#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:00:26 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516613.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_4516613
loop_
_publ_author_name
'Chen, Di-Ming'
'Tian, Jia-Yue'
'Chen, Min'
'Liu, Chun-Sen'
'Du, Miao'
_publ_section_title
;
 Moisture-Stable Zn(II) Metal-Organic Framework as a Multifunctional
 Platform for Highly Efficient CO2 Capture and Nitro Pollutant Vapor
 Detection.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              18043
_journal_page_last               18050
_journal_paper_doi               10.1021/acsami.6b04611
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C49 H30 N9 O8 Zn2, C2 H8 N'
_chemical_formula_sum            'C51 H38 N10 O8 Zn2'
_chemical_formula_weight         1049.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                107.604(4)
_cell_angle_beta                 109.573(4)
_cell_angle_gamma                109.808(4)
_cell_formula_units_Z            2
_cell_length_a                   15.5285(7)
_cell_length_b                   15.7542(7)
_cell_length_c                   15.8691(7)
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2150
_cell_measurement_theta_min      3.4390
_cell_volume                     3039.1(3)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00   62.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -19.0000  -90.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204   37.0000  -60.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega   48.00   89.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega   38.00   63.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   44.00   87.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  178.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  7 omega  -53.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.4204  -37.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega  -47.00  -21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -37.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -14.00   12.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985   37.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega  -24.00   18.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
 11 omega  -20.00   19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000  -90.0000 39

#__ type_ start__ end____ width___ exp.time_
 12 omega  -15.00   21.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
 13 omega  -22.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.4985  -99.0000   90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0489236000
_diffrn_orient_matrix_UB_12      -0.0217057000
_diffrn_orient_matrix_UB_13      -0.0013519000
_diffrn_orient_matrix_UB_21      0.0139762000
_diffrn_orient_matrix_UB_22      0.0482884000
_diffrn_orient_matrix_UB_23      0.0369946000
_diffrn_orient_matrix_UB_31      -0.0224599000
_diffrn_orient_matrix_UB_32      0.0115599000
_diffrn_orient_matrix_UB_33      -0.0389257000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30209
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.113
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95616
_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
;
;
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1076
_platon_squeeze_details
;
;
_refine_diff_density_max         2.056
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         10687
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1796P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7277
_reflns_number_total             10687
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am6b04611_si_002.cif
_cod_data_source_block           1
_cod_database_code               4516613
_chemical_oxdiff_formula         'C H O N Zn'
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-O8_$1
 2.2 with sigma of 0.001
 O1-C1AA_$1 = O8_$1-C1AA_$1
 1.29 with sigma of 0.001
 C1-C5
 2.48 with sigma of 0.01
 N6-C5 = N6-C1
 1.45 with sigma of 0.01
 H51-H1A
 2.2 with sigma of 0.01
 H47-H1B
 2.2 with sigma of 0.01
 C82_$1-C1AA_$1 \\sim C65_$1-C1AA_$1
 with sigma of 0.001
3. Rigid bond restraints
 C29, C1AA
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 N6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C96(H96), C97(H97), C81(H81), C95(H95), C89(H89), C94(H94), C88(H88),
 C82(H82), C86(H86), C90(H90), C92(H92), C3(H3), C10(H10), C12(H12), C15(H15),
 C26(H26), C27(H27), C33(H33), C37(H37), C39(H39), C44(H44), C47(H47), C49(H49),
  C51(H51), C58(H58), C65(H65), C69(H69), C74(H74)
5.c X=CH2 refined with riding coordinates:
 N17(H17A,H17B)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 1.04769(5) 1.30589(4) -0.07109(4) 0.0525(3) Uani 1 1 d . .
Zn2 Zn 0.40677(5) 0.25939(5) -0.11686(4) 0.0577(3) Uani 1 1 d . .
O5 O 0.5381(3) 0.3248(3) 0.0093(3) 0.0671(11) Uani 1 1 d . .
C3 C 0.3116(6) 0.5918(4) -0.6975(4) 0.077(2) Uani 1 1 d . .
H96 H 0.3241 0.6410 -0.7194 0.092 Uiso 1 1 calc R .
O3 O 0.9248(3) 1.1721(3) -0.1403(3) 0.0696(12) Uani 1 1 d . .
O4 O 1.0260(3) 1.1299(3) -0.0467(3) 0.0698(11) Uani 1 1 d . .
O2 O 0.1913(5) 0.5243(4) -0.9051(3) 0.110(2) Uani 1 1 d . .
C4 C 0.3761(5) 0.6179(4) -0.5987(4) 0.0671(17) Uani 1 1 d . .
H97 H 0.4310 0.6845 -0.5553 0.080 Uiso 1 1 calc R .
C2 C 0.2290(4) 0.4941(4) -0.7641(4) 0.0517(13) Uani 1 1 d . .
N4 N 0.9942(4) 1.3664(3) -0.1623(3) 0.0556(12) Uani 1 1 d . .
C42 C 1.0746(7) 0.7953(6) 0.5831(7) 0.101(3) Uani 1 1 d . .
H81 H 1.0115 0.7592 0.5228 0.121 Uiso 1 1 calc R .
O6 O 0.4339(4) 0.2297(4) 0.0478(3) 0.0754(12) Uani 1 1 d . .
C7 C 0.2128(4) 0.4237(4) -0.7278(4) 0.0555(14) Uani 1 1 d . .
H95 H 0.1571 0.3575 -0.7712 0.067 Uiso 1 1 calc R .
C17 C 0.8627(4) 0.9295(4) -0.1375(4) 0.0490(12) Uani 1 1 d . .
H89 H 0.9273 0.9459 -0.0879 0.059 Uiso 1 1 calc R .
C6 C 0.2751(4) 0.4479(4) -0.6314(4) 0.0531(13) Uani 1 1 d . .
H94 H 0.2613 0.3986 -0.6099 0.064 Uiso 1 1 calc R .
N2 N 0.4571(3) 0.3432(3) -0.1847(3) 0.0548(11) Uani 1 1 d . .
C33 C 0.9550(4) 0.4988(4) 0.6384(4) 0.0411(11) Uani 1 1 d . .
C26 C 0.7006(5) 0.4378(4) 0.2137(4) 0.0579(14) Uani 1 1 d . .
H88 H 0.7066 0.4679 0.1723 0.069 Uiso 1 1 calc R .
C41 C 1.1334(6) 0.8895(6) 0.6115(8) 0.128(4) Uani 1 1 d D .
H82 H 1.1107 0.9206 0.5744 0.154 Uiso 1 1 calc R .
C27 C 0.7791(4) 0.4835(4) 0.3105(4) 0.0529(13) Uani 1 1 d . .
H86 H 0.8377 0.5452 0.3342 0.063 Uiso 1 1 calc R .
N3 N 0.9366(3) 0.5879(3) 0.5118(3) 0.0459(10) Uani 1 1 d . .
C28 C 0.7751(4) 0.4418(4) 0.3746(4) 0.0426(11) Uani 1 1 d . .
N5 N 0.2344(4) 0.2231(5) -0.0171(5) 0.0865(19) Uani 1 1 d . .
H17A H 0.2825 0.2067 0.0009 0.104 Uiso 1 1 calc R .
H17B H 0.1856 0.2059 -0.0012 0.104 Uiso 1 1 calc R .
N1 N 0.5210(3) 0.6691(3) -0.4078(3) 0.0442(10) Uani 1 1 d . .
C18 C 0.7790(4) 0.8325(4) -0.1851(4) 0.0483(12) Uani 1 1 d . .
H90 H 0.7875 0.7849 -0.1651 0.058 Uiso 1 1 calc R .
O1 O 1.0920(3) 1.3729(3) 0.0713(3) 0.0731(12) Uani 1 1 d . .
C25 C 0.6103(4) 0.3452(4) 0.1759(4) 0.0471(12) Uani 1 1 d . .
C5 C 0.3609(4) 0.5471(4) -0.5632(3) 0.0415(11) Uani 1 1 d . .
C36 C 1.0987(5) 0.7430(4) 0.6363(4) 0.0524(13) Uani 1 1 d . .
C19 C 0.4867(4) 0.4706(4) -0.2739(4) 0.0422(11) Uani 1 1 d . .
C13 C 0.6829(4) 0.8036(4) -0.2616(4) 0.0450(11) Uani 1 1 d . .
C11 C 0.5846(4) 0.6356(3) -0.2696(4) 0.0429(11) Uani 1 1 d . .
H92 H 0.6357 0.6590 -0.2040 0.052 Uiso 1 1 calc R .
N8 N 0.2051(5) 0.3716(6) -0.1332(6) 0.106(2) Uani 1 1 d . .
C37 C 1.1977(5) 0.7933(4) 0.7185(5) 0.0670(16) Uani 1 1 d . .
H3 H 1.2200 0.7602 0.7533 0.080 Uiso 1 1 calc R .
C10 C 0.4990(4) 0.5381(4) -0.3220(4) 0.0425(11) Uani 1 1 d . .
N7 N 0.2853(6) 0.3677(6) -0.1375(6) 0.108(2) Uani 1 1 d . .
C30 C 0.6043(4) 0.3030(4) 0.2397(4) 0.0553(14) Uani 1 1 d . .
H10 H 0.5449 0.2421 0.2164 0.066 Uiso 1 1 calc R .
C29 C 0.6851(4) 0.3496(4) 0.3377(4) 0.0522(13) Uani 1 1 d . .
H12 H 0.6797 0.3197 0.3794 0.063 Uiso 1 1 calc R .
C12 C 0.5938(4) 0.6983(4) -0.3153(4) 0.0414(11) Uani 1 1 d . .
C15 C 0.7532(4) 0.9742(4) -0.2405(5) 0.0637(16) Uani 1 1 d . .
H15 H 0.7440 1.0217 -0.2603 0.076 Uiso 1 1 calc R .
C43 C 0.9660(4) 0.4521(4) 0.7079(4) 0.0432(11) Uani 1 1 d . .
C31 C 0.8639(4) 0.4943(4) 0.4806(4) 0.0433(11) Uani 1 1 d . .
C20 C 0.5366(4) 0.5079(4) -0.1704(4) 0.0546(14) Uani 1 1 d . .
H26 H 0.5818 0.5776 -0.1281 0.066 Uiso 1 1 calc R .
C14 C 0.6724(5) 0.8794(4) -0.2867(5) 0.0677(18) Uani 1 1 d . .
H27 H 0.6080 0.8633 -0.3364 0.081 Uiso 1 1 calc R .
C39 C 1.2352(8) 0.9475(5) 0.7016(8) 0.094(3) Uani 1 1 d . U
C1 C 0.1672(5) 0.4628(5) -0.8750(4) 0.0695(17) Uani 1 1 d . .
C32 C 0.8692(4) 0.4463(4) 0.5421(4) 0.0424(11) Uani 1 1 d . .
H33 H 0.8165 0.3808 0.5188 0.051 Uiso 1 1 calc R .
C16 C 0.8503(4) 1.0036(4) -0.1641(4) 0.0508(13) Uani 1 1 d . .
C23 C 0.4237(6) 0.3652(4) -0.3313(4) 0.075(2) Uani 1 1 d . .
H37 H 0.3900 0.3355 -0.4016 0.091 Uiso 1 1 calc R .
C47 C 0.9326(5) 0.3492(4) 0.6722(4) 0.0660(17) Uani 1 1 d . .
H39 H 0.8995 0.3062 0.6030 0.079 Uiso 1 1 calc R .
C8 C 0.4367(4) 0.5743(4) -0.4601(3) 0.0402(11) Uani 1 1 d . .
C21 C 0.5196(5) 0.4422(4) -0.1294(4) 0.0612(15) Uani 1 1 d . .
H44 H 0.5540 0.4693 -0.0593 0.073 Uiso 1 1 calc R .
N6 N 0.3056(4) 0.3053(4) -0.0981(4) 0.0694(15) Uani 1 1 d . .
C44 C 1.0119(5) 0.5080(4) 0.8099(4) 0.0576(14) Uani 1 1 d . .
H47 H 1.0347 0.5778 0.8377 0.069 Uiso 1 1 calc DR .
C45 C 1.0257(5) 0.4657(4) 0.8725(4) 0.0617(16) Uani 1 1 d . .
H49 H 1.0581 0.5073 0.9420 0.074 Uiso 1 1 calc R .
C34 C 1.0292(4) 0.5950(4) 0.6701(3) 0.0434(11) Uani 1 1 d . .
H51 H 1.0861 0.6318 0.7353 0.052 Uiso 1 1 calc DR .
C24 C 0.5215(5) 0.2965(5) 0.0720(4) 0.0580(14) Uani 1 1 d . .
C9 C 0.4243(4) 0.5081(4) -0.4191(4) 0.0447(11) Uani 1 1 d . .
H58 H 0.3658 0.4433 -0.4565 0.054 Uiso 1 1 calc R .
C59 C 0.9415(5) 1.1079(4) -0.1130(4) 0.0557(14) Uani 1 1 d . .
C35 C 1.0207(4) 0.6390(4) 0.6057(4) 0.0437(11) Uani 1 1 d . .
N9 N 1.1707(4) 1.3136(4) -0.0908(4) 0.0682(14) Uani 1 1 d . .
C38 C 1.2652(6) 0.8977(5) 0.7490(5) 0.089(2) Uani 1 1 d D .
H65 H 1.3324 0.9319 0.8039 0.107 Uiso 1 1 calc R .
C46 C 0.9485(6) 0.3109(4) 0.7389(4) 0.076(2) Uani 1 1 d . .
H69 H 0.9257 0.2412 0.7130 0.092 Uiso 1 1 calc R .
C22 C 0.4111(6) 0.3057(4) -0.2857(4) 0.080(2) Uani 1 1 d . .
H74 H 0.3685 0.2354 -0.3262 0.096 Uiso 1 1 calc R .
C50 C 0.2352(4) 0.2752(5) -0.0698(4) 0.0606(16) Uani 1 1 d . .
O9 O 0.3786(6) 0.1053(5) -0.1829(5) 0.168(3) Uani 1 1 d D U
C40 C 1.2914(6) 1.0512(4) 0.7329(6) 0.132(4) Uani 1 1 d D U
O7 O 1.2603(7) 1.0989(7) 0.6873(8) 0.249(6) Uani 1 1 d D U
C48 C 1.2195(6) 0.7667(5) 0.9485(5) 0.103(3) Uani 1 1 d D U
H1A H 1.2148 0.7306 0.8849 0.155 Uiso 1 1 calc DGR .
H1B H 1.1572 0.7279 0.9493 0.155 Uiso 1 1 calc DGR .
H1C H 1.2795 0.7761 1.0026 0.155 Uiso 1 1 calc GR .
C49 C 1.1235(13) 0.8576(12) 0.9132(10) 0.206(6) Uani 1 1 d D U
H5A H 1.1265 0.9030 0.8839 0.309 Uiso 1 1 calc GR .
H5B H 1.1027 0.8756 0.9636 0.309 Uiso 1 1 calc GR .
H5C H 1.0734 0.7886 0.8612 0.309 Uiso 1 1 calc GR .
N10 N 1.2302(10) 0.8666(8) 0.9617(8) 0.194(5) Uani 1 1 d D U
H6A H 1.2637 0.9062 1.0347 0.233 Uiso 1 1 d R .
H6B H 1.2776 0.8945 0.9381 0.233 Uiso 1 1 d R .
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
O3 Zn1 N4 99.32(16) . .
O3 Zn1 N9 117.1(2) . .
O1 Zn1 O3 111.27(18) . .
O1 Zn1 N4 119.96(19) . .
O1 Zn1 N9 110.1(2) . .
N9 Zn1 N4 98.61(19) . .
O5 Zn2 N2 99.14(16) . .
O5 Zn2 N6 112.4(2) . .
O5 Zn2 O9 101.7(2) . .
N2 Zn2 O9 114.5(2) . .
N6 Zn2 N2 98.48(19) . .
N6 Zn2 O9 127.5(3) . .
C24 O5 Zn2 110.2(4) . .
C4 C3 H96 119.5 . .
C2 C3 H96 119.5 . .
C2 C3 C4 121.1(5) . .
C59 O3 Zn1 113.8(4) . .
C3 C4 H97 119.3 . .
C5 C4 C3 121.4(5) . .
C5 C4 H97 119.3 . .
C3 C2 C7 117.4(5) . .
C3 C2 C1 120.6(5) . .
C7 C2 C1 121.6(5) . .
C45 N4 Zn1 122.7(3) 1_564 .
C46 N4 Zn1 118.5(4) 1_564 .
C46 N4 C45 116.7(4) 1_564 1_564
C41 C42 H81 117.7 . .
C41 C42 C36 124.6(9) . .
C36 C42 H81 117.7 . .
C2 C7 H95 118.9 . .
C6 C7 C2 122.3(5) . .
C6 C7 H95 118.9 . .
C18 C17 H89 120.1 . .
C18 C17 C16 119.9(5) . .
C16 C17 H89 120.1 . .
C7 C6 H94 119.6 . .
C7 C6 C5 120.8(5) . .
C5 C6 H94 119.6 . .
C21 N2 Zn2 118.9(3) . .
C21 N2 C22 117.2(4) . .
C22 N2 Zn2 122.2(4) . .
C32 C33 C43 121.2(4) . .
C34 C33 C43 119.9(4) . .
C34 C33 C32 118.9(4) . .
C27 C26 H88 119.9 . .
C27 C26 C25 120.2(5) . .
C25 C26 H88 119.9 . .
C42 C41 H82 120.0 . .
C42 C41 C39 119.9(8) . .
C39 C41 H82 120.0 . .
C26 C27 H86 118.8 . .
C26 C27 C28 122.4(5) . .
C28 C27 H86 118.8 . .
C31 N3 C35 119.3(4) . .
C27 C28 C29 117.7(4) . .
C27 C28 C31 120.6(5) . .
C29 C28 C31 121.6(4) . .
H17A N5 H17B 120.0 . .
C50 N5 H17A 120.0 . .
C50 N5 H17B 120.0 . .
C12 N1 C8 119.0(4) . .
C17 C18 H90 119.0 . .
C17 C18 C13 122.0(4) . .
C13 C18 H90 119.0 . .
C1 O1 Zn1 118.5(4) 1_666 .
C26 C25 C24 121.1(4) . .
C30 C25 C26 118.1(5) . .
C30 C25 C24 120.7(5) . .
C4 C5 C6 117.1(5) . .
C4 C5 C8 120.3(4) . .
C6 C5 C8 122.5(4) . .
C42 C36 C35 121.0(6) . .
C37 C36 C42 117.2(6) . .
C37 C36 C35 121.9(5) . .
C20 C19 C10 122.5(4) . .
C20 C19 C23 116.0(4) . .
C23 C19 C10 121.5(4) . .
C18 C13 C12 122.2(4) . .
C18 C13 C14 117.0(5) . .
C14 C13 C12 120.8(4) . .
C10 C11 H92 120.1 . .
C10 C11 C12 119.8(4) . .
C12 C11 H92 120.1 . .
N7 N8 N9 109.2(5) . 1_445
C36 C37 H3 120.9 . .
C36 C37 C38 118.3(6) . .
C38 C37 H3 120.9 . .
C11 C10 C19 120.6(4) . .
C11 C10 C9 117.5(4) . .
C9 C10 C19 121.9(4) . .
N8 N7 N6 108.7(5) . .
C25 C30 H10 119.4 . .
C25 C30 C29 121.1(5) . .
C29 C30 H10 119.4 . .
C28 C29 H12 119.8 . .
C30 C29 C28 120.4(4) . .
C30 C29 H12 119.8 . .
N1 C12 C13 116.2(4) . .
N1 C12 C11 122.1(4) . .
C11 C12 C13 121.6(4) . .
C14 C15 H15 119.0 . .
C14 C15 C16 122.0(5) . .
C16 C15 H15 119.0 . .
C47 C43 C33 121.7(4) . .
C44 C43 C33 122.7(4) . .
C44 C43 C47 115.6(4) . .
N3 C31 C28 115.9(4) . .
N3 C31 C32 122.5(5) . .
C32 C31 C28 121.6(5) . .
C19 C20 H26 119.9 . .
C19 C20 C21 120.1(5) . .
C21 C20 H26 119.9 . .
C13 C14 H27 119.3 . .
C15 C14 C13 121.4(5) . .
C15 C14 H27 119.3 . .
C38 C39 C41 117.2(7) . .
C38 C39 C40 125.7(9) . .
C40 C39 C41 117.0(7) . .
O2 C1 C2 119.3(5) . .
O2 C1 O1 125.2(5) . 1_444
O1 C1 C2 115.5(5) 1_444 .
C33 C32 C31 118.3(5) . .
C33 C32 H33 120.8 . .
C31 C32 H33 120.8 . .
C17 C16 C59 119.5(5) . .
C15 C16 C17 117.7(5) . .
C15 C16 C59 122.8(5) . .
C19 C23 H37 119.8 . .
C22 C23 C19 120.4(5) . .
C22 C23 H37 119.8 . .
C43 C47 H39 120.2 . .
C46 C47 C43 119.6(5) . .
C46 C47 H39 120.2 . .
N1 C8 C5 115.5(4) . .
N1 C8 C9 121.4(4) . .
C9 C8 C5 123.1(4) . .
N2 C21 C20 123.1(5) . .
N2 C21 H44 118.5 . .
C20 C21 H44 118.5 . .
N7 N6 Zn2 119.6(4) . .
C50 N6 Zn2 133.4(4) . .
C50 N6 N7 105.8(5) . .
C43 C44 H47 118.9 . .
C45 C44 C43 122.2(5) . .
C45 C44 H47 118.9 . .
N4 C45 C44 122.0(5) 1_546 .
N4 C45 H49 119.0 1_546 .
C44 C45 H49 119.0 . .
C33 C34 H51 119.7 . .
C33 C34 C35 120.6(4) . .
C35 C34 H51 119.7 . .
O5 C24 C25 118.2(5) . .
O6 C24 O5 121.5(5) . .
O6 C24 C25 120.3(5) . .
C10 C9 H58 119.9 . .
C8 C9 C10 120.2(4) . .
C8 C9 H58 119.9 . .
O3 C59 C16 116.3(5) . .
O4 C59 O3 123.2(5) . .
O4 C59 C16 120.5(5) . .
N3 C35 C36 116.8(4) . .
N3 C35 C34 120.5(4) . .
C34 C35 C36 122.7(5) . .
N8 N9 Zn1 119.0(4) 1_665 .
C50 N9 Zn1 135.3(4) 1_665 .
C50 N9 N8 105.7(5) 1_665 1_665
C37 C38 H65 118.8 . .
C39 C38 C37 122.4(8) . .
C39 C38 H65 118.8 . .
N4 C46 C47 124.0(5) 1_546 .
N4 C46 H69 118.0 1_546 .
C47 C46 H69 118.0 . .
N2 C22 C23 123.1(5) . .
N2 C22 H74 118.5 . .
C23 C22 H74 118.5 . .
N6 C50 N5 125.1(6) . .
N6 C50 N9 110.6(5) . 1_445
N9 C50 N5 123.8(6) 1_445 .
C40 O9 Zn2 109.0(5) 1_444 .
O9 C40 C39 117.7(6) 1_666 .
O9 C40 O7 117.10(14) 1_666 .
O7 C40 C39 125.1(6) . .
H1A C48 H1B 109.5 . .
H1A C48 H1C 109.5 . .
H1B C48 H1C 109.5 . .
N10 C48 H1A 109.5 . .
N10 C48 H1B 109.5 . .
N10 C48 H1C 109.5 . .
H5A C49 H5B 109.5 . .
H5A C49 H5C 109.5 . .
H5B C49 H5C 109.5 . .
N10 C49 H5A 109.5 . .
N10 C49 H5B 109.5 . .
N10 C49 H5C 109.5 . .
C48 N10 C49 110.3(8) . .
C48 N10 H6A 102.4 . .
C48 N10 H6B 108.0 . .
C49 N10 H6A 109.7 . .
C49 N10 H6B 116.0 . .
H6A N10 H6B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.939(4) .
Zn1 N4 2.064(4) .
Zn1 O1 1.928(4) .
Zn1 N9 2.008(5) .
Zn2 O5 1.955(4) .
Zn2 N2 2.058(4) .
Zn2 N6 2.009(6) .
Zn2 O9 2.149(7) .
O5 C24 1.271(7) .
C3 H96 0.9300 .
C3 C4 1.382(8) .
C3 C2 1.379(8) .
O3 C59 1.284(6) .
O4 C59 1.222(7) .
O2 C1 1.208(7) .
C4 H97 0.9300 .
C4 C5 1.381(7) .
C2 C7 1.386(7) .
C2 C1 1.511(7) .
N4 C45 1.330(6) 1_564
N4 C46 1.315(7) 1_564
C42 H81 0.9300 .
C42 C41 1.280(10) .
C42 C36 1.396(8) .
O6 C24 1.241(7) .
C7 H95 0.9300 .
C7 C6 1.351(7) .
C17 H89 0.9300 .
C17 C18 1.376(7) .
C17 C16 1.404(7) .
C6 H94 0.9300 .
C6 C5 1.410(7) .
N2 C21 1.311(7) .
N2 C22 1.343(7) .
C33 C43 1.495(6) .
C33 C32 1.385(7) .
C33 C34 1.358(7) .
C26 H88 0.9300 .
C26 C27 1.358(7) .
C26 C25 1.405(8) .
C41 H82 0.9300 .
C41 C39 1.447(13) .
C27 H86 0.9300 .
C27 C28 1.376(7) .
N3 C31 1.322(6) .
N3 C35 1.353(6) .
C28 C29 1.402(7) .
C28 C31 1.498(6) .
N5 H17A 0.8600 .
N5 H17B 0.8600 .
N5 C50 1.338(7) .
N1 C12 1.330(6) .
N1 C8 1.353(6) .
C18 H90 0.9300 .
C18 C13 1.378(7) .
O1 C1 1.256(7) 1_666
C25 C30 1.381(7) .
C25 C24 1.484(7) .
C5 C8 1.480(6) .
C36 C37 1.378(8) .
C36 C35 1.472(7) .
C19 C10 1.485(6) .
C19 C20 1.377(7) .
C19 C23 1.389(7) .
C13 C12 1.481(6) .
C13 C14 1.410(7) .
C11 H92 0.9300 .
C11 C10 1.386(7) .
C11 C12 1.389(6) .
N8 N7 1.291(9) .
N8 N9 1.362(7) 1_445
C37 H3 0.9300 .
C37 C38 1.432(8) .
C10 C9 1.390(7) .
N7 N6 1.380(7) .
C30 H10 0.9300 .
C30 C29 1.381(7) .
C29 H12 0.9300 .
C15 H15 0.9300 .
C15 C14 1.339(8) .
C15 C16 1.386(7) .
C43 C47 1.377(7) .
C43 C44 1.357(7) .
C31 C32 1.403(6) .
C20 H26 0.9300 .
C20 C21 1.379(7) .
C14 H27 0.9300 .
C39 C38 1.329(11) .
C39 C40 1.389(8) .
C1 O1 1.256(7) 1_444
C32 H33 0.9300 .
C16 C59 1.486(7) .
C23 H37 0.9300 .
C23 C22 1.350(8) .
C47 H39 0.9300 .
C47 C46 1.364(8) .
C8 C9 1.381(6) .
C21 H44 0.9300 .
N6 C50 1.315(7) .
C44 H47 0.9300 .
C44 C45 1.354(7) .
C45 N4 1.330(6) 1_546
C45 H49 0.9300 .
C34 H51 0.9300 .
C34 C35 1.395(6) .
C9 H58 0.9300 .
N9 N8 1.362(7) 1_665
N9 C50 1.336(8) 1_665
C38 H65 0.9300 .
C46 N4 1.315(7) 1_546
C46 H69 0.9300 .
C22 H74 0.9300 .
C50 N9 1.336(8) 1_445
O9 C40 1.2888(10) 1_444
C40 O9 1.2888(10) 1_666
C40 O7 1.2898(10) .
C48 H1A 0.9600 .
C48 H1B 0.9600 .
C48 H1C 0.9600 .
C48 N10 1.466(8) .
C49 H5A 0.9600 .
C49 H5B 0.9600 .
C49 H5C 0.9600 .
C49 N10 1.510(9) .
N10 H6A 0.9700 .
N10 H6B 0.9699 .
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_4
Zn1 O3 C59 O4 2.7(8) . .
Zn1 O3 C59 C16 -179.5(4) . .
Zn2 O5 C24 O6 5.8(7) . .
Zn2 O5 C24 C25 -174.6(4) . .
Zn2 N2 C21 C20 -163.3(5) . .
Zn2 N2 C22 C23 162.6(6) . .
Zn2 N6 C50 N5 21.1(10) . .
Zn2 N6 C50 N9 -165.9(5) . 1_445
C3 C4 C5 C6 -1.5(10) . .
C3 C4 C5 C8 174.4(6) . .
C3 C2 C7 C6 -0.6(9) . .
C3 C2 C1 O2 0.4(11) . .
C3 C2 C1 O1 -178.3(6) . 1_444
C4 C3 C2 C7 0.6(10) . .
C4 C3 C2 C1 -172.4(7) . .
C4 C5 C8 N1 -2.6(7) . .
C4 C5 C8 C9 178.0(5) . .
C2 C3 C4 C5 0.4(11) . .
C2 C7 C6 C5 -0.4(9) . .
C42 C41 C39 C38 2.8(14) . .
C42 C41 C39 C40 -174.9(9) . .
C42 C36 C37 C38 5.4(9) . .
C42 C36 C35 N3 15.9(8) . .
C42 C36 C35 C34 -161.7(6) . .
C7 C2 C1 O2 -172.3(7) . .
C7 C2 C1 O1 9.0(9) . 1_444
C7 C6 C5 C4 1.5(8) . .
C7 C6 C5 C8 -174.3(5) . .
C17 C18 C13 C12 177.9(5) . .
C17 C18 C13 C14 -2.5(8) . .
C17 C16 C59 O3 -179.6(5) . .
C17 C16 C59 O4 -1.7(8) . .
C6 C5 C8 N1 173.0(5) . .
C6 C5 C8 C9 -6.4(8) . .
C33 C43 C47 C46 177.1(6) . .
C33 C43 C44 C45 -177.0(6) . .
C33 C34 C35 N3 2.3(8) . .
C33 C34 C35 C36 179.8(5) . .
C26 C27 C28 C29 -1.2(9) . .
C26 C27 C28 C31 179.5(5) . .
C26 C25 C30 C29 -0.6(9) . .
C26 C25 C24 O5 17.6(8) . .
C26 C25 C24 O6 -162.8(6) . .
C41 C42 C36 C37 -7.8(13) . .
C41 C42 C36 C35 171.6(9) . .
C41 C39 C38 C37 -4.9(11) . .
C41 C39 C40 O9 174.8(9) . 1_666
C41 C39 C40 O7 -0.8(16) . .
C27 C26 C25 C30 0.0(9) . .
C27 C26 C25 C24 177.1(6) . .
C27 C28 C29 C30 0.5(8) . .
C27 C28 C31 N3 9.6(7) . .
C27 C28 C31 C32 -170.1(5) . .
N3 C31 C32 C33 -1.1(7) . .
C28 C31 C32 C33 178.5(4) . .
N1 C8 C9 C10 0.1(8) . .
C18 C17 C16 C15 -1.8(8) . .
C18 C17 C16 C59 -179.4(5) . .
C18 C13 C12 N1 -156.4(5) . .
C18 C13 C12 C11 26.6(8) . .
C18 C13 C14 C15 2.2(9) . .
C25 C26 C27 C28 1.0(9) . .
C25 C30 C29 C28 0.4(9) . .
C5 C8 C9 C10 179.4(5) . .
C36 C42 C41 C39 3.7(16) . .
C36 C37 C38 C39 0.8(10) . .
C19 C10 C9 C8 177.9(4) . .
C19 C20 C21 N2 0.2(10) . .
C19 C23 C22 N2 0.2(13) . .
C11 C10 C9 C8 0.1(7) . .
N8 N7 N6 Zn2 168.2(6) . .
N8 N7 N6 C50 -1.0(9) . .
C37 C36 C35 N3 -164.7(5) . .
C37 C36 C35 C34 17.7(8) . .
C10 C19 C20 C21 177.7(5) . .
C10 C19 C23 C22 -177.8(7) . .
C10 C11 C12 N1 2.1(8) . .
C10 C11 C12 C13 179.0(5) . .
N7 N6 C50 N5 -171.9(7) . .
N7 N6 C50 N9 1.1(7) . 1_445
C30 C25 C24 O5 -165.4(5) . .
C30 C25 C24 O6 14.2(9) . .
C29 C28 C31 N3 -169.7(5) . .
C29 C28 C31 C32 10.6(7) . .
C12 N1 C8 C5 -178.5(4) . .
C12 N1 C8 C9 0.9(7) . .
C12 C13 C14 C15 -178.2(6) . .
C12 C11 C10 C19 -178.9(5) . .
C12 C11 C10 C9 -1.1(7) . .
C15 C16 C59 O3 3.0(8) . .
C15 C16 C59 O4 -179.1(6) . .
C43 C33 C32 C31 -179.8(4) . .
C43 C33 C34 C35 179.2(5) . .
C43 C47 C46 N4 0.4(12) . 1_546
C43 C44 C45 N4 -0.6(10) . 1_546
C31 N3 C35 C36 -179.8(4) . .
C31 N3 C35 C34 -2.1(7) . .
C31 C28 C29 C30 179.9(5) . .
C20 C19 C10 C11 20.9(8) . .
C20 C19 C10 C9 -156.8(5) . .
C20 C19 C23 C22 2.1(10) . .
C14 C13 C12 N1 24.1(7) . .
C14 C13 C12 C11 -153.0(6) . .
C14 C15 C16 C17 1.5(10) . .
C14 C15 C16 C59 179.0(6) . .
C1 C2 C7 C6 172.3(6) . .
C32 C33 C43 C47 35.5(8) . .
C32 C33 C43 C44 -146.6(5) . .
C32 C33 C34 C35 -1.9(7) . .
C16 C17 C18 C13 2.4(8) . .
C16 C15 C14 C13 -1.8(11) . .
C23 C19 C10 C11 -159.1(6) . .
C23 C19 C10 C9 23.2(8) . .
C23 C19 C20 C21 -2.3(9) . .
C47 C43 C44 C45 1.1(9) . .
C8 N1 C12 C13 -179.0(4) . .
C8 N1 C12 C11 -2.0(7) . .
C21 N2 C22 C23 -2.3(11) . .
C44 C43 C47 C46 -1.0(9) . .
C34 C33 C43 C47 -145.6(6) . .
C34 C33 C43 C44 32.4(8) . .
C34 C33 C32 C31 1.3(7) . .
C24 C25 C30 C29 -177.7(5) . .
C35 N3 C31 C28 -178.1(4) . .
C35 N3 C31 C32 1.6(7) . .
C35 C36 C37 C38 -174.1(5) . .
N9 N8 N7 N6 0.5(10) 1_445 .
C38 C39 C40 O9 -2.7(14) . 1_666
C38 C39 C40 O7 -178.3(11) . .
C22 N2 C21 C20 2.1(10) . .
C40 C39 C38 C37 172.6(8) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.229 0.000 0.509 921 125 ' '
2 0.255 0.583 0.967 7 1 ' '
3 0.745 0.417 0.033 7 1 ' '
