 
data_shelx
 
_audit_creation_method            'SHELXL-2016/6'
_shelx_SHELXL_version_number      '2016/6'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 '(Zn2 C96 H78 N18 O6), 4(C F3 S O3), 4(C H4 O)'
_chemical_formula_sum
 'C110 H106 F12 N18 O22 S4 Zn2' 
_chemical_formula_weight          2519.10

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0032   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   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zn'  'Zn'   0.3032   1.3627
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1203   0.1179
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0058
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0168   0.0099
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    17.046(3)
_cell_length_b                    16.504(3)
_cell_length_c                    21.373(4)
_cell_angle_alpha                 90
_cell_angle_beta                  91.51(3)
_cell_angle_gamma                 90
_cell_volume                      6011(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     17241
_cell_measurement_theta_min       1.4556
_cell_measurement_theta_max       24.4870
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.392          
_exptl_crystal_F_000              2600
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.080
_exptl_crystal_size_min           0.070
_exptl_absorpt_coefficient_mu     0.514
_shelx_estimated_absorpt_T_min    0.950
_shelx_estimated_absorpt_T_max    0.965
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.9860
_exptl_absorpt_correction_T_max   1.0
_exptl_absorpt_process_details    
;
CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.6889
_diffrn_detector                  'Photon counting pixel array'
_diffrn_radiation_type            Synchrotron
_diffrn_measurement_device        'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type   'Fluid Film Devices'
_diffrn_measurement_method        'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_source          'Diamond Light Source Beamline I19-1'
_diffrn_radiation_monochromator   'Silicon 111'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             29765
_diffrn_reflns_av_unetI/netI      0.0553
_diffrn_reflns_av_R_equivalents   0.0760
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          1.462
_diffrn_reflns_theta_max          20.147
_diffrn_reflns_theta_full         20.147
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              6287
_reflns_number_gt                 5485
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection        'GDA 8.44; generic data acquisition software'
_computing_cell_refinement        'XIA2 0.4.0.331-g9691117'
_computing_data_reduction         'XIA2 0.4.0.331-g9691117'
_publ_section_references          
;
Evans, P. R. and Murshudov, G. N. (2013) Acta Cryst. D69, 1204-1214.
Winter, G. (2010) Journal of Applied Crystallography 43, 186-190.
;
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6287
_refine_ls_number_parameters      881
_refine_ls_number_restraints      407
_refine_ls_R_factor_all           0.0902
_refine_ls_R_factor_gt            0.0860
_refine_ls_wR_factor_ref          0.2560
_refine_ls_wR_factor_gt           0.2493
_refine_ls_goodness_of_fit_ref    1.021
_refine_ls_restrained_S_all       1.177
_refine_ls_shift/su_max           0.003
_refine_ls_shift/su_mean          0.000
 
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
Zn01 Zn 0.94987(4) 0.38918(4) 0.67812(3) 0.0728(4) Uani 1 1 d . . . . .
C100 C 1.0978(4) 0.2783(4) 0.6860(3) 0.0890(19) Uani 1 1 d . . . . .
H100 H 1.094188 0.284196 0.730079 0.107 Uiso 1 1 calc R U . . .
C101 C 1.1584(5) 0.2321(5) 0.6626(4) 0.110(3) Uani 1 1 d . . . . .
H101 H 1.196111 0.206867 0.689650 0.132 Uiso 1 1 calc R U . . .
C102 C 1.1618(5) 0.2242(6) 0.5983(4) 0.122(3) Uani 1 1 d . . . . .
H102 H 1.202755 0.193473 0.580554 0.146 Uiso 1 1 calc R U . . .
C103 C 1.1072(5) 0.2601(5) 0.5605(3) 0.105(2) Uani 1 1 d . . . . .
H103 H 1.108775 0.253533 0.516375 0.126 Uiso 1 1 calc R U . . .
C104 C 1.0494(4) 0.3061(4) 0.5867(3) 0.0802(17) Uani 1 1 d . . . . .
C105 C 0.9872(4) 0.3457(4) 0.5490(3) 0.0797(17) Uani 1 1 d . . . . .
H105 H 0.986306 0.340497 0.504767 0.096 Uiso 1 1 calc R U . . .
C106 C 0.8731(4) 0.4225(4) 0.5378(3) 0.0724(16) Uani 1 1 d . . . . .
C107 C 0.8189(4) 0.3741(4) 0.5054(3) 0.0798(17) Uani 1 1 d . . . . .
H107 H 0.824460 0.316861 0.505628 0.096 Uiso 1 1 calc R U . . .
C108 C 0.7565(4) 0.4104(4) 0.4728(3) 0.0790(17) Uani 1 1 d . . . . .
H108 H 0.719168 0.377312 0.451061 0.095 Uiso 1 1 calc R U . . .
C109 C 0.7478(4) 0.4944(4) 0.4714(2) 0.0734(16) Uani 1 1 d . . . . .
C110 C 0.8031(4) 0.5414(4) 0.5026(3) 0.0772(17) Uani 1 1 d . . . . .
H110 H 0.798664 0.598736 0.501194 0.093 Uiso 1 1 calc R U . . .
C111 C 0.8657(4) 0.5058(4) 0.5366(3) 0.0777(17) Uani 1 1 d . . . . .
H111 H 0.902749 0.538831 0.558606 0.093 Uiso 1 1 calc R U . . .
C112 C 0.6778(4) 0.5319(4) 0.4361(3) 0.0755(16) Uani 1 1 d . . . . .
H112 H 0.644432 0.487100 0.418519 0.091 Uiso 1 1 calc R U . . .
C113 C 0.7021(4) 0.5865(5) 0.3819(3) 0.095(2) Uani 1 1 d . . . . .
H11A H 0.733141 0.555011 0.352561 0.143 Uiso 1 1 calc R U . . .
H11B H 0.655152 0.607687 0.360170 0.143 Uiso 1 1 calc R U . . .
H11C H 0.733737 0.631699 0.398392 0.143 Uiso 1 1 calc R U . . .
C114 C 0.5548(4) 0.5952(3) 0.4695(3) 0.0689(15) Uani 1 1 d . . . . .
C115 C 0.5126(3) 0.6329(3) 0.5216(2) 0.0657(15) Uani 1 1 d . . . . .
C116 C 0.4561(3) 0.6928(3) 0.5099(3) 0.0693(15) Uani 1 1 d . . . . .
H116 H 0.447205 0.712545 0.468575 0.083 Uiso 1 1 calc R U . . .
C120 C -0.0079(4) 0.5788(4) 0.1825(3) 0.0826(18) Uani 1 1 d . . . . .
H120 H -0.043438 0.540433 0.198938 0.099 Uiso 1 1 calc R U . . .
C121 C -0.0007(5) 0.5850(5) 0.1178(3) 0.093(2) Uani 1 1 d . . . . .
H121 H -0.029400 0.549484 0.090680 0.112 Uiso 1 1 calc R U . . .
C122 C 0.0471(5) 0.6415(5) 0.0937(3) 0.093(2) Uani 1 1 d . . . . .
H122 H 0.051686 0.646478 0.049718 0.111 Uiso 1 1 calc R U . . .
C123 C 0.0897(4) 0.6925(4) 0.1340(3) 0.0841(18) Uani 1 1 d . . . . .
H123 H 0.123241 0.733262 0.118267 0.101 Uiso 1 1 calc R U . . .
C124 C 0.0815(4) 0.6816(4) 0.1973(3) 0.0734(16) Uani 1 1 d . . . . .
C125 C 0.1267(4) 0.7312(4) 0.2428(3) 0.0747(16) Uani 1 1 d . . . . .
H125 H 0.157964 0.774935 0.228750 0.090 Uiso 1 1 calc R U . . .
C126 C 0.1690(4) 0.7651(3) 0.3433(2) 0.0691(15) Uani 1 1 d . . . . .
C127 C 0.1321(4) 0.8057(4) 0.3912(3) 0.0741(16) Uani 1 1 d . . . . .
H127 H 0.076714 0.802486 0.394703 0.089 Uiso 1 1 calc R U . . .
C128 C 0.1763(4) 0.8510(4) 0.4340(3) 0.0753(16) Uani 1 1 d . . . . .
H128 H 0.150673 0.879837 0.466021 0.090 Uiso 1 1 calc R U . . .
C129 C 0.2560(4) 0.8546(4) 0.4307(3) 0.0770(17) Uani 1 1 d . . . . .
C130 C 0.2927(4) 0.8158(4) 0.3816(3) 0.0799(17) Uani 1 1 d . . . . .
H130 H 0.347958 0.819961 0.378014 0.096 Uiso 1 1 calc R U . . .
C131 C 0.2498(4) 0.7715(4) 0.3381(3) 0.0743(16) Uani 1 1 d . . . . .
H131 H 0.275342 0.745522 0.304635 0.089 Uiso 1 1 calc R U . . .
C132 C 0.3056(4) 0.8994(4) 0.4803(3) 0.0853(19) Uani 1 1 d . . . . .
H132 H 0.271323 0.915562 0.515384 0.102 Uiso 1 1 calc R U . . .
C133 C 0.3455(5) 0.9758(4) 0.4541(4) 0.107(2) Uani 1 1 d . . . . .
H13A H 0.305332 1.013201 0.437756 0.160 Uiso 1 1 calc R U . . .
H13B H 0.376265 1.002371 0.487606 0.160 Uiso 1 1 calc R U . . .
H13C H 0.380285 0.960211 0.420339 0.160 Uiso 1 1 calc R U . . .
C134 C 0.3491(5) 0.7865(4) 0.5468(3) 0.0752(17) Uani 1 1 d . . . . .
C135 C 0.4132(4) 0.7234(3) 0.5587(3) 0.0693(15) Uani 1 1 d . . . . .
C136 C 0.4235(4) 0.6931(3) 0.6196(3) 0.0708(15) Uani 1 1 d . . . . .
H136 H 0.393385 0.713928 0.652753 0.085 Uiso 1 1 calc R U . . .
C140 C 1.0985(5) 0.5057(5) 0.6632(3) 0.093(2) Uani 1 1 d . . . . .
H140 H 1.127211 0.458417 0.653036 0.111 Uiso 1 1 calc R U . . .
C141 C 1.1366(5) 0.5789(5) 0.6652(4) 0.101(2) Uani 1 1 d . . . . .
H141 H 1.190467 0.582379 0.655074 0.121 Uiso 1 1 calc R U . . .
C142 C 1.0961(6) 0.6469(5) 0.6818(4) 0.111(2) Uani 1 1 d . . . . .
H142 H 1.122365 0.697491 0.685874 0.133 Uiso 1 1 calc R U . . .
C143 C 1.0167(5) 0.6414(5) 0.6927(3) 0.095(2) Uani 1 1 d . . . . .
H143 H 0.986952 0.688422 0.701659 0.114 Uiso 1 1 calc R U . . .
C144 C 0.9819(4) 0.5664(4) 0.6901(3) 0.0797(17) Uani 1 1 d . . . . .
C145 C 0.8983(4) 0.5548(4) 0.7025(3) 0.0800(17) Uani 1 1 d . . . . .
H145 H 0.867949 0.599753 0.715599 0.096 Uiso 1 1 calc R U . . .
C146 C 0.7845(3) 0.4794(3) 0.7113(3) 0.0657(15) Uani 1 1 d . . . . .
C147 C 0.7340(4) 0.4374(4) 0.6717(3) 0.0728(16) Uani 1 1 d . . . . .
H147 H 0.753870 0.411117 0.635892 0.087 Uiso 1 1 calc R U . . .
C148 C 0.6551(4) 0.4332(4) 0.6836(3) 0.0739(16) Uani 1 1 d . . . . .
H148 H 0.621058 0.404329 0.655674 0.089 Uiso 1 1 calc R U . . .
C149 C 0.6244(4) 0.4712(3) 0.7364(3) 0.0701(15) Uani 1 1 d . . . . .
C150 C 0.6769(4) 0.5114(4) 0.7765(3) 0.0744(17) Uani 1 1 d . . . . .
H150 H 0.657783 0.536514 0.813124 0.089 Uiso 1 1 calc R U . . .
C151 C 0.7559(4) 0.5158(4) 0.7645(3) 0.0712(15) Uani 1 1 d . . . . .
H151 H 0.790560 0.543635 0.792613 0.085 Uiso 1 1 calc R U . . .
C152 C 0.5370(4) 0.4710(4) 0.7473(3) 0.0747(16) Uani 1 1 d . . . . .
H152 H 0.527394 0.499310 0.787706 0.090 Uiso 1 1 calc R U . . .
C153 C 0.5015(5) 0.3859(4) 0.7504(3) 0.095(2) Uani 1 1 d . . . . .
H15A H 0.527629 0.355285 0.784281 0.143 Uiso 1 1 calc R U . . .
H15B H 0.445339 0.390060 0.758445 0.143 Uiso 1 1 calc R U . . .
H15C H 0.508903 0.357989 0.710543 0.143 Uiso 1 1 calc R U . . .
C154 C 0.4924(4) 0.5965(4) 0.6956(3) 0.0718(16) Uani 1 1 d . . . . .
C155 C 0.4782(4) 0.6324(4) 0.6309(3) 0.0687(15) Uani 1 1 d . . . . .
C156 C 0.5229(4) 0.6037(3) 0.5820(3) 0.0694(16) Uani 1 1 d . . . . .
H156 H 0.561379 0.563231 0.590290 0.083 Uiso 1 1 calc R U . . .
N100 N 1.0448(3) 0.3145(3) 0.6492(2) 0.0784(14) Uani 1 1 d . . . . .
N101 N 0.9349(3) 0.3866(3) 0.5753(2) 0.0710(13) Uani 1 1 d . . . . .
N102 N 0.6311(3) 0.5781(3) 0.4808(2) 0.0749(14) Uani 1 1 d D . . . .
N120 N 0.0341(3) 0.6256(3) 0.2217(2) 0.0731(14) Uani 1 1 d . . . . .
N121 N 0.1239(3) 0.7153(3) 0.3013(2) 0.0697(12) Uani 1 1 d . . . . .
N122 N 0.3670(4) 0.8441(3) 0.5045(2) 0.0782(14) Uani 1 1 d D . . . .
N140 N 1.0210(3) 0.4987(3) 0.6754(2) 0.0775(14) Uani 1 1 d . . . . .
N141 N 0.8654(3) 0.4856(3) 0.6959(2) 0.0696(13) Uani 1 1 d . . . . .
N142 N 0.4978(3) 0.5166(3) 0.6966(2) 0.0706(13) Uani 1 1 d D . . . .
O100 O 0.5202(2) 0.5780(2) 0.41971(18) 0.0758(11) Uani 1 1 d . . . . .
O120 O 0.2873(3) 0.7834(3) 0.5736(2) 0.0851(12) Uani 1 1 d . . . . .
O140 O 0.4992(3) 0.6412(3) 0.74165(19) 0.0837(12) Uani 1 1 d . . . . .
S1 S 0.30299(14) 0.77718(12) 0.11290(9) 0.1023(7) Uani 1 1 d D U . . .
O1 O 0.3760(3) 0.8079(3) 0.0896(2) 0.0993(14) Uani 1 1 d D U . . .
O2 O 0.2346(4) 0.7970(4) 0.0748(4) 0.140(2) Uani 1 1 d D U . . .
O3 O 0.2969(5) 0.7817(4) 0.1784(3) 0.159(3) Uani 1 1 d D U . . .
C1 C 0.3114(5) 0.6644(5) 0.0992(3) 0.106(2) Uani 1 1 d D U . . .
F1 F 0.3775(3) 0.6360(3) 0.1192(3) 0.1394(18) Uani 1 1 d D U . . .
F2 F 0.3054(4) 0.6499(3) 0.0395(2) 0.1427(18) Uani 1 1 d D U . . .
F3 F 0.2524(3) 0.6279(3) 0.1280(2) 0.1098(13) Uani 1 1 d D U . . .
S2 S 0.5284(4) 0.8503(3) 0.38153(15) 0.1325(15) Uani 0.708(7) 1 d D U P A 1
O4 O 0.4994(7) 0.8906(5) 0.3310(4) 0.111(3) Uani 0.708(7) 1 d D U P A 1
O5 O 0.4968(6) 0.7620(5) 0.3690(4) 0.112(3) Uani 0.708(7) 1 d D U P A 1
O6 O 0.5125(8) 0.8833(7) 0.4442(6) 0.082(3) Uani 0.708(7) 1 d D U P A 1
C2 C 0.6301(10) 0.8213(10) 0.3835(7) 0.165(5) Uani 0.708(7) 1 d D U P A 1
F4 F 0.6576(7) 0.8985(7) 0.3966(6) 0.184(4) Uani 0.708(7) 1 d D U P A 1
F5 F 0.6357(6) 0.7704(6) 0.4331(5) 0.154(3) Uani 0.708(7) 1 d D U P A 1
F6 F 0.6407(5) 0.7898(5) 0.3261(4) 0.147(3) Uani 0.708(7) 1 d D U P A 1
S2A S 0.5825(4) 0.8316(4) 0.3867(3) 0.076(2) Uani 0.292(7) 1 d D U P A 2
C2A C 0.5784(15) 0.9218(14) 0.3345(10) 0.135(6) Uani 0.292(7) 1 d D U P A 2
F4A F 0.613(2) 0.932(3) 0.2795(13) 0.340(18) Uani 0.292(7) 1 d D U P A 2
F5A F 0.6301(12) 0.9520(12) 0.3771(9) 0.130(6) Uani 0.292(7) 1 d D U P A 2
F6A F 0.5028(16) 0.928(2) 0.3230(16) 0.210(11) Uani 0.292(7) 1 d D U P A 2
O4A O 0.5576(17) 0.7495(12) 0.3664(11) 0.156(7) Uani 0.292(7) 1 d D U P A 2
O5A O 0.6525(14) 0.8206(19) 0.4260(10) 0.153(8) Uani 0.292(7) 1 d D U P A 2
O6A O 0.523(2) 0.8598(18) 0.4371(14) 0.093(8) Uani 0.292(7) 1 d D U P A 2
O20B O 1.1964(9) 0.0408(13) 0.7214(12) 0.144(12) Uani 0.185(3) 1 d DG U P B 1
H20K H 1.201791 0.083832 0.742095 0.217 Uiso 0.185(3) 1 d G U P B 1
C20B C 1.1210(10) 0.0414(12) 0.6887(12) 0.166(18) Uani 0.185(3) 1 d DG U P B 1
H20D H 1.095188 -0.011127 0.694222 0.249 Uiso 0.185(3) 1 d G U P B 1
H20E H 1.128541 0.051167 0.644078 0.249 Uiso 0.185(3) 1 d G U P B 1
H20F H 1.088199 0.084369 0.705794 0.249 Uiso 0.185(3) 1 d G U P B 1
O30 O 0.0203(5) 0.9201(7) 0.5129(3) 0.108(8) Uani 0.188(3) 1 d DG U P C 2
H30 H -0.028368 0.915974 0.517300 0.162 Uiso 0.188(3) 1 d G U P C 2
C30 C 0.0597(4) 0.9181(6) 0.5738(3) 0.095(9) Uani 0.188(3) 1 d DG U P C 2
H30A H 0.106580 0.952451 0.573118 0.142 Uiso 0.188(3) 1 d G U P C 2
H30B H 0.075055 0.862319 0.583873 0.142 Uiso 0.188(3) 1 d G U P C 2
H30C H 0.024121 0.938291 0.605508 0.142 Uiso 0.188(3) 1 d G U P C 2
O30A O 0.0738(4) 0.8160(5) 0.5839(3) 0.162(7) Uani 0.406(3) 1 d DG U P D 3
H30K H 0.120855 0.817487 0.573307 0.244 Uiso 0.406(3) 1 d G U P D 3
C30A C 0.0267(5) 0.8119(7) 0.5324(4) 0.144(8) Uani 0.406(3) 1 d DG U P D 3
H30D H 0.013440 0.866866 0.518254 0.216 Uiso 0.406(3) 1 d G U P D 3
H30E H -0.021492 0.782760 0.542270 0.216 Uiso 0.406(3) 1 d G U P D 3
H30F H 0.053879 0.783237 0.499191 0.216 Uiso 0.406(3) 1 d G U P D 3
O10 O 0.5065(9) 0.5078(13) 0.9892(5) 0.173(11) Uani 0.221(3) 1 d DG U P E 4
H10 H 0.524509 0.460885 0.994856 0.259 Uiso 0.221(3) 1 d G U P E 4
C10 C 0.4808(7) 0.5166(11) 0.9250(5) 0.152(14) Uani 0.221(3) 1 d DG U P E 4
H10A H 0.479640 0.574220 0.913971 0.227 Uiso 0.221(3) 1 d G U P E 4
H10B H 0.428136 0.493575 0.919394 0.227 Uiso 0.221(3) 1 d G U P E 4
H10C H 0.517227 0.488061 0.897970 0.227 Uiso 0.221(3) 1 d G U P E 4
O50 O 0.2590(3) 0.7640(4) 0.6958(2) 0.149(2) Uani 1 1 d G U . . .
H50 H 0.269285 0.762571 0.657597 0.223 Uiso 1 1 d G U . . .
C50 C 0.2399(3) 0.8443(5) 0.7129(3) 0.193(6) Uani 1 1 d G U . . .
H50A H 0.201306 0.843190 0.746067 0.289 Uiso 1 1 d G U . . .
H50B H 0.217804 0.872994 0.676386 0.289 Uiso 1 1 d G U . . .
H50C H 0.287405 0.872252 0.728120 0.289 Uiso 1 1 d G U . . .
H10N H 0.660(4) 0.596(4) 0.515(3) 0.10(2) Uiso 1 1 d D . . . .
H12N H 0.419(4) 0.836(4) 0.480(3) 0.10(2) Uiso 1 1 d D . . . .
H14N H 0.491(3) 0.491(3) 0.663(3) 0.058(16) Uiso 1 1 d D . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
Zn01 N100 2.139(5) . ?
Zn01 N120 2.166(5) 3_666 ?
Zn01 N140 2.178(6) . ?
Zn01 N121 2.186(5) 3_666 ?
Zn01 N141 2.187(5) . ?
Zn01 N101 2.205(5) . ?
C100 N100 1.324(8) . ?
C100 C101 1.389(10) . ?
C100 H100 0.9500 . ?
C101 C102 1.383(11) . ?
C101 H101 0.9500 . ?
C102 C103 1.352(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.376(10) . ?
C103 H103 0.9500 . ?
C104 N100 1.347(8) . ?
C104 C105 1.468(9) . ?
C105 N101 1.262(8) . ?
C105 H105 0.9500 . ?
C106 C111 1.380(9) . ?
C106 C107 1.391(9) . ?
C106 N101 1.435(8) . ?
C107 C108 1.392(9) . ?
C107 H107 0.9500 . ?
C108 C109 1.395(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.379(9) . ?
C109 C112 1.527(8) . ?
C110 C111 1.403(9) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 N102 1.473(8) . ?
C112 C113 1.532(9) . ?
C112 H112 1.0000 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 O100 1.237(7) . ?
C114 N102 1.345(8) . ?
C114 C115 1.479(9) . ?
C115 C156 1.385(8) . ?
C115 C116 1.398(8) . ?
C116 C135 1.385(8) . ?
C116 H116 0.9500 . ?
C120 N120 1.334(8) . ?
C120 C121 1.395(10) . ?
C120 H120 0.9500 . ?
C121 C122 1.349(11) . ?
C121 H121 0.9500 . ?
C122 C123 1.394(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.375(9) . ?
C123 H123 0.9500 . ?
C124 N120 1.342(8) . ?
C124 C125 1.474(9) . ?
C125 N121 1.280(8) . ?
C125 H125 0.9500 . ?
C126 C131 1.387(9) . ?
C126 C127 1.389(8) . ?
C126 N121 1.426(8) . ?
C127 C128 1.387(9) . ?
C127 H127 0.9500 . ?
C128 C129 1.363(9) . ?
C128 H128 0.9500 . ?
C129 C130 1.392(9) . ?
C129 C132 1.529(9) . ?
C130 C131 1.377(9) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 N122 1.473(8) . ?
C132 C133 1.544(11) . ?
C132 H132 1.0000 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 O120 1.211(8) . ?
C134 N122 1.353(9) . ?
C134 C135 1.526(9) . ?
C135 C136 1.402(8) . ?
C136 C155 1.385(8) . ?
C136 H136 0.9500 . ?
C140 N140 1.358(9) . ?
C140 C141 1.372(11) . ?
C140 H140 0.9500 . ?
C141 C142 1.370(12) . ?
C141 H141 0.9500 . ?
C142 C143 1.381(11) . ?
C142 H142 0.9500 . ?
C143 C144 1.373(10) . ?
C143 H143 0.9500 . ?
C144 N140 1.344(8) . ?
C144 C145 1.470(10) . ?
C145 N141 1.278(8) . ?
C145 H145 0.9500 . ?
C146 C147 1.377(8) . ?
C146 C151 1.386(8) . ?
C146 N141 1.430(8) . ?
C147 C148 1.377(9) . ?
C147 H147 0.9500 . ?
C148 C149 1.404(8) . ?
C148 H148 0.9500 . ?
C149 C150 1.391(9) . ?
C149 C152 1.513(9) . ?
C150 C151 1.380(9) . ?
C150 H150 0.9500 . ?
C151 H151 0.9500 . ?
C152 N142 1.466(7) . ?
C152 C153 1.531(9) . ?
C152 H152 1.0000 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C154 O140 1.233(7) . ?
C154 N142 1.322(8) . ?
C154 C155 1.518(9) . ?
C155 C156 1.393(9) . ?
C156 H156 0.9500 . ?
N102 H10N 0.92(7) . ?
N122 H12N 1.04(6) . ?
N142 H14N 0.85(5) . ?
S1 O3 1.409(6) . ?
S1 O2 1.443(6) . ?
S1 O1 1.444(5) . ?
S1 C1 1.890(8) . ?
C1 F1 1.284(8) . ?
C1 F2 1.301(8) . ?
C1 F3 1.336(8) . ?
S2 O4 1.350(8) . ?
S2 O6 1.478(12) . ?
S2 O5 1.574(8) . ?
S2 C2 1.798(18) . ?
C2 F6 1.349(15) . ?
C2 F5 1.353(15) . ?
C2 F4 1.383(15) . ?
S2A O5A 1.45(2) . ?
S2A O4A 1.48(2) . ?
S2A O6A 1.57(2) . ?
S2A C2A 1.861(19) . ?
S2A F5A 2.16(2) . ?
C2A F6A 1.310(18) . ?
C2A F4A 1.338(18) . ?
C2A F5A 1.346(18) . ?
O20B C20B 1.4457 . ?
O20B H20K 0.8400 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
O30 C30 1.4488 . ?
O30 H30 0.8400 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9801 . ?
O30A C30A 1.3472 . ?
O30A H30K 0.8400 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O10 C10 1.4347 . ?
O10 H10 0.8400 . ?
O10 H10 0.82(3) 3_667 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9801 . ?
C10 H10C 0.9800 . ?
O50 C50 1.4143 . ?
O50 H50 0.8400 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
 
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
N100 Zn01 N120 98.28(18) . 3_666 ?
N100 Zn01 N140 92.6(2) . . ?
N120 Zn01 N140 93.7(2) 3_666 . ?
N100 Zn01 N121 92.70(19) . 3_666 ?
N120 Zn01 N121 76.74(19) 3_666 3_666 ?
N140 Zn01 N121 169.65(17) . 3_666 ?
N100 Zn01 N141 167.7(2) . . ?
N120 Zn01 N141 88.62(17) 3_666 . ?
N140 Zn01 N141 76.7(2) . . ?
N121 Zn01 N141 98.9(2) 3_666 . ?
N100 Zn01 N101 76.70(19) . . ?
N120 Zn01 N101 172.41(19) 3_666 . ?
N140 Zn01 N101 92.25(18) . . ?
N121 Zn01 N101 97.64(18) 3_666 . ?
N141 Zn01 N101 97.36(18) . . ?
N100 C100 C101 122.4(6) . . ?
N100 C100 H100 118.8 . . ?
C101 C100 H100 118.8 . . ?
C102 C101 C100 117.5(7) . . ?
C102 C101 H101 121.3 . . ?
C100 C101 H101 121.3 . . ?
C103 C102 C101 120.4(7) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 119.2(7) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
N100 C104 C103 121.4(6) . . ?
N100 C104 C105 116.0(6) . . ?
C103 C104 C105 122.5(6) . . ?
N101 C105 C104 120.1(5) . . ?
N101 C105 H105 119.9 . . ?
C104 C105 H105 119.9 . . ?
C111 C106 C107 120.2(6) . . ?
C111 C106 N101 119.2(6) . . ?
C107 C106 N101 120.6(5) . . ?
C106 C107 C108 119.4(6) . . ?
C106 C107 H107 120.3 . . ?
C108 C107 H107 120.3 . . ?
C107 C108 C109 121.1(6) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C110 C109 C108 118.6(6) . . ?
C110 C109 C112 121.8(6) . . ?
C108 C109 C112 119.7(6) . . ?
C109 C110 C111 121.0(6) . . ?
C109 C110 H110 119.5 . . ?
C111 C110 H110 119.5 . . ?
C106 C111 C110 119.6(6) . . ?
C106 C111 H111 120.2 . . ?
C110 C111 H111 120.2 . . ?
N102 C112 C109 108.5(5) . . ?
N102 C112 C113 110.4(5) . . ?
C109 C112 C113 112.8(5) . . ?
N102 C112 H112 108.3 . . ?
C109 C112 H112 108.3 . . ?
C113 C112 H112 108.3 . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
O100 C114 N102 122.9(5) . . ?
O100 C114 C115 120.9(6) . . ?
N102 C114 C115 116.1(5) . . ?
C156 C115 C116 118.8(5) . . ?
C156 C115 C114 120.2(5) . . ?
C116 C115 C114 120.7(5) . . ?
C135 C116 C115 119.9(5) . . ?
C135 C116 H116 120.0 . . ?
C115 C116 H116 120.0 . . ?
N120 C120 C121 121.3(7) . . ?
N120 C120 H120 119.3 . . ?
C121 C120 H120 119.3 . . ?
C122 C121 C120 119.9(7) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C121 C122 C123 119.5(6) . . ?
C121 C122 H122 120.2 . . ?
C123 C122 H122 120.2 . . ?
C124 C123 C122 117.6(7) . . ?
C124 C123 H123 121.2 . . ?
C122 C123 H123 121.2 . . ?
N120 C124 C123 123.4(6) . . ?
N120 C124 C125 115.8(5) . . ?
C123 C124 C125 120.8(7) . . ?
N121 C125 C124 119.9(6) . . ?
N121 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C131 C126 C127 119.5(6) . . ?
C131 C126 N121 120.9(5) . . ?
C127 C126 N121 119.6(6) . . ?
C128 C127 C126 119.8(6) . . ?
C128 C127 H127 120.1 . . ?
C126 C127 H127 120.1 . . ?
C129 C128 C127 120.9(6) . . ?
C129 C128 H128 119.5 . . ?
C127 C128 H128 119.5 . . ?
C128 C129 C130 119.2(6) . . ?
C128 C129 C132 121.3(6) . . ?
C130 C129 C132 119.6(7) . . ?
C131 C130 C129 120.8(6) . . ?
C131 C130 H130 119.6 . . ?
C129 C130 H130 119.6 . . ?
C130 C131 C126 119.8(6) . . ?
C130 C131 H131 120.1 . . ?
C126 C131 H131 120.1 . . ?
N122 C132 C129 108.6(5) . . ?
N122 C132 C133 108.5(6) . . ?
C129 C132 C133 112.6(5) . . ?
N122 C132 H132 109.0 . . ?
C129 C132 H132 109.0 . . ?
C133 C132 H132 109.0 . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
O120 C134 N122 124.0(6) . . ?
O120 C134 C135 121.4(6) . . ?
N122 C134 C135 114.6(7) . . ?
C116 C135 C136 120.9(5) . . ?
C116 C135 C134 120.9(5) . . ?
C136 C135 C134 118.0(6) . . ?
C155 C136 C135 119.2(6) . . ?
C155 C136 H136 120.4 . . ?
C135 C136 H136 120.4 . . ?
N140 C140 C141 122.2(7) . . ?
N140 C140 H140 118.9 . . ?
C141 C140 H140 118.9 . . ?
C142 C141 C140 119.2(8) . . ?
C142 C141 H141 120.4 . . ?
C140 C141 H141 120.4 . . ?
C141 C142 C143 119.5(8) . . ?
C141 C142 H142 120.3 . . ?
C143 C142 H142 120.3 . . ?
C144 C143 C142 118.5(7) . . ?
C144 C143 H143 120.7 . . ?
C142 C143 H143 120.7 . . ?
N140 C144 C143 122.9(7) . . ?
N140 C144 C145 115.0(6) . . ?
C143 C144 C145 122.1(7) . . ?
N141 C145 C144 121.4(6) . . ?
N141 C145 H145 119.3 . . ?
C144 C145 H145 119.3 . . ?
C147 C146 C151 119.7(6) . . ?
C147 C146 N141 119.1(5) . . ?
C151 C146 N141 121.3(5) . . ?
C146 C147 C148 120.6(5) . . ?
C146 C147 H147 119.7 . . ?
C148 C147 H147 119.7 . . ?
C147 C148 C149 120.8(6) . . ?
C147 C148 H148 119.6 . . ?
C149 C148 H148 119.6 . . ?
C150 C149 C148 117.5(6) . . ?
C150 C149 C152 121.7(5) . . ?
C148 C149 C152 120.8(5) . . ?
C151 C150 C149 121.7(5) . . ?
C151 C150 H150 119.2 . . ?
C149 C150 H150 119.2 . . ?
C150 C151 C146 119.7(5) . . ?
C150 C151 H151 120.1 . . ?
C146 C151 H151 120.1 . . ?
N142 C152 C149 108.5(4) . . ?
N142 C152 C153 109.3(5) . . ?
C149 C152 C153 113.6(5) . . ?
N142 C152 H152 108.5 . . ?
C149 C152 H152 108.5 . . ?
C153 C152 H152 108.5 . . ?
C152 C153 H15A 109.5 . . ?
C152 C153 H15B 109.5 . . ?
H15A C153 H15B 109.5 . . ?
C152 C153 H15C 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
O140 C154 N142 125.4(6) . . ?
O140 C154 C155 120.2(6) . . ?
N142 C154 C155 114.4(5) . . ?
C136 C155 C156 119.6(5) . . ?
C136 C155 C154 122.1(5) . . ?
C156 C155 C154 118.2(5) . . ?
C115 C156 C155 121.5(5) . . ?
C115 C156 H156 119.2 . . ?
C155 C156 H156 119.2 . . ?
C100 N100 C104 119.1(6) . . ?
C100 N100 Zn01 126.7(4) . . ?
C104 N100 Zn01 114.1(4) . . ?
C105 N101 C106 119.2(5) . . ?
C105 N101 Zn01 112.9(4) . . ?
C106 N101 Zn01 127.8(4) . . ?
C114 N102 C112 121.9(5) . . ?
C114 N102 H10N 125(4) . . ?
C112 N102 H10N 113(5) . . ?
C120 N120 C124 118.3(5) . . ?
C120 N120 Zn01 127.4(5) . 3_666 ?
C124 N120 Zn01 113.6(4) . 3_666 ?
C125 N121 C126 117.6(5) . . ?
C125 N121 Zn01 113.2(4) . 3_666 ?
C126 N121 Zn01 129.1(4) . 3_666 ?
C134 N122 C132 119.9(6) . . ?
C134 N122 H12N 117(4) . . ?
C132 N122 H12N 120(4) . . ?
C144 N140 C140 117.7(6) . . ?
C144 N140 Zn01 113.9(4) . . ?
C140 N140 Zn01 128.4(5) . . ?
C145 N141 C146 117.5(5) . . ?
C145 N141 Zn01 112.4(4) . . ?
C146 N141 Zn01 129.1(4) . . ?
C154 N142 C152 123.6(5) . . ?
C154 N142 H14N 119(4) . . ?
C152 N142 H14N 115(4) . . ?
O3 S1 O2 118.0(5) . . ?
O3 S1 O1 114.3(4) . . ?
O2 S1 O1 114.6(3) . . ?
O3 S1 C1 102.3(4) . . ?
O2 S1 C1 101.5(4) . . ?
O1 S1 C1 102.9(4) . . ?
F1 C1 F2 107.7(8) . . ?
F1 C1 F3 110.3(6) . . ?
F2 C1 F3 109.1(6) . . ?
F1 C1 S1 112.2(6) . . ?
F2 C1 S1 109.2(5) . . ?
F3 C1 S1 108.2(6) . . ?
O4 S2 O6 118.1(7) . . ?
O4 S2 O5 101.7(6) . . ?
O6 S2 O5 115.1(7) . . ?
O4 S2 C2 118.9(8) . . ?
O6 S2 C2 106.1(8) . . ?
O5 S2 C2 94.8(7) . . ?
F6 C2 F5 117.7(13) . . ?
F6 C2 F4 119.1(12) . . ?
F5 C2 F4 113.4(14) . . ?
F6 C2 S2 103.5(11) . . ?
F5 C2 S2 103.3(10) . . ?
F4 C2 S2 94.7(11) . . ?
O5A S2A O4A 106.2(15) . . ?
O5A S2A O6A 100.2(16) . . ?
O4A S2A O6A 106.7(17) . . ?
O5A S2A C2A 117.6(14) . . ?
O4A S2A C2A 123.4(12) . . ?
O6A S2A C2A 99.2(13) . . ?
O5A S2A F5A 82.2(13) . . ?
O4A S2A F5A 156.9(12) . . ?
O6A S2A F5A 92.5(14) . . ?
C2A S2A F5A 38.2(6) . . ?
F6A C2A F4A 106(2) . . ?
F6A C2A F5A 136(3) . . ?
F4A C2A F5A 105(2) . . ?
F6A C2A S2A 101.6(19) . . ?
F4A C2A S2A 128(3) . . ?
F5A C2A S2A 83.0(12) . . ?
C2A F5A S2A 58.8(11) . . ?
C20B O20B H20K 109.5 . . ?
O20B C20B H20D 109.5 . . ?
O20B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
O20B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C30 O30 H30 109.5 . . ?
O30 C30 H30A 109.5 . . ?
O30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O30 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30A O30A H30K 109.5 . . ?
O30A C30A H30D 109.5 . . ?
O30A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
O30A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C10 O10 H10 109.5 . . ?
C10 O10 H10 98.6(10) . 3_667 ?
H10 O10 H10 139.3 . 3_667 ?
O10 C10 H10A 109.5 . . ?
O10 C10 H10A 116.3 3_667 . ?
O10 C10 H10B 109.5 . . ?
O10 C10 H10B 96.8 3_667 . ?
H10A C10 H10B 109.5 . . ?
O10 C10 H10C 109.5 . . ?
O10 C10 H10C 114.5 3_667 . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C50 O50 H50 109.5 . . ?
O50 C50 H50A 109.5 . . ?
O50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O50 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N100 C100 C101 C102 -0.4(13) . . . . ?
C100 C101 C102 C103 -0.6(15) . . . . ?
C101 C102 C103 C104 1.6(15) . . . . ?
C102 C103 C104 N100 -1.8(12) . . . . ?
C102 C103 C104 C105 -178.8(8) . . . . ?
N100 C104 C105 N101 2.0(9) . . . . ?
C103 C104 C105 N101 179.2(7) . . . . ?
C111 C106 C107 C108 -1.0(9) . . . . ?
N101 C106 C107 C108 175.7(6) . . . . ?
C106 C107 C108 C109 0.7(9) . . . . ?
C107 C108 C109 C110 0.7(9) . . . . ?
C107 C108 C109 C112 -178.9(6) . . . . ?
C108 C109 C110 C111 -1.6(9) . . . . ?
C112 C109 C110 C111 177.9(5) . . . . ?
C107 C106 C111 C110 0.1(9) . . . . ?
N101 C106 C111 C110 -176.7(5) . . . . ?
C109 C110 C111 C106 1.3(9) . . . . ?
C110 C109 C112 N102 -60.3(7) . . . . ?
C108 C109 C112 N102 119.2(6) . . . . ?
C110 C109 C112 C113 62.3(8) . . . . ?
C108 C109 C112 C113 -118.1(7) . . . . ?
O100 C114 C115 C156 133.5(6) . . . . ?
N102 C114 C115 C156 -43.8(8) . . . . ?
O100 C114 C115 C116 -40.1(8) . . . . ?
N102 C114 C115 C116 142.6(6) . . . . ?
C156 C115 C116 C135 1.7(8) . . . . ?
C114 C115 C116 C135 175.4(5) . . . . ?
N120 C120 C121 C122 -2.8(10) . . . . ?
C120 C121 C122 C123 0.9(10) . . . . ?
C121 C122 C123 C124 0.9(10) . . . . ?
C122 C123 C124 N120 -0.8(9) . . . . ?
C122 C123 C124 C125 177.8(6) . . . . ?
N120 C124 C125 N121 5.3(8) . . . . ?
C123 C124 C125 N121 -173.5(6) . . . . ?
C131 C126 C127 C128 -1.2(8) . . . . ?
N121 C126 C127 C128 176.8(5) . . . . ?
C126 C127 C128 C129 -1.7(9) . . . . ?
C127 C128 C129 C130 3.6(9) . . . . ?
C127 C128 C129 C132 -175.6(5) . . . . ?
C128 C129 C130 C131 -2.6(9) . . . . ?
C132 C129 C130 C131 176.6(5) . . . . ?
C129 C130 C131 C126 -0.3(9) . . . . ?
C127 C126 C131 C130 2.2(8) . . . . ?
N121 C126 C131 C130 -175.9(5) . . . . ?
C128 C129 C132 N122 127.1(6) . . . . ?
C130 C129 C132 N122 -52.1(8) . . . . ?
C128 C129 C132 C133 -112.6(7) . . . . ?
C130 C129 C132 C133 68.2(8) . . . . ?
C115 C116 C135 C136 -2.3(9) . . . . ?
C115 C116 C135 C134 -177.7(5) . . . . ?
O120 C134 C135 C116 139.3(6) . . . . ?
N122 C134 C135 C116 -40.3(8) . . . . ?
O120 C134 C135 C136 -36.2(8) . . . . ?
N122 C134 C135 C136 144.2(5) . . . . ?
C116 C135 C136 C155 0.7(9) . . . . ?
C134 C135 C136 C155 176.3(5) . . . . ?
N140 C140 C141 C142 2.1(11) . . . . ?
C140 C141 C142 C143 -3.9(12) . . . . ?
C141 C142 C143 C144 4.0(11) . . . . ?
C142 C143 C144 N140 -2.4(10) . . . . ?
C142 C143 C144 C145 178.6(6) . . . . ?
N140 C144 C145 N141 -3.8(8) . . . . ?
C143 C144 C145 N141 175.3(6) . . . . ?
C151 C146 C147 C148 1.9(8) . . . . ?
N141 C146 C147 C148 -177.1(5) . . . . ?
C146 C147 C148 C149 -0.4(9) . . . . ?
C147 C148 C149 C150 -1.3(8) . . . . ?
C147 C148 C149 C152 176.2(5) . . . . ?
C148 C149 C150 C151 1.5(8) . . . . ?
C152 C149 C150 C151 -176.0(5) . . . . ?
C149 C150 C151 C146 0.0(8) . . . . ?
C147 C146 C151 C150 -1.7(8) . . . . ?
N141 C146 C151 C150 177.3(5) . . . . ?
C150 C149 C152 N142 113.2(6) . . . . ?
C148 C149 C152 N142 -64.2(7) . . . . ?
C150 C149 C152 C153 -125.1(6) . . . . ?
C148 C149 C152 C153 57.5(7) . . . . ?
C135 C136 C155 C156 1.3(9) . . . . ?
C135 C136 C155 C154 -179.8(6) . . . . ?
O140 C154 C155 C136 -45.6(9) . . . . ?
N142 C154 C155 C136 135.6(6) . . . . ?
O140 C154 C155 C156 133.3(6) . . . . ?
N142 C154 C155 C156 -45.5(8) . . . . ?
C116 C115 C156 C155 0.3(9) . . . . ?
C114 C115 C156 C155 -173.4(6) . . . . ?
C136 C155 C156 C115 -1.8(9) . . . . ?
C154 C155 C156 C115 179.2(5) . . . . ?
C101 C100 N100 C104 0.2(11) . . . . ?
C101 C100 N100 Zn01 -178.7(6) . . . . ?
C103 C104 N100 C100 0.9(10) . . . . ?
C105 C104 N100 C100 178.1(6) . . . . ?
C103 C104 N100 Zn01 179.9(6) . . . . ?
C105 C104 N100 Zn01 -2.9(7) . . . . ?
C104 C105 N101 C106 -177.9(6) . . . . ?
C104 C105 N101 Zn01 -0.1(8) . . . . ?
C111 C106 N101 C105 -117.5(7) . . . . ?
C107 C106 N101 C105 65.7(8) . . . . ?
C111 C106 N101 Zn01 65.0(7) . . . . ?
C107 C106 N101 Zn01 -111.7(6) . . . . ?
O100 C114 N102 C112 -4.5(9) . . . . ?
C115 C114 N102 C112 172.7(5) . . . . ?
C109 C112 N102 C114 -157.7(5) . . . . ?
C113 C112 N102 C114 78.2(7) . . . . ?
C121 C120 N120 C124 2.8(9) . . . . ?
C121 C120 N120 Zn01 -166.7(5) . . . 3_666 ?
C123 C124 N120 C120 -1.0(9) . . . . ?
C125 C124 N120 C120 -179.7(5) . . . . ?
C123 C124 N120 Zn01 170.0(5) . . . 3_666 ?
C125 C124 N120 Zn01 -8.7(6) . . . 3_666 ?
C124 C125 N121 C126 179.8(5) . . . . ?
C124 C125 N121 Zn01 1.1(7) . . . 3_666 ?
C131 C126 N121 C125 -58.8(7) . . . . ?
C127 C126 N121 C125 123.2(6) . . . . ?
C131 C126 N121 Zn01 119.7(5) . . . 3_666 ?
C127 C126 N121 Zn01 -58.3(7) . . . 3_666 ?
O120 C134 N122 C132 -10.7(8) . . . . ?
C135 C134 N122 C132 168.8(5) . . . . ?
C129 C132 N122 C134 -78.3(7) . . . . ?
C133 C132 N122 C134 159.0(5) . . . . ?
C143 C144 N140 C140 0.7(9) . . . . ?
C145 C144 N140 C140 179.7(5) . . . . ?
C143 C144 N140 Zn01 178.3(5) . . . . ?
C145 C144 N140 Zn01 -2.6(6) . . . . ?
C141 C140 N140 C144 -0.5(9) . . . . ?
C141 C140 N140 Zn01 -177.7(5) . . . . ?
C144 C145 N141 C146 177.7(5) . . . . ?
C144 C145 N141 Zn01 7.9(7) . . . . ?
C147 C146 N141 C145 135.9(5) . . . . ?
C151 C146 N141 C145 -43.0(7) . . . . ?
C147 C146 N141 Zn01 -56.3(6) . . . . ?
C151 C146 N141 Zn01 124.8(5) . . . . ?
O140 C154 N142 C152 -20.6(10) . . . . ?
C155 C154 N142 C152 158.1(5) . . . . ?
C149 C152 N142 C154 -81.9(7) . . . . ?
C153 C152 N142 C154 153.8(6) . . . . ?
O3 S1 C1 F1 -70.3(7) . . . . ?
O2 S1 C1 F1 167.4(6) . . . . ?
O1 S1 C1 F1 48.5(6) . . . . ?
O3 S1 C1 F2 170.3(6) . . . . ?
O2 S1 C1 F2 48.0(7) . . . . ?
O1 S1 C1 F2 -70.9(6) . . . . ?
O3 S1 C1 F3 51.6(6) . . . . ?
O2 S1 C1 F3 -70.7(5) . . . . ?
O1 S1 C1 F3 170.4(4) . . . . ?
O4 S2 C2 F6 -45.7(12) . . . . ?
O6 S2 C2 F6 178.4(9) . . . . ?
O5 S2 C2 F6 60.5(10) . . . . ?
O4 S2 C2 F5 -169.0(8) . . . . ?
O6 S2 C2 F5 55.1(12) . . . . ?
O5 S2 C2 F5 -62.8(10) . . . . ?
O4 S2 C2 F4 75.7(11) . . . . ?
O6 S2 C2 F4 -60.2(11) . . . . ?
O5 S2 C2 F4 -178.1(9) . . . . ?
O5A S2A C2A F6A -160(2) . . . . ?
O4A S2A C2A F6A 64(3) . . . . ?
O6A S2A C2A F6A -53(3) . . . . ?
F5A S2A C2A F6A -136(3) . . . . ?
O5A S2A C2A F4A 79(3) . . . . ?
O4A S2A C2A F4A -57(3) . . . . ?
O6A S2A C2A F4A -174(3) . . . . ?
F5A S2A C2A F4A 103(3) . . . . ?
O5A S2A C2A F5A -24(2) . . . . ?
O4A S2A C2A F5A -160.6(18) . . . . ?
O6A S2A C2A F5A 82(2) . . . . ?
F6A C2A F5A S2A 99(3) . . . . ?
F4A C2A F5A S2A -127(3) . . . . ?
 
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 
N142 H14N O100  0.85(5) 2.10(5) 2.944(7) 176(5) 3_666
O50 H50 O120  0.84 1.86 2.689(7) 167.5 .
 
_refine_diff_density_max    1.373
_refine_diff_density_min   -0.593
_refine_diff_density_rms    0.104



