#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:40:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/97/4129726.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_4129726
loop_
_publ_author_name
'Ronson, Tanya K.'
'Roberts, Derrick A.'
'Black, Samuel P.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Stacking Interactions Drive Selective Self-Assembly and Self-Sorting of
 Pyrene-Based M(II)4L6 Architectures.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14502
_journal_page_last               14512
_journal_paper_doi               10.1021/jacs.5b09920
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'C84 H62 N10 O2 Zn2, 4(C2 F6 N O4 S2), C12 H4 N4, 2(C2 H3 N), 2(H2 O)'
_chemical_formula_sum            'C108 H76 F24 N20 O20 S8 Zn2'
_chemical_formula_weight         2817.10
_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_method           SHELXL-2014/6
_cell_angle_alpha                102.034(7)
_cell_angle_beta                 99.129(6)
_cell_angle_gamma                102.863(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0543(15)
_cell_length_b                   14.692(2)
_cell_length_c                   22.930(3)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      124.914
_cell_measurement_theta_min      9.253
_cell_volume                     3154.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      184(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21713
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.929
_diffrn_reflns_theta_min         3.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1013.0
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         8837
_refine_ls_number_restraints     969
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0896
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2682
_refine_ls_wR_factor_ref         0.2842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7043
_reflns_number_total             8837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b09920_si_006.cif
_cod_data_source_block           jn1430_sq_d
_cod_original_cell_volume        3154.1(8)
_cod_database_code               4129726
_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_min   0.695
_shelx_estimated_absorpt_t_max   0.781
_shelxl_version_number           2014/6
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.16246(6) -0.03144(4) 0.16269(2) 0.0535(3) Uani 1 1 d . . . . .
N1 N 0.1250(4) 0.0714(3) 0.11479(14) 0.0514(8) Uani 1 1 d . U . . .
N2 N 0.3590(3) 0.0859(2) 0.19672(14) 0.0521(8) Uani 1 1 d . U . . .
N3 N 0.9184(3) 0.9697(2) 0.75892(14) 0.0495(8) Uani 1 1 d . U . . .
N4 N 0.7849(4) 1.1101(3) 0.77374(16) 0.0591(9) Uani 1 1 d . U . . .
N5 N -0.0381(5) -0.1328(3) 0.12094(19) 0.0748(11) Uani 1 1 d . U . . .
O3 O 0.2480(4) -0.1055(2) 0.09565(14) 0.0730(9) Uani 1 1 d . . . . .
N7 N 0.3508(7) 0.3448(6) 0.2897(3) 0.1161(19) Uani 1 1 d . U . . .
N8 N 0.4633(9) 0.6554(6) 0.3427(4) 0.158(3) Uani 1 1 d . U . . .
C1 C 0.0116(5) 0.0621(4) 0.07192(17) 0.0607(11) Uani 1 1 d . U . . .
H1 H -0.0585 0.0025 0.0583 0.073 Uiso 1 1 calc R U . . .
C2 C -0.0042(6) 0.1389(4) 0.0473(2) 0.0711(13) Uani 1 1 d . U . . .
H2 H -0.0847 0.1317 0.0170 0.085 Uiso 1 1 calc R U . . .
C3 C 0.0960(6) 0.2242(4) 0.0668(2) 0.0799(14) Uani 1 1 d . U . . .
H3 H 0.0854 0.2770 0.0503 0.096 Uiso 1 1 calc R U . . .
C4 C 0.2114(6) 0.2337(4) 0.1098(2) 0.0744(13) Uani 1 1 d . U . . .
H4 H 0.2824 0.2929 0.1236 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2238(5) 0.1560(3) 0.13327(17) 0.0552(10) Uani 1 1 d . U . . .
C6 C 0.3483(5) 0.1611(3) 0.17833(17) 0.0540(10) Uani 1 1 d . U . . .
H6 H 0.4202 0.2196 0.1937 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4765(4) 0.0897(3) 0.24107(18) 0.0521(9) Uani 1 1 d . U . . .
C8 C 0.5290(4) 0.1686(3) 0.29195(17) 0.0497(9) Uani 1 1 d . U . . .
H8 H 0.4876 0.2211 0.2962 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6412(4) 0.1703(3) 0.33626(17) 0.0504(9) Uani 1 1 d . U . . .
C10 C 0.7006(5) 0.0917(3) 0.3294(2) 0.0616(11) Uani 1 1 d . U . . .
H10 H 0.7767 0.0915 0.3597 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6482(5) 0.0148(3) 0.2784(2) 0.0639(11) Uani 1 1 d . U . . .
H11 H 0.6901 -0.0375 0.2738 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5369(5) 0.0124(3) 0.2343(2) 0.0594(11) Uani 1 1 d . U . . .
H12 H 0.5015 -0.0412 0.1997 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6995(4) 0.2544(3) 0.38983(18) 0.0484(9) Uani 1 1 d . U . . .
C14 C 0.7176(4) 0.3478(3) 0.38252(16) 0.0451(9) Uani 1 1 d . U . . .
H14 H 0.6910 0.3568 0.3429 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7737(3) 0.4282(3) 0.43181(16) 0.0407(8) Uani 1 1 d . U . . .
C16 C 0.8073(3) 0.4135(3) 0.49064(16) 0.0414(8) Uani 1 1 d . U . . .
C17 C 0.7885(4) 0.3189(3) 0.49836(17) 0.0459(9) Uani 1 1 d . U . . .
C18 C 0.7361(4) 0.2403(3) 0.44753(17) 0.0487(9) Uani 1 1 d . U . . .
H18 H 0.7254 0.1766 0.4525 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8577(3) 0.4944(3) 0.54227(16) 0.0395(8) Uani 1 1 d . U . . .
C20 C 0.8747(3) 0.5893(3) 0.53437(16) 0.0431(8) Uani 1 1 d . U . . .
C21 C 0.9202(4) 0.6679(3) 0.58565(17) 0.0459(9) Uani 1 1 d . U . . .
H21 H 0.9295 0.7315 0.5809 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9522(4) 0.6531(3) 0.64424(17) 0.0481(9) Uani 1 1 d . U . . .
C23 C 0.9378(4) 0.5613(3) 0.65125(18) 0.0508(9) Uani 1 1 d . U . . .
H23 H 0.9608 0.5524 0.6911 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8904(4) 0.4804(3) 0.60155(16) 0.0456(9) Uani 1 1 d . U . . .
C25 C 0.7958(4) 0.5255(3) 0.42535(17) 0.0451(9) Uani 1 1 d . U . . .
H25 H 0.7758 0.5360 0.3857 0.054 Uiso 1 1 calc R U . . .
C26 C 0.8436(4) 0.6010(3) 0.47349(16) 0.0438(8) Uani 1 1 d . U . . .
H26 H 0.8575 0.6643 0.4675 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8226(4) 0.3063(3) 0.55945(17) 0.0481(9) Uani 1 1 d . U . . .
H27 H 0.8114 0.2432 0.5654 0.058 Uiso 1 1 calc R U . . .
C28 C 0.8705(4) 0.3841(3) 0.60822(18) 0.0505(9) Uani 1 1 d . U . . .
H28 H 0.8914 0.3743 0.6479 0.061 Uiso 1 1 calc R U . . .
C29 C 1.0024(4) 0.7389(3) 0.69800(17) 0.0509(9) Uani 1 1 d . U . . .
C30 C 0.9394(4) 0.8140(3) 0.70181(17) 0.0501(9) Uani 1 1 d . U . . .
H30 H 0.8637 0.8112 0.6703 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9878(4) 0.8945(3) 0.75251(17) 0.0517(9) Uani 1 1 d . U . . .
C32 C 1.0968(4) 0.8982(4) 0.79832(18) 0.0607(11) Uani 1 1 d . U . . .
H32 H 1.1288 0.9523 0.8328 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1598(5) 0.8232(4) 0.79416(18) 0.0661(12) Uani 1 1 d . U . . .
H33 H 1.2357 0.8259 0.8256 0.079 Uiso 1 1 calc R U . . .
C34 C 1.1128(4) 0.7449(3) 0.74461(18) 0.0592(11) Uani 1 1 d . U . . .
H34 H 1.1567 0.6936 0.7422 0.071 Uiso 1 1 calc R U . . .
C35 C 0.8834(5) 1.0019(3) 0.7130(2) 0.0594(10) Uani 1 1 d . U . . .
H35 H 0.9056 0.9769 0.6751 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8095(5) 1.0770(3) 0.71837(19) 0.0579(10) Uani 1 1 d . U . . .
C37 C 0.7708(6) 1.1129(4) 0.6704(2) 0.0823(15) Uani 1 1 d . U . . .
H37 H 0.7937 1.0905 0.6323 0.099 Uiso 1 1 calc R U . . .
C38 C 0.6975(7) 1.1828(4) 0.6773(3) 0.0926(17) Uani 1 1 d . U . . .
H38 H 0.6628 1.2052 0.6435 0.111 Uiso 1 1 calc R U . . .
C39 C 0.6771(7) 1.2179(4) 0.7332(3) 0.0877(16) Uani 1 1 d . U . . .
H39 H 0.6333 1.2690 0.7401 0.105 Uiso 1 1 calc R U . . .
C40 C 0.7201(6) 1.1794(3) 0.7806(2) 0.0750(14) Uani 1 1 d . U . . .
H40 H 0.7025 1.2036 0.8196 0.090 Uiso 1 1 calc R U . . .
C41 C -0.1374(8) -0.1862(6) 0.1105(3) 0.112(2) Uani 1 1 d . U . . .
C42 C -0.2730(10) -0.2609(7) 0.0998(6) 0.184(5) Uani 1 1 d . U . . .
H42A H -0.2562 -0.3163 0.1145 0.276 Uiso 1 1 calc R U . . .
H42B H -0.3153 -0.2820 0.0561 0.276 Uiso 1 1 calc R U . . .
H42C H -0.3364 -0.2333 0.1220 0.276 Uiso 1 1 calc R U . . .
C43 C 0.4832(5) 0.4104(4) 0.5132(3) 0.0755(14) Uani 1 1 d . U . . .
H43 H 0.4715 0.3499 0.5231 0.091 Uiso 1 1 calc R U . . .
C44 C 0.4528(5) 0.4139(4) 0.4557(3) 0.0770(13) Uani 1 1 d . U . . .
H44 H 0.4211 0.3553 0.4245 0.092 Uiso 1 1 calc R U . . .
C45 C 0.4663(5) 0.5021(5) 0.4395(2) 0.0740(14) Uani 1 1 d . U . . .
C46 C 0.4324(6) 0.4974(5) 0.3778(3) 0.0950(16) Uani 1 1 d . U . . .
C47 C 0.3873(7) 0.4085(6) 0.3273(4) 0.0975(18) Uani 1 1 d . U . . .
C48 C 0.4442(8) 0.5823(6) 0.3573(3) 0.113(2) Uani 1 1 d . U . . .
S1 S 0.43141(16) 0.06625(13) -0.01548(8) 0.0962(5) Uani 1 1 d D . . . .
O1 O 0.3204(10) 0.0260(10) 0.0097(6) 0.093(4) Uani 0.389(12) 1 d D U P A 1
O2 O 0.3841(15) 0.0897(9) -0.0731(4) 0.115(4) Uani 0.389(12) 1 d D U P A 1
O2' O 0.4811(9) 0.0555(7) -0.0675(3) 0.117(3) Uani 0.611(12) 1 d D U P A 2
O1' O 0.2990(8) 0.0733(9) -0.0054(5) 0.112(3) Uani 0.611(12) 1 d D U P A 2
N101 N 0.5429(10) 0.0068(8) -0.0285(4) 0.098(3) Uani 0.5 1 d D U P A .
C101 C 0.5405(7) 0.1782(5) 0.0375(3) 0.0966(16) Uani 1 1 d D U . . .
F1 F 0.5592(16) 0.1570(12) 0.0896(6) 0.118(4) Uani 0.470(16) 1 d D U P B 1
F2 F 0.4535(15) 0.2403(8) 0.0366(5) 0.122(3) Uani 0.470(16) 1 d D U P B 1
F3 F 0.6475(15) 0.2172(10) 0.0199(7) 0.131(4) Uani 0.470(16) 1 d D U P B 1
F1' F 0.5287(14) 0.1931(10) 0.0917(5) 0.108(3) Uani 0.530(16) 1 d D U P B 2
F2' F 0.5285(17) 0.2508(8) 0.0185(6) 0.135(4) Uani 0.530(16) 1 d D U P B 2
F3' F 0.6805(8) 0.1784(9) 0.0438(5) 0.107(3) Uani 0.530(16) 1 d D U P B 2
N1S N 0.8289(10) 0.8258(7) 0.2563(5) 0.176(4) Uani 1 1 d . U . . .
C1S C 0.8299(9) 0.7872(6) 0.2934(5) 0.123(2) Uani 1 1 d . U . . .
C2S C 0.8344(11) 0.7405(6) 0.3417(4) 0.141(3) Uani 1 1 d . U . . .
H2S1 H 0.8105 0.6705 0.3247 0.212 Uiso 1 1 calc R U . . .
H2S2 H 0.7672 0.7564 0.3661 0.212 Uiso 1 1 calc R U . . .
H2S3 H 0.9286 0.7623 0.3676 0.212 Uiso 1 1 calc R U . . .
O1W O 0.1307(9) -0.2992(5) 0.0469(4) 0.196(3) Uani 1 1 d D U . . .
H2W H 0.1038 -0.3616 0.0438 0.235 Uiso 1 1 d DR U . . .
H1W H 0.2226 -0.2770 0.0577 0.235 Uiso 1 1 d DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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 N1 94.72(12) . .
O3 Zn1 N4 93.72(13) . 2_666
N1 Zn1 N4 168.35(13) . 2_666
O3 Zn1 N5 88.75(16) . .
N1 Zn1 N5 94.22(15) . .
N4 Zn1 N5 93.97(15) 2_666 .
O3 Zn1 N3 171.04(12) . 2_666
N1 Zn1 N3 94.22(12) . 2_666
N4 Zn1 N3 77.33(13) 2_666 2_666
N5 Zn1 N3 91.27(15) . 2_666
O3 Zn1 N2 91.50(13) . .
N1 Zn1 N2 77.36(13) . .
N4 Zn1 N2 94.43(13) 2_666 .
N5 Zn1 N2 171.56(14) . .
N3 Zn1 N2 89.79(12) 2_666 .
C1 N1 C5 119.0(4) . .
C1 N1 Zn1 126.8(3) . .
C5 N1 Zn1 114.1(3) . .
C6 N2 C7 120.4(4) . .
C6 N2 Zn1 111.4(3) . .
C7 N2 Zn1 127.4(3) . .
C35 N3 C31 119.4(3) . .
C35 N3 Zn1 111.7(3) . 2_666
C31 N3 Zn1 128.5(2) . 2_666
C40 N4 C36 118.0(4) . .
C40 N4 Zn1 127.8(3) . 2_666
C36 N4 Zn1 113.8(3) . 2_666
C41 N5 Zn1 166.7(5) . .
N1 C1 C2 120.6(5) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 119.7(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.8(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.9(5) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 116.8(4) . .
C4 C5 C6 121.3(4) . .
N2 C6 C5 119.4(4) . .
N2 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C12 C7 C8 120.4(4) . .
C12 C7 N2 119.2(4) . .
C8 C7 N2 120.4(4) . .
C9 C8 C7 120.1(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 119.1(4) . .
C8 C9 C13 120.6(4) . .
C10 C9 C13 120.3(4) . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C12 C11 C10 121.3(4) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 119.1(4) . .
C11 C12 H12 120.4 . .
C7 C12 H12 120.4 . .
C18 C13 C14 119.7(4) . .
C18 C13 C9 120.1(4) . .
C14 C13 C9 120.2(3) . .
C15 C14 C13 121.6(3) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.2 . .
C14 C15 C16 118.5(3) . .
C14 C15 C25 122.7(3) . .
C16 C15 C25 118.8(3) . .
C15 C16 C17 120.1(3) . .
C15 C16 C19 119.7(3) . .
C17 C16 C19 120.2(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 C27 121.7(4) . .
C16 C17 C27 118.7(4) . .
C13 C18 C17 120.5(4) . .
C13 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C24 C19 C20 119.9(3) . .
C24 C19 C16 120.1(3) . .
C20 C19 C16 120.0(3) . .
C21 C20 C19 119.3(3) . .
C21 C20 C26 122.2(4) . .
C19 C20 C26 118.5(3) . .
C20 C21 C22 120.2(4) . .
C20 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C23 C22 C21 119.9(4) . .
C23 C22 C29 121.3(4) . .
C21 C22 C29 118.8(4) . .
C22 C23 C24 122.0(4) . .
C22 C23 H23 119.0 . .
C24 C23 H23 119.0 . .
C23 C24 C19 118.5(4) . .
C23 C24 C28 122.7(3) . .
C19 C24 C28 118.7(4) . .
C26 C25 C15 121.5(3) . .
C26 C25 H25 119.3 . .
C15 C25 H25 119.3 . .
C25 C26 C20 121.5(4) . .
C25 C26 H26 119.3 . .
C20 C26 H26 119.3 . .
C28 C27 C17 120.4(4) . .
C28 C27 H27 119.8 . .
C17 C27 H27 119.8 . .
C27 C28 C24 121.9(3) . .
C27 C28 H28 119.1 . .
C24 C28 H28 119.1 . .
C30 C29 C34 119.0(4) . .
C30 C29 C22 120.3(4) . .
C34 C29 C22 120.8(4) . .
C29 C30 C31 119.7(4) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 120.1(4) . .
C32 C31 N3 119.4(4) . .
C30 C31 N3 120.3(3) . .
C31 C32 C33 119.9(4) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 119.9(4) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C29 121.3(4) . .
C33 C34 H34 119.3 . .
C29 C34 H34 119.3 . .
N3 C35 C36 120.1(4) . .
N3 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
N4 C36 C37 122.0(4) . .
N4 C36 C35 116.4(4) . .
C37 C36 C35 121.6(4) . .
C36 C37 C38 119.5(5) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C39 C38 C37 118.1(5) . .
C39 C38 H38 120.9 . .
C37 C38 H38 120.9 . .
C38 C39 C40 119.7(5) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
N4 C40 C39 122.4(5) . .
N4 C40 H40 118.8 . .
C39 C40 H40 118.8 . .
N5 C41 C42 176.6(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C45 119.9(5) . 2_666
C44 C43 H43 120.1 . .
C45 C43 H43 120.1 2_666 .
C43 C44 C45 121.6(6) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C46 C45 C44 116.8(6) . .
C46 C45 C43 124.7(6) . 2_666
C44 C45 C43 118.5(5) . 2_666
C45 C46 C48 120.8(7) . .
C45 C46 C47 126.2(6) . .
C48 C46 C47 113.0(6) . .
N7 C47 C46 177.6(8) . .
N8 C48 C46 175.3(9) . .
O2' S1 O1' 130.9(5) . .
O1 S1 O2 113.0(7) . .
O2' S1 N101 56.4(6) . .
O1 S1 N101 118.3(7) . .
O1' S1 N101 152.4(6) . .
O2 S1 N101 105.5(7) . .
O2' S1 N101 117.7(6) . 2_655
O1 S1 N101 61.7(7) . 2_655
O1' S1 N101 97.7(6) . 2_655
O2 S1 N101 155.0(6) . 2_655
N101 S1 N101 63.0(5) . 2_655
O2' S1 C101 107.5(4) . .
O1 S1 C101 110.0(6) . .
O1' S1 C101 99.8(5) . .
O2 S1 C101 107.0(5) . .
N101 S1 C101 102.1(4) . .
N101 S1 C101 97.4(4) 2_655 .
S1 O1 N101 66.8(5) . 2_655
O1 N101 S1 153.5(9) 2_655 .
O1 N101 S1 51.6(5) 2_655 2_655
S1 N101 S1 117.0(5) . 2_655
O1 N101 N101 103.6(9) 2_655 2_655
S1 N101 N101 60.1(5) . 2_655
S1 N101 N101 56.8(6) 2_655 2_655
F1' C101 F2' 108.6(9) . .
F3 C101 F1 118.0(12) . .
F1' C101 F3' 101.2(8) . .
F2' C101 F3' 106.5(8) . .
F3 C101 F2 106.0(9) . .
F1 C101 F2 110.5(9) . .
F1' C101 S1 117.7(7) . .
F2' C101 S1 112.0(6) . .
F3 C101 S1 114.4(6) . .
F1 C101 S1 104.2(8) . .
F3' C101 S1 109.9(6) . .
F2 C101 S1 102.8(6) . .
N1S C1S C2S 178.3(12) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
H2W O1W H1W 111.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.104(3) .
Zn1 N1 2.108(3) .
Zn1 N4 2.114(3) 2_666
Zn1 N5 2.158(5) .
Zn1 N3 2.197(3) 2_666
Zn1 N2 2.218(3) .
N1 C1 1.343(5) .
N1 C5 1.345(6) .
N2 C6 1.281(5) .
N2 C7 1.414(5) .
N3 C35 1.274(5) .
N3 C31 1.427(5) .
N3 Zn1 2.197(3) 2_666
N4 C40 1.322(6) .
N4 C36 1.344(6) .
N4 Zn1 2.114(3) 2_666
N5 C41 1.080(8) .
N7 C47 1.079(8) .
N8 C48 1.175(9) .
C1 C2 1.391(7) .
C1 H1 0.9500 .
C2 C3 1.359(8) .
C2 H2 0.9500 .
C3 C4 1.360(7) .
C3 H3 0.9500 .
C4 C5 1.381(6) .
C4 H4 0.9500 .
C5 C6 1.468(6) .
C6 H6 0.9500 .
C7 C12 1.394(6) .
C7 C8 1.397(6) .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 C10 1.405(6) .
C9 C13 1.481(6) .
C10 C11 1.381(6) .
C10 H10 0.9500 .
C11 C12 1.372(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.386(5) .
C13 C14 1.393(6) .
C14 C15 1.391(5) .
C14 H14 0.9500 .
C15 C16 1.410(5) .
C15 C25 1.441(5) .
C16 C17 1.412(5) .
C16 C19 1.423(5) .
C17 C18 1.394(6) .
C17 C27 1.449(5) .
C18 H18 0.9500 .
C19 C24 1.415(5) .
C19 C20 1.419(5) .
C20 C21 1.398(5) .
C20 C26 1.436(5) .
C21 C22 1.404(5) .
C21 H21 0.9500 .
C22 C23 1.369(6) .
C22 C29 1.495(6) .
C23 C24 1.397(6) .
C23 H23 0.9500 .
C24 C28 1.427(6) .
C25 C26 1.328(5) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.356(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.384(6) .
C29 C34 1.386(6) .
C30 C31 1.406(6) .
C30 H30 0.9500 .
C31 C32 1.375(6) .
C32 C33 1.383(6) .
C32 H32 0.9500 .
C33 C34 1.372(6) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.457(6) .
C35 H35 0.9500 .
C36 C37 1.356(6) .
C37 C38 1.389(8) .
C37 H37 0.9500 .
C38 C39 1.344(8) .
C38 H38 0.9500 .
C39 C40 1.379(7) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C41 C42 1.496(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.319(8) .
C43 C45 1.429(8) 2_666
C43 H43 0.9500 .
C44 C45 1.406(8) .
C44 H44 0.9500 .
C45 C46 1.383(8) .
C45 C43 1.429(8) 2_666
C46 C48 1.410(10) .
C46 C47 1.480(10) .
S1 O2' 1.358(7) .
S1 O1 1.407(7) .
S1 O1' 1.408(8) .
S1 O2 1.468(8) .
S1 N101 1.594(9) .
S1 N101 1.651(10) 2_655
S1 C101 1.823(6) .
O1 N101 1.582(16) 2_655
N101 O1 1.582(16) 2_655
N101 S1 1.651(10) 2_655
N101 N101 1.698(17) 2_655
C101 F1' 1.245(13) .
C101 F2' 1.256(11) .
C101 F3 1.269(10) .
C101 F1 1.292(12) .
C101 F3' 1.392(10) .
C101 F2 1.399(11) .
N1S C1S 1.115(11) .
C1S C2S 1.419(13) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
O1W H2W 0.8800 .
O1W H1W 0.8842 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W F3 0.88 2.55 3.071(14) 118.2 2_655
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
C5 N1 C1 C2 -0.5(6) . .
Zn1 N1 C1 C2 175.0(3) . .
N1 C1 C2 C3 0.0(7) . .
C1 C2 C3 C4 0.5(8) . .
C2 C3 C4 C5 -0.4(8) . .
C1 N1 C5 C4 0.6(6) . .
Zn1 N1 C5 C4 -175.5(3) . .
C1 N1 C5 C6 -177.6(3) . .
Zn1 N1 C5 C6 6.4(4) . .
C3 C4 C5 N1 -0.1(7) . .
C3 C4 C5 C6 177.9(4) . .
C7 N2 C6 C5 -178.7(3) . .
Zn1 N2 C6 C5 -8.1(4) . .
N1 C5 C6 N2 1.6(6) . .
C4 C5 C6 N2 -176.5(4) . .
C6 N2 C7 C12 -139.0(4) . .
Zn1 N2 C7 C12 52.1(5) . .
C6 N2 C7 C8 42.9(5) . .
Zn1 N2 C7 C8 -126.0(3) . .
C12 C7 C8 C9 -0.3(6) . .
N2 C7 C8 C9 177.8(4) . .
C7 C8 C9 C10 -0.3(6) . .
C7 C8 C9 C13 178.8(4) . .
C8 C9 C10 C11 1.0(6) . .
C13 C9 C10 C11 -178.1(4) . .
C9 C10 C11 C12 -1.1(7) . .
C10 C11 C12 C7 0.5(7) . .
C8 C7 C12 C11 0.2(6) . .
N2 C7 C12 C11 -178.0(4) . .
C8 C9 C13 C18 137.5(4) . .
C10 C9 C13 C18 -43.4(5) . .
C8 C9 C13 C14 -42.4(5) . .
C10 C9 C13 C14 136.7(4) . .
C18 C13 C14 C15 0.9(5) . .
C9 C13 C14 C15 -179.2(3) . .
C13 C14 C15 C16 -2.6(5) . .
C13 C14 C15 C25 178.8(3) . .
C14 C15 C16 C17 2.2(5) . .
C25 C15 C16 C17 -179.2(3) . .
C14 C15 C16 C19 -176.6(3) . .
C25 C15 C16 C19 2.0(5) . .
C15 C16 C17 C18 -0.2(5) . .
C19 C16 C17 C18 178.6(3) . .
C15 C16 C17 C27 -179.4(3) . .
C19 C16 C17 C27 -0.6(5) . .
C14 C13 C18 C17 1.1(5) . .
C9 C13 C18 C17 -178.7(3) . .
C16 C17 C18 C13 -1.5(5) . .
C27 C17 C18 C13 177.7(3) . .
C15 C16 C19 C24 179.4(3) . .
C17 C16 C19 C24 0.5(5) . .
C15 C16 C19 C20 -0.4(5) . .
C17 C16 C19 C20 -179.2(3) . .
C24 C19 C20 C21 -1.7(5) . .
C16 C19 C20 C21 178.0(3) . .
C24 C19 C20 C26 178.6(3) . .
C16 C19 C20 C26 -1.7(5) . .
C19 C20 C21 C22 1.7(5) . .
C26 C20 C21 C22 -178.7(3) . .
C20 C21 C22 C23 -0.5(5) . .
C20 C21 C22 C29 179.2(3) . .
C21 C22 C23 C24 -0.6(6) . .
C29 C22 C23 C24 179.7(3) . .
C22 C23 C24 C19 0.6(5) . .
C22 C23 C24 C28 -177.9(3) . .
C20 C19 C24 C23 0.6(5) . .
C16 C19 C24 C23 -179.1(3) . .
C20 C19 C24 C28 179.2(3) . .
C16 C19 C24 C28 -0.6(5) . .
C14 C15 C25 C26 176.9(3) . .
C16 C15 C25 C26 -1.7(5) . .
C15 C25 C26 C20 -0.4(5) . .
C21 C20 C26 C25 -177.6(3) . .
C19 C20 C26 C25 2.1(5) . .
C18 C17 C27 C28 -178.5(3) . .
C16 C17 C27 C28 0.6(5) . .
C17 C27 C28 C24 -0.7(6) . .
C23 C24 C28 C27 179.1(4) . .
C19 C24 C28 C27 0.6(5) . .
C23 C22 C29 C30 -137.7(4) . .
C21 C22 C29 C30 42.6(5) . .
C23 C22 C29 C34 42.6(5) . .
C21 C22 C29 C34 -137.1(4) . .
C34 C29 C30 C31 -0.1(6) . .
C22 C29 C30 C31 -179.8(3) . .
C29 C30 C31 C32 -0.4(6) . .
C29 C30 C31 N3 -176.1(3) . .
C35 N3 C31 C32 139.1(4) . .
Zn1 N3 C31 C32 -48.6(5) 2_666 .
C35 N3 C31 C30 -45.2(5) . .
Zn1 N3 C31 C30 127.1(3) 2_666 .
C30 C31 C32 C33 0.7(6) . .
N3 C31 C32 C33 176.4(4) . .
C31 C32 C33 C34 -0.5(7) . .
C32 C33 C34 C29 0.0(7) . .
C30 C29 C34 C33 0.2(6) . .
C22 C29 C34 C33 180.0(4) . .
C31 N3 C35 C36 178.5(4) . .
Zn1 N3 C35 C36 5.0(5) 2_666 .
C40 N4 C36 C37 0.4(7) . .
Zn1 N4 C36 C37 174.1(4) 2_666 .
C40 N4 C36 C35 178.9(4) . .
Zn1 N4 C36 C35 -7.5(5) 2_666 .
N3 C35 C36 N4 1.5(6) . .
N3 C35 C36 C37 180.0(5) . .
N4 C36 C37 C38 -3.2(9) . .
C35 C36 C37 C38 178.5(5) . .
C36 C37 C38 C39 5.2(10) . .
C37 C38 C39 C40 -4.5(10) . .
C36 N4 C40 C39 0.3(8) . .
Zn1 N4 C40 C39 -172.3(4) 2_666 .
C38 C39 C40 N4 1.9(10) . .
C45 C43 C44 C45 -1.3(7) 2_666 .
C43 C44 C45 C46 179.6(4) . .
C43 C44 C45 C43 1.2(7) . 2_666
C44 C45 C46 C48 -179.3(5) . .
C43 C45 C46 C48 -1.0(8) 2_666 .
C44 C45 C46 C47 -1.9(8) . .
C43 C45 C46 C47 176.4(5) 2_666 .
O2 S1 O1 N101 152.9(7) . 2_655
N101 S1 O1 N101 29.0(10) . 2_655
C101 S1 O1 N101 -87.7(6) . 2_655
O1 S1 N101 O1 -85.7(19) . 2_655
O2 S1 N101 O1 146.8(17) . 2_655
N101 S1 N101 O1 -57.1(15) 2_655 2_655
C101 S1 N101 O1 35.1(18) . 2_655
O2' S1 N101 S1 -164.7(10) . 2_655
O1 S1 N101 S1 -28.6(10) . 2_655
O1' S1 N101 S1 -49.6(15) . 2_655
O2 S1 N101 S1 -156.1(8) . 2_655
N101 S1 N101 S1 -0.001(1) 2_655 2_655
C101 S1 N101 S1 92.2(7) . 2_655
O2' S1 N101 N101 -164.7(10) . 2_655
O1 S1 N101 N101 -28.6(10) . 2_655
O1' S1 N101 N101 -49.6(15) . 2_655
O2 S1 N101 N101 -156.1(8) . 2_655
C101 S1 N101 N101 92.2(7) . 2_655
O2' S1 C101 F1' -167.5(10) . .
O1' S1 C101 F1' 53.9(11) . .
N101 S1 C101 F1' -109.2(10) . .
N101 S1 C101 F1' -45.3(10) 2_655 .
O2' S1 C101 F2' 65.7(12) . .
O1' S1 C101 F2' -73.0(12) . .
N101 S1 C101 F2' 123.9(11) . .
N101 S1 C101 F2' -172.2(11) 2_655 .
O1 S1 C101 F3 176.7(13) . .
O2 S1 C101 F3 -60.3(14) . .
N101 S1 C101 F3 50.3(13) . .
N101 S1 C101 F3 114.2(12) 2_655 .
O1 S1 C101 F1 46.4(11) . .
O2 S1 C101 F1 169.5(11) . .
N101 S1 C101 F1 -80.0(10) . .
N101 S1 C101 F1 -16.0(9) 2_655 .
O2' S1 C101 F3' -52.5(9) . .
O1' S1 C101 F3' 168.9(9) . .
N101 S1 C101 F3' 5.7(8) . .
N101 S1 C101 F3' 69.7(8) 2_655 .
O1 S1 C101 F2 -68.9(10) . .
O2 S1 C101 F2 54.2(10) . .
N101 S1 C101 F2 164.7(8) . .
N101 S1 C101 F2 -131.4(8) 2_655 .
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 0.009 0.000 0.500 352 94 ' '
2 0.111 0.500 1.000 675 147 ' '
