# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h196_aa
_database_code_depnum_ccdc_archive 'CCDC 2307866'
loop_
_audit_author_name
_audit_author_address
'Yuya Hokimoto'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C48 H48 N6 O3), (C2.56 H5.12 O1.28)'
_chemical_formula_sum            'C50.56 H53.12 N6 O4.28'
_chemical_formula_weight         813.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

_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, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'

_cell_length_a                   18.9446(9)
_cell_length_b                   18.9446(9)
_cell_length_c                   22.0233(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6845.2(7)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      22.784

_exptl_crystal_description       octahedron
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             2596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.031
_shelx_estimated_absorpt_T_max   0.036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            201019
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.548
_diffrn_reflns_theta_max         26.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9417
_reflns_number_gt                7448
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9417
_refine_ls_number_parameters     580
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0709
_refine_ls_wR_factor_ref         0.2160
_refine_ls_wR_factor_gt          0.2006
_refine_ls_goodness_of_fit_ref   1.548
_refine_ls_restrained_S_all      1.547
_refine_ls_shift/su_max          0.000
_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
O001 O 0.7651(2) 0.8463(2) 0.55965(19) 0.0342(9) Uani 1 1 d . . . . .
H49 H 0.764946 0.804531 0.572657 0.051 Uiso 1 1 calc R U . . .
O002 O 0.3422(2) 0.0937(2) 0.52559(17) 0.0324(9) Uani 1 1 d . . . . .
H50 H 0.298855 0.093072 0.516308 0.049 Uiso 1 1 calc R U . . .
O003 O 0.0149(2) 0.5186(2) 0.51728(17) 0.0282(8) Uani 1 1 d . . . . .
H51 H 0.059136 0.562859 0.519766 0.042 Uiso 1 1 calc R U . . .
N004 N 0.3818(2) 0.6944(2) 0.53582(18) 0.0228(9) Uani 1 1 d . . . . .
N005 N 0.5737(2) 0.4773(2) 0.54140(18) 0.0222(9) Uani 1 1 d . . . . .
N006 N 0.1677(2) 0.2864(3) 0.51099(19) 0.0257(9) Uani 1 1 d . . . . .
N007 N 0.6512(2) 0.6911(2) 0.5554(2) 0.0267(9) Uani 1 1 d . . . . .
N008 N 0.1683(2) 0.5587(2) 0.52473(19) 0.0248(9) Uani 1 1 d . . . . .
N009 N 0.3040(3) 0.2091(2) 0.5099(2) 0.0273(9) Uani 1 1 d . . . . .
C00A C 0.4388(3) 0.7730(3) 0.5445(2) 0.0223(10) Uani 1 1 d . . . . .
C00B C 0.5959(3) 0.4206(3) 0.5414(2) 0.0219(10) Uani 1 1 d . . . . .
C00C C 0.3015(3) 0.6741(3) 0.5350(2) 0.0244(10) Uani 1 1 d . . . . .
C00D C 0.5247(3) 0.7916(3) 0.5449(2) 0.0230(10) Uani 1 1 d . . . . .
C00E C 0.1124(3) 0.4744(3) 0.5175(2) 0.0216(10) Uani 1 1 d . . . . .
C00F C 0.1894(3) 0.2295(3) 0.5040(2) 0.0274(11) Uani 1 1 d . . . . .
C00G C 0.2452(3) 0.5872(3) 0.5267(2) 0.0232(10) Uani 1 1 d . . . . .
H19 H 0.266059 0.551088 0.522704 0.028 Uiso 1 1 calc R U . . .
C00H C 0.2754(3) 0.2564(3) 0.5177(2) 0.0258(11) Uani 1 1 d . . . . .
H20 H 0.309913 0.310004 0.532678 0.031 Uiso 1 1 calc R U . . .
C00I C 0.6240(3) 0.7480(3) 0.5522(2) 0.0221(10) Uani 1 1 d . . . . .
C00J C 0.0697(3) 0.3321(3) 0.5055(2) 0.0250(11) Uani 1 1 d . . . . .
C00K C 0.6336(3) 0.5571(3) 0.5446(2) 0.0237(10) Uani 1 1 d . . . . .
C00L C 0.5423(3) 0.7301(3) 0.5493(2) 0.0228(10) Uani 1 1 d . . . . .
H1 H 0.499263 0.675052 0.550441 0.027 Uiso 1 1 calc R U . . .
C00M C 0.3868(3) 0.2350(3) 0.5238(2) 0.0252(11) Uani 1 1 d . . . . .
C00N C 0.5019(3) 0.1189(3) 0.5561(2) 0.0262(11) Uani 1 1 d . . . . .
C00O C 0.4037(3) 0.1720(3) 0.5307(2) 0.0242(10) Uani 1 1 d . . . . .
C00P C 0.4174(3) 0.8332(3) 0.5525(2) 0.0276(11) Uani 1 1 d . . . . .
H2 H 0.458213 0.888248 0.559642 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.5283(3) 0.3341(3) 0.5391(2) 0.0236(10) Uani 1 1 d . . . . .
C00R C 0.4492(3) 0.3157(3) 0.5274(2) 0.0249(10) Uani 1 1 d . . . . .
H3 H 0.437418 0.358502 0.521805 0.030 Uiso 1 1 calc R U . . .
C00S C 0.5892(3) 0.8720(3) 0.5393(2) 0.0265(11) Uani 1 1 d . . . . .
H4 H 0.576388 0.914102 0.533506 0.032 Uiso 1 1 calc R U . . .
C00T C 0.4831(3) 0.1878(3) 0.5451(2) 0.0228(10) Uani 1 1 d . . . . .
C00U C 0.1318(3) 0.4133(3) 0.5129(2) 0.0236(10) Uani 1 1 d . . . . .
H5 H 0.187119 0.426368 0.514819 0.028 Uiso 1 1 calc R U . . .
C00V C 0.3351(3) 0.8115(3) 0.5500(2) 0.0297(11) Uani 1 1 d . . . . .
H6 H 0.319632 0.851806 0.554398 0.036 Uiso 1 1 calc R U . . .
C00W C -0.0326(3) 0.3762(3) 0.5070(2) 0.0253(11) Uani 1 1 d . . . . .
C00X C 0.2775(3) 0.7321(3) 0.5413(2) 0.0272(11) Uani 1 1 d . . . . .
H7 H 0.221477 0.716381 0.539538 0.033 Uiso 1 1 calc R U . . .
C00Y C 0.0304(3) 0.4556(3) 0.5140(2) 0.0236(10) Uani 1 1 d . . . . .
C00Z C 0.6867(3) 0.8296(3) 0.5520(2) 0.0265(11) Uani 1 1 d . . . . .
C010 C 0.0910(3) 0.2669(3) 0.4993(2) 0.0259(11) Uani 1 1 d . . . . .
C011 C -0.0109(3) 0.3155(3) 0.5035(2) 0.0259(11) Uani 1 1 d . . . . .
H8 H -0.053144 0.260350 0.499615 0.031 Uiso 1 1 calc R U . . .
C012 C 0.7162(3) 0.5817(3) 0.5457(3) 0.0290(11) Uani 1 1 d . . . . .
H9 H 0.756465 0.637762 0.547653 0.035 Uiso 1 1 calc R U . . .
C013 C 0.6039(3) 0.6155(3) 0.5441(2) 0.0254(11) Uani 1 1 d . . . . .
H21 H 0.548142 0.596608 0.535234 0.030 Uiso 1 1 calc R U . . .
C014 C 0.5434(3) 0.2694(3) 0.5485(2) 0.0243(11) Uani 1 1 d . . . . .
H10 H 0.597503 0.282086 0.557638 0.029 Uiso 1 1 calc R U . . .
C015 C 0.6705(3) 0.8932(3) 0.5419(2) 0.0257(11) Uani 1 1 d . . . . .
C016 C 0.6782(3) 0.4418(3) 0.5419(3) 0.0313(12) Uani 1 1 d . . . . .
H11 H 0.692763 0.400570 0.540787 0.038 Uiso 1 1 calc R U . . .
C017 C -0.1221(3) 0.3544(3) 0.5049(2) 0.0283(11) Uani 1 1 d . . . . .
C018 C 0.5913(3) 0.1527(3) 0.5754(3) 0.0385(14) Uani 1 1 d . . . . .
H22 H 0.627477 0.189812 0.543979 0.058 Uiso 1 1 calc R U . . .
H23 H 0.601976 0.107529 0.580610 0.058 Uiso 1 1 calc R U . . .
H24 H 0.601300 0.182329 0.613812 0.058 Uiso 1 1 calc R U . . .
C019 C 0.1347(3) 0.1494(3) 0.4855(3) 0.0366(13) Uani 1 1 d . . . . .
H12 H 0.151766 0.110247 0.481150 0.044 Uiso 1 1 calc R U . . .
C01A C 0.4464(3) 0.0617(3) 0.6062(3) 0.0329(12) Uani 1 1 d . . . . .
H25 H 0.448953 0.093804 0.641888 0.049 Uiso 1 1 calc R U . . .
H26 H 0.464555 0.023241 0.617369 0.049 Uiso 1 1 calc R U . . .
H27 H 0.390121 0.031453 0.591323 0.049 Uiso 1 1 calc R U . . .
C01B C 0.7376(3) 0.5223(3) 0.5440(3) 0.0352(13) Uani 1 1 d . . . . .
H13 H 0.793460 0.537018 0.544273 0.042 Uiso 1 1 calc R U . . .
C01C C 0.4875(4) 0.0700(4) 0.4965(3) 0.0384(14) Uani 1 1 d . . . . .
H28 H 0.430017 0.045012 0.484729 0.058 Uiso 1 1 calc R U . . .
H29 H 0.501468 0.027220 0.502832 0.058 Uiso 1 1 calc R U . . .
H30 H 0.521784 0.106732 0.464206 0.058 Uiso 1 1 calc R U . . .
C01D C 0.7397(3) 0.9819(3) 0.5325(3) 0.0326(12) Uani 1 1 d . . . . .
C01E C -0.1439(3) 0.3820(4) 0.5649(3) 0.0407(14) Uani 1 1 d . . . . .
H31 H -0.112397 0.441539 0.567859 0.061 Uiso 1 1 calc R U . . .
H32 H -0.130891 0.357929 0.599459 0.061 Uiso 1 1 calc R U . . .
H33 H -0.202255 0.363886 0.565240 0.061 Uiso 1 1 calc R U . . .
C01F C 0.0330(3) 0.1875(3) 0.4804(3) 0.0359(13) Uani 1 1 d . . . . .
H14 H -0.021484 0.174247 0.472068 0.043 Uiso 1 1 calc R U . . .
C01G C 0.7938(3) 0.9866(3) 0.4789(3) 0.0384(13) Uani 1 1 d . . . . .
H34 H 0.837082 1.043293 0.473010 0.058 Uiso 1 1 calc R U . . .
H35 H 0.760682 0.966963 0.441943 0.058 Uiso 1 1 calc R U . . .
H36 H 0.818254 0.952709 0.487442 0.058 Uiso 1 1 calc R U . . .
C01H C -0.1361(3) 0.3972(4) 0.4515(3) 0.0382(14) Uani 1 1 d . . . . .
H37 H -0.097311 0.455885 0.453690 0.057 Uiso 1 1 calc R U . . .
H38 H -0.191850 0.387824 0.453111 0.057 Uiso 1 1 calc R U . . .
H39 H -0.128134 0.375498 0.413328 0.057 Uiso 1 1 calc R U . . .
C01I C -0.1802(3) 0.2643(4) 0.4973(4) 0.0459(16) Uani 1 1 d . . . . .
H40 H -0.236324 0.253966 0.496417 0.069 Uiso 1 1 calc R U . . .
H41 H -0.173836 0.234647 0.531367 0.069 Uiso 1 1 calc R U . . .
H42 H -0.168310 0.245653 0.459165 0.069 Uiso 1 1 calc R U . . .
C01J C 0.0557(3) 0.1296(4) 0.4740(3) 0.0421(15) Uani 1 1 d . . . . .
H15 H 0.016790 0.075860 0.461730 0.051 Uiso 1 1 calc R U . . .
C01L C 0.7901(4) 1.0145(4) 0.5896(3) 0.0478(16) Uani 1 1 d . . . . .
H43 H 0.829993 1.072440 0.584235 0.072 Uiso 1 1 calc R U . . .
H44 H 0.818622 0.984340 0.597745 0.072 Uiso 1 1 calc R U . . .
H45 H 0.754279 1.007911 0.623888 0.072 Uiso 1 1 calc R U . . .
C01M C 0.7041(4) 1.0371(3) 0.5158(4) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.679557 1.046308 0.551954 0.084 Uiso 1 1 calc R U . . .
H47 H 0.662344 1.010525 0.484357 0.084 Uiso 1 1 calc R U . . .
H48 H 0.747727 1.089452 0.500569 0.084 Uiso 1 1 calc R U . . .
O5 O 0.9897(4) 0.8186(4) 0.6472(4) 0.056(2) Uani 0.64 1 d . . P A 1
O6 O 0.8566(5) 0.7661(4) 0.6294(3) 0.0556(19) Uani 0.64 1 d . . P A 1
C25 C 0.9346(7) 0.8139(7) 0.6176(6) 0.055(3) Uani 0.64 1 d . . P A 1
C21 C 0.8373(9) 0.7092(8) 0.6836(6) 0.077(4) Uani 0.64 1 d . . P A 1
H55 H 0.870986 0.739084 0.719161 0.093 Uiso 0.64 1 calc R U P A 1
H56 H 0.847101 0.663856 0.673613 0.093 Uiso 0.64 1 calc R U P A 1
C26 C 0.9457(6) 0.8635(8) 0.5597(6) 0.063(3) Uani 0.64 1 d . . P A 1
H52 H 0.892141 0.849430 0.543270 0.094 Uiso 0.64 1 calc R U P A 1
H53 H 0.976191 0.921817 0.569303 0.094 Uiso 0.64 1 calc R U P A 1
H54 H 0.975852 0.851009 0.529453 0.094 Uiso 0.64 1 calc R U P A 1
C28 C 0.7385(9) 0.6746(6) 0.6971(5) 0.072(4) Uani 0.64 1 d . . P A 1
H57 H 0.720747 0.637099 0.731724 0.108 Uiso 0.64 1 calc R U P A 1
H58 H 0.730228 0.720582 0.706380 0.108 Uiso 0.64 1 calc R U P A 1
H59 H 0.706509 0.645880 0.661150 0.108 Uiso 0.64 1 calc R U P A 1


_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
O001 C00Z 1.366(6) . ?
O002 C00O 1.358(6) . ?
O003 C00Y 1.365(6) . ?
N004 C00A 1.345(6) . ?
N004 C00C 1.370(6) . ?
N005 C00B 1.336(6) . ?
N005 C00K 1.365(6) . ?
N006 C010 1.334(6) . ?
N006 C00F 1.341(6) . ?
N007 C013 1.277(6) . ?
N007 C00I 1.410(6) . ?
N008 C00G 1.275(6) . ?
N008 C00E 1.416(6) . ?
N009 C00H 1.270(6) . ?
N009 C00M 1.424(6) . ?
C00A C00P 1.401(7) . ?
C00A C00D 1.484(6) . ?
C00B C016 1.402(7) . ?
C00B C00Q 1.493(7) . ?
C00C C00X 1.390(7) . ?
C00C C00G 1.458(7) . ?
C00D C00L 1.365(7) . ?
C00D C00S 1.403(7) . ?
C00E C00U 1.381(6) . ?
C00E C00Y 1.411(7) . ?
C00F C019 1.404(7) . ?
C00F C00H 1.473(7) . ?
C00I C00Z 1.402(7) . ?
C00I C00L 1.411(6) . ?
C00J C011 1.398(7) . ?
C00J C00U 1.404(7) . ?
C00J C010 1.483(7) . ?
C00K C012 1.391(7) . ?
C00K C013 1.471(7) . ?
C00M C00O 1.389(7) . ?
C00M C00R 1.392(7) . ?
C00N C00T 1.535(6) . ?
C00N C01A 1.536(7) . ?
C00N C018 1.540(8) . ?
C00N C01C 1.552(7) . ?
C00O C00T 1.415(7) . ?
C00P C00V 1.400(7) . ?
C00Q C00R 1.382(7) . ?
C00Q C014 1.407(6) . ?
C00S C015 1.385(7) . ?
C00T C014 1.391(7) . ?
C00V C00X 1.360(7) . ?
C00W C00Y 1.385(7) . ?
C00W C011 1.405(7) . ?
C00W C017 1.531(7) . ?
C00Z C015 1.403(7) . ?
C010 C01F 1.411(7) . ?
C012 C01B 1.375(7) . ?
C015 C01D 1.543(7) . ?
C016 C01B 1.370(8) . ?
C017 C01I 1.509(8) . ?
C017 C01H 1.527(7) . ?
C017 C01E 1.551(8) . ?
C019 C01J 1.373(7) . ?
C01D C01L 1.512(8) . ?
C01D C01G 1.538(8) . ?
C01D C01M 1.546(8) . ?
C01F C01J 1.371(8) . ?
O5 C25 1.196(13) . ?
O6 C25 1.317(13) . ?
O6 C21 1.524(15) . ?
C25 C26 1.535(17) . ?
C21 C28 1.67(2) . ?

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
C00A N004 C00C 118.5(4) . . ?
C00B N005 C00K 117.9(4) . . ?
C010 N006 C00F 119.1(4) . . ?
C013 N007 C00I 121.8(4) . . ?
C00G N008 C00E 122.2(4) . . ?
C00H N009 C00M 120.9(4) . . ?
N004 C00A C00P 121.3(4) . . ?
N004 C00A C00D 116.2(4) . . ?
C00P C00A C00D 122.4(4) . . ?
N005 C00B C016 121.5(4) . . ?
N005 C00B C00Q 116.1(4) . . ?
C016 C00B C00Q 122.4(4) . . ?
N004 C00C C00X 122.1(5) . . ?
N004 C00C C00G 113.8(4) . . ?
C00X C00C C00G 124.1(4) . . ?
C00L C00D C00S 118.9(4) . . ?
C00L C00D C00A 120.3(4) . . ?
C00S C00D C00A 120.8(4) . . ?
C00U C00E C00Y 120.3(4) . . ?
C00U C00E N008 126.2(4) . . ?
C00Y C00E N008 113.5(4) . . ?
N006 C00F C019 123.0(5) . . ?
N006 C00F C00H 115.4(4) . . ?
C019 C00F C00H 121.6(5) . . ?
N008 C00G C00C 121.2(4) . . ?
N009 C00H C00F 121.0(5) . . ?
C00Z C00I N007 114.3(4) . . ?
C00Z C00I C00L 119.1(4) . . ?
N007 C00I C00L 126.6(4) . . ?
C011 C00J C00U 118.2(4) . . ?
C011 C00J C010 122.0(4) . . ?
C00U C00J C010 119.8(4) . . ?
N005 C00K C012 123.0(4) . . ?
N005 C00K C013 114.4(4) . . ?
C012 C00K C013 122.6(4) . . ?
C00D C00L C00I 120.3(4) . . ?
C00O C00M C00R 120.2(4) . . ?
C00O C00M N009 114.5(4) . . ?
C00R C00M N009 125.1(4) . . ?
C00T C00N C01A 110.2(4) . . ?
C00T C00N C018 111.4(4) . . ?
C01A C00N C018 108.6(4) . . ?
C00T C00N C01C 109.1(4) . . ?
C01A C00N C01C 109.4(4) . . ?
C018 C00N C01C 108.1(4) . . ?
O002 C00O C00M 119.3(4) . . ?
O002 C00O C00T 119.4(4) . . ?
C00M C00O C00T 121.3(4) . . ?
C00V C00P C00A 119.2(5) . . ?
C00R C00Q C014 118.4(4) . . ?
C00R C00Q C00B 120.7(4) . . ?
C014 C00Q C00B 120.9(4) . . ?
C00Q C00R C00M 120.4(5) . . ?
C015 C00S C00D 123.3(4) . . ?
C014 C00T C00O 116.3(4) . . ?
C014 C00T C00N 121.7(4) . . ?
C00O C00T C00N 122.0(4) . . ?
C00E C00U C00J 120.0(4) . . ?
C00X C00V C00P 119.4(5) . . ?
C00Y C00W C011 116.7(4) . . ?
C00Y C00W C017 122.3(4) . . ?
C011 C00W C017 121.0(4) . . ?
C00V C00X C00C 119.4(5) . . ?
O003 C00Y C00W 120.6(4) . . ?
O003 C00Y C00E 117.9(4) . . ?
C00W C00Y C00E 121.5(4) . . ?
O001 C00Z C00I 118.6(4) . . ?
O001 C00Z C015 120.0(4) . . ?
C00I C00Z C015 121.3(4) . . ?
N006 C010 C01F 120.8(5) . . ?
N006 C010 C00J 117.6(4) . . ?
C01F C010 C00J 121.6(4) . . ?
C00J C011 C00W 123.3(5) . . ?
C01B C012 C00K 118.0(5) . . ?
N007 C013 C00K 121.5(4) . . ?
C00T C014 C00Q 123.3(4) . . ?
C00S C015 C00Z 116.6(4) . . ?
C00S C015 C01D 121.8(4) . . ?
C00Z C015 C01D 121.7(4) . . ?
C01B C016 C00B 119.7(5) . . ?
C01I C017 C01H 107.0(5) . . ?
C01I C017 C00W 113.1(4) . . ?
C01H C017 C00W 110.0(4) . . ?
C01I C017 C01E 108.0(5) . . ?
C01H C017 C01E 109.3(4) . . ?
C00W C017 C01E 109.2(4) . . ?
C01J C019 C00F 117.6(5) . . ?
C016 C01B C012 119.8(5) . . ?
C01L C01D C01G 110.4(4) . . ?
C01L C01D C015 110.7(5) . . ?
C01G C01D C015 110.2(4) . . ?
C01L C01D C01M 108.7(5) . . ?
C01G C01D C01M 106.4(5) . . ?
C015 C01D C01M 110.3(4) . . ?
C01J C01F C010 119.7(5) . . ?
C01F C01J C019 119.9(5) . . ?
C25 O6 C21 115.5(10) . . ?
O5 C25 O6 125.5(12) . . ?
O5 C25 C26 124.2(10) . . ?
O6 C25 C26 110.4(9) . . ?
O6 C21 C28 104.0(10) . . ?

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
C00C N004 C00A C00P 0.0(7) . . . . ?
C00C N004 C00A C00D 180.0(4) . . . . ?
C00K N005 C00B C016 -2.8(7) . . . . ?
C00K N005 C00B C00Q 178.9(4) . . . . ?
C00A N004 C00C C00X 1.6(7) . . . . ?
C00A N004 C00C C00G -178.7(4) . . . . ?
N004 C00A C00D C00L -13.4(6) . . . . ?
C00P C00A C00D C00L 166.6(5) . . . . ?
N004 C00A C00D C00S 165.0(4) . . . . ?
C00P C00A C00D C00S -15.0(7) . . . . ?
C00G N008 C00E C00U 1.3(7) . . . . ?
C00G N008 C00E C00Y -177.7(4) . . . . ?
C010 N006 C00F C019 -0.8(8) . . . . ?
C010 N006 C00F C00H 179.8(4) . . . . ?
C00E N008 C00G C00C -179.2(4) . . . . ?
N004 C00C C00G N008 -179.7(4) . . . . ?
C00X C00C C00G N008 0.0(8) . . . . ?
C00M N009 C00H C00F -179.3(4) . . . . ?
N006 C00F C00H N009 -176.5(5) . . . . ?
C019 C00F C00H N009 4.1(8) . . . . ?
C013 N007 C00I C00Z -166.0(5) . . . . ?
C013 N007 C00I C00L 14.1(8) . . . . ?
C00B N005 C00K C012 2.2(7) . . . . ?
C00B N005 C00K C013 179.8(4) . . . . ?
C00S C00D C00L C00I 4.1(7) . . . . ?
C00A C00D C00L C00I -177.5(4) . . . . ?
C00Z C00I C00L C00D 1.5(7) . . . . ?
N007 C00I C00L C00D -178.5(4) . . . . ?
C00H N009 C00M C00O 161.6(5) . . . . ?
C00H N009 C00M C00R -22.0(8) . . . . ?
C00R C00M C00O O002 -178.5(4) . . . . ?
N009 C00M C00O O002 -1.9(7) . . . . ?
C00R C00M C00O C00T 3.9(7) . . . . ?
N009 C00M C00O C00T -179.5(4) . . . . ?
N004 C00A C00P C00V -1.6(7) . . . . ?
C00D C00A C00P C00V 178.4(4) . . . . ?
N005 C00B C00Q C00R 10.4(7) . . . . ?
C016 C00B C00Q C00R -167.9(5) . . . . ?
N005 C00B C00Q C014 -169.9(4) . . . . ?
C016 C00B C00Q C014 11.8(7) . . . . ?
C014 C00Q C00R C00M -1.4(7) . . . . ?
C00B C00Q C00R C00M 178.4(4) . . . . ?
C00O C00M C00R C00Q -1.4(8) . . . . ?
N009 C00M C00R C00Q -177.6(4) . . . . ?
C00L C00D C00S C015 -4.2(8) . . . . ?
C00A C00D C00S C015 177.4(5) . . . . ?
O002 C00O C00T C014 178.9(4) . . . . ?
C00M C00O C00T C014 -3.6(7) . . . . ?
O002 C00O C00T C00N -0.8(7) . . . . ?
C00M C00O C00T C00N 176.8(4) . . . . ?
C01A C00N C00T C014 124.9(5) . . . . ?
C018 C00N C00T C014 4.3(7) . . . . ?
C01C C00N C00T C014 -114.9(5) . . . . ?
C01A C00N C00T C00O -55.4(6) . . . . ?
C018 C00N C00T C00O -176.0(5) . . . . ?
C01C C00N C00T C00O 64.7(6) . . . . ?
C00Y C00E C00U C00J -0.7(7) . . . . ?
N008 C00E C00U C00J -179.6(4) . . . . ?
C011 C00J C00U C00E -0.6(7) . . . . ?
C010 C00J C00U C00E 178.7(4) . . . . ?
C00A C00P C00V C00X 1.6(7) . . . . ?
C00P C00V C00X C00C 0.0(8) . . . . ?
N004 C00C C00X C00V -1.6(8) . . . . ?
C00G C00C C00X C00V 178.7(5) . . . . ?
C011 C00W C00Y O003 179.4(4) . . . . ?
C017 C00W C00Y O003 -2.4(7) . . . . ?
C011 C00W C00Y C00E 0.0(7) . . . . ?
C017 C00W C00Y C00E 178.2(4) . . . . ?
C00U C00E C00Y O003 -178.4(4) . . . . ?
N008 C00E C00Y O003 0.6(6) . . . . ?
C00U C00E C00Y C00W 1.0(7) . . . . ?
N008 C00E C00Y C00W -180.0(4) . . . . ?
N007 C00I C00Z O001 -5.1(7) . . . . ?
C00L C00I C00Z O001 174.8(4) . . . . ?
N007 C00I C00Z C015 172.5(4) . . . . ?
C00L C00I C00Z C015 -7.5(7) . . . . ?
C00F N006 C010 C01F 0.6(7) . . . . ?
C00F N006 C010 C00J -178.0(4) . . . . ?
C011 C00J C010 N006 -169.9(4) . . . . ?
C00U C00J C010 N006 10.8(7) . . . . ?
C011 C00J C010 C01F 11.5(8) . . . . ?
C00U C00J C010 C01F -167.8(5) . . . . ?
C00U C00J C011 C00W 1.7(7) . . . . ?
C010 C00J C011 C00W -177.6(5) . . . . ?
C00Y C00W C011 C00J -1.4(7) . . . . ?
C017 C00W C011 C00J -179.7(4) . . . . ?
N005 C00K C012 C01B -0.4(8) . . . . ?
C013 C00K C012 C01B -177.9(5) . . . . ?
C00I N007 C013 C00K 176.9(4) . . . . ?
N005 C00K C013 N007 169.9(4) . . . . ?
C012 C00K C013 N007 -12.4(8) . . . . ?
C00O C00T C014 C00Q 0.8(7) . . . . ?
C00N C00T C014 C00Q -179.6(4) . . . . ?
C00R C00Q C014 C00T 1.7(7) . . . . ?
C00B C00Q C014 C00T -178.1(5) . . . . ?
C00D C00S C015 C00Z -1.5(8) . . . . ?
C00D C00S C015 C01D 177.1(5) . . . . ?
O001 C00Z C015 C00S -175.0(5) . . . . ?
C00I C00Z C015 C00S 7.4(7) . . . . ?
O001 C00Z C015 C01D 6.4(7) . . . . ?
C00I C00Z C015 C01D -171.2(5) . . . . ?
N005 C00B C016 C01B 1.7(8) . . . . ?
C00Q C00B C016 C01B 179.9(5) . . . . ?
C00Y C00W C017 C01I -179.7(5) . . . . ?
C011 C00W C017 C01I -1.6(7) . . . . ?
C00Y C00W C017 C01H 60.7(6) . . . . ?
C011 C00W C017 C01H -121.2(5) . . . . ?
C00Y C00W C017 C01E -59.3(6) . . . . ?
C011 C00W C017 C01E 118.8(5) . . . . ?
N006 C00F C019 C01J 0.3(9) . . . . ?
C00H C00F C019 C01J 179.7(5) . . . . ?
C00B C016 C01B C012 0.1(9) . . . . ?
C00K C012 C01B C016 -0.7(9) . . . . ?
C00S C015 C01D C01L 116.1(6) . . . . ?
C00Z C015 C01D C01L -65.4(6) . . . . ?
C00S C015 C01D C01G -121.5(5) . . . . ?
C00Z C015 C01D C01G 57.0(6) . . . . ?
C00S C015 C01D C01M -4.4(8) . . . . ?
C00Z C015 C01D C01M 174.1(5) . . . . ?
N006 C010 C01F C01J 0.1(8) . . . . ?
C00J C010 C01F C01J 178.7(5) . . . . ?
C010 C01F C01J C019 -0.6(10) . . . . ?
C00F C019 C01J C01F 0.4(9) . . . . ?
C21 O6 C25 O5 -3.9(15) . . . . ?
C21 O6 C25 C26 176.0(10) . . . . ?
C25 O6 C21 C28 166.7(8) . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.080



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_n588c
_database_code_depnum_ccdc_archive 'CCDC 2307867'
loop_
_audit_author_name
_audit_author_address
'Yuya Hokimoto'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C48 H42 N6 O3), 2(H2 O)'
_chemical_formula_sum            'C48 H46 N6 O5'
_chemical_formula_weight         786.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   16.082(4)
_cell_length_b                   17.555(5)
_cell_length_c                   17.564(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4959(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.319
_cell_measurement_theta_max      26.504

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.820
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4248
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92992
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.640
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        23.255
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7118
_reflns_number_gt                5533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXS-2016/11 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1719 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.3(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7118
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.1644
_refine_ls_wR_factor_ref         0.3766
_refine_ls_wR_factor_gt          0.3650
_refine_ls_goodness_of_fit_ref   2.440
_refine_ls_restrained_S_all      2.440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_THETM01_n588c               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE:  Refinements were performed using reflection data
of 0.90 angstrom resolution, since the values of R-merge
and mean Fo^2^/\s(Fo^2^) in the resolution shell
between 1.00 and 0.90 angstrom were 
25.63% and 4.00, respectively. 
The weak diffractions are probably due to 
the poor quality of the crystal, 
the large molecular size and the disordered solvents.
;
_vrf_PLAT602_n588c               
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: Solvent accessible voids of 1247 cubic angstroms
(25.1 % of the unit cell volume) were found,
where toluene solvent molecules were heavily disordered.
;
_vrf_PLAT934_n588c               
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         27 Check 
RESPONSE: Possibly due to the reflections from a small appendant crystal
;
# end Validation Reply Form

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
N6 N 0.5587(6) 0.8965(6) 0.1958(6) 0.043(3) Uani 1 1 d . . . . .
O3 O 0.2182(5) 0.9454(6) 0.0522(5) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.4025(7) 0.9040(7) 0.1562(6) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.425146 0.858588 0.177102 0.037 Uiso 1 1 calc R U . . .
C43 C 0.0576(7) 0.7094(8) -0.0384(7) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.025728 0.669815 -0.060839 0.051 Uiso 1 1 calc R U . . .
C28 C 0.5333(8) 0.9681(7) 0.1863(6) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.0265(7) 0.7861(8) -0.0367(7) 0.042(3) Uani 1 1 d . . . . .
H21 H -0.026948 0.797137 -0.056942 0.051 Uiso 1 1 calc R U . . .
O2 O 0.7319(6) 0.7720(6) 0.1957(5) 0.062(3) Uani 1 1 d . . . . .
N8 N 0.1794(7) 0.7487(8) 0.0230(7) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.1803(10) 0.4767(9) 0.0232(8) 0.062(4) Uani 1 1 d . . . . .
C29 C 0.6389(8) 0.8832(10) 0.2136(7) 0.056(4) Uani 1 1 d . . . . .
C30 C 0.5846(8) 1.0313(9) 0.1985(7) 0.048(4) Uani 1 1 d . . . . .
H2 H 0.563978 1.081843 0.194586 0.058 Uiso 1 1 calc R U . . .
N5 N 0.5974(6) 0.7500(7) 0.2228(6) 0.040(3) Uani 1 1 d . . . . .
C34 C 0.3235(7) 0.9040(7) 0.1213(7) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.7693(10) 0.6341(12) 0.1648(9) 0.074(5) Uani 1 1 d . . . . .
C13 C 0.5938(11) 0.4830(8) 0.1412(8) 0.050(4) Uani 1 1 d . . . . .
C35 C 0.4065(6) 1.0363(7) 0.1308(7) 0.028(3) Uani 1 1 d . . . . .
H3 H 0.435020 1.083251 0.137278 0.034 Uiso 1 1 calc R U . . .
C18 C 0.6320(8) 0.6814(9) 0.2048(7) 0.046(4) Uani 1 1 d . . . . .
C2 C 0.1777(9) 0.6173(9) -0.0065(8) 0.058(4) Uani 1 1 d . . . . .
N7 N 0.2744(7) 0.8447(6) 0.1048(6) 0.048(3) Uani 1 1 d . . . . .
C45 C 0.1535(7) 0.8187(8) 0.0243(7) 0.037(3) Uani 1 1 d . . . . .
N2 N 0.5234(9) 0.5005(6) 0.1100(7) 0.057(3) Uani 1 1 d . . . . .
C36 C 0.4450(7) 0.9700(7) 0.1589(6) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.3038(11) 0.5546(9) 0.0129(9) 0.065(4) Uani 1 1 d . . . . .
C46 C 0.1336(7) 0.6941(8) -0.0073(8) 0.046(4) Uani 1 1 d . . . . .
C14 C 0.6171(10) 0.4085(11) 0.1501(8) 0.067(5) Uani 1 1 d . . . . .
H4 H 0.669144 0.396467 0.172591 0.080 Uiso 1 1 calc R U . . .
O1 O 0.3233(7) 0.4337(6) 0.0551(6) 0.070(3) Uani 1 1 d . . . . .
C19 C 0.7151(9) 0.6880(9) 0.1872(7) 0.053(4) Uani 1 1 d . . . . .
C37 C 0.3301(12) 1.0381(9) 0.0943(8) 0.068(5) Uani 1 1 d . . . . .
C20 C 0.6444(13) 0.5510(11) 0.1653(7) 0.079(6) Uani 1 1 d . . . . .
C26 C 0.5903(9) 0.6099(8) 0.1932(7) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.532808 0.602375 0.203048 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6541(8) 0.8010(9) 0.2165(7) 0.045(4) Uani 1 1 d . . . . .
C47 C 0.0745(7) 0.8442(8) -0.0056(8) 0.047(4) Uani 1 1 d . . . . .
H22 H 0.056927 0.895805 -0.004132 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3870(8) 0.5429(8) 0.0288(8) 0.068(4) Uani 1 1 d . . . . .
C4 C 0.2618(8) 0.6203(9) -0.0052(10) 0.065(5) Uani 1 1 d . . . . .
H23 H 0.290725 0.666143 -0.016441 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2650(11) 0.4836(9) 0.0294(9) 0.068(5) Uani 1 1 d . . . . .
C38 C 0.2902(10) 0.9681(9) 0.0893(8) 0.058(4) Uani 1 1 d . . . . .
C31 C 0.6990(8) 0.9427(11) 0.2225(9) 0.069(5) Uani 1 1 d . . . . .
H6 H 0.756175 0.932665 0.231566 0.083 Uiso 1 1 calc R U . . .
C39 C 0.2856(12) 1.1127(8) 0.0592(8) 0.066(5) Uani 1 1 d . . . . .
C6 C 0.1385(8) 0.5496(9) 0.0083(7) 0.048(4) Uani 1 1 d . . . . .
H24 H 0.079446 0.549867 0.009125 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7293(12) 0.5634(11) 0.1565(8) 0.066(4) Uani 1 1 d . . . . .
H7 H 0.762893 0.520765 0.143806 0.080 Uiso 1 1 calc R U . . .
C32 C 0.6673(9) 1.0165(9) 0.2168(8) 0.058(4) Uani 1 1 d . . . . .
H8 H 0.703557 1.058233 0.225784 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3418(12) 1.1837(8) 0.0804(11) 0.084(6) Uani 1 1 d . . . . .
H25 H 0.397606 1.176568 0.059267 0.126 Uiso 1 1 calc R U . . .
H26 H 0.317077 1.230118 0.059222 0.126 Uiso 1 1 calc R U . . .
H27 H 0.345378 1.188310 0.135930 0.126 Uiso 1 1 calc R U . . .
C12 C 0.4689(10) 0.4455(9) 0.0872(9) 0.059(4) Uani 1 1 d . . . . .
C15 C 0.4851(12) 0.3659(8) 0.0972(9) 0.071(5) Uani 1 1 d . . . . .
H9 H 0.446807 0.326426 0.085489 0.085 Uiso 1 1 calc R U . . .
C48 C 0.2133(8) 0.8708(9) 0.0642(8) 0.048(4) Uani 1 1 d . . . . .
C7 C 0.1365(12) 0.4026(9) 0.0380(11) 0.085(6) Uani 1 1 d . . . . .
C22 C 0.8649(9) 0.6526(13) 0.1506(9) 0.082(6) Uani 1 1 d . . . . .
C23 C 0.9099(12) 0.5776(16) 0.1213(13) 0.149(11) Uani 1 1 d . . . . .
H10 H 0.888686 0.564238 0.070702 0.223 Uiso 1 1 calc R U . . .
H11 H 0.969966 0.586538 0.118307 0.223 Uiso 1 1 calc R U . . .
H12 H 0.898842 0.535675 0.156728 0.223 Uiso 1 1 calc R U . . .
C16 C 0.5673(10) 0.3537(8) 0.1274(8) 0.053(4) Uani 1 1 d . . . . .
H13 H 0.586694 0.302715 0.131154 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1573(12) 0.3641(10) 0.1153(12) 0.092(6) Uani 1 1 d . . . . .
H34 H 0.217707 0.363260 0.122533 0.139 Uiso 1 1 calc R U . . .
H35 H 0.131308 0.392835 0.156731 0.139 Uiso 1 1 calc R U . . .
H36 H 0.135982 0.311759 0.115298 0.139 Uiso 1 1 calc R U . . .
C41 C 0.2904(8) 1.1076(11) -0.0277(9) 0.076(5) Uani 1 1 d . . . . .
H28 H 0.348388 1.099930 -0.043136 0.114 Uiso 1 1 calc R U . . .
H29 H 0.256661 1.064662 -0.045380 0.114 Uiso 1 1 calc R U . . .
H30 H 0.269412 1.154946 -0.050114 0.114 Uiso 1 1 calc R U . . .
C24 C 0.8688(10) 0.7067(16) 0.0869(12) 0.139(10) Uani 1 1 d . . . . .
H14 H 0.839620 0.685358 0.042849 0.209 Uiso 1 1 calc R U . . .
H15 H 0.842309 0.754729 0.101910 0.209 Uiso 1 1 calc R U . . .
H16 H 0.927031 0.716235 0.073562 0.209 Uiso 1 1 calc R U . . .
C25 C 0.9013(11) 0.6656(14) 0.2243(12) 0.113(8) Uani 1 1 d . . . . .
H17 H 0.890568 0.621518 0.257120 0.169 Uiso 1 1 calc R U . . .
H18 H 0.961421 0.672735 0.218750 0.169 Uiso 1 1 calc R U . . .
H19 H 0.876700 0.711229 0.247097 0.169 Uiso 1 1 calc R U . . .
C11 C 0.3894(13) 0.4744(9) 0.0544(9) 0.071(5) Uani 1 1 d . . . . .
C9 C 0.0450(11) 0.4032(11) 0.0282(14) 0.115(9) Uani 1 1 d . . . . .
H37 H 0.022731 0.352371 0.039180 0.173 Uiso 1 1 calc R U . . .
H38 H 0.020333 0.440267 0.063240 0.173 Uiso 1 1 calc R U . . .
H39 H 0.031359 0.417245 -0.024341 0.173 Uiso 1 1 calc R U . . .
C10 C 0.1681(19) 0.3411(11) -0.0243(12) 0.143(11) Uani 1 1 d . . . . .
H40 H 0.228811 0.336851 -0.021882 0.214 Uiso 1 1 calc R U . . .
H41 H 0.143090 0.291338 -0.013414 0.214 Uiso 1 1 calc R U . . .
H42 H 0.151526 0.357764 -0.075334 0.214 Uiso 1 1 calc R U . . .
C42 C 0.2077(11) 1.1236(11) 0.0892(15) 0.112(8) Uani 1 1 d . . . . .
H31 H 0.211379 1.126032 0.144788 0.168 Uiso 1 1 calc R U . . .
H32 H 0.184382 1.171311 0.069671 0.168 Uiso 1 1 calc R U . . .
H33 H 0.171631 1.081028 0.074404 0.168 Uiso 1 1 calc R U . . .
O4 O 0.4289(9) 0.7119(6) 0.2739(7) 0.095(4) Uani 1 1 d . . . . .
O5 O 0.3309(14) 0.6918(8) 0.1512(10) 0.158(7) Uani 1 1 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
N6 C28 1.333(15) . ?
N6 C29 1.346(16) . ?
O3 C48 1.328(16) . ?
O3 C38 1.387(18) . ?
C33 C36 1.347(16) . ?
C33 C34 1.411(16) . ?
C43 C46 1.364(17) . ?
C43 C44 1.436(17) . ?
C28 C30 1.399(17) . ?
C28 C36 1.500(17) . ?
C44 C47 1.390(17) . ?
O2 C27 1.398(15) . ?
O2 C19 1.507(18) . ?
N8 C45 1.297(16) . ?
N8 C46 1.321(16) . ?
C1 C5 1.37(2) . ?
C1 C6 1.47(2) . ?
C1 C7 1.50(2) . ?
C29 C31 1.43(2) . ?
C29 C27 1.47(2) . ?
C30 C32 1.393(19) . ?
N5 C27 1.283(16) . ?
N5 C18 1.362(17) . ?
C34 N7 1.339(15) . ?
C34 C38 1.366(17) . ?
C17 C19 1.34(2) . ?
C17 C21 1.40(2) . ?
C17 C22 1.59(2) . ?
C13 N2 1.294(18) . ?
C13 C14 1.37(2) . ?
C13 C20 1.50(3) . ?
C35 C37 1.39(2) . ?
C35 C36 1.407(16) . ?
C18 C19 1.377(19) . ?
C18 C26 1.438(19) . ?
C2 C4 1.354(19) . ?
C2 C6 1.37(2) . ?
C2 C46 1.52(2) . ?
N7 C48 1.297(16) . ?
C45 C47 1.445(17) . ?
C45 C48 1.502(19) . ?
N2 C12 1.364(19) . ?
C3 C4 1.37(2) . ?
C3 N1 1.38(2) . ?
C3 C5 1.43(2) . ?
C14 C16 1.31(2) . ?
O1 C11 1.281(18) . ?
O1 C5 1.361(17) . ?
C37 C38 1.39(2) . ?
C37 C39 1.62(2) . ?
C20 C21 1.39(2) . ?
C20 C26 1.44(2) . ?
N1 C11 1.285(18) . ?
C31 C32 1.40(2) . ?
C39 C42 1.37(2) . ?
C39 C41 1.53(2) . ?
C39 C40 1.58(2) . ?
C12 C15 1.433(19) . ?
C12 C11 1.49(2) . ?
C15 C16 1.44(2) . ?
C7 C9 1.48(2) . ?
C7 C8 1.55(2) . ?
C7 C10 1.62(3) . ?
C22 C25 1.44(2) . ?
C22 C24 1.47(3) . ?
C22 C23 1.59(3) . ?

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
C28 N6 C29 119.1(12) . . ?
C48 O3 C38 104.9(11) . . ?
C36 C33 C34 118.1(11) . . ?
C46 C43 C44 119.2(12) . . ?
N6 C28 C30 123.2(12) . . ?
N6 C28 C36 110.7(10) . . ?
C30 C28 C36 126.1(12) . . ?
C47 C44 C43 120.1(11) . . ?
C27 O2 C19 102.8(11) . . ?
C45 N8 C46 121.0(12) . . ?
C5 C1 C6 113.0(14) . . ?
C5 C1 C7 121.8(15) . . ?
C6 C1 C7 124.9(14) . . ?
N6 C29 C31 123.1(15) . . ?
N6 C29 C27 109.8(12) . . ?
C31 C29 C27 127.0(13) . . ?
C32 C30 C28 116.8(14) . . ?
C27 N5 C18 107.8(11) . . ?
N7 C34 C38 108.7(11) . . ?
N7 C34 C33 128.7(12) . . ?
C38 C34 C33 122.1(12) . . ?
C19 C17 C21 110.8(15) . . ?
C19 C17 C22 121.8(18) . . ?
C21 C17 C22 127.3(17) . . ?
N2 C13 C14 120.9(14) . . ?
N2 C13 C20 113.8(13) . . ?
C14 C13 C20 125.3(16) . . ?
C37 C35 C36 124.8(12) . . ?
N5 C18 C19 112.0(13) . . ?
N5 C18 C26 127.8(12) . . ?
C19 C18 C26 119.6(14) . . ?
C4 C2 C6 119.4(14) . . ?
C4 C2 C46 115.5(14) . . ?
C6 C2 C46 123.7(13) . . ?
C48 N7 C34 106.9(11) . . ?
N8 C45 C47 124.7(12) . . ?
N8 C45 C48 112.3(11) . . ?
C47 C45 C48 123.0(13) . . ?
C13 N2 C12 121.3(12) . . ?
C33 C36 C35 118.5(10) . . ?
C33 C36 C28 118.2(11) . . ?
C35 C36 C28 123.2(11) . . ?
C4 C3 N1 130.4(14) . . ?
C4 C3 C5 124.5(15) . . ?
N1 C3 C5 104.6(14) . . ?
N8 C46 C43 121.2(13) . . ?
N8 C46 C2 112.3(11) . . ?
C43 C46 C2 126.5(13) . . ?
C16 C14 C13 119.9(15) . . ?
C11 O1 C5 102.1(12) . . ?
C17 C19 C18 129.5(17) . . ?
C17 C19 O2 127.0(15) . . ?
C18 C19 O2 103.5(11) . . ?
C35 C37 C38 114.8(14) . . ?
C35 C37 C39 126.0(14) . . ?
C38 C37 C39 119.2(16) . . ?
C21 C20 C26 121(2) . . ?
C21 C20 C13 128.6(15) . . ?
C26 C20 C13 109.9(16) . . ?
C18 C26 C20 113.3(14) . . ?
N5 C27 O2 113.8(12) . . ?
N5 C27 C29 124.9(11) . . ?
O2 C27 C29 119.9(13) . . ?
C44 C47 C45 113.8(12) . . ?
C11 N1 C3 103.9(14) . . ?
C2 C4 C3 117.5(15) . . ?
O1 C5 C1 130.9(16) . . ?
O1 C5 C3 109.2(14) . . ?
C1 C5 C3 119.7(15) . . ?
C34 C38 O3 106.5(12) . . ?
C34 C38 C37 121.4(15) . . ?
O3 C38 C37 132.0(14) . . ?
C32 C31 C29 115.0(13) . . ?
C42 C39 C41 116.0(17) . . ?
C42 C39 C40 108.8(15) . . ?
C41 C39 C40 104.6(13) . . ?
C42 C39 C37 111.7(14) . . ?
C41 C39 C37 108.1(12) . . ?
C40 C39 C37 107.1(13) . . ?
C2 C6 C1 125.4(13) . . ?
C20 C21 C17 125.2(18) . . ?
C30 C32 C31 122.6(13) . . ?
N2 C12 C15 122.4(15) . . ?
N2 C12 C11 115.1(13) . . ?
C15 C12 C11 122.4(16) . . ?
C12 C15 C16 111.0(16) . . ?
N7 C48 O3 113.0(13) . . ?
N7 C48 C45 121.8(13) . . ?
O3 C48 C45 124.3(12) . . ?
C9 C7 C1 116.0(14) . . ?
C9 C7 C8 108.6(17) . . ?
C1 C7 C8 115.4(13) . . ?
C9 C7 C10 103.7(17) . . ?
C1 C7 C10 108.3(17) . . ?
C8 C7 C10 103.5(14) . . ?
C25 C22 C24 124(2) . . ?
C25 C22 C23 103.7(15) . . ?
C24 C22 C23 105.7(16) . . ?
C25 C22 C17 106.6(14) . . ?
C24 C22 C17 107.0(13) . . ?
C23 C22 C17 108.8(17) . . ?
C14 C16 C15 124.2(15) . . ?
O1 C11 N1 120.1(16) . . ?
O1 C11 C12 121.1(14) . . ?
N1 C11 C12 118.7(15) . . ?

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
C29 N6 C28 C30 -4.3(17) . . . . ?
C29 N6 C28 C36 174.0(10) . . . . ?
C46 C43 C44 C47 1.7(18) . . . . ?
C28 N6 C29 C31 -0.3(19) . . . . ?
C28 N6 C29 C27 -176.4(10) . . . . ?
N6 C28 C30 C32 4.2(17) . . . . ?
C36 C28 C30 C32 -173.8(11) . . . . ?
C36 C33 C34 N7 172.1(11) . . . . ?
C36 C33 C34 C38 1.4(17) . . . . ?
C27 N5 C18 C19 1.0(14) . . . . ?
C27 N5 C18 C26 -170.3(12) . . . . ?
C38 C34 N7 C48 0.0(14) . . . . ?
C33 C34 N7 C48 -171.7(12) . . . . ?
C46 N8 C45 C47 0(2) . . . . ?
C46 N8 C45 C48 177.5(11) . . . . ?
C14 C13 N2 C12 2(2) . . . . ?
C20 C13 N2 C12 -177.8(12) . . . . ?
C34 C33 C36 C35 3.5(16) . . . . ?
C34 C33 C36 C28 -171.9(10) . . . . ?
C37 C35 C36 C33 -5.6(18) . . . . ?
C37 C35 C36 C28 169.5(11) . . . . ?
N6 C28 C36 C33 7.1(14) . . . . ?
C30 C28 C36 C33 -174.7(11) . . . . ?
N6 C28 C36 C35 -168.0(10) . . . . ?
C30 C28 C36 C35 10.2(17) . . . . ?
C45 N8 C46 C43 0(2) . . . . ?
C45 N8 C46 C2 177.0(11) . . . . ?
C44 C43 C46 N8 -1.2(19) . . . . ?
C44 C43 C46 C2 -177.6(12) . . . . ?
C4 C2 C46 N8 -25.2(18) . . . . ?
C6 C2 C46 N8 141.1(14) . . . . ?
C4 C2 C46 C43 151.4(15) . . . . ?
C6 C2 C46 C43 -42(2) . . . . ?
N2 C13 C14 C16 -1(2) . . . . ?
C20 C13 C14 C16 179.4(14) . . . . ?
C21 C17 C19 C18 3(2) . . . . ?
C22 C17 C19 C18 -177.2(14) . . . . ?
C21 C17 C19 O2 -174.2(12) . . . . ?
C22 C17 C19 O2 6(2) . . . . ?
N5 C18 C19 C17 -177.9(13) . . . . ?
C26 C18 C19 C17 -6(2) . . . . ?
N5 C18 C19 O2 -0.2(14) . . . . ?
C26 C18 C19 O2 171.9(10) . . . . ?
C27 O2 C19 C17 177.2(13) . . . . ?
C27 O2 C19 C18 -0.5(12) . . . . ?
C36 C35 C37 C38 2.4(18) . . . . ?
C36 C35 C37 C39 -178.1(12) . . . . ?
N2 C13 C20 C21 -136.8(16) . . . . ?
C14 C13 C20 C21 43(2) . . . . ?
N2 C13 C20 C26 36.5(16) . . . . ?
C14 C13 C20 C26 -143.6(14) . . . . ?
N5 C18 C26 C20 172.4(11) . . . . ?
C19 C18 C26 C20 1.7(17) . . . . ?
C21 C20 C26 C18 4.2(18) . . . . ?
C13 C20 C26 C18 -169.7(11) . . . . ?
C18 N5 C27 O2 -1.3(14) . . . . ?
C18 N5 C27 C29 165.1(12) . . . . ?
C19 O2 C27 N5 1.1(13) . . . . ?
C19 O2 C27 C29 -166.1(11) . . . . ?
N6 C29 C27 N5 -18.0(18) . . . . ?
C31 C29 C27 N5 166.0(14) . . . . ?
N6 C29 C27 O2 147.7(11) . . . . ?
C31 C29 C27 O2 -28(2) . . . . ?
C43 C44 C47 C45 -1.2(17) . . . . ?
N8 C45 C47 C44 0.2(18) . . . . ?
C48 C45 C47 C44 -176.6(11) . . . . ?
C4 C3 N1 C11 169.2(17) . . . . ?
C5 C3 N1 C11 -2.9(17) . . . . ?
C6 C2 C4 C3 -1(2) . . . . ?
C46 C2 C4 C3 165.5(13) . . . . ?
N1 C3 C4 C2 -169.9(16) . . . . ?
C5 C3 C4 C2 1(2) . . . . ?
C11 O1 C5 C1 -173.8(18) . . . . ?
C11 O1 C5 C3 1.2(17) . . . . ?
C6 C1 C5 O1 167.4(15) . . . . ?
C7 C1 C5 O1 -7(3) . . . . ?
C6 C1 C5 C3 -7(2) . . . . ?
C7 C1 C5 C3 178.4(15) . . . . ?
C4 C3 C5 O1 -171.6(15) . . . . ?
N1 C3 C5 O1 1.1(17) . . . . ?
C4 C3 C5 C1 4(3) . . . . ?
N1 C3 C5 C1 176.8(14) . . . . ?
N7 C34 C38 O3 0.0(14) . . . . ?
C33 C34 C38 O3 172.3(10) . . . . ?
N7 C34 C38 C37 -177.0(12) . . . . ?
C33 C34 C38 C37 -5(2) . . . . ?
C48 O3 C38 C34 0.0(14) . . . . ?
C48 O3 C38 C37 176.6(15) . . . . ?
C35 C37 C38 C34 2.7(19) . . . . ?
C39 C37 C38 C34 -176.9(12) . . . . ?
C35 C37 C38 O3 -173.5(13) . . . . ?
C39 C37 C38 O3 7(2) . . . . ?
N6 C29 C31 C32 4(2) . . . . ?
C27 C29 C31 C32 179.9(13) . . . . ?
C35 C37 C39 C42 -123.7(18) . . . . ?
C38 C37 C39 C42 55.7(19) . . . . ?
C35 C37 C39 C41 107.5(15) . . . . ?
C38 C37 C39 C41 -73.0(17) . . . . ?
C35 C37 C39 C40 -4.7(19) . . . . ?
C38 C37 C39 C40 174.8(14) . . . . ?
C4 C2 C6 C1 -3(2) . . . . ?
C46 C2 C6 C1 -168.4(13) . . . . ?
C5 C1 C6 C2 7(2) . . . . ?
C7 C1 C6 C2 -178.9(15) . . . . ?
C26 C20 C21 C17 -8(2) . . . . ?
C13 C20 C21 C17 165.1(14) . . . . ?
C19 C17 C21 C20 4(2) . . . . ?
C22 C17 C21 C20 -176.1(14) . . . . ?
C28 C30 C32 C31 0(2) . . . . ?
C29 C31 C32 C30 -4(2) . . . . ?
C13 N2 C12 C15 1(2) . . . . ?
C13 N2 C12 C11 178.1(13) . . . . ?
N2 C12 C15 C16 -5(2) . . . . ?
C11 C12 C15 C16 178.0(14) . . . . ?
C34 N7 C48 O3 0.0(15) . . . . ?
C34 N7 C48 C45 169.6(11) . . . . ?
C38 O3 C48 N7 0.0(15) . . . . ?
C38 O3 C48 C45 -169.3(12) . . . . ?
N8 C45 C48 N7 -12.5(17) . . . . ?
C47 C45 C48 N7 164.6(12) . . . . ?
N8 C45 C48 O3 155.9(12) . . . . ?
C47 C45 C48 O3 -26.9(19) . . . . ?
C5 C1 C7 C9 -179.3(18) . . . . ?
C6 C1 C7 C9 7(3) . . . . ?
C5 C1 C7 C8 52(2) . . . . ?
C6 C1 C7 C8 -121.5(17) . . . . ?
C5 C1 C7 C10 -63(2) . . . . ?
C6 C1 C7 C10 123.1(16) . . . . ?
C19 C17 C22 C25 71(2) . . . . ?
C21 C17 C22 C25 -109(2) . . . . ?
C19 C17 C22 C24 -64(2) . . . . ?
C21 C17 C22 C24 116(2) . . . . ?
C19 C17 C22 C23 -177.5(15) . . . . ?
C21 C17 C22 C23 2(2) . . . . ?
C13 C14 C16 C15 -4(2) . . . . ?
C12 C15 C16 C14 7(2) . . . . ?
C5 O1 C11 N1 -4(2) . . . . ?
C5 O1 C11 C12 172.8(15) . . . . ?
C3 N1 C11 O1 4(2) . . . . ?
C3 N1 C11 C12 -172.1(14) . . . . ?
N2 C12 C11 O1 -155.7(14) . . . . ?
C15 C12 C11 O1 22(2) . . . . ?
N2 C12 C11 N1 21(2) . . . . ?
C15 C12 C11 N1 -162.0(15) . . . . ?

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.133



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h178_a_a
_database_code_depnum_ccdc_archive 'CCDC 2307868'
loop_
_audit_author_name
_audit_author_address
'Yuya Hokimoto'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N6 O5, (C2 H5)2 0, C4 H8 O'
_chemical_formula_sum            'C56 H64 N6 O7'
_chemical_formula_weight         933.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   11.244(5)
_cell_length_b                   12.917(5)
_cell_length_c                   17.778(7)
_cell_angle_alpha                86.525(4)
_cell_angle_beta                 87.331(5)
_cell_angle_gamma                75.394(4)
_cell_volume                     2492.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7152
_cell_measurement_theta_min      2.228
_cell_measurement_theta_max      23.667

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   0.016
_shelx_estimated_absorpt_T_max   0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5127
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            65005
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.1336
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.148
_diffrn_reflns_theta_max         26.850
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10558
_reflns_number_gt                6343
_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_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)+(0.0699P)²+8.5995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10558
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0983
_refine_ls_wR_factor_ref         0.2639
_refine_ls_wR_factor_gt          0.2281
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_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
O001 O 0.8392(3) 0.4595(2) 0.37786(18) 0.0228(7) Uani 1 1 d . . . . .
O002 O 0.4912(3) 0.1670(2) 0.82306(19) 0.0294(8) Uani 1 1 d . . . . .
O003 O 0.2689(3) 0.9872(2) 0.63227(19) 0.0280(7) Uani 1 1 d . . . . .
O004 O 0.4019(3) 0.9504(2) 0.74987(19) 0.0287(8) Uani 1 1 d . . . . .
H61 H 0.355232 0.978516 0.714674 0.043 Uiso 1 1 calc R U . . .
O005 O 0.7221(3) 0.0898(3) 0.84979(19) 0.0327(8) Uani 1 1 d . . . . .
H62 H 0.644874 0.107151 0.851372 0.049 Uiso 1 1 calc R U . . .
N006 N 0.4415(3) 0.8282(3) 0.4902(2) 0.0205(8) Uani 1 1 d . . . . .
N007 N 0.3832(3) 0.8138(3) 0.6354(2) 0.0221(8) Uani 1 1 d . . . . .
H63 H 0.424924 0.763711 0.606115 0.027 Uiso 1 1 calc R U . . .
N008 N 0.6667(3) 0.4426(3) 0.4429(2) 0.0213(8) Uani 1 1 d . . . . .
N009 N 0.5989(3) 0.2767(3) 0.7644(2) 0.0230(8) Uani 1 1 d . . . . .
H64 H 0.598657 0.344436 0.755192 0.028 Uiso 1 1 calc R U . . .
N00A N 0.8193(3) 0.2626(3) 0.5194(2) 0.0204(8) Uani 1 1 d . . . . .
N00B N 0.4215(3) 0.4515(3) 0.8035(2) 0.0225(8) Uani 1 1 d . . . . .
C00C C 0.7785(4) 0.3983(3) 0.4231(3) 0.0213(9) Uani 1 1 d . . . . .
C00D C 0.8565(4) 0.2957(3) 0.4526(3) 0.0199(9) Uani 1 1 d . . . . .
C00E C 0.4806(4) 0.8338(3) 0.4194(3) 0.0201(9) Uani 1 1 d . . . . .
C00F C 0.7532(4) 0.5578(3) 0.3707(3) 0.0212(9) Uani 1 1 d . . . . .
C00G C 0.6478(4) 0.5474(3) 0.4104(3) 0.0212(9) Uani 1 1 d . . . . .
C00H C 0.3863(4) 0.8506(3) 0.7692(3) 0.0222(10) Uani 1 1 d . . . . .
C00I C 0.3790(4) 1.0195(3) 0.4042(3) 0.0232(10) Uani 1 1 d . . . . .
H1 H 0.357501 1.084692 0.374502 0.028 Uiso 1 1 calc R U . . .
C00J C 0.8497(4) 0.1523(3) 0.6326(3) 0.0217(9) Uani 1 1 d . . . . .
C00K C 0.9114(4) 0.0644(3) 0.6775(3) 0.0231(10) Uani 1 1 d . . . . .
H2 H 0.983292 0.017728 0.657105 0.028 Uiso 1 1 calc R U . . .
C00L C 0.3617(4) 0.6455(3) 0.8073(3) 0.0219(10) Uani 1 1 d . . . . .
C00M C 0.3392(4) 1.0153(3) 0.4786(3) 0.0242(10) Uani 1 1 d . . . . .
H3 H 0.291523 1.077448 0.501617 0.029 Uiso 1 1 calc R U . . .
O6 O 0.1479(4) 0.6188(4) 1.0647(3) 0.0638(12) Uani 1 1 d . . . . .
C00O C 0.7453(4) 0.2206(3) 0.6638(3) 0.0215(9) Uani 1 1 d . . . . .
H4 H 0.702908 0.282086 0.635039 0.026 Uiso 1 1 calc R U . . .
C00P C 0.3709(4) 0.9176(3) 0.5187(3) 0.0220(9) Uani 1 1 d . . . . .
C00Q C 0.5516(4) 0.6354(3) 0.4234(2) 0.0208(9) Uani 1 1 d . . . . .
H5 H 0.478823 0.629318 0.450698 0.025 Uiso 1 1 calc R U . . .
C00R C 0.7031(4) 0.2005(3) 0.7347(3) 0.0229(10) Uani 1 1 d . . . . .
C00S C 0.3730(4) 0.7142(3) 0.8626(3) 0.0224(9) Uani 1 1 d . . . . .
H6 H 0.369353 0.690418 0.914052 0.027 Uiso 1 1 calc R U . . .
C00T C 0.3659(4) 0.6789(3) 0.7329(3) 0.0218(9) Uani 1 1 d . . . . .
H7 H 0.362096 0.631360 0.694872 0.026 Uiso 1 1 calc R U . . .
C00U C 0.5021(4) 0.2586(3) 0.8041(3) 0.0233(10) Uani 1 1 d . . . . .
C00V C 0.8729(4) 0.0422(3) 0.7501(3) 0.0243(10) Uani 1 1 d . . . . .
C00W C 0.9656(4) 0.2466(3) 0.4156(3) 0.0228(10) Uani 1 1 d . . . . .
H8 H 0.989355 0.273841 0.367960 0.027 Uiso 1 1 calc R U . . .
C00X C 0.7637(4) 0.1096(3) 0.7790(3) 0.0240(10) Uani 1 1 d . . . . .
C00Y C 0.8915(4) 0.1767(3) 0.5559(3) 0.0217(10) Uani 1 1 d . . . . .
C00Z C 0.4100(4) 0.3548(3) 0.8312(3) 0.0232(10) Uani 1 1 d . . . . .
C010 C 0.4505(4) 0.9278(3) 0.3735(3) 0.0223(9) Uani 1 1 d . . . . .
H9 H 0.478575 0.928501 0.322293 0.027 Uiso 1 1 calc R U . . .
C011 C 0.3895(4) 0.8163(3) 0.8453(3) 0.0238(10) Uani 1 1 d . . . . .
C012 C 0.7728(4) 0.6528(3) 0.3394(3) 0.0212(9) Uani 1 1 d . . . . .
C013 C 0.8971(4) 0.6609(3) 0.3040(3) 0.0224(10) Uani 1 1 d . . . . .
C014 C 0.3759(4) 0.7830(3) 0.7128(3) 0.0218(9) Uani 1 1 d . . . . .
C015 C 0.3463(4) 0.5376(3) 0.8328(3) 0.0244(10) Uani 1 1 d . . . . .
C016 C 0.6744(4) 0.7402(3) 0.3513(3) 0.0223(9) Uani 1 1 d . . . . .
H10 H 0.679049 0.808066 0.329367 0.027 Uiso 1 1 calc R U . . .
C017 C 0.3237(4) 0.3401(3) 0.8860(3) 0.0270(10) Uani 1 1 d . . . . .
H11 H 0.318112 0.270298 0.903099 0.032 Uiso 1 1 calc R U . . .
C018 C 1.0029(4) 0.1222(3) 0.5219(3) 0.0256(10) Uani 1 1 d . . . . .
H12 H 1.053856 0.061697 0.547499 0.031 Uiso 1 1 calc R U . . .
C019 C 0.5676(4) 0.7336(3) 0.3941(3) 0.0205(9) Uani 1 1 d . . . . .
C01A C 1.0386(4) 0.1559(3) 0.4515(3) 0.0260(10) Uani 1 1 d . . . . .
H13 H 1.112646 0.117498 0.427693 0.031 Uiso 1 1 calc R U . . .
C01B C 0.3349(4) 0.9093(3) 0.6006(3) 0.0240(10) Uani 1 1 d . . . . .
C01C C 0.2573(4) 0.5293(4) 0.8889(3) 0.0278(10) Uani 1 1 d . . . . .
H14 H 0.204836 0.592009 0.908754 0.033 Uiso 1 1 calc R U . . .
C01D C 0.4173(4) 0.8845(4) 0.9056(3) 0.0285(11) Uani 1 1 d . . . . .
C01E C 0.2462(4) 0.4301(4) 0.9150(3) 0.0302(11) Uani 1 1 d . . . . .
H15 H 0.185543 0.423457 0.952730 0.036 Uiso 1 1 calc R U . . .
C01F C 0.9450(4) -0.0547(3) 0.7984(3) 0.0274(10) Uani 1 1 d . . . . .
C01G C 0.9422(4) 0.5779(4) 0.2445(3) 0.0310(11) Uani 1 1 d . . . . .
H16 H 0.949054 0.505933 0.267656 0.047 Uiso 1 1 calc R U . . .
H17 H 1.022801 0.583475 0.223872 0.047 Uiso 1 1 calc R U . . .
H18 H 0.883474 0.591131 0.203797 0.047 Uiso 1 1 calc R U . . .
C01H C 1.0668(4) -0.1080(4) 0.7594(3) 0.0331(11) Uani 1 1 d . . . . .
H19 H 1.113340 -0.165721 0.792806 0.050 Uiso 1 1 calc R U . . .
H20 H 1.114560 -0.054836 0.747834 0.050 Uiso 1 1 calc R U . . .
H21 H 1.050933 -0.137728 0.712562 0.050 Uiso 1 1 calc R U . . .
O01I O 0.2737(6) 1.2813(3) 0.3626(3) 0.0810(17) Uani 1 1 d . . . . .
C01J C 0.9882(4) 0.6388(4) 0.3682(3) 0.0319(11) Uani 1 1 d . . . . .
H22 H 0.957186 0.689391 0.407715 0.048 Uiso 1 1 calc R U . . .
H23 H 1.068201 0.647502 0.348615 0.048 Uiso 1 1 calc R U . . .
H24 H 0.997261 0.565437 0.389215 0.048 Uiso 1 1 calc R U . . .
C01K C 0.4229(5) 0.8270(4) 0.9843(3) 0.0388(13) Uani 1 1 d . . . . .
H25 H 0.341065 0.818232 0.999848 0.058 Uiso 1 1 calc R U . . .
H26 H 0.450073 0.869631 1.020574 0.058 Uiso 1 1 calc R U . . .
H27 H 0.481033 0.756402 0.982456 0.058 Uiso 1 1 calc R U . . .
C01L C 0.8905(4) 0.7722(4) 0.2673(3) 0.0356(12) Uani 1 1 d . . . . .
H28 H 0.827436 0.788760 0.229108 0.053 Uiso 1 1 calc R U . . .
H29 H 0.970385 0.773701 0.243470 0.053 Uiso 1 1 calc R U . . .
H30 H 0.869266 0.825476 0.305905 0.053 Uiso 1 1 calc R U . . .
C01M C 0.3199(5) 0.9912(4) 0.9090(3) 0.0345(12) Uani 1 1 d . . . . .
H31 H 0.322263 1.033104 0.861423 0.052 Uiso 1 1 calc R U . . .
H32 H 0.336691 1.031258 0.950657 0.052 Uiso 1 1 calc R U . . .
H33 H 0.238311 0.977398 0.917200 0.052 Uiso 1 1 calc R U . . .
C01N C 0.5443(5) 0.9040(4) 0.8899(3) 0.0340(12) Uani 1 1 d . . . . .
H34 H 0.606182 0.835248 0.890953 0.051 Uiso 1 1 calc R U . . .
H35 H 0.561682 0.948709 0.928479 0.051 Uiso 1 1 calc R U . . .
H36 H 0.546740 0.940503 0.840117 0.051 Uiso 1 1 calc R U . . .
C01O C 0.9768(5) -0.0182(4) 0.8741(3) 0.0413(13) Uani 1 1 d . . . . .
H37 H 0.900804 0.011212 0.903124 0.062 Uiso 1 1 calc R U . . .
H38 H 1.022367 0.036974 0.864677 0.062 Uiso 1 1 calc R U . . .
H39 H 1.027446 -0.079580 0.902568 0.062 Uiso 1 1 calc R U . . .
C01P C 0.8679(5) -0.1371(4) 0.8113(4) 0.0414(14) Uani 1 1 d . . . . .
H40 H 0.844830 -0.156532 0.762577 0.062 Uiso 1 1 calc R U . . .
H41 H 0.793467 -0.106250 0.841323 0.062 Uiso 1 1 calc R U . . .
H42 H 0.916202 -0.201281 0.838264 0.062 Uiso 1 1 calc R U . . .
C01Q C 0.3058(5) 1.4443(4) 0.3091(3) 0.0439(14) Uani 1 1 d . . . . .
H43 H 0.382112 1.453222 0.282331 0.053 Uiso 1 1 calc R U . . .
H44 H 0.236587 1.504929 0.293626 0.053 Uiso 1 1 calc R U . . .
C01R C 0.3195(6) 1.4375(5) 0.3939(3) 0.0479(14) Uani 1 1 d . . . . .
H45 H 0.407244 1.416309 0.407087 0.058 Uiso 1 1 calc R U . . .
H46 H 0.279745 1.506730 0.416071 0.058 Uiso 1 1 calc R U . . .
C01S C 0.2548(6) 1.3520(5) 0.4203(4) 0.0507(15) Uani 1 1 d . . . . .
H47 H 0.289794 1.314865 0.467610 0.061 Uiso 1 1 calc R U . . .
H48 H 0.165822 1.383808 0.429236 0.061 Uiso 1 1 calc R U . . .
C01T C 0.2804(6) 1.3376(5) 0.2929(4) 0.0518(16) Uani 1 1 d . . . . .
H49 H 0.201953 1.349652 0.266693 0.062 Uiso 1 1 calc R U . . .
H50 H 0.347277 1.296244 0.260334 0.062 Uiso 1 1 calc R U . . .
C01U C 0.0967(6) 0.7312(5) 1.0589(5) 0.068(2) Uani 1 1 d . . . . .
H51 H 0.146711 0.765176 1.022654 0.081 Uiso 1 1 calc R U . . .
H52 H 0.096710 0.761864 1.108557 0.081 Uiso 1 1 calc R U . . .
C01V C 0.2617(7) 0.5937(7) 1.1011(5) 0.075(2) Uani 1 1 d . . . . .
H53 H 0.250800 0.623441 1.151706 0.091 Uiso 1 1 calc R U . . .
H54 H 0.321896 0.624919 1.071304 0.091 Uiso 1 1 calc R U . . .
C01W C -0.0320(7) 0.7531(6) 1.0326(5) 0.071(2) Uani 1 1 d . . . . .
H55 H -0.067648 0.830631 1.028487 0.107 Uiso 1 1 calc R U . . .
H56 H -0.031382 0.723178 0.983182 0.107 Uiso 1 1 calc R U . . .
H57 H -0.081251 0.719874 1.068860 0.107 Uiso 1 1 calc R U . . .
C01X C 0.3070(8) 0.4741(8) 1.1079(5) 0.095(3) Uani 1 1 d . . . . .
H58 H 0.385871 0.454500 1.133005 0.143 Uiso 1 1 calc R U . . .
H59 H 0.246883 0.444002 1.137632 0.143 Uiso 1 1 calc R U . . .
H60 H 0.317709 0.445474 1.057535 0.143 Uiso 1 1 calc R U . . .


_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
O001 C00C 1.371(5) . ?
O001 C00F 1.391(5) . ?
O002 C00U 1.245(5) . ?
O003 C01B 1.238(5) . ?
O004 C00H 1.366(5) . ?
O005 C00X 1.355(6) . ?
N006 C00E 1.318(6) . ?
N006 C00P 1.338(5) . ?
N007 C01B 1.341(5) . ?
N007 C014 1.414(6) . ?
N008 C00C 1.286(5) . ?
N008 C00G 1.408(5) . ?
N009 C00U 1.332(5) . ?
N009 C00R 1.429(5) . ?
N00A C00D 1.322(6) . ?
N00A C00Y 1.350(5) . ?
N00B C015 1.334(6) . ?
N00B C00Z 1.349(5) . ?
C00C C00D 1.474(6) . ?
C00D C00W 1.387(6) . ?
C00E C010 1.397(6) . ?
C00E C019 1.492(6) . ?
C00F C012 1.382(6) . ?
C00F C00G 1.382(6) . ?
C00G C00Q 1.380(6) . ?
C00H C014 1.396(6) . ?
C00H C011 1.398(6) . ?
C00I C00M 1.378(7) . ?
C00I C010 1.380(6) . ?
C00J C00O 1.393(6) . ?
C00J C00K 1.397(6) . ?
C00J C00Y 1.463(6) . ?
C00K C00V 1.377(6) . ?
C00L C00T 1.369(6) . ?
C00L C00S 1.394(6) . ?
C00L C015 1.489(6) . ?
C00M C00P 1.383(6) . ?
O6 C01V 1.415(8) . ?
O6 C01U 1.420(8) . ?
C00O C00R 1.360(6) . ?
C00P C01B 1.498(7) . ?
C00Q C019 1.393(6) . ?
C00R C00X 1.413(6) . ?
C00S C011 1.391(6) . ?
C00T C014 1.401(6) . ?
C00U C00Z 1.491(6) . ?
C00V C00X 1.409(6) . ?
C00V C01F 1.543(6) . ?
C00W C01A 1.388(6) . ?
C00Y C018 1.403(6) . ?
C00Z C017 1.382(6) . ?
C011 C01D 1.520(6) . ?
C012 C016 1.386(6) . ?
C012 C013 1.531(6) . ?
C013 C01L 1.527(6) . ?
C013 C01G 1.529(6) . ?
C013 C01J 1.535(7) . ?
C015 C01C 1.398(6) . ?
C016 C019 1.410(6) . ?
C017 C01E 1.378(6) . ?
C018 C01A 1.375(6) . ?
C01C C01E 1.369(6) . ?
C01D C01N 1.522(6) . ?
C01D C01M 1.532(7) . ?
C01D C01K 1.539(7) . ?
C01F C01H 1.525(7) . ?
C01F C01P 1.535(6) . ?
C01F C01O 1.539(7) . ?
O01I C01S 1.388(7) . ?
O01I C01T 1.407(8) . ?
C01Q C01R 1.518(8) . ?
C01Q C01T 1.522(8) . ?
C01R C01S 1.510(8) . ?
C01U C01W 1.493(10) . ?
C01V C01X 1.499(11) . ?

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
C00C O001 C00F 103.2(3) . . ?
C00E N006 C00P 117.6(4) . . ?
C01B N007 C014 128.6(4) . . ?
C00C N008 C00G 103.4(3) . . ?
C00U N009 C00R 128.6(3) . . ?
C00D N00A C00Y 119.3(4) . . ?
C015 N00B C00Z 117.3(4) . . ?
N008 C00C O001 116.7(4) . . ?
N008 C00C C00D 127.6(4) . . ?
O001 C00C C00D 114.9(4) . . ?
N00A C00D C00W 124.4(4) . . ?
N00A C00D C00C 114.1(4) . . ?
C00W C00D C00C 121.1(4) . . ?
N006 C00E C010 123.0(4) . . ?
N006 C00E C019 114.2(4) . . ?
C010 C00E C019 122.6(4) . . ?
C012 C00F C00G 125.1(4) . . ?
C012 C00F O001 127.1(4) . . ?
C00G C00F O001 107.2(3) . . ?
C00Q C00G C00F 121.2(4) . . ?
C00Q C00G N008 128.5(4) . . ?
C00F C00G N008 109.4(4) . . ?
O004 C00H C014 119.7(4) . . ?
O004 C00H C011 118.5(4) . . ?
C014 C00H C011 121.6(4) . . ?
C00M C00I C010 119.2(4) . . ?
C00O C00J C00K 117.7(4) . . ?
C00O C00J C00Y 119.2(4) . . ?
C00K C00J C00Y 123.2(4) . . ?
C00V C00K C00J 123.2(4) . . ?
C00T C00L C00S 119.4(4) . . ?
C00T C00L C015 123.0(4) . . ?
C00S C00L C015 117.6(4) . . ?
C00I C00M C00P 117.9(4) . . ?
C01V O6 C01U 111.1(6) . . ?
C00R C00O C00J 121.0(4) . . ?
N006 C00P C00M 123.8(4) . . ?
N006 C00P C01B 115.8(4) . . ?
C00M C00P C01B 120.2(4) . . ?
C00G C00Q C019 116.0(4) . . ?
C00O C00R C00X 121.0(4) . . ?
C00O C00R N009 117.9(4) . . ?
C00X C00R N009 121.0(4) . . ?
C011 C00S C00L 122.6(4) . . ?
C00L C00T C014 120.1(4) . . ?
O002 C00U N009 123.0(4) . . ?
O002 C00U C00Z 120.4(4) . . ?
N009 C00U C00Z 116.5(3) . . ?
C00K C00V C00X 118.1(4) . . ?
C00K C00V C01F 121.5(4) . . ?
C00X C00V C01F 120.4(4) . . ?
C00D C00W C01A 116.9(4) . . ?
O005 C00X C00V 119.9(4) . . ?
O005 C00X C00R 121.0(4) . . ?
C00V C00X C00R 119.0(4) . . ?
N00A C00Y C018 119.7(4) . . ?
N00A C00Y C00J 115.7(4) . . ?
C018 C00Y C00J 124.5(4) . . ?
N00B C00Z C017 124.1(4) . . ?
N00B C00Z C00U 117.3(4) . . ?
C017 C00Z C00U 118.5(4) . . ?
C00I C010 C00E 118.5(4) . . ?
C00S C011 C00H 116.7(4) . . ?
C00S C011 C01D 121.6(4) . . ?
C00H C011 C01D 121.6(4) . . ?
C00F C012 C016 113.1(4) . . ?
C00F C012 C013 122.4(4) . . ?
C016 C012 C013 124.1(4) . . ?
C01L C013 C01G 108.7(4) . . ?
C01L C013 C012 111.6(4) . . ?
C01G C013 C012 111.2(3) . . ?
C01L C013 C01J 109.4(4) . . ?
C01G C013 C01J 109.3(4) . . ?
C012 C013 C01J 106.6(4) . . ?
C00H C014 C00T 119.3(4) . . ?
C00H C014 N007 121.9(4) . . ?
C00T C014 N007 118.6(4) . . ?
N00B C015 C01C 122.0(4) . . ?
N00B C015 C00L 118.8(4) . . ?
C01C C015 C00L 119.2(4) . . ?
C012 C016 C019 123.4(4) . . ?
C01E C017 C00Z 117.7(4) . . ?
C01A C018 C00Y 120.3(4) . . ?
C00Q C019 C016 121.0(4) . . ?
C00Q C019 C00E 118.7(4) . . ?
C016 C019 C00E 119.4(3) . . ?
C018 C01A C00W 119.4(4) . . ?
O003 C01B N007 124.4(4) . . ?
O003 C01B C00P 120.9(4) . . ?
N007 C01B C00P 114.6(4) . . ?
C01E C01C C015 119.5(4) . . ?
C011 C01D C01N 109.5(4) . . ?
C011 C01D C01M 111.2(4) . . ?
C01N C01D C01M 110.4(4) . . ?
C011 C01D C01K 111.8(4) . . ?
C01N C01D C01K 105.5(4) . . ?
C01M C01D C01K 108.3(4) . . ?
C01C C01E C017 119.4(4) . . ?
C01H C01F C01P 108.8(4) . . ?
C01H C01F C01O 106.5(4) . . ?
C01P C01F C01O 110.6(4) . . ?
C01H C01F C00V 111.2(4) . . ?
C01P C01F C00V 109.4(4) . . ?
C01O C01F C00V 110.4(4) . . ?
C01S O01I C01T 109.5(5) . . ?
C01R C01Q C01T 103.8(5) . . ?
C01S C01R C01Q 103.0(5) . . ?
O01I C01S C01R 105.6(5) . . ?
O01I C01T C01Q 107.4(5) . . ?
O6 C01U C01W 109.2(6) . . ?
O6 C01V C01X 107.8(6) . . ?

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
C00G N008 C00C O001 -2.2(5) . . . . ?
C00G N008 C00C C00D 167.2(4) . . . . ?
C00F O001 C00C N008 2.3(5) . . . . ?
C00F O001 C00C C00D -168.4(4) . . . . ?
C00Y N00A C00D C00W 1.2(6) . . . . ?
C00Y N00A C00D C00C -172.0(3) . . . . ?
N008 C00C C00D N00A -20.2(6) . . . . ?
O001 C00C C00D N00A 149.3(4) . . . . ?
N008 C00C C00D C00W 166.3(4) . . . . ?
O001 C00C C00D C00W -24.1(6) . . . . ?
C00P N006 C00E C010 -0.7(6) . . . . ?
C00P N006 C00E C019 174.8(3) . . . . ?
C00C O001 C00F C012 170.4(5) . . . . ?
C00C O001 C00F C00G -1.3(4) . . . . ?
C012 C00F C00G C00Q -1.5(7) . . . . ?
O001 C00F C00G C00Q 170.4(4) . . . . ?
C012 C00F C00G N008 -171.8(4) . . . . ?
O001 C00F C00G N008 0.1(5) . . . . ?
C00C N008 C00G C00Q -168.2(5) . . . . ?
C00C N008 C00G C00F 1.2(5) . . . . ?
C00O C00J C00K C00V 0.7(6) . . . . ?
C00Y C00J C00K C00V 179.2(4) . . . . ?
C010 C00I C00M C00P -1.5(6) . . . . ?
C00K C00J C00O C00R -1.8(6) . . . . ?
C00Y C00J C00O C00R 179.7(4) . . . . ?
C00E N006 C00P C00M -1.4(6) . . . . ?
C00E N006 C00P C01B -176.4(3) . . . . ?
C00I C00M C00P N006 2.6(6) . . . . ?
C00I C00M C00P C01B 177.3(4) . . . . ?
C00F C00G C00Q C019 0.2(6) . . . . ?
N008 C00G C00Q C019 168.5(4) . . . . ?
C00J C00O C00R C00X -0.2(6) . . . . ?
C00J C00O C00R N009 177.1(4) . . . . ?
C00U N009 C00R C00O 137.9(5) . . . . ?
C00U N009 C00R C00X -44.8(6) . . . . ?
C00T C00L C00S C011 -0.4(6) . . . . ?
C015 C00L C00S C011 179.1(4) . . . . ?
C00S C00L C00T C014 -2.9(6) . . . . ?
C015 C00L C00T C014 177.6(4) . . . . ?
C00R N009 C00U O002 1.9(8) . . . . ?
C00R N009 C00U C00Z 176.8(4) . . . . ?
C00J C00K C00V C00X 2.3(6) . . . . ?
C00J C00K C00V C01F -178.9(4) . . . . ?
N00A C00D C00W C01A 1.0(6) . . . . ?
C00C C00D C00W C01A 173.8(4) . . . . ?
C00K C00V C00X O005 179.3(4) . . . . ?
C01F C00V C00X O005 0.5(6) . . . . ?
C00K C00V C00X C00R -4.2(6) . . . . ?
C01F C00V C00X C00R 177.0(4) . . . . ?
C00O C00R C00X O005 179.7(4) . . . . ?
N009 C00R C00X O005 2.4(6) . . . . ?
C00O C00R C00X C00V 3.3(6) . . . . ?
N009 C00R C00X C00V -174.0(4) . . . . ?
C00D N00A C00Y C018 -1.7(6) . . . . ?
C00D N00A C00Y C00J 173.8(3) . . . . ?
C00O C00J C00Y N00A -3.6(5) . . . . ?
C00K C00J C00Y N00A 178.0(4) . . . . ?
C00O C00J C00Y C018 171.7(4) . . . . ?
C00K C00J C00Y C018 -6.7(6) . . . . ?
C015 N00B C00Z C017 1.7(7) . . . . ?
C015 N00B C00Z C00U -174.0(4) . . . . ?
O002 C00U C00Z N00B -174.7(4) . . . . ?
N009 C00U C00Z N00B 10.3(6) . . . . ?
O002 C00U C00Z C017 9.4(7) . . . . ?
N009 C00U C00Z C017 -165.6(4) . . . . ?
C00M C00I C010 C00E -0.4(6) . . . . ?
N006 C00E C010 C00I 1.6(6) . . . . ?
C019 C00E C010 C00I -173.6(4) . . . . ?
C00L C00S C011 C00H 4.1(6) . . . . ?
C00L C00S C011 C01D -172.4(4) . . . . ?
O004 C00H C011 C00S 179.9(4) . . . . ?
C014 C00H C011 C00S -4.5(6) . . . . ?
O004 C00H C011 C01D -3.7(6) . . . . ?
C014 C00H C011 C01D 172.0(4) . . . . ?
C00G C00F C012 C016 -0.1(7) . . . . ?
O001 C00F C012 C016 -170.4(4) . . . . ?
C00G C00F C012 C013 172.9(4) . . . . ?
O001 C00F C012 C013 2.6(7) . . . . ?
C00F C012 C013 C01L 174.9(4) . . . . ?
C016 C012 C013 C01L -13.0(6) . . . . ?
C00F C012 C013 C01G 53.3(6) . . . . ?
C016 C012 C013 C01G -134.5(5) . . . . ?
C00F C012 C013 C01J -65.8(5) . . . . ?
C016 C012 C013 C01J 106.4(5) . . . . ?
O004 C00H C014 C00T 176.9(4) . . . . ?
C011 C00H C014 C00T 1.4(6) . . . . ?
O004 C00H C014 N007 1.1(6) . . . . ?
C011 C00H C014 N007 -174.4(4) . . . . ?
C00L C00T C014 C00H 2.5(6) . . . . ?
C00L C00T C014 N007 178.4(4) . . . . ?
C01B N007 C014 C00H -40.6(6) . . . . ?
C01B N007 C014 C00T 143.6(4) . . . . ?
C00Z N00B C015 C01C -1.1(7) . . . . ?
C00Z N00B C015 C00L 176.1(4) . . . . ?
C00T C00L C015 N00B 51.9(6) . . . . ?
C00S C00L C015 N00B -127.6(5) . . . . ?
C00T C00L C015 C01C -130.8(5) . . . . ?
C00S C00L C015 C01C 49.7(6) . . . . ?
C00F C012 C016 C019 3.0(6) . . . . ?
C013 C012 C016 C019 -169.9(4) . . . . ?
N00B C00Z C017 C01E -1.1(7) . . . . ?
C00U C00Z C017 C01E 174.5(4) . . . . ?
N00A C00Y C018 C01A 0.0(6) . . . . ?
C00J C00Y C018 C01A -175.2(4) . . . . ?
C00G C00Q C019 C016 2.5(6) . . . . ?
C00G C00Q C019 C00E -167.2(4) . . . . ?
C012 C016 C019 C00Q -4.4(7) . . . . ?
C012 C016 C019 C00E 165.3(4) . . . . ?
N006 C00E C019 C00Q 34.3(5) . . . . ?
C010 C00E C019 C00Q -150.1(4) . . . . ?
N006 C00E C019 C016 -135.6(4) . . . . ?
C010 C00E C019 C016 40.0(6) . . . . ?
C00Y C018 C01A C00W 2.3(6) . . . . ?
C00D C00W C01A C018 -2.7(6) . . . . ?
C014 N007 C01B O003 -3.5(7) . . . . ?
C014 N007 C01B C00P 174.2(4) . . . . ?
N006 C00P C01B O003 -179.4(4) . . . . ?
C00M C00P C01B O003 5.4(6) . . . . ?
N006 C00P C01B N007 2.7(5) . . . . ?
C00M C00P C01B N007 -172.4(4) . . . . ?
N00B C015 C01C C01E 0.1(7) . . . . ?
C00L C015 C01C C01E -177.2(4) . . . . ?
C00S C011 C01D C01N 116.1(5) . . . . ?
C00H C011 C01D C01N -60.1(6) . . . . ?
C00S C011 C01D C01M -121.6(5) . . . . ?
C00H C011 C01D C01M 62.1(5) . . . . ?
C00S C011 C01D C01K -0.5(6) . . . . ?
C00H C011 C01D C01K -176.8(4) . . . . ?
C015 C01C C01E C017 0.6(7) . . . . ?
C00Z C017 C01E C01C -0.1(7) . . . . ?
C00K C00V C01F C01H 7.8(6) . . . . ?
C00X C00V C01F C01H -173.4(4) . . . . ?
C00K C00V C01F C01P -112.3(5) . . . . ?
C00X C00V C01F C01P 66.5(6) . . . . ?
C00K C00V C01F C01O 125.8(5) . . . . ?
C00X C00V C01F C01O -55.4(5) . . . . ?
C01T C01Q C01R C01S -20.9(6) . . . . ?
C01T O01I C01S C01R -32.0(7) . . . . ?
C01Q C01R C01S O01I 32.4(6) . . . . ?
C01S O01I C01T C01Q 18.0(7) . . . . ?
C01R C01Q C01T O01I 3.2(6) . . . . ?
C01V O6 C01U C01W -170.3(6) . . . . ?
C01U O6 C01V C01X 177.7(6) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.091



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_h194_b_a
_database_code_depnum_ccdc_archive 'CCDC 2307869'
loop_
_audit_author_name
_audit_author_address
'Yuya Hokimoto'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C96 H96 N12 O12 2+), (C F3 S O3 -)2, (C H Cl3)6, (C H4 O)2'
_chemical_formula_sum            'C106 H110 Cl18 F6 N12 O20 S2 Zn'
_chemical_formula_weight         2753.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   16.0885(5)
_cell_length_b                   20.1668(6)
_cell_length_c                   21.6212(7)
_cell_angle_alpha                103.611(2)
_cell_angle_beta                 101.577(2)
_cell_angle_gamma                109.328(2)
_cell_volume                     6129.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.265
_cell_measurement_theta_max      21.317

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.705
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;    
 SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode X-ray tube'
_diffrn_radiation_monochromator  'multilayered confocal mirror'
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            358657
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             28126
_reflns_number_gt                19812
_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       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX3 (Bruker Nano, 2019)'
_computing_data_reduction        'APEX3 (Bruker Nano, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_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)+(0.1452P)²+42.3155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28126
_refine_ls_number_parameters     1605
_refine_ls_number_restraints     321
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.3074
_refine_ls_wR_factor_gt          0.2609
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT971_h194_b_a            
;
PROBLEM: Check Calcd Resid. Dens.  0.97Ang From S3              3.68 eA-3  
RESPONSE: Triflate anion and chloroform solvent molecules
were disordered in the crystal. Here, the presence 
of a disordered triflate anion with low occupancy is suggested,
but further analysis was difficult. 
;
# end Validation Reply Form

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 0.48994(4) 0.69707(3) 0.26246(3) 0.02385(15) Uani 1 1 d . . . . .
O00D O 0.6532(2) 0.42964(18) 0.24002(19) 0.0240(7) Uani 1 1 d . . . . .
H108 H 0.601611 0.407848 0.210359 0.036 Uiso 1 1 calc R U . . .
O00F O 0.4921(3) 0.37396(19) 0.13107(18) 0.0244(7) Uani 1 1 d . . . . .
H106 H 0.508674 0.374978 0.096731 0.037 Uiso 1 1 calc R U . . .
O00H O 0.5555(2) 0.62652(19) 0.25261(19) 0.0255(8) Uani 1 1 d . . . . .
O00I O 0.5460(3) 0.40245(19) 0.03369(18) 0.0265(8) Uani 1 1 d . . . . .
O00L O 0.4354(3) 0.7786(2) 0.26633(19) 0.0275(8) Uani 1 1 d . . . . .
O00N O 0.2296(3) 0.8344(2) 0.3772(2) 0.0310(8) Uani 1 1 d . . . . .
H107 H 0.265197 0.878090 0.401172 0.046 Uiso 1 1 calc R U . . .
O00O O 0.3620(3) 0.9580(2) 0.4466(2) 0.0327(9) Uani 1 1 d . . . . .
O00R O 0.2171(3) 0.8892(2) 0.2646(2) 0.0369(9) Uani 1 1 d . . . . .
H109 H 0.222822 0.864834 0.290575 0.055 Uiso 1 1 calc R U . . .
O00T O 0.6109(3) 0.7771(2) 0.3353(2) 0.0376(10) Uani 1 1 d . . . . .
O00U O 0.8826(3) 0.9578(2) 0.2920(3) 0.0391(10) Uani 1 1 d . . . . .
O1 O 0.7571(3) 0.9315(2) 0.1128(3) 0.0447(12) Uani 1 1 d . . . . .
N010 N 0.6642(3) 0.5924(2) 0.0548(2) 0.0212(8) Uani 1 1 d . . . . .
N011 N 0.3427(3) 0.6312(2) 0.2045(2) 0.0244(9) Uani 1 1 d . . . . .
N012 N 0.4569(3) 0.6315(2) 0.3371(2) 0.0196(8) Uani 1 1 d . . . . .
N013 N 0.5372(3) 0.5081(2) 0.0952(2) 0.0235(9) Uani 1 1 d . . . . .
H44 H 0.563915 0.556826 0.107030 0.028 Uiso 1 1 calc R U . . .
N014 N 0.6086(3) 0.5471(2) 0.2864(2) 0.0219(8) Uani 1 1 d . . . . .
H30 H 0.599892 0.513701 0.306955 0.026 Uiso 1 1 calc R U . . .
N016 N 0.8190(3) 0.7610(3) 0.2427(3) 0.0367(12) Uani 1 1 d . . . . .
O8 O 0.5370(4) 0.7265(3) 0.1855(3) 0.0551(15) Uani 1 1 d . . . . .
N019 N 0.4236(3) 0.8824(2) 0.3926(2) 0.0254(9) Uani 1 1 d . . . . .
H1 H 0.466954 0.884155 0.373096 0.031 Uiso 1 1 calc R U . . .
C120 C 0.7255(3) 0.6249(3) 0.2483(2) 0.0194(9) Uani 1 1 d . . . . .
H105 H 0.708542 0.665296 0.263322 0.023 Uiso 1 1 calc R U . . .
N01C N 0.3069(3) 0.7994(3) 0.2263(2) 0.0295(10) Uani 1 1 d . . . . .
H59 H 0.246137 0.778439 0.211016 0.035 Uiso 1 1 calc R U . . .
N01D N 0.5607(3) 0.9982(3) 0.3915(3) 0.0302(10) Uani 1 1 d . . . . .
C01F C 0.5736(3) 0.4715(3) 0.0556(2) 0.0215(9) Uani 1 1 d . . . . .
C01G C 0.7107(4) 0.4933(3) 0.0134(2) 0.0242(10) Uani 1 1 d . . . . .
H45 H 0.699309 0.441955 0.002713 0.029 Uiso 1 1 calc R U . . .
C01H C 0.6786(3) 0.5564(3) 0.2539(2) 0.0194(9) Uani 1 1 d . . . . .
C01I C 0.6528(3) 0.5214(3) 0.0400(2) 0.0211(9) Uani 1 1 d . . . . .
C01L C 0.7979(3) 0.6339(3) 0.2205(2) 0.0209(9) Uani 1 1 d . . . . .
C01M C 0.7018(3) 0.4962(3) 0.2319(2) 0.0196(9) Uani 1 1 d . . . . .
C01O C 0.8170(4) 0.7736(3) 0.0500(3) 0.0245(10) Uani 1 1 d . . . . .
H46 H 0.860507 0.759057 0.032793 0.029 Uiso 1 1 calc R U . . .
C01Q C 0.4419(3) 0.4162(3) 0.1393(2) 0.0222(9) Uani 1 1 d . . . . .
C01R C 0.4626(3) 0.4813(3) 0.1214(2) 0.0222(9) Uani 1 1 d . . . . .
C01S C 0.3775(3) 0.5770(3) 0.4072(3) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.336944 0.577001 0.433662 0.028 Uiso 1 1 calc R U . . .
C01T C 0.4152(4) 0.5243(3) 0.4004(3) 0.0246(10) Uani 1 1 d . . . . .
H19 H 0.400047 0.487222 0.421249 0.030 Uiso 1 1 calc R U . . .
C01U C 0.3578(3) 0.6865(3) 0.3817(2) 0.0212(9) Uani 1 1 d . . . . .
C01V C 0.5554(3) 0.5861(3) 0.2876(3) 0.0226(10) Uani 1 1 d . . . . .
C01W C 0.4941(3) 0.5803(3) 0.3321(3) 0.0211(9) Uani 1 1 d . . . . .
C01X C 0.4755(3) 0.5265(3) 0.3626(3) 0.0229(10) Uani 1 1 d . . . . .
H20 H 0.503470 0.491630 0.357814 0.027 Uiso 1 1 calc R U . . .
C01Y C 0.4160(4) 0.5272(3) 0.1349(3) 0.0237(10) Uani 1 1 d . . . . .
H60 H 0.430622 0.571122 0.122849 0.028 Uiso 1 1 calc R U . . .
C01Z C 0.3677(4) 0.8103(3) 0.3907(3) 0.0238(10) Uani 1 1 d . . . . .
C021 C 0.7353(4) 0.6402(3) 0.0425(3) 0.0258(10) Uani 1 1 d . . . . .
C022 C 0.3484(4) 0.5093(3) 0.1659(3) 0.0249(10) Uani 1 1 d . . . . .
C024 C 0.2211(3) 0.7146(3) 0.3825(2) 0.0227(10) Uani 1 1 d . . . . .
C025 C 0.2968(4) 0.5568(3) 0.1800(3) 0.0257(10) Uani 1 1 d . . . . .
C026 C 0.8297(4) 0.8482(3) 0.0647(3) 0.0264(10) Uani 1 1 d . . . . .
C027 C 0.8223(3) 0.5738(3) 0.2002(3) 0.0230(10) Uani 1 1 d . . . . .
H31 H 0.871827 0.580270 0.181497 0.028 Uiso 1 1 calc R U . . .
C029 C 0.2732(4) 0.7875(3) 0.3847(3) 0.0252(10) Uani 1 1 d . . . . .
C02B C 0.9282(4) 0.7267(3) 0.1971(3) 0.0255(10) Uani 1 1 d . . . . .
H32 H 0.947191 0.688767 0.178217 0.031 Uiso 1 1 calc R U . . .
C02C C 0.7770(3) 0.5047(3) 0.2062(2) 0.0202(9) Uani 1 1 d . . . . .
C02D C 0.3269(4) 0.4438(3) 0.1825(3) 0.0250(10) Uani 1 1 d . . . . .
H61 H 0.279746 0.431396 0.203184 0.030 Uiso 1 1 calc R U . . .
C02E C 0.8095(4) 0.4410(3) 0.1876(3) 0.0237(10) Uani 1 1 d . . . . .
C02F C 0.2934(4) 0.6739(3) 0.2129(3) 0.0267(11) Uani 1 1 d . . . . .
C02G C 0.7855(4) 0.5426(3) 0.0031(3) 0.0309(12) Uani 1 1 d . . . . .
H47 H 0.827924 0.526026 -0.013696 0.037 Uiso 1 1 calc R U . . .
C02H C 0.7436(4) 0.7182(3) 0.0591(3) 0.0298(11) Uani 1 1 d . . . . .
C02I C 0.3721(4) 0.3962(3) 0.1699(2) 0.0231(10) Uani 1 1 d . . . . .
C02K C 0.2005(4) 0.5241(3) 0.1654(3) 0.0312(12) Uani 1 1 d . . . . .
H62 H 0.169022 0.471579 0.147650 0.037 Uiso 1 1 calc R U . . .
C02N C 0.7346(4) 0.3751(3) 0.1303(3) 0.0312(12) Uani 1 1 d . . . . .
H33 H 0.677926 0.358424 0.142950 0.047 Uiso 1 1 calc R U . . .
H34 H 0.722239 0.390081 0.090578 0.047 Uiso 1 1 calc R U . . .
H35 H 0.755425 0.334384 0.120369 0.047 Uiso 1 1 calc R U . . .
C02O C 0.1197(4) 0.6908(3) 0.3829(3) 0.0275(11) Uani 1 1 d . . . . .
N22 N 0.5795(4) 0.9567(3) 0.1805(5) 0.066(2) Uani 1 1 d . . . . .
C02Q C 0.3512(4) 0.7557(3) 0.2375(3) 0.0280(11) Uani 1 1 d . . . . .
C02R C 0.4295(4) 0.3223(3) 0.2354(3) 0.0308(12) Uani 1 1 d . . . . .
H63 H 0.454708 0.365283 0.276280 0.046 Uiso 1 1 calc R U . . .
H64 H 0.409955 0.276406 0.246807 0.046 Uiso 1 1 calc R U . . .
H65 H 0.477122 0.323496 0.213143 0.046 Uiso 1 1 calc R U . . .
C02S C 0.3463(4) 0.3247(3) 0.1886(3) 0.0270(11) Uani 1 1 d . . . . .
C02V C 0.4984(4) 1.0847(3) 0.4386(3) 0.0327(12) Uani 1 1 d . . . . .
H2 H 0.452016 1.093406 0.456370 0.039 Uiso 1 1 calc R U . . .
C02W C 0.9778(4) 0.8002(3) 0.2033(3) 0.0292(11) Uani 1 1 d . . . . .
H36 H 1.031641 0.813320 0.189272 0.035 Uiso 1 1 calc R U . . .
C02X C 0.3498(4) 0.8769(3) 0.2371(3) 0.0334(12) Uani 1 1 d . . . . .
C02Z C 0.5706(5) 1.1425(3) 0.4340(3) 0.0387(14) Uani 1 1 d . . . . .
H3 H 0.574601 1.192048 0.448609 0.046 Uiso 1 1 calc R U . . .
C030 C 0.9475(4) 0.8545(3) 0.2303(3) 0.0326(12) Uani 1 1 d . . . . .
H37 H 0.980989 0.905409 0.236665 0.039 Uiso 1 1 calc R U . . .
C031 C 0.1517(4) 0.5673(3) 0.1764(3) 0.0340(12) Uani 1 1 d . . . . .
H66 H 0.086671 0.545162 0.167670 0.041 Uiso 1 1 calc R U . . .
N21 N 0.7468(4) 0.8692(3) 0.2832(5) 0.066(2) Uani 1 1 d . . . . .
C035 C 0.7633(4) 0.8636(3) 0.0907(4) 0.0365(13) Uani 1 1 d . . . . .
C036 C 0.6315(4) 1.0546(3) 0.3881(3) 0.0368(13) Uani 1 1 d . . . . .
C037 C 0.8668(4) 0.8315(3) 0.2476(4) 0.0380(14) Uani 1 1 d . . . . .
C038 C 0.0591(4) 0.6966(4) 0.3207(3) 0.0361(13) Uani 1 1 d . . . . .
H21 H 0.083919 0.747562 0.319665 0.054 Uiso 1 1 calc R U . . .
H22 H 0.059285 0.662345 0.280245 0.054 Uiso 1 1 calc R U . . .
H23 H -0.004416 0.683421 0.322818 0.054 Uiso 1 1 calc R U . . .
C03A C 0.0787(4) 0.6112(3) 0.3825(3) 0.0331(12) Uani 1 1 d . . . . .
H24 H 0.080687 0.577709 0.342276 0.050 Uiso 1 1 calc R U . . .
H25 H 0.114573 0.606230 0.422206 0.050 Uiso 1 1 calc R U . . .
H26 H 0.014428 0.598106 0.382620 0.050 Uiso 1 1 calc R U . . .
C03B C 0.8974(4) 0.4661(3) 0.1666(3) 0.0365(13) Uani 1 1 d . . . . .
H38 H 0.946324 0.508491 0.202992 0.055 Uiso 1 1 calc R U . . .
H39 H 0.917600 0.424986 0.156524 0.055 Uiso 1 1 calc R U . . .
H40 H 0.884415 0.480683 0.126733 0.055 Uiso 1 1 calc R U . . .
C03C C 0.3328(4) 0.9951(3) 0.2565(3) 0.0403(15) Uani 1 1 d . . . . .
C03E C 0.9068(5) 0.9070(3) 0.0523(3) 0.0368(13) Uani 1 1 d . . . . .
C03F C 0.6368(5) 1.1274(3) 0.4079(4) 0.0392(14) Uani 1 1 d . . . . .
H4 H 0.685752 1.166476 0.403599 0.047 Uiso 1 1 calc R U . . .
C03G C 0.9504(5) 1.1268(3) 0.3536(4) 0.0411(15) Uani 1 1 d . . . . .
C03H C 0.8304(5) 0.9939(3) 0.3167(4) 0.0414(15) Uani 1 1 d . . . . .
C03J C 0.5542(5) 1.0095(3) 0.2104(4) 0.0489(18) Uani 1 1 d . . . . .
C03L C 0.4679(4) 0.9805(3) 0.2283(4) 0.0396(14) Uani 1 1 d . . . . .
C03M C 0.3069(5) 0.2575(3) 0.1247(3) 0.0400(14) Uani 1 1 d . . . . .
H67 H 0.253655 0.259129 0.094745 0.060 Uiso 1 1 calc R U . . .
H68 H 0.354522 0.258773 0.102450 0.060 Uiso 1 1 calc R U . . .
H69 H 0.287355 0.211684 0.136114 0.060 Uiso 1 1 calc R U . . .
C03N C 0.9576(4) 0.9755(4) 0.1150(3) 0.0422(15) Uani 1 1 d . . . . .
H48 H 0.913546 0.995575 0.127917 0.063 Uiso 1 1 calc R U . . .
H49 H 0.986295 0.961462 0.151463 0.063 Uiso 1 1 calc R U . . .
H50 H 1.005528 1.013361 0.105790 0.063 Uiso 1 1 calc R U . . .
C03O C 0.6064(5) 1.0847(3) 0.2231(4) 0.0482(17) Uani 1 1 d . . . . .
H74 H 0.587695 1.121479 0.244872 0.058 Uiso 1 1 calc R U . . .
C03P C 0.8279(5) 0.8841(3) 0.2741(5) 0.052(2) Uani 1 1 d . . . . .
C03R C 0.7473(5) 0.9396(3) 0.3110(5) 0.059(2) Uani 1 1 d . . . . .
C03X C 0.9671(5) 1.1216(3) 0.2859(4) 0.0467(17) Uani 1 1 d . . . . .
H5 H 0.960026 1.070935 0.263544 0.070 Uiso 1 1 calc R U . . .
H6 H 0.922174 1.134107 0.258259 0.070 Uiso 1 1 calc R U . . .
H7 H 1.029850 1.156570 0.292406 0.070 Uiso 1 1 calc R U . . .
C03Y C 0.6908(5) 0.8109(4) 0.1009(6) 0.072(3) Uani 1 1 d . . . . .
N20 N 0.6386(5) 0.8462(3) 0.1287(7) 0.117(5) Uani 1 1 d . . . . .
C040 C 0.1865(5) 1.0092(4) 0.2127(4) 0.0512(18) Uani 1 1 d . . . . .
H75 H 0.150992 1.039880 0.220091 0.077 Uiso 1 1 calc R U . . .
H76 H 0.198845 1.006653 0.169748 0.077 Uiso 1 1 calc R U . . .
H77 H 0.151086 0.958974 0.212098 0.077 Uiso 1 1 calc R U . . .
C041 C 0.6849(5) 1.1050(4) 0.2039(5) 0.058(2) Uani 1 1 d . . . . .
H78 H 0.720748 1.156016 0.212212 0.069 Uiso 1 1 calc R U . . .
C042 C 0.2769(5) 1.0432(4) 0.2681(4) 0.052(2) Uani 1 1 d . . . . .
C043 C 0.6792(5) 0.9575(4) 0.3326(5) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.621192 0.920348 0.327641 0.071 Uiso 1 1 calc R U . . .
C045 C 0.6789(5) 0.7368(4) 0.0843(6) 0.073(3) Uani 1 1 d . . . . .
H51 H 0.628396 0.700456 0.090080 0.088 Uiso 1 1 calc R U . . .
C047 C 0.9613(6) 1.2054(4) 0.3885(5) 0.066(3) Uani 1 1 d . . . . .
H9 H 1.022845 1.240651 0.392794 0.099 Uiso 1 1 calc R U . . .
H10 H 0.914059 1.216875 0.362220 0.099 Uiso 1 1 calc R U . . .
H11 H 0.954099 1.209230 0.432987 0.099 Uiso 1 1 calc R U . . .
C049 C 0.6804(5) 0.9151(4) 0.1343(7) 0.082(4) Uani 1 1 d . . . . .
C04A C 0.6572(5) 0.9772(4) 0.1637(6) 0.073(3) Uani 1 1 d . . . . .
C04C C 0.8616(8) 0.9313(5) -0.0026(4) 0.094(4) Uani 1 1 d . . . . .
H52 H 0.816979 0.949957 0.011271 0.141 Uiso 1 1 calc R U . . .
H53 H 0.909257 0.970702 -0.010455 0.141 Uiso 1 1 calc R U . . .
H54 H 0.829674 0.888696 -0.043873 0.141 Uiso 1 1 calc R U . . .
C04D C 0.7119(5) 1.0509(4) 0.1723(5) 0.066(3) Uani 1 1 d . . . . .
H79 H 0.764863 1.063363 0.157250 0.080 Uiso 1 1 calc R U . . .
C04F C 1.0263(6) 1.1104(5) 0.3969(5) 0.069(2) Uani 1 1 d . . . . .
H12 H 1.020595 1.059926 0.375322 0.104 Uiso 1 1 calc R U . . .
H13 H 1.087528 1.146236 0.401324 0.104 Uiso 1 1 calc R U . . .
H14 H 1.018412 1.114775 0.441264 0.104 Uiso 1 1 calc R U . . .
C04G C 0.3287(6) 1.1231(4) 0.2689(7) 0.087(4) Uani 1 1 d . . . . .
H80 H 0.387912 1.146595 0.304540 0.131 Uiso 1 1 calc R U . . .
H81 H 0.340033 1.121531 0.225752 0.131 Uiso 1 1 calc R U . . .
H82 H 0.291196 1.151991 0.276794 0.131 Uiso 1 1 calc R U . . .
C04J C 0.9761(9) 0.8778(4) 0.0339(8) 0.112(6) Uani 1 1 d . . . . .
H55 H 1.024769 0.916580 0.026258 0.169 Uiso 1 1 calc R U . . .
H56 H 1.003615 0.863126 0.070411 0.169 Uiso 1 1 calc R U . . .
H57 H 0.945289 0.834504 -0.006823 0.169 Uiso 1 1 calc R U . . .
S2 S 0.71485(9) 0.54233(7) 0.45154(6) 0.0249(3) Uani 1 1 d D . . . .
F4 F 0.8927(3) 0.6254(2) 0.49316(18) 0.0442(9) Uani 1 1 d D . . . .
F5 F 0.8575(3) 0.5103(2) 0.4408(2) 0.0467(9) Uani 1 1 d D . . . .
O5 O 0.6975(3) 0.6084(2) 0.4521(2) 0.0328(9) Uani 1 1 d D . . . .
F6 F 0.8331(2) 0.5824(2) 0.38630(17) 0.0410(8) Uani 1 1 d D . . . .
O6 O 0.6579(3) 0.4794(2) 0.39244(19) 0.0289(8) Uani 1 1 d D . . . .
O7 O 0.7234(3) 0.5272(3) 0.5136(2) 0.0387(10) Uani 1 1 d D . . . .
C52 C 0.8308(4) 0.5664(3) 0.4428(3) 0.0294(11) Uani 1 1 d D . . . .
C50 C 0.1153(4) 0.7415(3) 0.4466(3) 0.0339(12) Uani 1 1 d . . . . .
H27 H 0.141403 0.793408 0.448079 0.051 Uiso 1 1 calc R U . . .
H28 H 0.050789 0.727655 0.446386 0.051 Uiso 1 1 calc R U . . .
H29 H 0.150934 0.735779 0.485971 0.051 Uiso 1 1 calc R U . . .
C53 C 0.8337(4) 0.4173(3) 0.2492(3) 0.0332(12) Uani 1 1 d . . . . .
H41 H 0.881928 0.460118 0.285704 0.050 Uiso 1 1 calc R U . . .
H42 H 0.778468 0.398982 0.263119 0.050 Uiso 1 1 calc R U . . .
H43 H 0.856205 0.377795 0.237926 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3989(3) 0.6304(3) 0.3751(2) 0.0204(9) Uani 1 1 d . . . . .
C54 C 0.2650(3) 0.6657(3) 0.3801(2) 0.0232(10) Uani 1 1 d . . . . .
H15 H 0.230711 0.616089 0.377348 0.028 Uiso 1 1 calc R U . . .
C55 C 0.4100(3) 0.7599(3) 0.3894(2) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.474075 0.775778 0.393867 0.027 Uiso 1 1 calc R U . . .
C57 C 0.8502(4) 0.7093(3) 0.2189(3) 0.0244(10) Uani 1 1 d . . . . .
C61 C 0.4204(4) 0.9487(3) 0.4198(3) 0.0277(11) Uani 1 1 d . . . . .
C58 C 0.7005(5) 1.0328(3) 0.3617(4) 0.0420(15) Uani 1 1 d . . . . .
C65 C 0.4175(4) 1.0233(3) 0.2436(4) 0.0459(17) Uani 1 1 d . . . . .
H83 H 0.441549 1.073788 0.245454 0.055 Uiso 1 1 calc R U . . .
C64 C 0.3000(4) 0.9211(3) 0.2540(3) 0.0342(12) Uani 1 1 d . . . . .
C67 C 0.1990(4) 0.6446(3) 0.2008(3) 0.0324(12) Uani 1 1 d . . . . .
H70 H 0.166876 0.676065 0.208730 0.039 Uiso 1 1 calc R U . . .
C62 C 0.4966(4) 1.0136(3) 0.4163(3) 0.0301(11) Uani 1 1 d . . . . .
C59 C 0.7866(4) 1.0861(3) 0.3675(3) 0.0374(13) Uani 1 1 d . . . . .
H17 H 0.798578 1.136973 0.387623 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8559(5) 1.0696(3) 0.3456(3) 0.0388(14) Uani 1 1 d . . . . .
C63 C 0.2560(6) 1.0474(5) 0.3357(4) 0.066(3) Uani 1 1 d . . . . .
H84 H 0.314287 1.069377 0.372139 0.100 Uiso 1 1 calc R U . . .
H85 H 0.220481 1.078168 0.342565 0.100 Uiso 1 1 calc R U . . .
H86 H 0.220104 0.997193 0.335028 0.100 Uiso 1 1 calc R U . . .
C66 C 0.4322(4) 0.9062(3) 0.2244(3) 0.0359(13) Uani 1 1 d . . . . .
H87 H 0.464784 0.875801 0.213118 0.043 Uiso 1 1 calc R U . . .
C68 C 0.7979(4) 0.6165(3) 0.0174(3) 0.0332(12) Uani 1 1 d . . . . .
H58 H 0.848747 0.650962 0.010163 0.040 Uiso 1 1 calc R U . . .
C76 C 0.2720(5) 0.3179(4) 0.2246(4) 0.0468(17) Uani 1 1 d . . . . .
H71 H 0.295595 0.360460 0.265748 0.070 Uiso 1 1 calc R U . . .
H72 H 0.216373 0.317275 0.195380 0.070 Uiso 1 1 calc R U . . .
H73 H 0.256619 0.271783 0.235629 0.070 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1504(7) 0.4572(5) 0.2892(5) 0.040(2) Uani 0.772(6) 1 d D . P A 1
Cl5 Cl 0.0294(7) 0.4128(6) 0.3677(5) 0.0510(18) Uani 0.772(6) 1 d D . P A 1
Cl9 Cl 0.0881(2) 0.30939(13) 0.29611(17) 0.0705(11) Uani 0.772(6) 1 d D . P A 1
C101 C 0.1206(8) 0.4030(6) 0.3414(6) 0.035(3) Uani 0.772(6) 1 d D . P A 1
H88 H 0.175442 0.418779 0.381150 0.042 Uiso 0.772(6) 1 calc R U P A 1
S3 S 0.93246(13) 0.30818(10) -0.07118(9) 0.0478(4) Uani 1 1 d D . . . .
Cl13 Cl -0.0310(4) 0.1576(2) 0.1224(2) 0.107(2) Uani 0.687(5) 1 d D . P B 1
Cl14 Cl -0.1432(4) 0.2385(3) 0.1377(3) 0.1074(19) Uani 0.687(5) 1 d D . P B 1
F7 F 0.8588(4) 0.4018(3) -0.0358(2) 0.0622(13) Uani 1 1 d D . . . .
F8 F 0.9865(3) 0.4227(2) 0.0355(2) 0.0627(12) Uani 1 1 d D . . . .
O16 O 0.9881(3) 0.2797(3) -0.0323(3) 0.0467(11) Uani 1 1 d D . . . .
F9 F 0.8618(4) 0.3309(3) 0.0248(3) 0.0705(14) Uani 1 1 d D . . . .
O17 O 0.9812(4) 0.3592(3) -0.1030(3) 0.0603(14) Uani 1 1 d D . . . .
O18 O 0.8467(4) 0.2549(3) -0.1152(3) 0.0566(14) Uani 1 1 d D . . . .
Cl15 Cl 0.0366(4) 0.3041(3) 0.1243(3) 0.145(3) Uani 0.687(5) 1 d D . P B 1
C103 C 0.9080(5) 0.3695(4) -0.0097(4) 0.0531(18) Uani 1 1 d D . . . .
C105 C -0.0654(10) 0.2217(8) 0.0994(7) 0.093(6) Uani 0.687(5) 1 d D . P B 1
H89 H -0.093531 0.204109 0.049799 0.112 Uiso 0.687(5) 1 calc R U P B 1
Cl16 Cl 0.40724(14) 0.73201(10) 0.68002(9) 0.0556(5) Uani 1 1 d D . . . .
Cl17 Cl 0.21203(15) 0.69903(12) 0.64650(11) 0.0577(5) Uani 1 1 d D . . . .
Cl18 Cl 0.29254(12) 0.66242(8) 0.54286(8) 0.0410(3) Uani 1 1 d D . . . .
C106 C 0.2975(4) 0.6696(3) 0.6263(3) 0.0352(13) Uani 1 1 d D . . . .
H95 H 0.285341 0.619518 0.631410 0.042 Uiso 1 1 calc R U . . .
Cl25 Cl 0.52815(16) 0.63889(13) 0.57802(10) 0.0608(5) Uani 1 1 d D . . . .
Cl26 Cl 0.58611(19) 0.75473(11) 0.52024(11) 0.0677(6) Uani 1 1 d D . . . .
Cl27 Cl 0.72282(19) 0.72419(19) 0.60940(13) 0.0943(9) Uani 1 1 d D . . . .
C111 C 0.6151(5) 0.6880(4) 0.5483(3) 0.0436(15) Uani 1 1 d D . . . .
H96 H 0.617271 0.651618 0.508929 0.052 Uiso 1 1 calc R U . . .
Cl28 Cl 0.2373(4) 0.0847(2) 0.4966(2) 0.1434(17) Uani 1 1 d D . . . .
Cl29 Cl 0.0749(6) 0.0304(3) 0.5342(3) 0.203(3) Uani 1 1 d D . . . .
Cl30 Cl 0.1006(5) -0.0617(3) 0.4191(4) 0.201(3) Uani 1 1 d D . . . .
C112 C 0.1554(10) -0.0032(9) 0.5023(7) 0.238(16) Uani 1 1 d D . . . .
H90 H 0.185842 -0.025496 0.531684 0.286 Uiso 1 1 calc R U . . .
Cl31 Cl 0.5497(7) 0.2064(5) 0.1473(5) 0.082(3) Uani 0.423(8) 1 d D . P C 1
Cl32 Cl 0.4400(7) 0.1716(7) 0.0172(4) 0.133(4) Uani 0.423(8) 1 d D . P C 1
Cl33 Cl 0.3891(9) 0.0827(10) 0.1092(7) 0.268(12) Uani 0.423(8) 1 d D . P C 1
C113 C 0.4783(12) 0.1285(11) 0.0721(7) 0.112(13) Uani 0.423(8) 1 d D . P C 1
H91 H 0.510710 0.097153 0.054508 0.134 Uiso 0.423(8) 1 calc R U P C 1
O19 O 0.2786(4) 0.2749(3) 0.5994(3) 0.0504(12) Uani 1 1 d . . . . .
H101 H 0.288109 0.309676 0.583135 0.076 Uiso 1 1 calc R U . . .
C114 C 0.1833(6) 0.2399(4) 0.5902(4) 0.060(2) Uani 1 1 d . . . . .
H102 H 0.172345 0.199719 0.609617 0.090 Uiso 1 1 calc R U . . .
H103 H 0.149675 0.219383 0.542331 0.090 Uiso 1 1 calc R U . . .
H104 H 0.161621 0.276357 0.612229 0.090 Uiso 1 1 calc R U . . .
O20 O -0.3974(8) 0.2956(9) -0.0626(4) 0.245(10) Uani 1 1 d . . . . .
H97 H -0.341198 0.309330 -0.060104 0.367 Uiso 1 1 calc R U . . .
C115 C -0.4491(8) 0.2257(6) -0.1146(6) 0.085(3) Uani 1 1 d . . . . .
H98 H -0.425560 0.225628 -0.153001 0.128 Uiso 1 1 calc R U . . .
H99 H -0.514468 0.217813 -0.128085 0.128 Uiso 1 1 calc R U . . .
H100 H -0.442733 0.185698 -0.098212 0.128 Uiso 1 1 calc R U . . .
Cl34 Cl -0.1765(6) 0.0917(5) 0.0233(5) 0.089(3) Uani 0.313(5) 1 d D . P B 2
Cl35 Cl -0.2893(15) 0.1102(8) -0.0768(5) 0.192(10) Uani 0.313(5) 1 d D . P B 2
Cl36 Cl -0.2560(15) 0.1864(8) 0.0616(7) 0.184(10) Uani 0.313(5) 1 d D . P B 2
C116 C -0.209(2) 0.1565(15) -0.0002(10) 0.23(3) Uani 0.313(5) 1 d D . P B 2
H92 H -0.155379 0.198280 -0.001503 0.279 Uiso 0.313(5) 1 calc R U P B 2
Cl43 Cl 0.1584(5) 0.3440(4) 0.3484(4) 0.037(2) Uani 0.228(6) 1 d D . P A 2
Cl41 Cl 0.039(3) 0.421(2) 0.3760(19) 0.062(9) Uani 0.228(6) 1 d D . P A 2
Cl42 Cl 0.156(2) 0.4602(14) 0.2937(16) 0.042(8) Uani 0.228(6) 1 d D . P A 2
C117 C 0.139(2) 0.4237(13) 0.3571(15) 0.026(8) Uani 0.228(6) 1 d D . P A 2
H93 H 0.189396 0.461096 0.397736 0.032 Uiso 0.228(6) 1 calc R U P A 2
Cl47 Cl 0.5554(10) 0.2047(5) 0.1254(7) 0.213(9) Uani 0.577(8) 1 d D . P C 2
Cl49 Cl 0.3797(6) 0.0833(7) 0.0557(6) 0.210(7) Uani 0.577(8) 1 d D . P C 2
Cl48 Cl 0.5390(11) 0.0861(13) 0.0286(9) 0.372(16) Uani 0.577(8) 1 d D . P C 2
C119 C 0.4954(14) 0.1092(13) 0.0923(14) 0.48(6) Uani 0.577(8) 1 d D . P C 2
H94 H 0.506795 0.084254 0.126076 0.576 Uiso 0.577(8) 1 calc R U P C 2


_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 O00H 2.031(3) . ?
Zn01 O00T 2.089(4) . ?
Zn01 O8 2.091(4) . ?
Zn01 O00L 2.099(4) . ?
Zn01 N011 2.212(5) . ?
Zn01 N012 2.350(4) . ?
O00D C01M 1.384(6) . ?
O00F C01Q 1.361(6) . ?
O00H C01V 1.234(6) . ?
O00I C01F 1.248(6) . ?
O00L C02Q 1.243(7) . ?
O00N C029 1.369(6) . ?
O00O C61 1.240(7) . ?
O00R C64 1.366(8) . ?
O00U C03P 1.364(7) . ?
O00U C03H 1.386(7) . ?
O1 C049 1.372(10) . ?
O1 C035 1.384(7) . ?
N010 C01I 1.332(6) . ?
N010 C021 1.350(7) . ?
N011 C025 1.346(7) . ?
N011 C02F 1.355(7) . ?
N012 C01W 1.348(6) . ?
N012 C56 1.360(6) . ?
N013 C01F 1.346(6) . ?
N013 C01R 1.427(6) . ?
N014 C01V 1.342(6) . ?
N014 C01H 1.427(6) . ?
N016 C037 1.340(7) . ?
N016 C57 1.342(7) . ?
N019 C61 1.351(7) . ?
N019 C01Z 1.420(7) . ?
C120 C01H 1.384(6) . ?
C120 C01L 1.394(7) . ?
N01C C02Q 1.339(7) . ?
N01C C02X 1.423(7) . ?
N01D C62 1.342(7) . ?
N01D C036 1.346(7) . ?
C01F C01I 1.494(7) . ?
C01G C02G 1.381(8) . ?
C01G C01I 1.390(7) . ?
C01H C01M 1.391(6) . ?
C01L C027 1.396(7) . ?
C01L C57 1.488(7) . ?
C01M C02C 1.407(7) . ?
C01O C026 1.398(7) . ?
C01O C02H 1.415(7) . ?
C01Q C01R 1.409(7) . ?
C01Q C02I 1.410(7) . ?
C01R C01Y 1.388(7) . ?
C01S C01T 1.382(7) . ?
C01S C56 1.400(7) . ?
C01T C01X 1.384(7) . ?
C01U C55 1.388(7) . ?
C01U C54 1.403(7) . ?
C01U C56 1.482(6) . ?
C01V C01W 1.508(7) . ?
C01W C01X 1.380(7) . ?
C01Y C022 1.381(7) . ?
C01Z C55 1.395(7) . ?
C01Z C029 1.404(7) . ?
C021 C68 1.398(7) . ?
C021 C02H 1.483(7) . ?
C022 C02D 1.401(7) . ?
C022 C025 1.482(7) . ?
C024 C54 1.387(7) . ?
C024 C029 1.416(7) . ?
C024 C02O 1.543(7) . ?
C025 C02K 1.400(8) . ?
C026 C035 1.390(8) . ?
C026 C03E 1.526(8) . ?
C027 C02C 1.393(7) . ?
C02B C02W 1.391(7) . ?
C02B C57 1.394(7) . ?
C02C C02E 1.539(6) . ?
C02D C02I 1.393(7) . ?
C02E C02N 1.523(7) . ?
C02E C03B 1.535(7) . ?
C02E C53 1.538(7) . ?
C02F C67 1.377(8) . ?
C02F C02Q 1.498(8) . ?
C02G C68 1.385(8) . ?
C02H C045 1.383(8) . ?
C02I C02S 1.535(7) . ?
C02K C031 1.363(8) . ?
C02O C03A 1.518(8) . ?
C02O C50 1.540(8) . ?
C02O C038 1.547(8) . ?
N22 C04A 1.333(10) . ?
N22 C03J 1.338(8) . ?
C02R C02S 1.532(8) . ?
C02S C03M 1.531(8) . ?
C02S C76 1.540(8) . ?
C02V C02Z 1.386(9) . ?
C02V C62 1.391(7) . ?
C02W C030 1.394(8) . ?
C02X C66 1.373(9) . ?
C02X C64 1.418(8) . ?
C02Z C03F 1.387(9) . ?
C030 C037 1.385(8) . ?
C031 C67 1.397(9) . ?
N21 C03P 1.306(8) . ?
N21 C03R 1.401(8) . ?
C035 C03Y 1.389(9) . ?
C036 C03F 1.398(8) . ?
C036 C58 1.487(8) . ?
C037 C03P 1.464(8) . ?
C03C C64 1.391(9) . ?
C03C C65 1.404(10) . ?
C03C C042 1.538(8) . ?
C03E C04J 1.501(11) . ?
C03E C03N 1.530(9) . ?
C03E C04C 1.530(11) . ?
C03G C047 1.520(9) . ?
C03G C60 1.521(8) . ?
C03G C03X 1.527(9) . ?
C03G C04F 1.559(12) . ?
C03H C03R 1.380(9) . ?
C03H C60 1.388(8) . ?
C03J C03O 1.396(9) . ?
C03J C03L 1.483(10) . ?
C03L C66 1.391(8) . ?
C03L C65 1.397(8) . ?
C03O C041 1.374(11) . ?
C03R C043 1.392(9) . ?
C03Y C045 1.387(9) . ?
C03Y N20 1.405(9) . ?
N20 C049 1.291(10) . ?
C040 C042 1.507(10) . ?
C041 C04D 1.387(10) . ?
C042 C04G 1.546(11) . ?
C042 C63 1.554(13) . ?
C043 C58 1.392(9) . ?
C049 C04A 1.465(9) . ?
C04A C04D 1.399(10) . ?
S2 O7 1.435(4) . ?
S2 O6 1.443(4) . ?
S2 O5 1.447(4) . ?
S2 C52 1.826(5) . ?
F4 C52 1.329(6) . ?
F5 C52 1.332(6) . ?
F6 C52 1.338(6) . ?
C61 C62 1.497(8) . ?
C58 C59 1.404(9) . ?
C59 C60 1.400(9) . ?
Cl1 C101 1.774(9) . ?
Cl5 C101 1.731(10) . ?
Cl9 C101 1.750(11) . ?
S3 O18 1.405(5) . ?
S3 O16 1.450(5) . ?
S3 O17 1.471(5) . ?
S3 C103 1.792(7) . ?
Cl13 C105 1.700(11) . ?
Cl14 C105 1.712(12) . ?
F7 C103 1.306(8) . ?
F8 C103 1.347(8) . ?
F9 C103 1.352(8) . ?
Cl15 C105 1.779(15) . ?
Cl16 C106 1.752(6) . ?
Cl17 C106 1.759(6) . ?
Cl18 C106 1.759(6) . ?
Cl25 C111 1.759(7) . ?
Cl26 C111 1.756(7) . ?
Cl27 C111 1.752(7) . ?
Cl28 C112 1.874(17) . ?
Cl29 C112 1.826(16) . ?
Cl29 Cl29 2.292(16) 2_556 ?
Cl30 C112 1.756(13) . ?
Cl31 C113 1.813(16) . ?
Cl32 C113 1.758(18) . ?
Cl33 C113 1.869(16) . ?
O19 C114 1.409(10) . ?
O20 C115 1.430(15) . ?
Cl34 C116 1.70(2) . ?
Cl35 C116 1.70(2) . ?
Cl36 C116 1.742(18) . ?
Cl43 C117 1.716(18) . ?
Cl41 C117 1.713(18) . ?
Cl42 C117 1.730(18) . ?
Cl47 C119 1.73(2) . ?
Cl49 C119 1.71(2) . ?
Cl48 C119 1.71(2) . ?

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
O00H Zn01 O00T 88.23(16) . . ?
O00H Zn01 O8 85.74(18) . . ?
O00T Zn01 O8 92.0(2) . . ?
O00H Zn01 O00L 171.70(15) . . ?
O00T Zn01 O00L 88.80(15) . . ?
O8 Zn01 O00L 86.62(17) . . ?
O00H Zn01 N011 107.06(15) . . ?
O00T Zn01 N011 162.22(16) . . ?
O8 Zn01 N011 98.0(2) . . ?
O00L Zn01 N011 77.23(16) . . ?
O00H Zn01 N012 74.21(14) . . ?
O00T Zn01 N012 90.91(16) . . ?
O8 Zn01 N012 159.64(17) . . ?
O00L Zn01 N012 113.59(14) . . ?
N011 Zn01 N012 84.81(15) . . ?
C01V O00H Zn01 122.1(3) . . ?
C02Q O00L Zn01 115.9(3) . . ?
C03P O00U C03H 104.3(5) . . ?
C049 O1 C035 103.8(5) . . ?
C01I N010 C021 118.5(4) . . ?
C025 N011 C02F 118.5(5) . . ?
C025 N011 Zn01 128.6(3) . . ?
C02F N011 Zn01 110.1(4) . . ?
C01W N012 C56 117.9(4) . . ?
C01W N012 Zn01 110.4(3) . . ?
C56 N012 Zn01 130.9(3) . . ?
C01F N013 C01R 131.0(4) . . ?
C01V N014 C01H 124.1(4) . . ?
C037 N016 C57 118.3(5) . . ?
C61 N019 C01Z 129.9(5) . . ?
C01H C120 C01L 119.3(4) . . ?
C02Q N01C C02X 125.4(5) . . ?
C62 N01D C036 118.6(5) . . ?
O00I C01F N013 124.5(5) . . ?
O00I C01F C01I 121.6(4) . . ?
N013 C01F C01I 113.9(4) . . ?
C02G C01G C01I 117.6(5) . . ?
C120 C01H C01M 121.4(4) . . ?
C120 C01H N014 120.3(4) . . ?
C01M C01H N014 118.1(4) . . ?
N010 C01I C01G 124.0(5) . . ?
N010 C01I C01F 115.9(4) . . ?
C01G C01I C01F 120.1(4) . . ?
C120 C01L C027 118.9(4) . . ?
C120 C01L C57 117.8(4) . . ?
C027 C01L C57 123.1(4) . . ?
O00D C01M C01H 118.5(4) . . ?
O00D C01M C02C 120.9(4) . . ?
C01H C01M C02C 120.4(4) . . ?
C026 C01O C02H 124.2(5) . . ?
O00F C01Q C01R 120.9(4) . . ?
O00F C01Q C02I 118.7(4) . . ?
C01R C01Q C02I 120.3(4) . . ?
C01Y C01R C01Q 120.5(4) . . ?
C01Y C01R N013 116.0(4) . . ?
C01Q C01R N013 123.2(4) . . ?
C01T C01S C56 120.1(5) . . ?
C01S C01T C01X 118.7(5) . . ?
C55 C01U C54 119.1(4) . . ?
C55 C01U C56 121.0(4) . . ?
C54 C01U C56 119.9(4) . . ?
O00H C01V N014 121.1(5) . . ?
O00H C01V C01W 119.5(4) . . ?
N014 C01V C01W 119.4(4) . . ?
N012 C01W C01X 123.6(4) . . ?
N012 C01W C01V 112.9(4) . . ?
C01X C01W C01V 123.4(4) . . ?
C01W C01X C01T 118.8(5) . . ?
C022 C01Y C01R 120.2(5) . . ?
C55 C01Z C029 120.6(5) . . ?
C55 C01Z N019 116.2(4) . . ?
C029 C01Z N019 123.0(4) . . ?
N010 C021 C68 120.8(5) . . ?
N010 C021 C02H 116.1(5) . . ?
C68 C021 C02H 123.1(5) . . ?
C01Y C022 C02D 119.1(5) . . ?
C01Y C022 C025 121.2(4) . . ?
C02D C022 C025 119.7(5) . . ?
C54 C024 C029 117.3(5) . . ?
C54 C024 C02O 121.7(5) . . ?
C029 C024 C02O 121.1(4) . . ?
N011 C025 C02K 120.8(5) . . ?
N011 C025 C022 119.4(5) . . ?
C02K C025 C022 119.7(5) . . ?
C035 C026 C01O 113.1(5) . . ?
C035 C026 C03E 122.9(5) . . ?
C01O C026 C03E 124.0(5) . . ?
C02C C027 C01L 122.9(4) . . ?
O00N C029 C01Z 120.2(5) . . ?
O00N C029 C024 119.4(5) . . ?
C01Z C029 C024 120.3(5) . . ?
C02W C02B C57 119.2(5) . . ?
C027 C02C C01M 117.0(4) . . ?
C027 C02C C02E 121.6(4) . . ?
C01M C02C C02E 121.4(4) . . ?
C02I C02D C022 122.6(5) . . ?
C02N C02E C03B 108.5(5) . . ?
C02N C02E C53 110.2(5) . . ?
C03B C02E C53 107.0(5) . . ?
C02N C02E C02C 110.6(4) . . ?
C03B C02E C02C 111.3(4) . . ?
C53 C02E C02C 109.2(4) . . ?
N011 C02F C67 123.0(5) . . ?
N011 C02F C02Q 113.8(5) . . ?
C67 C02F C02Q 123.2(5) . . ?
C01G C02G C68 119.3(5) . . ?
C045 C02H C01O 119.9(5) . . ?
C045 C02H C021 119.1(5) . . ?
C01O C02H C021 120.9(5) . . ?
C02D C02I C01Q 117.3(4) . . ?
C02D C02I C02S 121.1(5) . . ?
C01Q C02I C02S 121.6(4) . . ?
C031 C02K C025 120.4(5) . . ?
C03A C02O C50 107.9(5) . . ?
C03A C02O C024 111.8(4) . . ?
C50 C02O C024 109.2(5) . . ?
C03A C02O C038 107.6(5) . . ?
C50 C02O C038 109.5(5) . . ?
C024 C02O C038 110.7(4) . . ?
C04A N22 C03J 118.5(6) . . ?
O00L C02Q N01C 124.5(5) . . ?
O00L C02Q C02F 119.3(5) . . ?
N01C C02Q C02F 116.2(5) . . ?
C03M C02S C02R 109.5(5) . . ?
C03M C02S C02I 109.1(4) . . ?
C02R C02S C02I 112.0(4) . . ?
C03M C02S C76 107.9(5) . . ?
C02R C02S C76 107.0(5) . . ?
C02I C02S C76 111.3(4) . . ?
C02Z C02V C62 117.2(5) . . ?
C02B C02W C030 119.1(5) . . ?
C66 C02X C64 121.1(5) . . ?
C66 C02X N01C 120.7(5) . . ?
C64 C02X N01C 117.8(6) . . ?
C02V C02Z C03F 119.5(5) . . ?
C037 C030 C02W 117.7(5) . . ?
C02K C031 C67 118.9(5) . . ?
C03P N21 C03R 103.6(5) . . ?
O1 C035 C03Y 107.5(5) . . ?
O1 C035 C026 128.3(5) . . ?
C03Y C035 C026 124.2(5) . . ?
N01D C036 C03F 120.8(6) . . ?
N01D C036 C58 115.0(5) . . ?
C03F C036 C58 124.1(5) . . ?
N016 C037 C030 123.8(5) . . ?
N016 C037 C03P 114.7(5) . . ?
C030 C037 C03P 121.5(5) . . ?
C64 C03C C65 117.0(5) . . ?
C64 C03C C042 122.3(6) . . ?
C65 C03C C042 120.6(6) . . ?
C04J C03E C026 111.2(5) . . ?
C04J C03E C03N 108.1(7) . . ?
C026 C03E C03N 110.5(5) . . ?
C04J C03E C04C 112.0(9) . . ?
C026 C03E C04C 107.5(6) . . ?
C03N C03E C04C 107.6(6) . . ?
C02Z C03F C036 119.8(6) . . ?
C047 C03G C60 111.7(6) . . ?
C047 C03G C03X 109.7(6) . . ?
C60 C03G C03X 110.8(6) . . ?
C047 C03G C04F 108.0(7) . . ?
C60 C03G C04F 108.9(6) . . ?
C03X C03G C04F 107.6(6) . . ?
C03R C03H O00U 107.0(5) . . ?
C03R C03H C60 124.7(6) . . ?
O00U C03H C60 128.2(5) . . ?
N22 C03J C03O 121.4(7) . . ?
N22 C03J C03L 114.0(6) . . ?
C03O C03J C03L 124.6(6) . . ?
C66 C03L C65 118.8(6) . . ?
C66 C03L C03J 118.6(5) . . ?
C65 C03L C03J 122.5(6) . . ?
C041 C03O C03J 119.5(6) . . ?
N21 C03P O00U 115.4(6) . . ?
N21 C03P C037 127.9(6) . . ?
O00U C03P C037 116.7(5) . . ?
C03H C03R C043 121.5(6) . . ?
C03H C03R N21 109.7(6) . . ?
C043 C03R N21 128.8(6) . . ?
C045 C03Y C035 121.3(6) . . ?
C045 C03Y N20 130.0(7) . . ?
C035 C03Y N20 108.6(6) . . ?
C049 N20 C03Y 104.3(7) . . ?
C03O C041 C04D 120.0(7) . . ?
C040 C042 C03C 109.6(6) . . ?
C040 C042 C04G 107.7(7) . . ?
C03C C042 C04G 112.0(6) . . ?
C040 C042 C63 108.7(7) . . ?
C03C C042 C63 110.2(6) . . ?
C04G C042 C63 108.5(7) . . ?
C58 C043 C03R 116.4(6) . . ?
C02H C045 C03Y 117.2(6) . . ?
N20 C049 O1 115.7(6) . . ?
N20 C049 C04A 127.1(8) . . ?
O1 C049 C04A 117.2(7) . . ?
N22 C04A C04D 123.9(7) . . ?
N22 C04A C049 113.7(6) . . ?
C04D C04A C049 122.3(8) . . ?
C041 C04D C04A 116.6(8) . . ?
O7 S2 O6 115.7(3) . . ?
O7 S2 O5 114.5(3) . . ?
O6 S2 O5 113.4(2) . . ?
O7 S2 C52 104.3(3) . . ?
O6 S2 C52 103.6(2) . . ?
O5 S2 C52 103.3(3) . . ?
F4 C52 F5 107.8(5) . . ?
F4 C52 F6 107.6(4) . . ?
F5 C52 F6 107.8(4) . . ?
F4 C52 S2 111.6(4) . . ?
F5 C52 S2 111.1(4) . . ?
F6 C52 S2 110.7(4) . . ?
N012 C56 C01S 120.9(4) . . ?
N012 C56 C01U 118.7(4) . . ?
C01S C56 C01U 120.3(4) . . ?
C024 C54 C01U 122.8(5) . . ?
C01U C55 C01Z 119.6(5) . . ?
N016 C57 C02B 121.8(5) . . ?
N016 C57 C01L 114.9(4) . . ?
C02B C57 C01L 123.2(5) . . ?
O00O C61 N019 125.2(5) . . ?
O00O C61 C62 120.8(5) . . ?
N019 C61 C62 114.0(5) . . ?
C043 C58 C59 120.2(6) . . ?
C043 C58 C036 118.4(6) . . ?
C59 C58 C036 121.4(5) . . ?
C03L C65 C03C 123.0(6) . . ?
O00R C64 C03C 120.4(5) . . ?
O00R C64 C02X 119.2(5) . . ?
C03C C64 C02X 120.4(6) . . ?
C02F C67 C031 118.3(5) . . ?
N01D C62 C02V 124.0(5) . . ?
N01D C62 C61 116.1(5) . . ?
C02V C62 C61 119.9(5) . . ?
C60 C59 C58 124.5(6) . . ?
C03H C60 C59 112.6(5) . . ?
C03H C60 C03G 122.4(6) . . ?
C59 C60 C03G 125.0(5) . . ?
C02X C66 C03L 119.7(5) . . ?
C02G C68 C021 119.7(5) . . ?
Cl5 C101 Cl9 108.8(7) . . ?
Cl5 C101 Cl1 111.2(6) . . ?
Cl9 C101 Cl1 108.7(6) . . ?
O18 S3 O16 115.4(3) . . ?
O18 S3 O17 111.9(4) . . ?
O16 S3 O17 115.8(3) . . ?
O18 S3 C103 106.6(4) . . ?
O16 S3 C103 103.9(3) . . ?
O17 S3 C103 101.5(3) . . ?
F7 C103 F8 108.3(6) . . ?
F7 C103 F9 108.7(6) . . ?
F8 C103 F9 106.2(6) . . ?
F7 C103 S3 112.7(5) . . ?
F8 C103 S3 111.2(5) . . ?
F9 C103 S3 109.5(5) . . ?
Cl13 C105 Cl14 111.7(7) . . ?
Cl13 C105 Cl15 105.9(8) . . ?
Cl14 C105 Cl15 110.1(8) . . ?
Cl16 C106 Cl17 110.4(3) . . ?
Cl16 C106 Cl18 110.3(3) . . ?
Cl17 C106 Cl18 109.6(3) . . ?
Cl27 C111 Cl26 114.3(4) . . ?
Cl27 C111 Cl25 109.9(4) . . ?
Cl26 C111 Cl25 110.0(4) . . ?
C112 Cl29 Cl29 113.5(6) . 2_556 ?
Cl30 C112 Cl29 109.5(9) . . ?
Cl30 C112 Cl28 104.6(9) . . ?
Cl29 C112 Cl28 100.2(10) . . ?
Cl32 C113 Cl31 102.7(11) . . ?
Cl32 C113 Cl33 113.5(11) . . ?
Cl31 C113 Cl33 96.0(9) . . ?
Cl35 C116 Cl34 105.8(14) . . ?
Cl35 C116 Cl36 113.0(15) . . ?
Cl34 C116 Cl36 102.9(12) . . ?
Cl41 C117 Cl43 115.9(15) . . ?
Cl41 C117 Cl42 113.9(15) . . ?
Cl43 C117 Cl42 112.8(14) . . ?
Cl48 C119 Cl49 105.9(15) . . ?
Cl48 C119 Cl47 102.4(14) . . ?
Cl49 C119 Cl47 112.8(16) . . ?

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
C01R N013 C01F O00I -0.3(9) . . . . ?
C01R N013 C01F C01I -179.6(5) . . . . ?
C01L C120 C01H C01M -0.4(7) . . . . ?
C01L C120 C01H N014 175.6(4) . . . . ?
C01V N014 C01H C120 30.2(7) . . . . ?
C01V N014 C01H C01M -153.7(5) . . . . ?
C021 N010 C01I C01G 0.9(7) . . . . ?
C021 N010 C01I C01F 179.2(4) . . . . ?
C02G C01G C01I N010 1.4(8) . . . . ?
C02G C01G C01I C01F -176.9(5) . . . . ?
O00I C01F C01I N010 167.1(5) . . . . ?
N013 C01F C01I N010 -13.5(6) . . . . ?
O00I C01F C01I C01G -14.4(7) . . . . ?
N013 C01F C01I C01G 164.9(5) . . . . ?
C01H C120 C01L C027 -1.2(7) . . . . ?
C01H C120 C01L C57 -176.6(5) . . . . ?
C120 C01H C01M O00D 178.8(4) . . . . ?
N014 C01H C01M O00D 2.7(7) . . . . ?
C120 C01H C01M C02C 3.1(7) . . . . ?
N014 C01H C01M C02C -172.9(4) . . . . ?
O00F C01Q C01R C01Y -174.8(5) . . . . ?
C02I C01Q C01R C01Y 1.4(8) . . . . ?
O00F C01Q C01R N013 -1.4(8) . . . . ?
C02I C01Q C01R N013 174.8(5) . . . . ?
C01F N013 C01R C01Y -152.6(5) . . . . ?
C01F N013 C01R C01Q 33.7(8) . . . . ?
C56 C01S C01T C01X 1.3(8) . . . . ?
Zn01 O00H C01V N014 -171.3(4) . . . . ?
Zn01 O00H C01V C01W 8.9(6) . . . . ?
C01H N014 C01V O00H 9.6(8) . . . . ?
C01H N014 C01V C01W -170.6(4) . . . . ?
C56 N012 C01W C01X 1.0(7) . . . . ?
Zn01 N012 C01W C01X -170.5(4) . . . . ?
C56 N012 C01W C01V 178.8(4) . . . . ?
Zn01 N012 C01W C01V 7.3(5) . . . . ?
O00H C01V C01W N012 -10.9(7) . . . . ?
N014 C01V C01W N012 169.3(4) . . . . ?
O00H C01V C01W C01X 166.9(5) . . . . ?
N014 C01V C01W C01X -12.9(8) . . . . ?
N012 C01W C01X C01T 0.2(8) . . . . ?
C01V C01W C01X C01T -177.4(5) . . . . ?
C01S C01T C01X C01W -1.3(8) . . . . ?
C01Q C01R C01Y C022 -0.3(8) . . . . ?
N013 C01R C01Y C022 -174.2(5) . . . . ?
C61 N019 C01Z C55 -150.2(5) . . . . ?
C61 N019 C01Z C029 35.0(9) . . . . ?
C01I N010 C021 C68 -2.5(8) . . . . ?
C01I N010 C021 C02H 179.2(5) . . . . ?
C01R C01Y C022 C02D -0.9(8) . . . . ?
C01R C01Y C022 C025 -179.1(5) . . . . ?
C02F N011 C025 C02K -1.7(7) . . . . ?
Zn01 N011 C025 C02K 157.5(4) . . . . ?
C02F N011 C025 C022 175.7(4) . . . . ?
Zn01 N011 C025 C022 -25.1(7) . . . . ?
C01Y C022 C025 N011 -43.0(7) . . . . ?
C02D C022 C025 N011 138.7(5) . . . . ?
C01Y C022 C025 C02K 134.5(6) . . . . ?
C02D C022 C025 C02K -43.8(7) . . . . ?
C02H C01O C026 C035 1.1(8) . . . . ?
C02H C01O C026 C03E -177.5(6) . . . . ?
C120 C01L C027 C02C 0.3(8) . . . . ?
C57 C01L C027 C02C 175.4(5) . . . . ?
C55 C01Z C029 O00N -171.5(5) . . . . ?
N019 C01Z C029 O00N 3.1(8) . . . . ?
C55 C01Z C029 C024 4.9(8) . . . . ?
N019 C01Z C029 C024 179.5(5) . . . . ?
C54 C024 C029 O00N 170.5(5) . . . . ?
C02O C024 C029 O00N -9.6(7) . . . . ?
C54 C024 C029 C01Z -5.9(7) . . . . ?
C02O C024 C029 C01Z 174.0(5) . . . . ?
C01L C027 C02C C01M 2.3(7) . . . . ?
C01L C027 C02C C02E -176.0(5) . . . . ?
O00D C01M C02C C027 -179.5(4) . . . . ?
C01H C01M C02C C027 -4.0(7) . . . . ?
O00D C01M C02C C02E -1.2(7) . . . . ?
C01H C01M C02C C02E 174.3(4) . . . . ?
C01Y C022 C02D C02I 0.9(8) . . . . ?
C025 C022 C02D C02I 179.3(5) . . . . ?
C027 C02C C02E C02N -117.6(5) . . . . ?
C01M C02C C02E C02N 64.1(6) . . . . ?
C027 C02C C02E C03B 3.1(7) . . . . ?
C01M C02C C02E C03B -175.1(5) . . . . ?
C027 C02C C02E C53 120.9(5) . . . . ?
C01M C02C C02E C53 -57.3(6) . . . . ?
C025 N011 C02F C67 3.2(8) . . . . ?
Zn01 N011 C02F C67 -159.6(4) . . . . ?
C025 N011 C02F C02Q -177.5(4) . . . . ?
Zn01 N011 C02F C02Q 19.7(5) . . . . ?
C01I C01G C02G C68 -2.0(8) . . . . ?
C026 C01O C02H C045 -0.3(10) . . . . ?
C026 C01O C02H C021 -179.7(5) . . . . ?
N010 C021 C02H C045 -1.1(9) . . . . ?
C68 C021 C02H C045 -179.4(8) . . . . ?
N010 C021 C02H C01O 178.3(5) . . . . ?
C68 C021 C02H C01O 0.0(9) . . . . ?
C022 C02D C02I C01Q 0.2(8) . . . . ?
C022 C02D C02I C02S -179.7(5) . . . . ?
O00F C01Q C02I C02D 175.0(5) . . . . ?
C01R C01Q C02I C02D -1.3(7) . . . . ?
O00F C01Q C02I C02S -5.2(7) . . . . ?
C01R C01Q C02I C02S 178.6(5) . . . . ?
N011 C025 C02K C031 -0.8(8) . . . . ?
C022 C025 C02K C031 -178.2(5) . . . . ?
C54 C024 C02O C03A 1.7(7) . . . . ?
C029 C024 C02O C03A -178.2(5) . . . . ?
C54 C024 C02O C50 121.0(5) . . . . ?
C029 C024 C02O C50 -58.9(6) . . . . ?
C54 C024 C02O C038 -118.3(5) . . . . ?
C029 C024 C02O C038 61.7(7) . . . . ?
Zn01 O00L C02Q N01C -170.0(4) . . . . ?
Zn01 O00L C02Q C02F 10.0(6) . . . . ?
C02X N01C C02Q O00L 8.9(9) . . . . ?
C02X N01C C02Q C02F -171.0(5) . . . . ?
N011 C02F C02Q O00L -21.1(7) . . . . ?
C67 C02F C02Q O00L 158.2(5) . . . . ?
N011 C02F C02Q N01C 158.8(5) . . . . ?
C67 C02F C02Q N01C -21.9(8) . . . . ?
C02D C02I C02S C03M 115.8(6) . . . . ?
C01Q C02I C02S C03M -64.1(7) . . . . ?
C02D C02I C02S C02R -122.9(5) . . . . ?
C01Q C02I C02S C02R 57.2(7) . . . . ?
C02D C02I C02S C76 -3.2(7) . . . . ?
C01Q C02I C02S C76 176.9(5) . . . . ?
C57 C02B C02W C030 -0.8(8) . . . . ?
C02Q N01C C02X C66 36.5(8) . . . . ?
C02Q N01C C02X C64 -150.4(5) . . . . ?
C62 C02V C02Z C03F -0.1(9) . . . . ?
C02B C02W C030 C037 -2.2(9) . . . . ?
C025 C02K C031 C67 1.8(9) . . . . ?
C049 O1 C035 C03Y -0.6(10) . . . . ?
C049 O1 C035 C026 -178.8(8) . . . . ?
C01O C026 C035 O1 177.4(6) . . . . ?
C03E C026 C035 O1 -3.9(10) . . . . ?
C01O C026 C035 C03Y -0.5(10) . . . . ?
C03E C026 C035 C03Y 178.2(8) . . . . ?
C62 N01D C036 C03F -1.9(9) . . . . ?
C62 N01D C036 C58 178.4(6) . . . . ?
C57 N016 C037 C030 -0.8(11) . . . . ?
C57 N016 C037 C03P -180.0(6) . . . . ?
C02W C030 C037 N016 3.1(11) . . . . ?
C02W C030 C037 C03P -177.7(7) . . . . ?
C035 C026 C03E C04J 171.5(8) . . . . ?
C01O C026 C03E C04J -10.0(10) . . . . ?
C035 C026 C03E C03N 51.5(8) . . . . ?
C01O C026 C03E C03N -130.0(6) . . . . ?
C035 C026 C03E C04C -65.6(8) . . . . ?
C01O C026 C03E C04C 112.9(7) . . . . ?
C02V C02Z C03F C036 -1.5(10) . . . . ?
N01D C036 C03F C02Z 2.6(11) . . . . ?
C58 C036 C03F C02Z -177.8(7) . . . . ?
C03P O00U C03H C03R -1.0(9) . . . . ?
C03P O00U C03H C60 175.6(8) . . . . ?
C04A N22 C03J C03O 1.1(14) . . . . ?
C04A N22 C03J C03L -178.7(9) . . . . ?
N22 C03J C03L C66 11.8(11) . . . . ?
C03O C03J C03L C66 -168.0(7) . . . . ?
N22 C03J C03L C65 -163.1(8) . . . . ?
C03O C03J C03L C65 17.1(12) . . . . ?
N22 C03J C03O C041 0.7(13) . . . . ?
C03L C03J C03O C041 -179.5(8) . . . . ?
C03R N21 C03P O00U -1.1(11) . . . . ?
C03R N21 C03P C037 178.4(9) . . . . ?
C03H O00U C03P N21 1.4(10) . . . . ?
C03H O00U C03P C037 -178.2(7) . . . . ?
N016 C037 C03P N21 -11.6(13) . . . . ?
C030 C037 C03P N21 169.2(9) . . . . ?
N016 C037 C03P O00U 167.9(7) . . . . ?
C030 C037 C03P O00U -11.3(12) . . . . ?
O00U C03H C03R C043 179.0(9) . . . . ?
C60 C03H C03R C043 2.2(15) . . . . ?
O00U C03H C03R N21 0.4(10) . . . . ?
C60 C03H C03R N21 -176.4(8) . . . . ?
C03P N21 C03R C03H 0.3(11) . . . . ?
C03P N21 C03R C043 -178.1(11) . . . . ?
O1 C035 C03Y C045 -179.3(10) . . . . ?
C026 C035 C03Y C045 -0.9(15) . . . . ?
O1 C035 C03Y N20 0.7(12) . . . . ?
C026 C035 C03Y N20 179.1(9) . . . . ?
C045 C03Y N20 C049 179.4(13) . . . . ?
C035 C03Y N20 C049 -0.6(14) . . . . ?
C03J C03O C041 C04D -0.2(14) . . . . ?
C64 C03C C042 C040 -60.7(10) . . . . ?
C65 C03C C042 C040 115.2(8) . . . . ?
C64 C03C C042 C04G 179.8(8) . . . . ?
C65 C03C C042 C04G -4.3(11) . . . . ?
C64 C03C C042 C63 58.9(8) . . . . ?
C65 C03C C042 C63 -125.2(7) . . . . ?
C03H C03R C043 C58 -1.7(14) . . . . ?
N21 C03R C043 C58 176.6(10) . . . . ?
C01O C02H C045 C03Y -1.2(14) . . . . ?
C021 C02H C045 C03Y 178.2(9) . . . . ?
C035 C03Y C045 C02H 1.8(17) . . . . ?
N20 C03Y C045 C02H -178.2(12) . . . . ?
C03Y N20 C049 O1 0.2(16) . . . . ?
C03Y N20 C049 C04A -176.7(12) . . . . ?
C035 O1 C049 N20 0.2(14) . . . . ?
C035 O1 C049 C04A 177.5(9) . . . . ?
C03J N22 C04A C04D -3.5(17) . . . . ?
C03J N22 C04A C049 177.2(10) . . . . ?
N20 C049 C04A N22 -6(2) . . . . ?
O1 C049 C04A N22 177.0(10) . . . . ?
N20 C049 C04A C04D 174.5(13) . . . . ?
O1 C049 C04A C04D -2.4(17) . . . . ?
C03O C041 C04D C04A -2.0(15) . . . . ?
N22 C04A C04D C041 3.9(17) . . . . ?
C049 C04A C04D C041 -176.8(11) . . . . ?
O7 S2 C52 F4 -59.9(4) . . . . ?
O6 S2 C52 F4 178.6(4) . . . . ?
O5 S2 C52 F4 60.1(4) . . . . ?
O7 S2 C52 F5 60.5(4) . . . . ?
O6 S2 C52 F5 -60.9(4) . . . . ?
O5 S2 C52 F5 -179.5(4) . . . . ?
O7 S2 C52 F6 -179.8(4) . . . . ?
O6 S2 C52 F6 58.8(4) . . . . ?
O5 S2 C52 F6 -59.7(4) . . . . ?
C01W N012 C56 C01S -1.0(7) . . . . ?
Zn01 N012 C56 C01S 168.4(4) . . . . ?
C01W N012 C56 C01U 179.5(4) . . . . ?
Zn01 N012 C56 C01U -11.0(7) . . . . ?
C01T C01S C56 N012 -0.1(8) . . . . ?
C01T C01S C56 C01U 179.3(5) . . . . ?
C55 C01U C56 N012 -40.8(7) . . . . ?
C54 C01U C56 N012 139.3(5) . . . . ?
C55 C01U C56 C01S 139.7(5) . . . . ?
C54 C01U C56 C01S -40.2(7) . . . . ?
C029 C024 C54 C01U 1.8(7) . . . . ?
C02O C024 C54 C01U -178.1(5) . . . . ?
C55 C01U C54 C024 3.5(8) . . . . ?
C56 C01U C54 C024 -176.6(5) . . . . ?
C54 C01U C55 C01Z -4.7(7) . . . . ?
C56 C01U C55 C01Z 175.5(5) . . . . ?
C029 C01Z C55 C01U 0.5(8) . . . . ?
N019 C01Z C55 C01U -174.4(5) . . . . ?
C037 N016 C57 C02B -2.5(9) . . . . ?
C037 N016 C57 C01L 174.9(6) . . . . ?
C02W C02B C57 N016 3.3(8) . . . . ?
C02W C02B C57 C01L -173.8(5) . . . . ?
C120 C01L C57 N016 -2.4(7) . . . . ?
C027 C01L C57 N016 -177.6(5) . . . . ?
C120 C01L C57 C02B 175.0(5) . . . . ?
C027 C01L C57 C02B -0.2(8) . . . . ?
C01Z N019 C61 O00O -3.7(9) . . . . ?
C01Z N019 C61 C62 175.3(5) . . . . ?
C03R C043 C58 C59 0.7(13) . . . . ?
C03R C043 C58 C036 -177.6(8) . . . . ?
N01D C036 C58 C043 11.0(10) . . . . ?
C03F C036 C58 C043 -168.6(8) . . . . ?
N01D C036 C58 C59 -167.2(6) . . . . ?
C03F C036 C58 C59 13.2(11) . . . . ?
C66 C03L C65 C03C 1.0(11) . . . . ?
C03J C03L C65 C03C 175.9(7) . . . . ?
C64 C03C C65 C03L 0.6(11) . . . . ?
C042 C03C C65 C03L -175.5(7) . . . . ?
C65 C03C C64 O00R -178.6(6) . . . . ?
C042 C03C C64 O00R -2.6(10) . . . . ?
C65 C03C C64 C02X -1.9(9) . . . . ?
C042 C03C C64 C02X 174.1(6) . . . . ?
C66 C02X C64 O00R 178.3(5) . . . . ?
N01C C02X C64 O00R 5.3(8) . . . . ?
C66 C02X C64 C03C 1.6(9) . . . . ?
N01C C02X C64 C03C -171.4(5) . . . . ?
N011 C02F C67 C031 -2.2(8) . . . . ?
C02Q C02F C67 C031 178.5(5) . . . . ?
C02K C031 C67 C02F -0.3(9) . . . . ?
C036 N01D C62 C02V 0.3(9) . . . . ?
C036 N01D C62 C61 -179.1(5) . . . . ?
C02Z C02V C62 N01D 0.8(9) . . . . ?
C02Z C02V C62 C61 -179.9(5) . . . . ?
O00O C61 C62 N01D 174.4(5) . . . . ?
N019 C61 C62 N01D -4.6(7) . . . . ?
O00O C61 C62 C02V -5.0(8) . . . . ?
N019 C61 C62 C02V 176.0(5) . . . . ?
C043 C58 C59 C60 -0.1(12) . . . . ?
C036 C58 C59 C60 178.1(7) . . . . ?
C03R C03H C60 C59 -1.5(11) . . . . ?
O00U C03H C60 C59 -177.6(7) . . . . ?
C03R C03H C60 C03G 176.9(8) . . . . ?
O00U C03H C60 C03G 0.8(12) . . . . ?
C58 C59 C60 C03H 0.4(10) . . . . ?
C58 C59 C60 C03G -177.9(7) . . . . ?
C047 C03G C60 C03H -178.3(8) . . . . ?
C03X C03G C60 C03H 59.1(9) . . . . ?
C04F C03G C60 C03H -59.1(9) . . . . ?
C047 C03G C60 C59 -0.1(10) . . . . ?
C03X C03G C60 C59 -122.8(7) . . . . ?
C04F C03G C60 C59 119.1(8) . . . . ?
C64 C02X C66 C03L 0.1(9) . . . . ?
N01C C02X C66 C03L 172.9(6) . . . . ?
C65 C03L C66 C02X -1.4(10) . . . . ?
C03J C03L C66 C02X -176.5(6) . . . . ?
C01G C02G C68 C021 0.5(9) . . . . ?
N010 C021 C68 C02G 1.8(9) . . . . ?
C02H C021 C68 C02G -180.0(6) . . . . ?
O18 S3 C103 F7 -58.7(6) . . . . ?
O16 S3 C103 F7 179.0(5) . . . . ?
O17 S3 C103 F7 58.5(6) . . . . ?
O18 S3 C103 F8 179.6(5) . . . . ?
O16 S3 C103 F8 57.2(6) . . . . ?
O17 S3 C103 F8 -63.3(6) . . . . ?
O18 S3 C103 F9 62.5(6) . . . . ?
O16 S3 C103 F9 -59.8(6) . . . . ?
O17 S3 C103 F9 179.7(5) . . . . ?
Cl29 Cl29 C112 Cl30 11.5(13) 2_556 . . . ?
Cl29 Cl29 C112 Cl28 121.1(6) 2_556 . . . ?

_refine_diff_density_max         4.102
_refine_diff_density_min         -2.128
_refine_diff_density_rms         0.149


