#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:51:28 +0300 (Wed, 11 May 2022) $
#$Revision: 275309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710225.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_7710225
loop_
_publ_author_name
'Gildenast, Hans'
'Gruszien, Lukas'
'Friedt, Felix'
'Englert, Ulli'
_publ_section_title
;
 Phosphorus or nitrogen -- the first phosphatriptycene in coordination
 polymer chemistry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00728B
_journal_year                    2022
_chemical_formula_moiety
'C118 H80 F6 N4 O6 P4 S2 Si4 Zn, 3(C6 H5 Cl), 0.75(C5 H12)'
_chemical_formula_sum            'C139.75 H104 Cl3 F6 N4 O6 P4 S2 Si4 Zn'
_chemical_formula_weight         2521.34
_chemical_name_common            9
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                100.034(3)
_cell_angle_beta                 99.951(4)
_cell_angle_gamma                103.892(10)
_cell_formula_units_Z            2
_cell_length_a                   17.981(18)
_cell_length_b                   18.767(16)
_cell_length_c                   19.161(16)
_cell_measurement_reflns_used    598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.000
_cell_measurement_theta_min      0.878
_cell_volume                     6023(9)
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
;
kappa goniometer at EH1 P24, DESY
;
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.56356
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101570
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        19.763
_diffrn_reflns_theta_max         21.000
_diffrn_reflns_theta_min         0.878
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2603
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
TITL lg41 prop_aug20 p24
CELL   17.9810   18.7670   19.1610    100.03     99.95    103.89
SPGR P-1
# Solvent Accessible Volume =       333
# Electrons Found in S.A.V. =        73
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.093 0.226 0.108 !       5.74 eA-3
Q102 0.869 0.968 0.020 !       2.79 eA-3
C103 0.106 0.069 0.049 !       2.75 eA-3
C104 0.037 0.183 0.041 !       2.72 eA-3
C105 0.085 0.140 0.027 !       2.38 eA-3
Q106 0.403 0.410 0.380 !       2.25 eA-3
Q107 0.941 0.869 0.010 !       1.97 eA-3
Q108 0.062 0.861 0.470 !       1.53 eA-3
Q109 0.919 0.983 0.064 !       1.36 eA-3
Q110 0.805 0.794 0.189 !       1.34 eA-3
Q111 0.052 0.935 0.453 !       1.21 eA-3
Q112 0.850 0.735 0.340 !       1.15 eA-3
Q113 0.876 0.862 0.190 !       1.15 eA-3
Q114 0.019 0.782 0.423 !       1.14 eA-3
C115 0.064 0.979 0.015 !       1.06 eA-3
Q116 0.951 0.765 0.393 !       1.02 eA-3
C117 0.054 0.028 0.031 !       0.98 eA-3
Q118 0.984 0.931 0.418 !       0.97 eA-3
Q119 0.439 0.454 0.443 !       0.91 eA-3
Q120 0.373 0.268 0.339 !       0.89 eA-3
Q121 0.876 0.864 0.136 !       0.85 eA-3
Q122 0.913 0.914 0.039 !       0.82 eA-3
C123 1.000 1.000 0.000 !       0.81 eA-3
Q124 0.889 0.795 0.397 !       0.78 eA-3
Q125 1.002 0.894 0.470 !       0.78 eA-3
Q126 0.720 1.001 0.180 !       0.76 eA-3
Q127 0.963 0.934 0.084 !       0.73 eA-3
Q128 0.926 0.873 0.432 !       0.70 eA-3
Q129 0.141 0.655 0.372 !       0.67 eA-3
Q130 0.931 0.877 0.388 !       0.63 eA-3
Q131 0.733 0.342 0.450 !       0.61 eA-3
Q132 0.811 0.722 0.398 !       0.60 eA-3
Q133 0.554 0.184 0.019 !       0.58 eA-3
Q134 0.576 0.615 0.129 !       0.58 eA-3
Q135 0.468 0.907 0.292 !       0.55 eA-3
C136 0.977 0.128 0.012 !       0.53 eA-3
Q137 0.894 0.893 0.056 !       0.52 eA-3
Q138 0.830 0.377 0.419 !       0.52 eA-3
;
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1415
_refine_ls_number_reflns         24165
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1121P)²+10.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2021
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20272
_reflns_number_total             24165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00728b2.cif
_cod_data_source_block           9
_cod_database_code               7710225
_shelx_shelxl_version_number     2018/3
_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   0.975
_shelx_estimated_absorpt_t_max   0.980
_platon_squeeze_void_probe_radius 1.20
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 0.49075(2) 0.51216(2) 0.74252(2) 0.02052(10) Uani 1 1 d . . . . .
Cl1 Cl 0.97807(7) 0.97007(6) 0.72412(9) 0.0679(4) Uani 1 1 d . . . . .
S1 S 0.39640(5) 0.37105(5) 0.82443(5) 0.0331(2) Uani 1 1 d . . . . .
S2 S 0.61687(5) 0.63099(5) 0.66059(4) 0.02674(18) Uani 1 1 d . . . . .
P1 P 1.23966(5) 0.68309(5) 1.20552(5) 0.02772(19) Uani 1 1 d . . . . .
P2 P 0.31858(8) 1.10622(5) 1.19564(6) 0.0442(3) Uani 1 1 d . . . . .
P3 P -0.23578(5) 0.33312(5) 0.22804(4) 0.02352(17) Uani 1 1 d . . . . .
P4 P 0.71142(6) -0.09746(5) 0.37082(5) 0.0319(2) Uani 1 1 d . . . . .
Si1 Si 0.37309(6) 0.99506(5) 1.08853(5) 0.02565(19) Uani 1 1 d . . . . .
Si2 Si 1.06100(5) 0.63622(5) 1.13319(4) 0.02059(18) Uani 1 1 d . . . . .
Si3 Si -0.07579(5) 0.38336(5) 0.34204(4) 0.02085(18) Uani 1 1 d . . . . .
Si4 Si 0.63661(5) 0.02504(5) 0.43551(5) 0.02216(18) Uani 1 1 d . . . . .
F1 F 0.43086(17) 0.44298(16) 0.96007(12) 0.0557(7) Uani 1 1 d . . . . .
F2 F 0.31973(17) 0.44536(17) 0.90004(15) 0.0589(7) Uani 1 1 d . . . . .
F3 F 0.33225(18) 0.34424(16) 0.93263(15) 0.0612(7) Uani 1 1 d . . . . .
F4 F 0.62618(15) 0.69673(15) 0.55126(14) 0.0511(6) Uani 1 1 d . . . . .
F5 F 0.51825(15) 0.68878(13) 0.58789(13) 0.0468(6) Uani 1 1 d . . . . .
F6 F 0.53646(14) 0.59129(13) 0.52525(11) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.43007(14) 0.44181(13) 0.80671(12) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.32438(19) 0.32734(19) 0.77560(16) 0.0563(8) Uani 1 1 d . . . . .
O3 O 0.45247(19) 0.33110(16) 0.84477(18) 0.0493(7) Uani 1 1 d . . . . .
O4 O 0.54937(13) 0.58193(12) 0.67659(11) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.67382(14) 0.59427(14) 0.64024(13) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.64749(16) 0.70244(15) 0.71138(14) 0.0384(6) Uani 1 1 d . . . . .
N1 N 0.59877(15) 0.52913(15) 0.81952(13) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.47621(15) 0.60911(15) 0.81195(14) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.38447(15) 0.49645(14) 0.66578(13) 0.0206(5) Uani 1 1 d . . . . .
N4 N 0.50964(15) 0.41693(14) 0.67646(13) 0.0212(5) Uani 1 1 d . . . . .
C1 C 1.21094(19) 0.67911(18) 1.10718(17) 0.0251(6) Uani 1 1 d . . . . .
C2 C 1.2685(2) 0.69448(18) 1.0669(2) 0.0306(7) Uani 1 1 d . . . . .
H2 H 1.322599 0.708377 1.090219 0.037 Uiso 1 1 calc R U . . .
C3 C 1.2460(2) 0.6893(2) 0.9927(2) 0.0353(8) Uani 1 1 d . . . . .
H3 H 1.284949 0.699145 0.965182 0.042 Uiso 1 1 calc R U . . .
C4 C 1.1677(2) 0.67003(19) 0.95887(18) 0.0328(8) Uani 1 1 d . . . . .
H4 H 1.152825 0.666107 0.907997 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1099(2) 0.65620(17) 0.99886(17) 0.0261(6) Uani 1 1 d . . . . .
H5 H 1.056010 0.644614 0.975424 0.031 Uiso 1 1 calc R U . . .
C6 C 1.13100(19) 0.65934(17) 1.07296(16) 0.0229(6) Uani 1 1 d . . . . .
C7 C 1.17817(19) 0.58790(19) 1.20440(16) 0.0264(7) Uani 1 1 d . . . . .
C8 C 1.2153(2) 0.5391(2) 1.23392(18) 0.0319(7) Uani 1 1 d . . . . .
H8 H 1.270061 0.555870 1.255090 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1729(2) 0.4664(2) 1.23267(19) 0.0348(8) Uani 1 1 d . . . . .
H9 H 1.198769 0.433524 1.252618 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0928(2) 0.4419(2) 1.20225(18) 0.0317(7) Uani 1 1 d . . . . .
H10 H 1.063676 0.392146 1.201452 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0550(2) 0.49012(19) 1.17293(17) 0.0269(7) Uani 1 1 d . . . . .
H11 H 1.000036 0.473134 1.152804 0.032 Uiso 1 1 calc R U . . .
C12 C 1.09673(19) 0.56306(19) 1.17261(16) 0.0244(6) Uani 1 1 d . . . . .
C13 C 1.17745(19) 0.74160(19) 1.23803(17) 0.0262(7) Uani 1 1 d . . . . .
C14 C 1.2136(2) 0.8075(2) 1.29130(18) 0.0325(7) Uani 1 1 d . . . . .
H14 H 1.268871 0.821397 1.310015 0.039 Uiso 1 1 calc R U . . .
C15 C 1.1691(2) 0.8529(2) 1.3171(2) 0.0375(8) Uani 1 1 d . . . . .
H15 H 1.194216 0.898221 1.352921 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0888(2) 0.8328(2) 1.29126(19) 0.0328(7) Uani 1 1 d . . . . .
H16 H 1.058718 0.863729 1.309824 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0517(2) 0.76715(19) 1.23801(17) 0.0268(7) Uani 1 1 d . . . . .
H17 H 0.996277 0.753290 1.220818 0.032 Uiso 1 1 calc R U . . .
C18 C 1.09544(19) 0.72119(18) 1.20940(16) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.95805(18) 0.61152(17) 1.07975(16) 0.0216(6) Uani 1 1 d . . . . .
C20 C 0.9194(2) 0.66678(19) 1.07203(18) 0.0296(7) Uani 1 1 d . . . . .
H20 H 0.943162 0.716778 1.099927 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8472(2) 0.65025(19) 1.02462(18) 0.0318(7) Uani 1 1 d . . . . .
H21 H 0.821946 0.688866 1.020482 0.038 Uiso 1 1 calc R U . . .
C22 C 0.81090(18) 0.57739(18) 0.98275(16) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.84809(18) 0.52136(17) 0.99152(17) 0.0235(6) Uani 1 1 d . . . . .
H23 H 0.823602 0.471060 0.964687 0.028 Uiso 1 1 calc R U . . .
C24 C 0.92058(19) 0.53857(18) 1.03914(17) 0.0245(6) Uani 1 1 d . . . . .
H24 H 0.945251 0.499732 1.044199 0.029 Uiso 1 1 calc R U . . .
C25 C 0.73660(18) 0.56015(17) 0.92800(16) 0.0224(6) Uani 1 1 d . . . . .
C26 C 0.68161(18) 0.48990(18) 0.90840(17) 0.0244(6) Uani 1 1 d . . . . .
H26 H 0.690060 0.451104 0.932028 0.029 Uiso 1 1 calc R U . . .
C27 C 0.61445(19) 0.47629(18) 0.85444(17) 0.0245(6) Uani 1 1 d . . . . .
H27 H 0.577972 0.427642 0.841570 0.029 Uiso 1 1 calc R U . . .
C28 C 0.65159(19) 0.59717(18) 0.83871(17) 0.0247(6) Uani 1 1 d . . . . .
H28 H 0.641299 0.635279 0.814876 0.030 Uiso 1 1 calc R U . . .
C29 C 0.71964(19) 0.61441(18) 0.89096(17) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.755397 0.663325 0.902086 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2577(2) 1.0077(2) 1.1632(2) 0.0360(8) Uani 1 1 d . . . . .
C31 C 0.1863(3) 0.9867(2) 1.1839(2) 0.0440(10) Uani 1 1 d . . . . .
H31 H 0.172209 1.021728 1.217604 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1361(3) 0.9149(2) 1.1554(3) 0.0476(10) Uani 1 1 d . . . . .
H32 H 0.087021 0.901136 1.168823 0.057 Uiso 1 1 calc R U . . .
C33 C 0.1569(2) 0.8632(2) 1.1076(2) 0.0414(9) Uani 1 1 d . . . . .
H33 H 0.122377 0.813992 1.088380 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2284(2) 0.88310(19) 1.0874(2) 0.0326(7) Uani 1 1 d . . . . .
H34 H 0.242735 0.846990 1.055006 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2792(2) 0.95527(19) 1.11411(18) 0.0300(7) Uani 1 1 d . . . . .
C36 C 0.3296(2) 1.1268(2) 1.1059(2) 0.0379(8) Uani 1 1 d . . . . .
C37 C 0.3158(3) 1.1925(2) 1.0915(3) 0.0467(10) Uani 1 1 d . . . . .
H37 H 0.299083 1.224363 1.126046 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3262(3) 1.2122(2) 1.0271(3) 0.0488(10) Uani 1 1 d . . . . .
H38 H 0.317145 1.257812 1.017686 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3497(2) 1.1656(2) 0.9760(3) 0.0445(10) Uani 1 1 d . . . . .
H39 H 0.355827 1.178740 0.931222 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3644(2) 1.0999(2) 0.9904(2) 0.0343(8) Uani 1 1 d . . . . .
H40 H 0.381550 1.068892 0.955574 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3544(2) 1.07855(19) 1.05456(19) 0.0307(7) Uani 1 1 d . . . . .
C42 C 0.4168(3) 1.0928(2) 1.2229(2) 0.0400(9) Uani 1 1 d . . . . .
C43 C 0.4680(4) 1.1379(2) 1.2882(2) 0.0566(14) Uani 1 1 d . . . . .
H43 H 0.449274 1.170270 1.320447 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5444(3) 1.1357(3) 1.3057(2) 0.0613(15) Uani 1 1 d . . . . .
H44 H 0.578413 1.167294 1.349409 0.074 Uiso 1 1 calc R U . . .
C45 C 0.5724(3) 1.0877(3) 1.2604(2) 0.0556(13) Uani 1 1 d . . . . .
H45 H 0.625513 1.086538 1.272788 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5225(2) 1.0412(2) 1.1965(2) 0.0423(9) Uani 1 1 d . . . . .
H46 H 0.541415 1.007306 1.166132 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4451(2) 1.04368(19) 1.17658(19) 0.0355(8) Uani 1 1 d . . . . .
C48 C 0.40270(19) 0.92112(18) 1.03059(17) 0.0249(6) Uani 1 1 d . . . . .
C49 C 0.4357(2) 0.87169(19) 1.06389(17) 0.0264(7) Uani 1 1 d . . . . .
H49 H 0.446701 0.879727 1.115407 0.032 Uiso 1 1 calc R U . . .
C50 C 0.45285(19) 0.81123(18) 1.02343(16) 0.0245(6) Uani 1 1 d . . . . .
H50 H 0.475096 0.778413 1.047325 0.029 Uiso 1 1 calc R U . . .
C51 C 0.43735(17) 0.79850(17) 0.94731(16) 0.0215(6) Uani 1 1 d . . . . .
C52 C 0.40421(19) 0.84710(19) 0.91381(17) 0.0263(7) Uani 1 1 d . . . . .
H52 H 0.393243 0.838927 0.862285 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3869(2) 0.90723(19) 0.95425(17) 0.0274(7) Uani 1 1 d . . . . .
H53 H 0.364042 0.939531 0.930073 0.033 Uiso 1 1 calc R U . . .
C54 C 0.45389(17) 0.73393(18) 0.90252(16) 0.0224(6) Uani 1 1 d . . . . .
C55 C 0.4527(2) 0.66710(19) 0.92486(18) 0.0297(7) Uani 1 1 d . . . . .
H55 H 0.444188 0.662750 0.971700 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4639(2) 0.60697(19) 0.87893(17) 0.0289(7) Uani 1 1 d . . . . .
H56 H 0.462878 0.561959 0.895500 0.035 Uiso 1 1 calc R U . . .
C57 C 0.48055(19) 0.67438(19) 0.79129(16) 0.0250(6) Uani 1 1 d . . . . .
H57 H 0.490835 0.677698 0.744793 0.030 Uiso 1 1 calc R U . . .
C58 C 0.47077(18) 0.73716(18) 0.83453(16) 0.0237(6) Uani 1 1 d . . . . .
H58 H 0.475551 0.782527 0.817910 0.028 Uiso 1 1 calc R U . . .
C59 C -0.16544(19) 0.27671(18) 0.21855(17) 0.0245(6) Uani 1 1 d . . . . .
C60 C -0.1856(2) 0.21360(19) 0.16211(18) 0.0295(7) Uani 1 1 d . . . . .
H60 H -0.235575 0.199312 0.129431 0.035 Uiso 1 1 calc R U . . .
C61 C -0.1331(2) 0.1711(2) 0.1531(2) 0.0366(8) Uani 1 1 d . . . . .
H61 H -0.147080 0.127942 0.114154 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0607(2) 0.1917(2) 0.2007(2) 0.0362(8) Uani 1 1 d . . . . .
H62 H -0.024668 0.162830 0.193998 0.043 Uiso 1 1 calc R U . . .
C63 C -0.0400(2) 0.25415(19) 0.25820(18) 0.0288(7) Uani 1 1 d . . . . .
H63 H 0.009817 0.267254 0.291006 0.035 Uiso 1 1 calc R U . . .
C64 C -0.09180(18) 0.29792(18) 0.26821(16) 0.0233(6) Uani 1 1 d . . . . .
C65 C -0.16873(19) 0.42799(18) 0.23795(16) 0.0234(6) Uani 1 1 d . . . . .
C66 C -0.1930(2) 0.4749(2) 0.19536(17) 0.0279(7) Uani 1 1 d . . . . .
H66 H -0.240935 0.456386 0.159632 0.033 Uiso 1 1 calc R U . . .
C67 C -0.1475(2) 0.5484(2) 0.2048(2) 0.0341(8) Uani 1 1 d . . . . .
H67 H -0.164346 0.580155 0.175655 0.041 Uiso 1 1 calc R U . . .
C68 C -0.0775(2) 0.5755(2) 0.2567(2) 0.0337(8) Uani 1 1 d . . . . .
H68 H -0.046775 0.626083 0.263545 0.040 Uiso 1 1 calc R U . . .
C69 C -0.0517(2) 0.52881(19) 0.29927(18) 0.0280(7) Uani 1 1 d . . . . .
H69 H -0.003473 0.547790 0.334573 0.034 Uiso 1 1 calc R U . . .
C70 C -0.09647(18) 0.45460(18) 0.29016(16) 0.0233(6) Uani 1 1 d . . . . .
C71 C -0.23652(18) 0.33741(17) 0.32507(16) 0.0224(6) Uani 1 1 d . . . . .
C72 C -0.30919(19) 0.31833(18) 0.34384(18) 0.0255(6) Uani 1 1 d . . . . .
H72 H -0.356246 0.302561 0.306982 0.031 Uiso 1 1 calc R U . . .
C73 C -0.3131(2) 0.32229(19) 0.41644(18) 0.0284(7) Uani 1 1 d . . . . .
H73 H -0.362618 0.308504 0.428946 0.034 Uiso 1 1 calc R U . . .
C74 C -0.2450(2) 0.34624(19) 0.46986(18) 0.0288(7) Uani 1 1 d . . . . .
H74 H -0.247739 0.349542 0.519341 0.035 Uiso 1 1 calc R U . . .
C75 C -0.1717(2) 0.36574(18) 0.45202(17) 0.0257(6) Uani 1 1 d . . . . .
H75 H -0.125196 0.382680 0.489517 0.031 Uiso 1 1 calc R U . . .
C76 C -0.16633(18) 0.36056(17) 0.37950(16) 0.0216(6) Uani 1 1 d . . . . .
C77 C 0.02081(18) 0.40904(17) 0.40778(16) 0.0224(6) Uani 1 1 d . . . . .
C78 C 0.02727(19) 0.3833(2) 0.47227(18) 0.0295(7) Uani 1 1 d . . . . .
H78 H -0.018378 0.353178 0.482454 0.035 Uiso 1 1 calc R U . . .
C79 C 0.09860(19) 0.40072(19) 0.52159(18) 0.0277(7) Uani 1 1 d . . . . .
H79 H 0.100830 0.383420 0.565436 0.033 Uiso 1 1 calc R U . . .
C80 C 0.16710(18) 0.44324(17) 0.50775(16) 0.0216(6) Uani 1 1 d . . . . .
C81 C 0.16203(19) 0.46671(19) 0.44216(17) 0.0257(6) Uani 1 1 d . . . . .
H81 H 0.208328 0.493881 0.430531 0.031 Uiso 1 1 calc R U . . .
C82 C 0.09008(19) 0.45070(19) 0.39393(17) 0.0259(6) Uani 1 1 d . . . . .
H82 H 0.087809 0.468504 0.350351 0.031 Uiso 1 1 calc R U . . .
C83 C 0.24258(17) 0.46247(16) 0.56185(16) 0.0204(6) Uani 1 1 d . . . . .
C84 C 0.24440(18) 0.47033(18) 0.63585(16) 0.0242(6) Uani 1 1 d . . . . .
H84 H 0.196783 0.464196 0.652213 0.029 Uiso 1 1 calc R U . . .
C85 C 0.31512(18) 0.48700(18) 0.68549(17) 0.0245(6) Uani 1 1 d . . . . .
H85 H 0.314773 0.491993 0.735621 0.029 Uiso 1 1 calc R U . . .
C86 C 0.38308(18) 0.48945(18) 0.59460(16) 0.0231(6) Uani 1 1 d . . . . .
H86 H 0.431625 0.496519 0.579825 0.028 Uiso 1 1 calc R U . . .
C87 C 0.31497(18) 0.47255(17) 0.54193(16) 0.0232(6) Uani 1 1 d . . . . .
H87 H 0.317133 0.467751 0.492188 0.028 Uiso 1 1 calc R U . . .
C88 C 0.7079(2) -0.08389(18) 0.46757(19) 0.0288(7) Uani 1 1 d . . . . .
C89 C 0.7352(2) -0.1305(2) 0.5093(2) 0.0351(8) Uani 1 1 d . . . . .
H89 H 0.756071 -0.168504 0.487600 0.042 Uiso 1 1 calc R U . . .
C90 C 0.7320(2) -0.1215(2) 0.5821(2) 0.0385(8) Uani 1 1 d . . . . .
H90 H 0.749885 -0.153954 0.609663 0.046 Uiso 1 1 calc R U . . .
C91 C 0.7030(2) -0.0656(2) 0.6146(2) 0.0356(8) Uani 1 1 d . . . . .
H91 H 0.701841 -0.059095 0.664650 0.043 Uiso 1 1 calc R U . . .
C92 C 0.67530(19) -0.01861(19) 0.57358(18) 0.0287(7) Uani 1 1 d . . . . .
H92 H 0.655596 0.019899 0.596197 0.034 Uiso 1 1 calc R U . . .
C93 C 0.67625(18) -0.02758(17) 0.50016(17) 0.0241(6) Uani 1 1 d . . . . .
C94 C 0.7545(2) 0.0016(2) 0.3675(2) 0.0312(7) Uani 1 1 d . . . . .
C95 C 0.8189(2) 0.0184(2) 0.3356(2) 0.0429(9) Uani 1 1 d . . . . .
H95 H 0.840802 -0.020368 0.317395 0.052 Uiso 1 1 calc R U . . .
C96 C 0.8509(2) 0.0923(3) 0.3306(2) 0.0459(10) Uani 1 1 d . . . . .
H96 H 0.894321 0.103649 0.308480 0.055 Uiso 1 1 calc R U . . .
C97 C 0.8200(2) 0.1486(2) 0.3575(2) 0.0406(9) Uani 1 1 d . . . . .
H97 H 0.842222 0.198817 0.354019 0.049 Uiso 1 1 calc R U . . .
C98 C 0.7561(2) 0.1325(2) 0.3900(2) 0.0315(7) Uani 1 1 d . . . . .
H98 H 0.735080 0.171800 0.408459 0.038 Uiso 1 1 calc R U . . .
C99 C 0.72280(19) 0.05912(18) 0.39548(18) 0.0264(7) Uani 1 1 d . . . . .
C100 C 0.6065(2) -0.10624(18) 0.33267(18) 0.0285(7) Uani 1 1 d . . . . .
C101 C 0.5657(2) -0.1679(2) 0.27615(19) 0.0353(8) Uani 1 1 d . . . . .
H101 H 0.591915 -0.202638 0.257410 0.042 Uiso 1 1 calc R U . . .
C102 C 0.4867(3) -0.1786(2) 0.24713(19) 0.0382(9) Uani 1 1 d . . . . .
H102 H 0.458555 -0.221329 0.209200 0.046 Uiso 1 1 calc R U . . .
C103 C 0.4486(2) -0.1273(2) 0.27320(19) 0.0358(8) Uani 1 1 d . . . . .
H103 H 0.394361 -0.134921 0.253152 0.043 Uiso 1 1 calc R U . . .
C104 C 0.4895(2) -0.06415(19) 0.32893(18) 0.0293(7) Uani 1 1 d . . . . .
H104 H 0.463218 -0.028603 0.345747 0.035 Uiso 1 1 calc R U . . .
C105 C 0.56846(19) -0.05293(17) 0.35997(17) 0.0246(6) Uani 1 1 d . . . . .
C106 C 0.60276(19) 0.10269(17) 0.48247(17) 0.0236(6) Uani 1 1 d . . . . .
C107 C 0.52480(19) 0.10653(18) 0.47144(17) 0.0256(6) Uani 1 1 d . . . . .
H107 H 0.484698 0.066461 0.438380 0.031 Uiso 1 1 calc R U . . .
C108 C 0.50489(19) 0.16740(18) 0.50761(17) 0.0246(6) Uani 1 1 d . . . . .
H108 H 0.451659 0.168730 0.498824 0.030 Uiso 1 1 calc R U . . .
C109 C 0.56239(18) 0.22661(17) 0.55676(16) 0.0216(6) Uani 1 1 d . . . . .
C110 C 0.63980(19) 0.22284(18) 0.56924(18) 0.0262(6) Uani 1 1 d . . . . .
H110 H 0.679582 0.262223 0.603424 0.031 Uiso 1 1 calc R U . . .
C111 C 0.65936(19) 0.16214(18) 0.53225(18) 0.0268(7) Uani 1 1 d . . . . .
H111 H 0.712680 0.161068 0.541075 0.032 Uiso 1 1 calc R U . . .
C112 C 0.54266(18) 0.29270(17) 0.59565(16) 0.0203(6) Uani 1 1 d . . . . .
C113 C 0.46960(19) 0.28708(18) 0.61329(16) 0.0236(6) Uani 1 1 d . . . . .
H113 H 0.429516 0.240591 0.597941 0.028 Uiso 1 1 calc R U . . .
C114 C 0.45595(18) 0.34947(18) 0.65317(16) 0.0232(6) Uani 1 1 d . . . . .
H114 H 0.405921 0.344387 0.664734 0.028 Uiso 1 1 calc R U . . .
C115 C 0.57940(18) 0.42286(18) 0.65707(17) 0.0238(6) Uani 1 1 d . . . . .
H115 H 0.617814 0.470436 0.671373 0.029 Uiso 1 1 calc R U . . .
C116 C 0.59706(18) 0.36345(18) 0.61780(17) 0.0239(6) Uani 1 1 d . . . . .
H116 H 0.646907 0.370540 0.605535 0.029 Uiso 1 1 calc R U . . .
C117 C 0.3685(2) 0.4024(2) 0.9094(2) 0.0384(8) Uani 1 1 d . . . . .
C118 C 0.5727(2) 0.6536(2) 0.5773(2) 0.0354(8) Uani 1 1 d . . . . .
C119 C 0.9226(2) 0.8783(2) 0.6835(2) 0.0410(9) Uani 1 1 d . . . . .
C120 C 0.9261(2) 0.8467(2) 0.6146(2) 0.0447(9) Uani 1 1 d . . . . .
H120 H 0.958534 0.874617 0.588733 0.054 Uiso 1 1 calc R U . . .
C121 C 0.8809(3) 0.7727(2) 0.5830(2) 0.0456(10) Uani 1 1 d . . . . .
H121 H 0.882470 0.749999 0.535052 0.055 Uiso 1 1 calc R U . . .
C122 C 0.8346(2) 0.7325(2) 0.6204(2) 0.0444(10) Uani 1 1 d . . . . .
H122 H 0.803898 0.682265 0.598276 0.053 Uiso 1 1 calc R U . . .
C123 C 0.8321(2) 0.7644(2) 0.6897(2) 0.0421(9) Uani 1 1 d . . . . .
H123 H 0.799887 0.736039 0.715375 0.051 Uiso 1 1 calc R U . . .
C124 C 0.8765(2) 0.8379(2) 0.7226(2) 0.0411(9) Uani 1 1 d . . . . .
H124 H 0.875429 0.860051 0.770839 0.049 Uiso 1 1 calc R U . . .
Cl2A Cl -0.08727(13) 0.26976(13) 0.57291(14) 0.0888(8) Uani 0.745(3) 1 d D . P A
1
C25A C -0.0369(4) 0.2048(3) 0.5712(3) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
C26A C 0.0421(4) 0.2280(3) 0.6065(3) 0.1034(8) Uiso 0.745(3) 1 d DG U P A 1
H26A H 0.066369 0.279443 0.629972 0.124 Uiso 0.745(3) 1 calc R U P A 1
C27A C 0.0856(3) 0.1760(4) 0.6074(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H27A H 0.139566 0.191879 0.631492 0.124 Uiso 0.745(3) 1 calc R U P A 1
C28A C 0.0501(4) 0.1008(4) 0.5730(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H28A H 0.079805 0.065250 0.573616 0.124 Uiso 0.745(3) 1 calc R U P A 1
C29A C -0.0289(4) 0.0776(3) 0.5377(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H29A H -0.053153 0.026184 0.514219 0.124 Uiso 0.745(3) 1 calc R U P A 1
C30A C -0.0724(3) 0.1296(4) 0.5368(4) 0.1034(8) Uiso 0.745(3) 1 d DG U P A 1
H30A H -0.126351 0.113746 0.512698 0.124 Uiso 0.745(3) 1 calc R U P A 1
Cl2B Cl 0.1497(5) 0.2691(5) 0.6426(4) 0.1034(8) Uiso 0.255(3) 1 d D U P A 2
C25B C 0.0672(7) 0.1983(7) 0.6028(6) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
C26B C 0.0709(9) 0.1269(8) 0.6108(9) 0.1034(8) Uiso 0.255(3) 1 d DG U P A 2
H26B H 0.117753 0.120552 0.637285 0.124 Uiso 0.255(3) 1 calc R U P A 2
C27B C 0.0062(11) 0.0649(7) 0.5800(11) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H27B H 0.008718 0.016107 0.585456 0.124 Uiso 0.255(3) 1 calc R U P A 2
C28B C -0.0624(9) 0.0742(9) 0.5413(10) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H28B H -0.106626 0.031787 0.520225 0.124 Uiso 0.255(3) 1 calc R U P A 2
C29B C -0.0661(8) 0.1455(10) 0.5333(11) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H29B H -0.112935 0.151912 0.506823 0.124 Uiso 0.255(3) 1 calc R U P A 2
C30B C -0.0013(8) 0.2076(8) 0.5641(10) 0.1034(8) Uiso 0.255(3) 1 d DG U P A 2
H30B H -0.003899 0.256358 0.558651 0.124 Uiso 0.255(3) 1 calc R U P A 2
Cl3A Cl 0.6812(3) 0.9509(3) 0.1874(3) 0.1034(8) Uiso 0.361(3) 1 d D U P B 1
C31A C 0.7530(6) 0.9133(6) 0.1914(4) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
C32A C 0.7424(6) 0.8366(6) 0.1866(8) 0.1034(8) Uiso 0.361(3) 1 d DG U P B 1
H32A H 0.691212 0.804231 0.181136 0.124 Uiso 0.361(3) 1 calc R U P B 1
C33A C 0.8066(8) 0.8073(6) 0.1900(9) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H33A H 0.799318 0.754867 0.186777 0.124 Uiso 0.361(3) 1 calc R U P B 1
C34A C 0.8815(7) 0.8546(8) 0.1981(7) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H34A H 0.925370 0.834590 0.200355 0.124 Uiso 0.361(3) 1 calc R U P B 1
C35A C 0.8921(6) 0.9313(8) 0.2028(8) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H35A H 0.943316 0.963679 0.208292 0.124 Uiso 0.361(3) 1 calc R U P B 1
C36A C 0.8279(7) 0.9606(6) 0.1994(7) 0.1034(8) Uiso 0.361(3) 1 d DG U P B 1
H36A H 0.835210 1.013045 0.202652 0.124 Uiso 0.361(3) 1 calc R U P B 1
Cl3B Cl 0.8351(3) 0.7405(3) 0.2115(3) 0.1618(19) Uiso 0.639(3) 1 d D . P B 2
C31B C 0.8289(4) 0.8193(3) 0.1838(3) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
C32B C 0.8887(4) 0.8550(4) 0.1538(4) 0.1034(8) Uiso 0.639(3) 1 d DG U P B 2
H32B H 0.931609 0.834574 0.149456 0.124 Uiso 0.639(3) 1 calc R U P B 2
C33B C 0.8856(4) 0.9204(4) 0.1303(5) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H33B H 0.926451 0.944789 0.109898 0.124 Uiso 0.639(3) 1 calc R U P B 2
C34B C 0.8228(5) 0.9503(4) 0.1368(4) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H34B H 0.820691 0.994997 0.120704 0.124 Uiso 0.639(3) 1 calc R U P B 2
C35B C 0.7630(4) 0.9146(5) 0.1667(5) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H35B H 0.720089 0.934990 0.171068 0.124 Uiso 0.639(3) 1 calc R U P B 2
C36B C 0.7661(4) 0.8491(4) 0.1902(4) 0.1034(8) Uiso 0.639(3) 1 d DG U P B 2
H36B H 0.725245 0.824774 0.210626 0.124 Uiso 0.639(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0014 0.0010 '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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0059 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0102 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0537 0.0440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0677 0.0591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0838 0.0777 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1018 0.1002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3288 0.9511 '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
N3 Zn1 N4 88.88(11) . . ?
N3 Zn1 N1 179.30(10) . . ?
N4 Zn1 N1 91.27(11) . . ?
N3 Zn1 N2 93.37(10) . . ?
N4 Zn1 N2 177.74(10) . . ?
N1 Zn1 N2 86.48(11) . . ?
N3 Zn1 O1 92.02(11) . . ?
N4 Zn1 O1 91.81(11) . . ?
N1 Zn1 O1 88.66(11) . . ?
N2 Zn1 O1 88.36(11) . . ?
N3 Zn1 O4 86.86(11) . . ?
N4 Zn1 O4 88.01(11) . . ?
N1 Zn1 O4 92.46(11) . . ?
N2 Zn1 O4 91.87(11) . . ?
O1 Zn1 O4 178.87(8) . . ?
O2 S1 O3 116.3(2) . . ?
O2 S1 O1 113.89(18) . . ?
O3 S1 O1 114.09(18) . . ?
O2 S1 C117 104.7(2) . . ?
O3 S1 C117 103.70(18) . . ?
O1 S1 C117 101.87(17) . . ?
O6 S2 O5 116.12(17) . . ?
O6 S2 O4 113.60(15) . . ?
O5 S2 O4 114.53(15) . . ?
O6 S2 C118 104.11(18) . . ?
O5 S2 C118 104.47(16) . . ?
O4 S2 C118 101.76(16) . . ?
C1 P1 C13 98.43(15) . . ?
C1 P1 C7 97.45(14) . . ?
C13 P1 C7 100.27(16) . . ?
C30 P2 C42 100.99(18) . . ?
C30 P2 C36 98.18(17) . . ?
C42 P2 C36 96.71(18) . . ?
C59 P3 C71 98.91(14) . . ?
C59 P3 C65 99.10(16) . . ?
C71 P3 C65 98.46(14) . . ?
C88 P4 C94 99.44(16) . . ?
C88 P4 C100 98.11(15) . . ?
C94 P4 C100 98.98(16) . . ?
C35 Si1 C48 111.50(16) . . ?
C35 Si1 C47 105.22(17) . . ?
C48 Si1 C47 114.77(18) . . ?
C35 Si1 C41 102.03(16) . . ?
C48 Si1 C41 121.04(16) . . ?
C47 Si1 C41 100.34(17) . . ?
C19 Si2 C18 118.00(14) . . ?
C19 Si2 C12 119.20(15) . . ?
C18 Si2 C12 103.90(16) . . ?
C19 Si2 C6 109.75(15) . . ?
C18 Si2 C6 102.31(15) . . ?
C12 Si2 C6 101.20(15) . . ?
C77 Si3 C70 117.37(15) . . ?
C77 Si3 C64 113.61(14) . . ?
C70 Si3 C64 102.72(15) . . ?
C77 Si3 C76 117.06(15) . . ?
C70 Si3 C76 101.02(14) . . ?
C64 Si3 C76 102.89(14) . . ?
C106 Si4 C93 111.87(15) . . ?
C106 Si4 C99 113.29(15) . . ?
C93 Si4 C99 102.01(15) . . ?
C106 Si4 C105 121.76(16) . . ?
C93 Si4 C105 102.43(16) . . ?
C99 Si4 C105 103.18(15) . . ?
S1 O1 Zn1 154.28(15) . . ?
S2 O4 Zn1 153.81(15) . . ?
C28 N1 C27 117.2(3) . . ?
C28 N1 Zn1 119.4(2) . . ?
C27 N1 Zn1 123.2(2) . . ?
C57 N2 C56 117.0(3) . . ?
C57 N2 Zn1 122.0(2) . . ?
C56 N2 Zn1 121.1(2) . . ?
C86 N3 C85 117.3(3) . . ?
C86 N3 Zn1 121.0(2) . . ?
C85 N3 Zn1 121.5(2) . . ?
C114 N4 C115 116.7(3) . . ?
C114 N4 Zn1 123.6(2) . . ?
C115 N4 Zn1 119.7(2) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 P1 120.3(3) . . ?
C6 C1 P1 119.5(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 Si2 125.7(3) . . ?
C1 C6 Si2 115.2(2) . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 P1 117.9(3) . . ?
C12 C7 P1 122.3(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 Si2 129.2(3) . . ?
C7 C12 Si2 112.2(2) . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 P1 118.3(3) . . ?
C18 C13 P1 121.6(2) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 Si2 128.6(3) . . ?
C13 C18 Si2 112.9(2) . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 Si2 120.7(2) . . ?
C20 C19 Si2 121.2(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C25 120.3(3) . . ?
C21 C22 C25 121.2(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C29 116.5(3) . . ?
C26 C25 C22 122.9(3) . . ?
C29 C25 C22 120.6(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C27 C26 122.7(3) . . ?
N1 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N1 C28 C29 123.3(3) . . ?
N1 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C25 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
C31 C30 C35 119.9(3) . . ?
C31 C30 P2 118.7(3) . . ?
C35 C30 P2 121.2(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 118.9(3) . . ?
C34 C35 Si1 127.3(3) . . ?
C30 C35 Si1 113.7(3) . . ?
C37 C36 C41 120.4(4) . . ?
C37 C36 P2 117.7(3) . . ?
C41 C36 P2 121.8(3) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 117.9(3) . . ?
C40 C41 Si1 129.8(3) . . ?
C36 C41 Si1 112.2(3) . . ?
C43 C42 C47 118.9(4) . . ?
C43 C42 P2 119.4(4) . . ?
C47 C42 P2 121.4(3) . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 119.2(4) . . ?
C46 C47 Si1 127.2(3) . . ?
C42 C47 Si1 113.3(3) . . ?
C49 C48 C53 117.6(3) . . ?
C49 C48 Si1 118.5(2) . . ?
C53 C48 Si1 123.6(2) . . ?
C50 C49 C48 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 C54 119.9(3) . . ?
C50 C51 C54 121.5(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C48 120.9(3) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C55 C54 C58 116.5(3) . . ?
C55 C54 C51 122.5(3) . . ?
C58 C54 C51 121.0(3) . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
N2 C56 C55 123.2(3) . . ?
N2 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
N2 C57 C58 123.1(3) . . ?
N2 C57 H57 118.5 . . ?
C58 C57 H57 118.5 . . ?
C57 C58 C54 120.1(3) . . ?
C57 C58 H58 119.9 . . ?
C54 C58 H58 119.9 . . ?
C60 C59 C64 120.4(3) . . ?
C60 C59 P3 119.2(3) . . ?
C64 C59 P3 120.3(2) . . ?
C59 C60 C61 120.3(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 118.3(3) . . ?
C63 C64 Si3 127.3(3) . . ?
C59 C64 Si3 114.4(2) . . ?
C66 C65 C70 120.1(3) . . ?
C66 C65 P3 118.4(3) . . ?
C70 C65 P3 121.4(2) . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 119.9(3) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C65 118.7(3) . . ?
C69 C70 Si3 128.1(3) . . ?
C65 C70 Si3 113.2(2) . . ?
C72 C71 C76 120.2(3) . . ?
C72 C71 P3 118.0(2) . . ?
C76 C71 P3 121.8(2) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 118.5(3) . . ?
C75 C76 Si3 128.6(2) . . ?
C71 C76 Si3 112.9(2) . . ?
C82 C77 C78 117.1(3) . . ?
C82 C77 Si3 122.4(2) . . ?
C78 C77 Si3 120.4(2) . . ?
C79 C78 C77 121.6(3) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C78 C79 C80 120.9(3) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 118.1(3) . . ?
C79 C80 C83 120.0(3) . . ?
C81 C80 C83 121.8(3) . . ?
C82 C81 C80 120.6(3) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C77 121.7(3) . . ?
C81 C82 H82 119.2 . . ?
C77 C82 H82 119.2 . . ?
C84 C83 C87 116.6(3) . . ?
C84 C83 C80 121.0(3) . . ?
C87 C83 C80 122.4(3) . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
N3 C85 C84 122.7(3) . . ?
N3 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
N3 C86 C87 123.4(3) . . ?
N3 C86 H86 118.3 . . ?
C87 C86 H86 118.3 . . ?
C86 C87 C83 119.8(3) . . ?
C86 C87 H87 120.1 . . ?
C83 C87 H87 120.1 . . ?
C89 C88 C93 119.4(3) . . ?
C89 C88 P4 119.9(3) . . ?
C93 C88 P4 120.7(2) . . ?
C90 C89 C88 120.5(3) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C91 C90 C89 120.4(3) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 119.8(3) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
C93 C92 C91 120.9(3) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C88 119.0(3) . . ?
C92 C93 Si4 127.2(3) . . ?
C88 C93 Si4 113.8(2) . . ?
C95 C94 C99 120.2(3) . . ?
C95 C94 P4 118.7(3) . . ?
C99 C94 P4 121.1(3) . . ?
C96 C95 C94 119.7(3) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 H95 120.2 . . ?
C97 C96 C95 120.4(3) . . ?
C97 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C96 C97 C98 120.2(3) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C99 C98 C97 120.6(3) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C94 118.9(3) . . ?
C98 C99 Si4 127.5(2) . . ?
C94 C99 Si4 113.6(2) . . ?
C101 C100 C105 120.6(3) . . ?
C101 C100 P4 117.5(3) . . ?
C105 C100 P4 122.0(3) . . ?
C102 C101 C100 120.0(3) . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C103 C102 C101 120.2(3) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C100 118.3(3) . . ?
C104 C105 Si4 129.5(2) . . ?
C100 C105 Si4 112.1(3) . . ?
C111 C106 C107 117.2(3) . . ?
C111 C106 Si4 117.5(2) . . ?
C107 C106 Si4 125.3(2) . . ?
C108 C107 C106 121.5(3) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 120.4(3) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 H108 119.8 . . ?
C108 C109 C110 118.6(3) . . ?
C108 C109 C112 121.4(3) . . ?
C110 C109 C112 120.0(3) . . ?
C111 C110 C109 120.6(3) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C106 121.6(3) . . ?
C110 C111 H111 119.2 . . ?
C106 C111 H111 119.2 . . ?
C116 C112 C113 116.6(3) . . ?
C116 C112 C109 121.3(3) . . ?
C113 C112 C109 122.1(3) . . ?
C114 C113 C112 119.6(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
N4 C114 C113 123.5(3) . . ?
N4 C114 H114 118.3 . . ?
C113 C114 H114 118.3 . . ?
N4 C115 C116 123.0(3) . . ?
N4 C115 H115 118.5 . . ?
C116 C115 H115 118.5 . . ?
C115 C116 C112 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C112 C116 H116 119.7 . . ?
F1 C117 F3 109.1(3) . . ?
F1 C117 F2 107.5(3) . . ?
F3 C117 F2 107.8(3) . . ?
F1 C117 S1 110.8(3) . . ?
F3 C117 S1 110.8(3) . . ?
F2 C117 S1 110.7(3) . . ?
F4 C118 F5 108.4(3) . . ?
F4 C118 F6 107.4(3) . . ?
F5 C118 F6 106.2(3) . . ?
F4 C118 S2 111.6(3) . . ?
F5 C118 S2 111.5(2) . . ?
F6 C118 S2 111.4(3) . . ?
C120 C119 C124 121.5(4) . . ?
C120 C119 Cl1 119.6(3) . . ?
C124 C119 Cl1 118.9(3) . . ?
C119 C120 C121 118.6(4) . . ?
C119 C120 H120 120.7 . . ?
C121 C120 H120 120.7 . . ?
C122 C121 C120 120.6(4) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 120.3(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 C124 120.4(4) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C119 C124 C123 118.5(4) . . ?
C119 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A Cl2A 118.1(4) . . ?
C30A C25A Cl2A 121.9(4) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B Cl2B 115.6(7) . . ?
C30B C25B Cl2B 124.4(7) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A Cl3A 122.6(6) . . ?
C36A C31A Cl3A 117.4(6) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B Cl3B 118.4(5) . . ?
C36B C31B Cl3B 121.6(5) . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
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 N3 2.123(3) . ?
Zn1 N4 2.136(3) . ?
Zn1 N1 2.145(3) . ?
Zn1 N2 2.157(3) . ?
Zn1 O1 2.187(3) . ?
Zn1 O4 2.190(2) . ?
Cl1 C119 1.735(4) . ?
S1 O2 1.424(3) . ?
S1 O3 1.435(3) . ?
S1 O1 1.445(3) . ?
S1 C117 1.826(4) . ?
S2 O6 1.433(3) . ?
S2 O5 1.435(3) . ?
S2 O4 1.451(2) . ?
S2 C118 1.821(4) . ?
P1 C1 1.849(4) . ?
P1 C13 1.854(4) . ?
P1 C7 1.856(4) . ?
P2 C30 1.843(4) . ?
P2 C42 1.843(5) . ?
P2 C36 1.859(4) . ?
P3 C59 1.846(4) . ?
P3 C71 1.849(3) . ?
P3 C65 1.852(4) . ?
P4 C88 1.841(4) . ?
P4 C94 1.852(4) . ?
P4 C100 1.858(4) . ?
Si1 C35 1.859(4) . ?
Si1 C48 1.861(3) . ?
Si1 C47 1.870(4) . ?
Si1 C41 1.877(4) . ?
Si2 C19 1.859(4) . ?
Si2 C18 1.860(3) . ?
Si2 C12 1.867(4) . ?
Si2 C6 1.876(3) . ?
Si3 C77 1.862(3) . ?
Si3 C70 1.868(3) . ?
Si3 C64 1.871(3) . ?
Si3 C76 1.878(3) . ?
Si4 C106 1.861(3) . ?
Si4 C93 1.865(3) . ?
Si4 C99 1.872(3) . ?
Si4 C105 1.878(3) . ?
F1 C117 1.318(5) . ?
F2 C117 1.338(5) . ?
F3 C117 1.320(5) . ?
F4 C118 1.328(4) . ?
F5 C118 1.330(4) . ?
F6 C118 1.337(5) . ?
N1 C28 1.342(4) . ?
N1 C27 1.346(4) . ?
N2 C57 1.340(4) . ?
N2 C56 1.345(4) . ?
N3 C86 1.342(4) . ?
N3 C85 1.345(4) . ?
N4 C114 1.342(4) . ?
N4 C115 1.354(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.403(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C18 1.414(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C19 C24 1.392(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C25 1.476(4) . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C29 1.400(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.395(6) . ?
C30 C35 1.411(5) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C36 C37 1.380(5) . ?
C36 C41 1.422(5) . ?
C37 C38 1.377(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C42 C43 1.410(6) . ?
C42 C47 1.411(5) . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.400(5) . ?
C48 C53 1.406(5) . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.403(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(5) . ?
C51 C54 1.481(4) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.391(5) . ?
C54 C58 1.396(4) . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.384(5) . ?
C59 C64 1.413(5) . ?
C60 C61 1.388(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(5) . ?
C63 H63 0.9500 . ?
C65 C66 1.393(5) . ?
C65 C70 1.415(5) . ?
C66 C67 1.388(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.400(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(5) . ?
C69 H69 0.9500 . ?
C71 C72 1.396(4) . ?
C71 C76 1.412(5) . ?
C72 C73 1.395(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.397(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.398(4) . ?
C75 H75 0.9500 . ?
C77 C82 1.397(5) . ?
C77 C78 1.400(5) . ?
C78 C79 1.384(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(4) . ?
C80 C83 1.481(4) . ?
C81 C82 1.386(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.394(4) . ?
C83 C87 1.398(4) . ?
C84 C85 1.381(5) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.376(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.399(5) . ?
C88 C93 1.418(5) . ?
C89 C90 1.389(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.381(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.400(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(5) . ?
C92 H92 0.9500 . ?
C94 C95 1.396(5) . ?
C94 C99 1.406(5) . ?
C95 C96 1.394(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.373(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.394(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.393(5) . ?
C98 H98 0.9500 . ?
C100 C101 1.390(5) . ?
C100 C105 1.419(4) . ?
C101 C102 1.385(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.384(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(5) . ?
C104 H104 0.9500 . ?
C106 C111 1.392(5) . ?
C106 C107 1.402(5) . ?
C107 C108 1.386(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.392(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.392(5) . ?
C109 C112 1.483(4) . ?
C110 C111 1.386(5) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C116 1.392(5) . ?
C112 C113 1.397(4) . ?
C113 C114 1.381(4) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.368(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C119 C120 1.369(6) . ?
C119 C124 1.390(6) . ?
C120 C121 1.397(6) . ?
C120 H120 0.9500 . ?
C121 C122 1.368(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.370(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(6) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
Cl2A C25A 1.683(5) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
Cl2B C25B 1.690(11) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
Cl3A C31A 1.610(10) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Cl3B C31B 1.678(8) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
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 0.000 0.000 0.000 291 72 '1.5x n-pentane'
2 0.150 0.608 0.354 9 0 ' '
3 0.276 0.308 0.555 12 0 ' '
4 0.723 0.692 0.445 13 0 ' '
5 0.849 0.392 0.646 9 0 ' '
