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3624(18) 0.4277(6) 0.3820(15) 0.010(7) Uiso 1 1 d G U . . .
C4 C -0.068(2) 0.6834(6) 1.2855(14) 0.033(8) Uani 1 1 d . U . . .
C8 C -0.041(2) 0.6635(5) 1.1884(16) 0.029(8) Uani 1 1 d G U . . .
H8 H -0.034305 0.628680 1.180347 0.035 Uiso 1 1 calc R . . . .
C7 C -0.0240(19) 0.6957(7) 1.1034(13) 0.017(8) Uiso 1 1 d G U . . .
C6 C -0.0338(18) 0.7478(6) 1.1155(13) 0.029(8) Uani 1 1 d G U . . .
H6 H -0.022485 0.769365 1.058660 0.035 Uiso 1 1 calc R . . . .
N3 N -0.0604(18) 0.7677(5) 1.2126(15) 0.027(6) Uani 1 1 d G U . . .
C5 C -0.0773(19) 0.7355(7) 1.2976(12) 0.030(8) Uani 1 1 d G U . . .
H5 H -0.095118 0.748749 1.362574 0.036 Uiso 1 1 calc R . . . .
C19 C 0.795(3) 0.5182(10) 0.6613(14) 0.033(9) Uani 1 1 d D U . . .
O18 O 1.536(3) 0.2375(10) -0.577(2) 0.089(9) Uani 1 1 d D U . B 1
O6 O 1.177(5) 0.533(2) 1.064(4) 0.049(11) Uani 0.5 1 d . U P C 1
O4 O 0.518(2) 0.6043(9) 1.005(2) 0.064(7) Uani 1 1 d . U . . .
O15 O 0.929(2) 0.3033(9) -0.9252(17) 0.065(6) Uani 1 1 d . U . . .
O14A O 0.798(2) 0.3036(10) -0.791(2) 0.078(6) Uani 1 1 d . U . D 2
O6A O 1.160(5) 0.5645(18) 1.100(4) 0.053(11) Uani 0.5 1 d . U P C 2
O7 O 1.032(5) 0.4640(16) 1.103(4) 0.042(12) Uani 0.5 1 d . U P C 1
O7A O 1.104(5) 0.4774(17) 1.077(4) 0.045(11) Uani 0.5 1 d . U P C 2
O5A O 1.024(4) 0.5379(12) 1.192(3) 0.049(9) Uani 0.75 1 d . U P C 2
O16A O 0.848(7) 0.374(2) -0.802(6) 0.075(12) Uani 0.4 1 d . U P A 2
C12 C 0.523(3) 0.5928(12) 0.909(3) 0.035(8) Uani 1 1 d . U . . .
O1W O 0.181(5) 0.7373(19) 0.597(4) 0.143(18) Uani 0.65 1 d . U P E 1
O1X O 0.343(7) 0.628(3) 0.539(6) 0.09(2) Uani 0.35 1 d . U P F 2
O5B O 0.974(9) 0.517(3) 1.204(5) 0.03(2) Uani 0.25 1 d D U P C 3
C0AA C 1.195(3) 0.3348(9) -0.3959(14) 0.027(9) Uiso 1 1 d D U . . .
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'
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'
S S 0.1246 0.1234 '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'
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
_geom_angle_publ_flag
O16Ab S2 C45 112(3) . . ?
O8 Zn1 O10 89.2(7) . . ?
O8 Zn1 N1 91.4(8) . 1_654 ?
N6 Zn1 O8 102.1(7) . . ?
O14Ab S2 C45 105.0(12) . . ?
O14Ab S2 O16A 84(3) . . ?
O5Bc S1 C15 102(3) . . ?
O5Ab S1 C15 107.7(15) . . ?
O7Ab S1 C15 109(2) . . ?
N6 Zn1 O10 89.1(7) . . ?
N6 Zn1 N1 94.3(8) . 1_654 ?
N15 Zn1 O8 141.3(7) . . ?
N15 Zn1 O10 87.1(8) . . ?
N15 Zn1 N6 116.3(7) . . ?
N15 Zn1 N1 90.2(8) . 1_654 ?
N1 Zn1 O10 176.3(7) 1_654 . ?
O6Ab S1 C15 103.4(18) . . ?
O5Ab S1 O6A 93(2) . . ?
O7Ab S1 O6A 111(3) . . ?
O5Ab S1 O7A 129(3) . . ?
O18a C49 C47 120(2) . . ?
O18a C49 O17 121.3(18) . . ?
O12 Zn3 O11 92.2(7) . . ?
O12 Zn3 N10 136.4(7) . . ?
O12 Zn3 N3 89(4) . 2_646 ?
O11 Zn3 N3 178(4) . 2_646 ?
N11 Zn3 O12 108.1(7) . . ?
N11 Zn3 O11 88.4(7) . . ?
N11 Zn3 N10 115.5(7) . . ?
N11 Zn3 N3 90(5) . 2_646 ?
N10 Zn3 O11 90.7(7) . . ?
N10 Zn3 N3 89(6) . 2_646 ?
O3 Zn2 O1 98.6(9) . . ?
O3 Zn2 O2 107.0(10) . . ?
O3 Zn2 N5 136.9(9) . . ?
O2 Zn2 O1 101.6(9) . . ?
N5 Zn2 O1 105.3(8) . . ?
N5 Zn2 O2 102.7(8) . . ?
O15 S2 C45 107.7(11) . . ?
O15 S2 O16 110.3(19) . . ?
O15 S2 O14A 110.8(15) . . ?
O15 S2 O16A 132(3) . . ?
O16A S2 C45 102.3(17) . . ?
O6A S1 C15 106.3(19) . . ?
O6A S1 O7 111(3) . . ?
O7A S1 C15 101.0(18) . . ?
C0AA O12 Zn3 113.7(13) . . ?
Zn3 O11 H11A 119.7 . . ?
Zn3 O11 H11B 118.0 . . ?
H11A O11 H11B 94.4 . . ?
C19 O8 Zn1 104.2(12) . . ?
Zn1 O10 H10A 112.0 . . ?
Zn1 O10 H10B 111.4 . . ?
H10A O10 H10B 102.1 . . ?
C12 O3 Zn2 118(2) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C23 120.0 . . ?
C23 C27 H27 120.0 . . ?
C27 C26 C25 120.0 . . ?
N12 C26 C27 122.6(14) . . ?
N12 C26 C25 117.3(14) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 N13 120.0 . . ?
N13 C25 H25 120.0 . . ?
C25 N13 C24 120.0 . . ?
N13 C24 H24 120.0 . . ?
C23 C24 N13 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 C27 120.0 . . ?
N14 C23 C27 122.6(14) . . ?
N14 C23 C24 117.3(14) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C0AA 119.2(16) . . ?
C48 C43 C0AA 120.8(16) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C49 120.5(16) . . ?
C46 C47 C49 119.5(16) . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C44 C45 S2 116.9(11) . . ?
C46 C45 S2 123.1(11) . . ?
C46 C45 C44 120.0 . . ?
Zn2 O1 H1A 127.9 . . ?
Zn2 O1 H1B 128.2 . . ?
H1A O1 H1B 103.9 . . ?
Zn2 O2 H2A 117.7 . . ?
Zn2 O2 H2B 112.9 . . ?
H2A O2 H2B 96.8 . . ?
C39 N7 C40 108.0 . . ?
C37 N7 C40 128.0(14) . . ?
C37 N7 C39 123.9(14) . . ?
N7 C40 H40 126.0 . . ?
N7 C40 C41 108.0 . . ?
C41 C40 H40 126.0 . . ?
C40 C41 H41 126.0 . . ?
N6 C41 C40 108.0 . . ?
N6 C41 H41 126.0 . . ?
C41 N6 Zn1 124.6(10) . . ?
C39 N6 Zn1 127.2(10) . . ?
C39 N6 C41 108.0 . . ?
N7 C39 H39 126.0 . . ?
N6 C39 N7 108.0 . . ?
N6 C39 H39 126.0 . . ?
N14 C22 H22 126.0 . . ?
N15 C22 H22 126.0 . . ?
N15 C22 N14 108.0 . . ?
C23 N14 C22 124.5(14) . . ?
C23 N14 C21 127.5(14) . . ?
C21 N14 C22 108.0 . . ?
N14 C21 H21 126.0 . . ?
C20 C21 N14 108.0 . . ?
C20 C21 H21 126.0 . . ?
C21 C20 H20 126.0 . . ?
C21 C20 N15 108.0 . . ?
N15 C20 H20 126.0 . . ?
C22 N15 Zn1 128.6(10) . . ?
C22 N15 C20 108.0 . . ?
C20 N15 Zn1 123.0(10) . . ?
N12 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
C29 C28 N12 108.0 . . ?
C26 N12 C28 125.8(14) . . ?
C26 N12 C30 126.1(14) . . ?
C28 N12 C30 108.0 . . ?
N12 C30 H30 126.0 . . ?
N11 C30 N12 108.0 . . ?
N11 C30 H30 126.0 . . ?
C30 N11 Zn3 125.9(10) . . ?
C30 N11 C29 108.0 . . ?
C29 N11 Zn3 126.0(10) . . ?
C28 C29 N11 108.0 . . ?
C28 C29 H29 126.0 . . ?
N11 C29 H29 126.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C19 120.4(16) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C19 119.6(16) . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C13 120.0 . . ?
C13 C18 H18 120.0 . . ?
C18 C13 C12 118.0(18) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C12 121.9(17) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 S1 117.1(10) . . ?
C14 C15 S1 122.6(10) . . ?
C14 C15 C16 120.0 . . ?
C31 N10 Zn3 127.3(10) . . ?
C31 N10 C32 108.0 . . ?
C32 N10 Zn3 124.7(10) . . ?
N10 C31 H31 126.0 . . ?
N10 C31 N9 108.0 . . ?
N9 C31 H31 126.0 . . ?
C31 N9 C33 108.0 . . ?
C34 N9 C31 124.7(14) . . ?
C34 N9 C33 127.1(14) . . ?
N9 C33 H33 126.0 . . ?
C32 C33 N9 108.0 . . ?
C32 C33 H33 126.0 . . ?
N10 C32 H32 126.0 . . ?
C33 C32 N10 108.0 . . ?
C33 C32 H32 126.0 . . ?
C1 C2 H2 127.4 . . ?
N2 C2 H2 127.4 . . ?
N2 C2 C1 105(3) . . ?
C2 C1 H1 125.9 . . ?
N1 C1 C2 108(3) . . ?
N1 C1 H1 125.9 . . ?
C1 N1 Zn1 130.6(19) . 1_456 ?
C3 N1 Zn1 119.9(19) . 1_456 ?
C3 N1 C1 106(2) . . ?
N1 C3 H3 124.6 . . ?
N1 C3 N2 111(2) . . ?
N2 C3 H3 124.6 . . ?
C2 N2 C4 124(2) . . ?
C3 N2 C2 109(2) . . ?
C3 N2 C4 126(2) . . ?
O17 C49 C47 118(2) . . ?
N4 C9 H9 126.0 . . ?
N4 C9 C10 108.0 . . ?
C10 C9 H9 126.0 . . ?
C9 N4 C11 108.0 . . ?
C7 N4 C9 128.2(16) . . ?
C7 N4 C11 123.8(16) . . ?
N4 C11 H11 126.0 . . ?
N5 C11 N4 108.0 . . ?
N5 C11 H11 126.0 . . ?
C11 N5 Zn2 123.4(11) . . ?
C10 N5 Zn2 126.8(11) . . ?
C10 N5 C11 108.0 . . ?
C9 C10 H10 126.0 . . ?
N5 C10 C9 108.0 . . ?
N5 C10 H10 126.0 . . ?
N8 C36 H36 120.0 . . ?
N8 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 N8 C36 120.0 . . ?
N8 C35 H35 120.0 . . ?
N8 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
N9 C34 C35 117.2(13) . . ?
N9 C34 C38 122.7(13) . . ?
C38 C34 C35 120.0 . . ?
C34 C38 H38 120.0 . . ?
C34 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
N7 C37 C36 117.1(15) . . ?
N7 C37 C38 122.8(15) . . ?
C38 C37 C36 120.0 . . ?
N2 C4 C8 120.7(15) . . ?
N2 C4 C5 119.2(15) . . ?
C8 C4 C5 120.0 . . ?
C4 C8 H8 120.0 . . ?
C4 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
N4 C7 C8 124.9(14) . . ?
N4 C7 C6 115.1(14) . . ?
C6 C7 C8 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 N3 120.0 . . ?
N3 C6 H6 120.0 . . ?
C6 N3 Zn3 116.8(9) . 2_656 ?
C5 N3 Zn3 123.1(9) . 2_656 ?
C5 N3 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
N3 C5 C4 120.0 . . ?
N3 C5 H5 120.0 . . ?
O8 C19 C17 117(2) . . ?
O9 C19 O8 122.6(14) . . ?
O9 C19 C17 120(2) . . ?
O3 C12 C13 117(3) . . ?
O3 C12 O4 125(3) . . ?
O4 C12 C13 117(3) . . ?
O12 C0AA C43 119(2) . . ?
O42 C0AA O12 122.0(15) . . ?
O42 C0AA C43 119(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O8 2.022(17) . ?
Zn1 O10 2.223(18) . ?
Zn1 N6 1.984(13) . ?
Zn1 N15 1.984(12) . ?
Zn1 N1 2.15(2) 1_654 ?
Zn3 O12 1.958(17) . ?
Zn3 O11 2.132(17) . ?
Zn3 N11 1.949(13) . ?
Zn3 N10 1.976(12) . ?
Zn3 N3 2.33(19) 2_646 ?
Zn2 O3 1.90(2) . ?
Zn2 O1 1.999(19) . ?
Zn2 O2 1.94(2) . ?
Zn2 N5 1.916(13) . ?
S2 C45 1.745(16) . ?
S2 O16 1.47(4) . ?
S2 O15 1.43(2) . ?
S2 O14A 1.43(2) . ?
S2 O16A 1.49(6) . ?
S1 C15 1.777(15) . ?
S1 O6 1.43(4) . ?
S1 O6A 1.54(4) . ?
S1 O7 1.54(4) . ?
S1 O7A 1.33(4) . ?
S1 O5A 1.32(3) . ?
S1 O5B 1.681(17) . ?
O12 C0AA 1.26(3) . ?
O11 H11A 1.0586 . ?
O11 H11B 1.0526 . ?
O8 C19 1.30(3) . ?
O10 H10A 0.8977 . ?
O10 H10B 0.8927 . ?
O3 C12 1.22(3) . ?
O9 C19 1.21(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C27 C23 1.3900 . ?
C26 C25 1.3900 . ?
C26 N12 1.339(16) . ?
C25 H25 0.9300 . ?
C25 N13 1.3900 . ?
N13 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 N14 1.336(16) . ?
C44 H44 0.9300 . ?
C44 C43 1.3900 . ?
C44 C45 1.3900 . ?
C43 C48 1.3900 . ?
C43 C0AA 1.4901(19) . ?
C48 H48 0.9300 . ?
C48 C47 1.3900 . ?
C47 C46 1.3900 . ?
C47 C49 1.4782(19) . ?
C46 H46 0.9300 . ?
C46 C45 1.3900 . ?
O1 H1A 0.8875 . ?
O1 H1B 0.8876 . ?
O2 H2A 0.9704 . ?
O2 H2B 0.9394 . ?
O17 C49 1.26(3) . ?
N7 C40 1.4200 . ?
N7 C39 1.4200 . ?
N7 C37 1.326(16) . ?
C40 H40 0.9300 . ?
C40 C41 1.4200 . ?
C41 H41 0.9300 . ?
C41 N6 1.4200 . ?
N6 C39 1.4200 . ?
C39 H39 0.9300 . ?
O42 C0AA 1.26(3) . ?
C22 H22 0.9300 . ?
C22 N14 1.4200 . ?
C22 N15 1.4200 . ?
N14 C21 1.4200 . ?
C21 H21 0.9300 . ?
C21 C20 1.4200 . ?
C20 H20 0.9300 . ?
C20 N15 1.4200 . ?
C28 H28 0.9300 . ?
C28 N12 1.4200 . ?
C28 C29 1.4200 . ?
N12 C30 1.4200 . ?
C30 H30 0.9300 . ?
C30 N11 1.4200 . ?
N11 C29 1.4200 . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C16 C15 1.3900 . ?
C17 C18 1.3900 . ?
C17 C19 1.4900(14) . ?
C18 H18 0.9300 . ?
C18 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C12 1.50(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.3900 . ?
N10 C31 1.4200 . ?
N10 C32 1.4200 . ?
C31 H31 0.9300 . ?
C31 N9 1.4200 . ?
N9 C33 1.4200 . ?
N9 C34 1.359(16) . ?
C33 H33 0.9300 . ?
C33 C32 1.4200 . ?
C32 H32 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.40(4) . ?
C2 N2 1.37(3) . ?
C1 H1 0.9300 . ?
C1 N1 1.40(3) . ?
N1 Zn1 2.15(2) 1_456 ?
N1 C3 1.33(3) . ?
C3 H3 0.9300 . ?
C3 N2 1.35(3) . ?
N2 C4 1.39(2) . ?
C49 O18 1.228(4) . ?
C9 H9 0.9300 . ?
C9 N4 1.4200 . ?
C9 C10 1.4200 . ?
N4 C11 1.4200 . ?
N4 C7 1.340(17) . ?
C11 H11 0.9300 . ?
C11 N5 1.4200 . ?
N5 C10 1.4200 . ?
C10 H10 0.9300 . ?
C36 H36 0.9300 . ?
C36 N8 1.3900 . ?
C36 C37 1.3900 . ?
N8 C35 1.3900 . ?
C35 H35 0.9300 . ?
C35 C34 1.3900 . ?
C34 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C4 C8 1.3900 . ?
C4 C5 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 N3 1.3900 . ?
N3 Zn3 2.328(12) 2_656 ?
N3 C5 1.3900 . ?
C5 H5 0.9300 . ?
O4 C12 1.23(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O14Ab S2 C45 C44 -58.4(15) . . . . ?
O16Ab S2 C45 C44 31(3) . . . . ?
O14Ab S2 C45 C46 123.9(14) . . . . ?
O16Ab S2 C45 C46 -147(3) . . . . ?
O7Ab S1 C15 C16 -35(3) . . . . ?
O5Bc S1 C15 C16 -153(3) . . . . ?
O5Ab S1 C15 C16 -179.4(17) . . . . ?
O6Ab S1 C15 C16 83(2) . . . . ?
Zn1 O8 C19 O9 11(3) . . . . ?
Zn1 O8 C19 C17 -173.3(17) . . . . ?
Zn1 N6 C39 N7 -174.3(14) . . . . ?
Zn1 N1 C3 N2 167.4(16) 1_456 . . . ?
Zn3 O12 C0AA C43 166.5(15) . . . . ?
Zn3 O12 C0AA O42 -8(3) . . . . ?
Zn3 N11 C29 C28 -175.9(15) . . . . ?
Zn3 N10 C31 N9 178.9(14) . . . . ?
Zn3 N10 C32 C33 -178.9(13) . . . . ?
Zn3 N3 C5 C4 176.8(11) 2_656 . . . ?
Zn2 O3 C12 C13 -161.5(17) . . . . ?
Zn2 O3 C12 O4 28(5) . . . . ?
Zn2 N5 C10 C9 -165.0(15) . . . . ?
C27 C26 C25 N13 0.0 . . . . ?
C27 C26 N12 C28 148.8(13) . . . . ?
C27 C26 N12 C30 -36(2) . . . . ?
C27 C23 N14 C22 -5(2) . . . . ?
C27 C23 N14 C21 173.8(12) . . . . ?
C26 C27 C23 C24 0.0 . . . . ?
C26 C27 C23 N14 -179.0(18) . . . . ?
C26 C25 N13 C24 0.0 . . . . ?
C26 N12 C30 N11 -176(2) . . . . ?
C25 C26 N12 C28 -29(2) . . . . ?
C25 C26 N12 C30 146.4(13) . . . . ?
C25 N13 C24 C23 0.0 . . . . ?
N13 C24 C23 C27 0.0 . . . . ?
N13 C24 C23 N14 179.0(17) . . . . ?
C24 C23 N14 C22 175.8(11) . . . . ?
C24 C23 N14 C21 -5(2) . . . . ?
C23 C27 C26 C25 0.0 . . . . ?
C23 C27 C26 N12 -177.6(19) . . . . ?
C23 N14 C21 C20 -179.1(19) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C43 C0AA O12 12(3) . . . . ?
C44 C43 C0AA O42 -173.6(18) . . . . ?
C43 C44 C45 S2 -177.8(13) . . . . ?
O5Ab S1 C15 C14 -5.4(19) . . . . ?
O6Ab S1 C15 C14 -103(2) . . . . ?
O5Bc S1 C15 C14 21(3) . . . . ?
O7Ab S1 C15 C14 139(2) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C43 C48 C47 C49 -179(2) . . . . ?
C48 C43 C0AA O12 -167.2(18) . . . . ?
C48 C43 C0AA O42 7(3) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C47 C49 O18a 4(4) . . . . ?
C48 C47 C49 O17 -175(2) . . . . ?
C47 C46 C45 S2 177.6(13) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C47 C49 O18a -176(3) . . . . ?
C46 C47 C49 O17 6(4) . . . . ?
C45 C44 C43 C48 0.0 . . . . ?
C45 C44 C43 C0AA -179.2(17) . . . . ?
N7 C40 C41 N6 0.0 . . . . ?
C40 N7 C39 N6 0.0 . . . . ?
C40 N7 C37 C36 28(2) . . . . ?
C40 N7 C37 C38 -149.1(13) . . . . ?
C40 C41 N6 Zn1 174.5(13) . . . . ?
C40 C41 N6 C39 0.0 . . . . ?
C41 N6 C39 N7 0.0 . . . . ?
C39 N7 C40 C41 0.0 . . . . ?
C39 N7 C37 C36 -148.3(11) . . . . ?
C39 N7 C37 C38 35(2) . . . . ?
C22 N14 C21 C20 0.0 . . . . ?
N14 C22 N15 Zn1 -173.4(14) . . . . ?
N14 C22 N15 C20 0.0 . . . . ?
N14 C21 C20 N15 0.0 . . . . ?
C21 C20 N15 Zn1 173.9(13) . . . . ?
C21 C20 N15 C22 0.0 . . . . ?
N15 C22 N14 C23 179.2(19) . . . . ?
N15 C22 N14 C21 0.0 . . . . ?
C28 N12 C30 N11 0.0 . . . . ?
N12 C26 C25 N13 177.7(18) . . . . ?
N12 C28 C29 N11 0.0 . . . . ?
N12 C30 N11 Zn3 175.9(15) . . . . ?
N12 C30 N11 C29 0.0 . . . . ?
C30 N11 C29 C28 0.0 . . . . ?
C29 C28 N12 C26 176(2) . . . . ?
C29 C28 N12 C30 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C16 C17 C19 O8 -9(3) . . . . ?
C16 C17 C19 O9 166(2) . . . . ?
C17 C16 C15 S1 174.1(12) . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C17 C18 C13 C14 0.0 . . . . ?
C17 C18 C13 C12 175.9(19) . . . . ?
C18 C17 C19 O8 168.1(17) . . . . ?
C18 C17 C19 O9 -16(3) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C18 C13 C12 O3 7(3) . . . . ?
C18 C13 C12 O4 179(2) . . . . ?
C13 C14 C15 S1 -173.8(13) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C13 C12 O3 -177(2) . . . . ?
C14 C13 C12 O4 -5(3) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C19 177.1(18) . . . . ?
N10 C31 N9 C33 0.0 . . . . ?
N10 C31 N9 C34 175.0(18) . . . . ?
C31 N10 C32 C33 0.0 . . . . ?
C31 N9 C33 C32 0.0 . . . . ?
C31 N9 C34 C35 -172.8(11) . . . . ?
C31 N9 C34 C38 9(2) . . . . ?
N9 C33 C32 N10 0.0 . . . . ?
N9 C34 C38 C37 178.6(17) . . . . ?
C33 N9 C34 C35 1(2) . . . . ?
C33 N9 C34 C38 -177.3(12) . . . . ?
C32 N10 C31 N9 0.0 . . . . ?
C2 C1 N1 Zn1 -162.3(19) . . . 1_456 ?
C2 C1 N1 C3 -3(3) . . . . ?
C2 N2 C4 C8 -150(2) . . . . ?
C2 N2 C4 C5 27(3) . . . . ?
C1 C2 N2 C3 4(3) . . . . ?
C1 C2 N2 C4 172(2) . . . . ?
C1 N1 C3 N2 6(3) . . . . ?
N1 C3 N2 C2 -6(3) . . . . ?
N1 C3 N2 C4 -174(2) . . . . ?
C3 N2 C4 C8 17(3) . . . . ?
C3 N2 C4 C5 -166(2) . . . . ?
N2 C2 C1 N1 0(3) . . . . ?
N2 C4 C8 C7 176.7(19) . . . . ?
N2 C4 C5 N3 -176.8(19) . . . . ?
C49 C47 C46 C45 179(2) . . . . ?
C9 N4 C11 N5 0.0 . . . . ?
C9 N4 C7 C8 97.9(18) . . . . ?
C9 N4 C7 C6 -80.6(18) . . . . ?
N4 C9 C10 N5 0.0 . . . . ?
N4 C11 N5 Zn2 165.6(14) . . . . ?
N4 C11 N5 C10 0.0 . . . . ?
N4 C7 C6 N3 178.6(17) . . . . ?
C11 N4 C7 C8 -81.5(18) . . . . ?
C11 N4 C7 C6 100.0(15) . . . . ?
C11 N5 C10 C9 0.0 . . . . ?
C10 C9 N4 C11 0.0 . . . . ?
C10 C9 N4 C7 -179.5(19) . . . . ?
C36 N8 C35 C34 0.0 . . . . ?
N8 C36 C37 N7 -176.9(16) . . . . ?
N8 C36 C37 C38 0.0 . . . . ?
N8 C35 C34 N9 -178.6(16) . . . . ?
N8 C35 C34 C38 0.0 . . . . ?
C35 C34 C38 C37 0.0 . . . . ?
C34 N9 C33 C32 -174.9(19) . . . . ?
C34 C38 C37 N7 176.7(17) . . . . ?
C34 C38 C37 C36 0.0 . . . . ?
C37 N7 C40 C41 -177(2) . . . . ?
C37 N7 C39 N6 176.8(19) . . . . ?
C37 C36 N8 C35 0.0 . . . . ?
C4 C8 C7 N4 -178.4(19) . . . . ?
C4 C8 C7 C6 0.0 . . . . ?
C8 C4 C5 N3 0.0 . . . . ?
C8 C7 C6 N3 0.0 . . . . ?
C7 N4 C11 N5 179.5(18) . . . . ?
C7 C6 N3 Zn3 -177.0(11) . . . 2_656 ?
C7 C6 N3 C5 0.0 . . . . ?
C6 N3 C5 C4 0.0 . . . . ?
C5 C4 C8 C7 0.0 . . . . ?
C19 C17 C18 C13 -177.1(18) . . . . ?
O15 S2 C45 C44 -176.5(13) . . . . ?
O15 S2 C45 C46 5.8(16) . . . . ?
O6A S1 C15 C16 44(2) . . . . ?
O6A S1 C15 C14 -142(2) . . . . ?
O7A S1 C15 C16 -72(2) . . . . ?
O7A S1 C15 C14 102(2) . . . . ?
O16A S2 C45 C44 67.2(18) . . . . ?
O16A S2 C45 C46 -110.5(18) . . . . ?
C12 C13 C14 C15 -175.8(19) . . . . ?
C0AA C43 C48 C47 179.2(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.408 0.685 0.317 170.0 52.9 ?
2 0.592 0.185 0.683 170.0 53.1 ?
