# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1982945'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-03 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         ?
_chemical_formula_sum            'C64 H58 Cl6 N4 O12'
_chemical_formula_weight         1287.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   7.6112(5)
_cell_length_b                   11.9128(7)
_cell_length_c                   16.0046(10)
_cell_angle_alpha                81.915(3)
_cell_angle_beta                 81.796(3)
_cell_angle_gamma                80.150(3)
_cell_volume                     1405.04(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.386
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            17785
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         79.231
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5722
_reflns_number_gt                4718
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle 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)+(0.0776P)²+1.5328P] 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         5722
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1485
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.7873(3) 0.2192(2) 0.01835(16) 0.0252(5) Uani 1 1 d . . . . .
H1 H 0.842795 0.265676 -0.032403 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9290(3) 0.1727(2) 0.07898(16) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.975121 0.237475 0.096614 0.029 Uiso 1 1 calc R U . . .
H2B H 1.031101 0.124306 0.049327 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8468(3) 0.1015(2) 0.15785(16) 0.0220(5) Uani 1 1 d . . . . .
C4 C 0.7761(3) 0.0014(2) 0.12924(17) 0.0241(5) Uani 1 1 d . . . . .
H4A H 0.877093 -0.049291 0.100876 0.029 Uiso 1 1 calc R U . . .
H4B H 0.720632 -0.044432 0.179432 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6364(4) 0.0480(2) 0.06750(17) 0.0262(5) Uani 1 1 d . . . . .
H5 H 0.592293 -0.017835 0.048871 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7201(4) 0.1191(3) -0.01062(17) 0.0289(6) Uani 1 1 d . . . . .
H6A H 0.821327 0.070611 -0.040777 0.035 Uiso 1 1 calc R U . . .
H6B H 0.629483 0.148503 -0.050237 0.035 Uiso 1 1 calc R U . . .
C7 C 0.6303(3) 0.2952(2) 0.06354(16) 0.0245(5) Uani 1 1 d . . . . .
H7A H 0.539978 0.326316 0.024050 0.029 Uiso 1 1 calc R U . . .
H7B H 0.673868 0.360565 0.081707 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6872(3) 0.1778(2) 0.20160(16) 0.0216(5) Uani 1 1 d . . . . .
H8A H 0.730245 0.242807 0.220511 0.026 Uiso 1 1 calc R U . . .
H8B H 0.632682 0.132844 0.252537 0.026 Uiso 1 1 calc R U . . .
C9 C 0.5439(3) 0.2245(2) 0.14137(16) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.4781(3) 0.1239(2) 0.11129(17) 0.0253(5) Uani 1 1 d . . . . .
H10A H 0.419474 0.078202 0.160609 0.030 Uiso 1 1 calc R U . . .
H10B H 0.388575 0.153584 0.071198 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3806(3) 0.2934(2) 0.18846(17) 0.0265(5) Uani 1 1 d . . . . .
H11A H 0.291639 0.323369 0.148109 0.032 Uiso 1 1 calc R U . . .
H11B H 0.324381 0.240772 0.233940 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4705(3) 0.3820(2) 0.30776(16) 0.0263(6) Uani 1 1 d . . . . .
C13 C 0.4778(3) 0.5013(2) 0.32278(16) 0.0257(5) Uani 1 1 d . . . . .
C14 C 0.5267(4) 0.5418(2) 0.39133(17) 0.0280(6) Uani 1 1 d . . . . .
H14 H 0.581038 0.491096 0.434973 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4934(3) 0.6598(2) 0.39413(17) 0.0275(6) Uani 1 1 d . . . . .
H15 H 0.523139 0.690296 0.441106 0.033 Uiso 1 1 calc R U . . .
C16 C 0.4166(3) 0.7342(2) 0.32860(17) 0.0259(5) Uani 1 1 d . . . . .
C17 C 0.3818(3) 0.6918(2) 0.25604(16) 0.0259(5) Uani 1 1 d . . . . .
H17 H 0.338005 0.742132 0.209501 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4132(3) 0.5752(2) 0.25468(16) 0.0254(5) Uani 1 1 d . . . . .
C19 C 0.3809(3) 0.5041(2) 0.19082(16) 0.0249(5) Uani 1 1 d . . . . .
C20 C 0.3720(3) 0.8609(2) 0.33103(17) 0.0272(6) Uani 1 1 d . . . . .
C21 C 0.3136(3) 0.9107(2) 0.41344(17) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.2312(3) 0.8498(2) 0.48543(16) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.213198 0.772846 0.485177 0.026 Uiso 1 1 calc R U . . .
C23 C 0.1774(3) 0.9058(2) 0.55668(16) 0.0221(5) Uani 1 1 d . . . . .
C24 C 0.0901(3) 0.8644(2) 0.64160(16) 0.0221(5) Uani 1 1 d . . . . .
C25 C 0.1360(4) 1.0506(2) 0.64490(18) 0.0283(6) Uani 1 1 d . . . . .
C26 C 0.2024(3) 1.0182(2) 0.55797(17) 0.0246(5) Uani 1 1 d . . . . .
C27 C 0.2792(4) 1.0802(2) 0.48714(18) 0.0291(6) Uani 1 1 d . . . . .
H27 H 0.294054 1.157591 0.487804 0.035 Uiso 1 1 calc R U . . .
C28 C 0.3344(3) 1.0251(2) 0.41439(18) 0.0273(6) Uani 1 1 d . . . . .
H28 H 0.387129 1.065916 0.364458 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0070(3) 0.9421(2) 0.78209(17) 0.0275(6) Uani 1 1 d . . . . .
H29A H -0.081698 0.888284 0.792419 0.033 Uiso 1 1 calc R U . . .
H29B H -0.056756 1.017599 0.797016 0.033 Uiso 1 1 calc R U . . .
C30 C -0.0759(4) 0.5804(3) 0.1344(2) 0.0381(7) Uani 1 1 d . . . . .
H30 H 0.046745 0.577960 0.101813 0.046 Uiso 1 1 calc R U . . .
N1 N 0.4199(3) 0.38966(19) 0.22657(14) 0.0247(5) Uani 1 1 d . . . . .
N2 N 0.0737(3) 0.95397(18) 0.69152(14) 0.0237(4) Uani 1 1 d . . . . .
O1 O 0.4935(3) 0.29457(17) 0.35693(12) 0.0313(4) Uani 1 1 d . . . . .
O2 O 0.3288(2) 0.53474(17) 0.12195(12) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.3790(3) 0.92471(18) 0.26423(13) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.0391(3) 0.77328(16) 0.66615(12) 0.0278(4) Uani 1 1 d . . . . .
O5 O 0.1339(4) 1.14059(18) 0.67150(14) 0.0438(6) Uani 1 1 d . . . . .
Cl1 Cl -0.08616(10) 0.44734(6) 0.19716(5) 0.03539(19) Uani 1 1 d . . . . .
Cl2 Cl -0.10832(12) 0.69005(7) 0.19990(6) 0.0500(2) Uani 1 1 d . . . . .
Cl3 Cl -0.23357(13) 0.60528(10) 0.06131(7) 0.0653(3) Uani 1 1 d . . . . .
C1A C 0.0201(4) 0.5764(3) 0.42718(19) 0.0361(7) Uani 1 1 d . . . . .
H1AA H 0.093564 0.604044 0.374614 0.043 Uiso 1 1 calc R U . . .
H1AB H -0.100081 0.624129 0.429456 0.043 Uiso 1 1 calc R U . . .
C2A C -0.0016(4) 0.5462(3) 0.5748(2) 0.0390(7) Uani 1 1 d . . . . .
H2AA H -0.122192 0.593493 0.579692 0.047 Uiso 1 1 calc R U . . .
H2AB H 0.056494 0.552699 0.625069 0.047 Uiso 1 1 calc R U . . .
O1A O 0.1031(3) 0.58772(19) 0.49952(14) 0.0376(5) 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
C1 C6 1.527(4) . ?
C1 C7 1.530(4) . ?
C1 C2 1.534(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.537(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.533(3) . ?
C3 C4 1.537(3) . ?
C3 C29 1.549(3) 2_666 ?
C4 C5 1.536(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.524(4) . ?
C5 C6 1.532(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.534(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.531(4) . ?
C9 C10 1.535(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.464(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.217(3) . ?
C12 N1 1.394(3) . ?
C12 C13 1.486(4) . ?
C13 C14 1.379(4) . ?
C13 C18 1.392(3) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(4) . ?
C16 C20 1.493(4) . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.486(4) . ?
C19 O2 1.211(3) . ?
C19 N1 1.402(3) . ?
C20 O3 1.222(3) . ?
C20 C21 1.501(4) . ?
C21 C28 1.401(4) . ?
C21 C22 1.401(4) . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C26 1.387(4) . ?
C23 C24 1.482(4) . ?
C24 O4 1.211(3) . ?
C24 N2 1.399(3) . ?
C25 O5 1.204(3) . ?
C25 N2 1.397(4) . ?
C25 C26 1.491(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N2 1.462(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl2 1.751(4) . ?
C30 Cl3 1.754(3) . ?
C30 Cl1 1.761(3) . ?
C30 H30 1.0000 . ?
C1A O1A 1.428(4) . ?
C1A C2A 1.496(5) 2_566 ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A O1A 1.423(4) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

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
C6 C1 C7 109.9(2) . . ?
C6 C1 C2 109.5(2) . . ?
C7 C1 C2 109.8(2) . . ?
C6 C1 H1 109.2 . . ?
C7 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
C1 C2 C3 110.3(2) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C8 C3 C2 108.5(2) . . ?
C8 C3 C4 108.2(2) . . ?
C2 C3 C4 108.9(2) . . ?
C8 C3 C29 111.1(2) . 2_666 ?
C2 C3 C29 108.6(2) . 2_666 ?
C4 C3 C29 111.5(2) . 2_666 ?
C5 C4 C3 109.9(2) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C6 108.7(2) . . ?
C10 C5 C4 110.1(2) . . ?
C6 C5 C4 110.4(2) . . ?
C10 C5 H5 109.2 . . ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C1 C6 C5 108.9(2) . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C1 C7 C9 109.6(2) . . ?
C1 C7 H7A 109.7 . . ?
C9 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
C9 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 C9 111.4(2) . . ?
C3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 C9 C7 112.9(2) . . ?
C11 C9 C10 107.1(2) . . ?
C7 C9 C10 108.5(2) . . ?
C11 C9 C8 110.3(2) . . ?
C7 C9 C8 108.5(2) . . ?
C10 C9 C8 109.4(2) . . ?
C5 C10 C9 109.9(2) . . ?
C5 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C9 114.9(2) . . ?
N1 C11 H11A 108.6 . . ?
C9 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C9 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
O1 C12 N1 125.6(3) . . ?
O1 C12 C13 128.0(3) . . ?
N1 C12 C13 106.2(2) . . ?
C14 C13 C18 121.8(3) . . ?
C14 C13 C12 130.2(2) . . ?
C18 C13 C12 107.9(2) . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 C20 122.5(3) . . ?
C17 C16 C20 117.0(2) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C13 121.2(3) . . ?
C17 C18 C19 130.8(2) . . ?
C13 C18 C19 107.9(2) . . ?
O2 C19 N1 124.9(3) . . ?
O2 C19 C18 129.0(2) . . ?
N1 C19 C18 106.0(2) . . ?
O3 C20 C16 119.1(3) . . ?
O3 C20 C21 119.6(3) . . ?
C16 C20 C21 121.3(2) . . ?
C28 C21 C22 120.4(3) . . ?
C28 C21 C20 117.0(2) . . ?
C22 C21 C20 122.5(2) . . ?
C23 C22 C21 117.4(2) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C26 122.0(2) . . ?
C22 C23 C24 130.0(2) . . ?
C26 C23 C24 108.0(2) . . ?
O4 C24 N2 124.4(2) . . ?
O4 C24 C23 129.3(2) . . ?
N2 C24 C23 106.3(2) . . ?
O5 C25 N2 125.6(3) . . ?
O5 C25 C26 128.6(3) . . ?
N2 C25 C26 105.8(2) . . ?
C27 C26 C23 121.4(3) . . ?
C27 C26 C25 130.4(2) . . ?
C23 C26 C25 108.2(2) . . ?
C26 C27 C28 117.5(2) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C27 C28 C21 121.3(3) . . ?
C27 C28 H28 119.3 . . ?
C21 C28 H28 119.3 . . ?
N2 C29 C3 115.0(2) . 2_666 ?
N2 C29 H29A 108.5 . . ?
C3 C29 H29A 108.5 2_666 . ?
N2 C29 H29B 108.5 . . ?
C3 C29 H29B 108.5 2_666 . ?
H29A C29 H29B 107.5 . . ?
Cl2 C30 Cl3 111.66(18) . . ?
Cl2 C30 Cl1 109.80(18) . . ?
Cl3 C30 Cl1 110.56(17) . . ?
Cl2 C30 H30 108.2 . . ?
Cl3 C30 H30 108.2 . . ?
Cl1 C30 H30 108.2 . . ?
C12 N1 C19 111.5(2) . . ?
C12 N1 C11 124.8(2) . . ?
C19 N1 C11 122.8(2) . . ?
C25 N2 C24 111.6(2) . . ?
C25 N2 C29 125.8(2) . . ?
C24 N2 C29 122.5(2) . . ?
O1A C1A C2A 110.5(3) . 2_566 ?
O1A C1A H1AA 109.5 . . ?
C2A C1A H1AA 109.5 2_566 . ?
O1A C1A H1AB 109.5 . . ?
C2A C1A H1AB 109.5 2_566 . ?
H1AA C1A H1AB 108.1 . . ?
O1A C2A C1A 110.4(3) . 2_566 ?
O1A C2A H2AA 109.6 . . ?
C1A C2A H2AA 109.6 2_566 . ?
O1A C2A H2AB 109.6 . . ?
C1A C2A H2AB 109.6 2_566 . ?
H2AA C2A H2AB 108.1 . . ?
C2A O1A C1A 109.3(2) . . ?

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
C6 C1 C2 C3 -60.8(3) . . . . ?
C7 C1 C2 C3 59.9(3) . . . . ?
C1 C2 C3 C8 -58.3(3) . . . . ?
C1 C2 C3 C4 59.3(3) . . . . ?
C1 C2 C3 C29 -179.1(2) . . . 2_666 ?
C8 C3 C4 C5 59.5(3) . . . . ?
C2 C3 C4 C5 -58.3(3) . . . . ?
C29 C3 C4 C5 -178.1(2) 2_666 . . . ?
C3 C4 C5 C10 -60.7(3) . . . . ?
C3 C4 C5 C6 59.4(3) . . . . ?
C7 C1 C6 C5 -60.5(3) . . . . ?
C2 C1 C6 C5 60.1(3) . . . . ?
C10 C5 C6 C1 61.0(3) . . . . ?
C4 C5 C6 C1 -59.8(3) . . . . ?
C6 C1 C7 C9 60.0(3) . . . . ?
C2 C1 C7 C9 -60.4(3) . . . . ?
C2 C3 C8 C9 58.9(3) . . . . ?
C4 C3 C8 C9 -59.1(3) . . . . ?
C29 C3 C8 C9 178.2(2) 2_666 . . . ?
C1 C7 C9 C11 -177.8(2) . . . . ?
C1 C7 C9 C10 -59.3(3) . . . . ?
C1 C7 C9 C8 59.6(3) . . . . ?
C3 C8 C9 C11 176.0(2) . . . . ?
C3 C8 C9 C7 -59.8(3) . . . . ?
C3 C8 C9 C10 58.5(3) . . . . ?
C6 C5 C10 C9 -61.6(3) . . . . ?
C4 C5 C10 C9 59.4(3) . . . . ?
C11 C9 C10 C5 -177.2(2) . . . . ?
C7 C9 C10 C5 60.6(3) . . . . ?
C8 C9 C10 C5 -57.7(3) . . . . ?
C7 C9 C11 N1 -64.2(3) . . . . ?
C10 C9 C11 N1 176.4(2) . . . . ?
C8 C9 C11 N1 57.4(3) . . . . ?
O1 C12 C13 C14 6.4(5) . . . . ?
N1 C12 C13 C14 -177.4(3) . . . . ?
O1 C12 C13 C18 -170.0(3) . . . . ?
N1 C12 C13 C18 6.3(3) . . . . ?
C18 C13 C14 C15 6.0(4) . . . . ?
C12 C13 C14 C15 -170.0(3) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 C17 -4.0(4) . . . . ?
C14 C15 C16 C20 177.5(2) . . . . ?
C15 C16 C17 C18 4.6(4) . . . . ?
C20 C16 C17 C18 -176.7(2) . . . . ?
C16 C17 C18 C13 -0.1(4) . . . . ?
C16 C17 C18 C19 176.1(2) . . . . ?
C14 C13 C18 C17 -5.3(4) . . . . ?
C12 C13 C18 C17 171.4(2) . . . . ?
C14 C13 C18 C19 177.7(2) . . . . ?
C12 C13 C18 C19 -5.6(3) . . . . ?
C17 C18 C19 O2 5.2(5) . . . . ?
C13 C18 C19 O2 -178.2(3) . . . . ?
C17 C18 C19 N1 -173.7(3) . . . . ?
C13 C18 C19 N1 2.9(3) . . . . ?
C15 C16 C20 O3 149.3(3) . . . . ?
C17 C16 C20 O3 -29.3(4) . . . . ?
C15 C16 C20 C21 -32.6(4) . . . . ?
C17 C16 C20 C21 148.8(2) . . . . ?
O3 C20 C21 C28 -23.4(4) . . . . ?
C16 C20 C21 C28 158.5(2) . . . . ?
O3 C20 C21 C22 152.6(3) . . . . ?
C16 C20 C21 C22 -25.5(4) . . . . ?
C28 C21 C22 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 -177.7(2) . . . . ?
C21 C22 C23 C26 0.1(4) . . . . ?
C21 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 O4 -3.8(4) . . . . ?
C26 C23 C24 O4 176.9(3) . . . . ?
C22 C23 C24 N2 176.9(2) . . . . ?
C26 C23 C24 N2 -2.4(3) . . . . ?
C22 C23 C26 C27 1.4(4) . . . . ?
C24 C23 C26 C27 -179.2(2) . . . . ?
C22 C23 C26 C25 -177.9(2) . . . . ?
C24 C23 C26 C25 1.5(3) . . . . ?
O5 C25 C26 C27 1.0(5) . . . . ?
N2 C25 C26 C27 -179.2(3) . . . . ?
O5 C25 C26 C23 -179.8(3) . . . . ?
N2 C25 C26 C23 0.0(3) . . . . ?
C23 C26 C27 C28 -1.3(4) . . . . ?
C25 C26 C27 C28 177.8(2) . . . . ?
C26 C27 C28 C21 -0.4(4) . . . . ?
C22 C21 C28 C27 2.0(4) . . . . ?
C20 C21 C28 C27 178.1(2) . . . . ?
O1 C12 N1 C19 171.9(2) . . . . ?
C13 C12 N1 C19 -4.5(3) . . . . ?
O1 C12 N1 C11 2.1(4) . . . . ?
C13 C12 N1 C11 -174.3(2) . . . . ?
O2 C19 N1 C12 -177.8(2) . . . . ?
C18 C19 N1 C12 1.2(3) . . . . ?
O2 C19 N1 C11 -7.8(4) . . . . ?
C18 C19 N1 C11 171.2(2) . . . . ?
C9 C11 N1 C12 -87.8(3) . . . . ?
C9 C11 N1 C19 103.6(3) . . . . ?
O5 C25 N2 C24 178.2(3) . . . . ?
C26 C25 N2 C24 -1.6(3) . . . . ?
O5 C25 N2 C29 -4.6(4) . . . . ?
C26 C25 N2 C29 175.6(2) . . . . ?
O4 C24 N2 C25 -176.9(2) . . . . ?
C23 C24 N2 C25 2.5(3) . . . . ?
O4 C24 N2 C29 5.8(4) . . . . ?
C23 C24 N2 C29 -174.8(2) . . . . ?
C3 C29 N2 C25 -87.1(3) 2_666 . . . ?
C3 C29 N2 C24 89.8(3) 2_666 . . . ?
C1A C2A O1A C1A 58.3(4) 2_566 . . . ?
C2A C1A O1A C2A -58.4(4) 2_566 . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1982947'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-03 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         ?
_chemical_formula_sum            'C64 H58 Cl6 N4 O11'
_chemical_formula_weight         1271.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   7.6225(8)
_cell_length_b                   12.0460(13)
_cell_length_c                   15.9044(17)
_cell_angle_alpha                81.746(5)
_cell_angle_beta                 80.373(5)
_cell_angle_gamma                79.855(5)
_cell_volume                     1407.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.358
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6868
_exptl_absorpt_correction_T_max  0.7850
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            16465
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         79.251
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             5518
_reflns_number_gt                4707
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle 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)+(0.1336P)²+4.1958P] 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         5518
_refine_ls_number_parameters     383
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.2484
_refine_ls_wR_factor_gt          0.2402
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.087
_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
C1A C 1.027(3) 0.430(2) 0.4635(8) 0.139(4) Uani 0.500(0) 1 d D U P A -1
H1AA H 0.925564 0.400104 0.446973 0.167 Uiso 0.500(0) 1 calc R U P A -1
H1AB H 1.140579 0.385874 0.437703 0.167 Uiso 0.500(0) 1 calc R U P A -1
C2A C 1.019(4) 0.563(2) 0.4262(9) 0.139(4) Uani 0.500(0) 1 d D U P A -1
H2AA H 1.100524 0.574253 0.371376 0.167 Uiso 0.500(0) 1 calc R U P A -1
H2AB H 0.895151 0.600724 0.419554 0.167 Uiso 0.500(0) 1 calc R U P A -1
C3A C 1.086(3) 0.597(2) 0.4995(10) 0.139(4) Uani 0.500(0) 1 d D U P A -1
H3AA H 1.052032 0.679898 0.501650 0.167 Uiso 0.500(0) 1 calc R U P A -1
H3AB H 1.218866 0.577737 0.493856 0.167 Uiso 0.500(0) 1 calc R U P A -1
C4A C 1.000(3) 0.533(2) 0.5789(8) 0.139(4) Uani 0.500(0) 1 d D U P A -1
H4AA H 0.871969 0.566601 0.592973 0.167 Uiso 0.500(0) 1 calc R U P A -1
H4AB H 1.062605 0.536105 0.628160 0.167 Uiso 0.500(0) 1 calc R U P A -1
O1A O 1.015(2) 0.4121(19) 0.5607(8) 0.139(4) Uani 0.500(0) 1 d D U P A -1
C1 C 0.3673(6) 0.9497(3) 0.9328(3) 0.0273(8) Uani 1 1 d . . . . .
H1 H 0.411685 1.014769 0.950693 0.033 Uiso 1 1 calc R U . . .
C2 C 0.2275(5) 0.9952(3) 0.8721(2) 0.0244(8) Uani 1 1 d . . . . .
H2A H 0.126263 1.045723 0.901487 0.029 Uiso 1 1 calc R U . . .
H2B H 0.283336 1.040268 0.820731 0.029 Uiso 1 1 calc R U . . .
C3 C 0.1562(5) 0.8968(3) 0.8444(2) 0.0201(7) Uani 1 1 d . . . . .
C4 C 0.0729(5) 0.8261(3) 0.9251(2) 0.0237(8) Uani 1 1 d . . . . .
H4A H -0.029380 0.874172 0.956057 0.028 Uiso 1 1 calc R U . . .
H4B H 0.026552 0.762237 0.907908 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2148(5) 0.7799(3) 0.9843(2) 0.0246(8) Uani 1 1 d . . . . .
H5 H 0.159260 0.734163 1.036197 0.029 Uiso 1 1 calc R U . . .
C6 C 0.2834(6) 0.8795(4) 1.0123(3) 0.0297(9) Uani 1 1 d . . . . .
H6A H 0.182191 0.927652 1.043784 0.036 Uiso 1 1 calc R U . . .
H6B H 0.374359 0.850129 1.051042 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5249(5) 0.8741(3) 0.8868(3) 0.0275(8) Uani 1 1 d . . . . .
H7A H 0.615009 0.844309 0.925941 0.033 Uiso 1 1 calc R U . . .
H7B H 0.583719 0.919074 0.836271 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3145(5) 0.8213(3) 0.7985(2) 0.0213(7) Uani 1 1 d . . . . .
H8A H 0.369163 0.865593 0.746400 0.026 Uiso 1 1 calc R U . . .
H8B H 0.270764 0.757142 0.780228 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4581(5) 0.7748(3) 0.8576(2) 0.0221(7) Uani 1 1 d . . . . .
C10 C 0.3724(5) 0.7043(3) 0.9371(2) 0.0243(8) Uani 1 1 d . . . . .
H10A H 0.328759 0.639726 0.919467 0.029 Uiso 1 1 calc R U . . .
H10B H 0.463112 0.673561 0.975752 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6219(5) 0.7065(4) 0.8082(3) 0.0287(8) Uani 1 1 d . . . . .
H11A H 0.677092 0.758286 0.761155 0.034 Uiso 1 1 calc R U . . .
H11B H 0.711919 0.677483 0.847494 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5316(6) 0.6158(4) 0.6909(3) 0.0329(10) Uani 1 1 d . . . . .
C13 C 0.5274(6) 0.4967(4) 0.6768(3) 0.0321(9) Uani 1 1 d . . . . .
C14 C 0.4763(7) 0.4542(4) 0.6102(3) 0.0377(11) Uani 1 1 d . . . . .
H14 H 0.419513 0.503283 0.566943 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5104(6) 0.3383(4) 0.6083(3) 0.0341(10) Uani 1 1 d . . . . .
H15 H 0.478996 0.307071 0.562351 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5910(6) 0.2654(4) 0.6734(2) 0.0286(9) Uani 1 1 d . . . . .
C17 C 0.6281(6) 0.3098(4) 0.7445(2) 0.0284(8) Uani 1 1 d . . . . .
H17 H 0.674351 0.261186 0.790903 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5956(6) 0.4251(4) 0.7447(2) 0.0297(9) Uani 1 1 d . . . . .
C19 C 0.6263(5) 0.4976(3) 0.8077(2) 0.0264(8) Uani 1 1 d . . . . .
C20 C 0.6344(6) 0.1406(4) 0.6724(2) 0.0278(8) Uani 1 1 d . . . . .
C21 C 0.6899(5) 0.0901(3) 0.5891(2) 0.0237(8) Uani 1 1 d . . . . .
C22 C 0.7729(5) 0.1498(3) 0.5154(2) 0.0223(7) Uani 1 1 d . . . . .
H22 H 0.792819 0.225530 0.515261 0.027 Uiso 1 1 calc R U . . .
C23 C 0.8244(5) 0.0946(3) 0.4432(2) 0.0208(7) Uani 1 1 d . . . . .
C24 C 0.9118(5) 0.1352(3) 0.3564(2) 0.0207(7) Uani 1 1 d . . . . .
C25 C 0.8602(6) -0.0476(3) 0.3536(3) 0.0281(9) Uani 1 1 d . . . . .
C26 C 0.7956(5) -0.0159(3) 0.4424(2) 0.0239(8) Uani 1 1 d . . . . .
C27 C 0.7170(6) -0.0766(3) 0.5157(3) 0.0294(9) Uani 1 1 d . . . . .
H27 H 0.699394 -0.152730 0.515614 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6656(5) -0.0224(3) 0.5885(3) 0.0276(8) Uani 1 1 d . . . . .
H28 H 0.612345 -0.062211 0.639580 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9912(5) 0.0596(4) 0.2138(2) 0.0265(8) Uani 1 1 d . . . . .
H29A H 1.055176 -0.014976 0.197728 0.032 Uiso 1 1 calc R U . . .
H29B H 1.079971 0.112839 0.202238 0.032 Uiso 1 1 calc R U . . .
C30 C 1.0816(6) 0.4215(4) 0.8654(3) 0.0330(9) Uani 1 1 d . . . . .
H30 H 0.957525 0.424446 0.898486 0.040 Uiso 1 1 calc R U . . .
N1 N 0.5828(5) 0.6106(3) 0.7715(2) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.9258(5) 0.0471(3) 0.3058(2) 0.0235(7) Uani 1 1 d . . . . .
O1 O 0.5032(5) 0.7012(3) 0.64113(18) 0.0392(8) Uani 1 1 d . . . . .
O2 O 0.6789(4) 0.4687(3) 0.87677(18) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.6297(5) 0.0783(3) 0.73994(19) 0.0369(7) Uani 1 1 d . . . . .
O4 O 0.9654(4) 0.2248(2) 0.33132(17) 0.0271(6) Uani 1 1 d . . . . .
O5 O 0.8602(6) -0.1365(3) 0.3267(2) 0.0477(10) Uani 1 1 d . . . . .
Cl1 Cl 1.09087(15) 0.55084(8) 0.79824(7) 0.0357(3) Uani 1 1 d . . . . .
Cl2 Cl 1.11925(18) 0.30843(9) 0.80238(9) 0.0478(4) Uani 1 1 d . . . . .
Cl3 Cl 1.2340(2) 0.40300(13) 0.93907(10) 0.0601(4) 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
C1A O1A 1.519(9) . ?
C1A C2A 1.622(18) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.486(17) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.496(15) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A O1A 1.508(10) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C1 C7 1.523(6) . ?
C1 C6 1.528(6) . ?
C1 C2 1.535(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.533(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.526(5) . ?
C3 C4 1.542(5) . ?
C3 C29 1.548(5) 2_666 ?
C4 C5 1.531(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.531(6) . ?
C5 C6 1.537(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.536(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.541(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.532(6) . ?
C9 C10 1.535(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.461(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.215(5) . ?
C12 N1 1.391(5) . ?
C12 C13 1.490(6) . ?
C13 C14 1.378(7) . ?
C13 C18 1.394(5) . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(6) . ?
C16 C20 1.483(6) . ?
C17 C18 1.368(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.491(6) . ?
C19 O2 1.215(5) . ?
C19 N1 1.405(5) . ?
C20 O3 1.218(5) . ?
C20 C21 1.503(6) . ?
C21 C28 1.400(6) . ?
C21 C22 1.401(5) . ?
C22 C23 1.375(5) . ?
C22 H22 0.9500 . ?
C23 C26 1.388(5) . ?
C23 C24 1.484(5) . ?
C24 O4 1.212(5) . ?
C24 N2 1.401(5) . ?
C25 O5 1.209(5) . ?
C25 N2 1.398(5) . ?
C25 C26 1.496(6) . ?
C26 C27 1.389(6) . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N2 1.459(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl3 1.749(5) . ?
C30 Cl2 1.760(5) . ?
C30 Cl1 1.764(4) . ?
C30 H30 1.0000 . ?

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
O1A C1A C2A 111.6(8) . . ?
O1A C1A H1AA 109.3 . . ?
C2A C1A H1AA 109.3 . . ?
O1A C1A H1AB 109.3 . . ?
C2A C1A H1AB 109.3 . . ?
H1AA C1A H1AB 108.0 . . ?
C3A C2A C1A 96.0(15) . . ?
C3A C2A H2AA 112.5 . . ?
C1A C2A H2AA 112.5 . . ?
C3A C2A H2AB 112.5 . . ?
C1A C2A H2AB 112.5 . . ?
H2AA C2A H2AB 110.1 . . ?
C2A C3A C4A 106.4(12) . . ?
C2A C3A H3AA 110.4 . . ?
C4A C3A H3AA 110.4 . . ?
C2A C3A H3AB 110.4 . . ?
C4A C3A H3AB 110.4 . . ?
H3AA C3A H3AB 108.6 . . ?
C3A C4A O1A 106.9(13) . . ?
C3A C4A H4AA 110.3 . . ?
O1A C4A H4AA 110.3 . . ?
C3A C4A H4AB 110.3 . . ?
O1A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.6 . . ?
C4A O1A C1A 100.4(7) . . ?
C7 C1 C6 108.6(3) . . ?
C7 C1 C2 109.5(3) . . ?
C6 C1 C2 110.2(3) . . ?
C7 C1 H1 109.5 . . ?
C6 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
C3 C2 C1 110.4(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C8 C3 C2 108.4(3) . . ?
C8 C3 C4 108.6(3) . . ?
C2 C3 C4 109.0(3) . . ?
C8 C3 C29 111.1(3) . 2_666 ?
C2 C3 C29 111.6(3) . 2_666 ?
C4 C3 C29 108.2(3) . 2_666 ?
C5 C4 C3 110.1(3) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C10 C5 C4 109.9(3) . . ?
C10 C5 C6 109.7(3) . . ?
C4 C5 C6 109.4(3) . . ?
C10 C5 H5 109.3 . . ?
C4 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C1 C6 C5 109.2(3) . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C1 C7 C9 110.0(3) . . ?
C1 C7 H7A 109.7 . . ?
C9 C7 H7A 109.7 . . ?
C1 C7 H7B 109.7 . . ?
C9 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 C9 111.0(3) . . ?
C3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 C9 C10 112.7(3) . . ?
C11 C9 C7 106.9(3) . . ?
C10 C9 C7 108.7(3) . . ?
C11 C9 C8 110.1(3) . . ?
C10 C9 C8 108.8(3) . . ?
C7 C9 C8 109.6(3) . . ?
C5 C10 C9 109.2(3) . . ?
C5 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C5 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C9 114.9(3) . . ?
N1 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O1 C12 N1 126.0(4) . . ?
O1 C12 C13 127.4(4) . . ?
N1 C12 C13 106.6(3) . . ?
C14 C13 C18 121.5(4) . . ?
C14 C13 C12 130.8(4) . . ?
C18 C13 C12 107.7(4) . . ?
C13 C14 C15 117.9(4) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 C20 117.3(4) . . ?
C15 C16 C20 122.7(4) . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 121.2(4) . . ?
C17 C18 C19 130.9(4) . . ?
C13 C18 C19 107.9(4) . . ?
O2 C19 N1 125.1(4) . . ?
O2 C19 C18 128.8(4) . . ?
N1 C19 C18 106.1(3) . . ?
O3 C20 C16 119.7(4) . . ?
O3 C20 C21 119.5(4) . . ?
C16 C20 C21 120.8(3) . . ?
C28 C21 C22 120.4(4) . . ?
C28 C21 C20 117.6(3) . . ?
C22 C21 C20 121.8(4) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
C22 C23 C26 121.9(3) . . ?
C22 C23 C24 129.9(3) . . ?
C26 C23 C24 108.2(3) . . ?
O4 C24 N2 124.6(3) . . ?
O4 C24 C23 129.0(3) . . ?
N2 C24 C23 106.4(3) . . ?
O5 C25 N2 125.3(4) . . ?
O5 C25 C26 128.6(4) . . ?
N2 C25 C26 106.1(3) . . ?
C27 C26 C23 121.1(4) . . ?
C27 C26 C25 131.0(4) . . ?
C23 C26 C25 107.9(3) . . ?
C28 C27 C26 117.5(4) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C27 C28 C21 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C21 C28 H28 119.2 . . ?
N2 C29 C3 115.0(3) . 2_666 ?
N2 C29 H29A 108.5 . . ?
C3 C29 H29A 108.5 2_666 . ?
N2 C29 H29B 108.5 . . ?
C3 C29 H29B 108.5 2_666 . ?
H29A C29 H29B 107.5 . . ?
Cl3 C30 Cl2 112.2(3) . . ?
Cl3 C30 Cl1 110.8(2) . . ?
Cl2 C30 Cl1 109.7(2) . . ?
Cl3 C30 H30 108.0 . . ?
Cl2 C30 H30 108.0 . . ?
Cl1 C30 H30 108.0 . . ?
C12 N1 C19 111.3(4) . . ?
C12 N1 C11 125.4(3) . . ?
C19 N1 C11 122.3(3) . . ?
C25 N2 C24 111.3(3) . . ?
C25 N2 C29 126.3(3) . . ?
C24 N2 C29 122.3(3) . . ?

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
O1A C1A C2A C3A 24(3) . . . . ?
C1A C2A C3A C4A -40(2) . . . . ?
C2A C3A C4A O1A 45(2) . . . . ?
C3A C4A O1A C1A -26(2) . . . . ?
C2A C1A O1A C4A 0(3) . . . . ?
C7 C1 C2 C3 60.5(4) . . . . ?
C6 C1 C2 C3 -59.0(4) . . . . ?
C1 C2 C3 C8 -59.8(4) . . . . ?
C1 C2 C3 C4 58.2(4) . . . . ?
C1 C2 C3 C29 177.5(3) . . . 2_666 ?
C8 C3 C4 C5 58.7(4) . . . . ?
C2 C3 C4 C5 -59.2(4) . . . . ?
C29 C3 C4 C5 179.3(3) 2_666 . . . ?
C3 C4 C5 C10 -60.0(4) . . . . ?
C3 C4 C5 C6 60.5(4) . . . . ?
C7 C1 C6 C5 -60.7(4) . . . . ?
C2 C1 C6 C5 59.3(4) . . . . ?
C10 C5 C6 C1 60.6(4) . . . . ?
C4 C5 C6 C1 -60.1(4) . . . . ?
C6 C1 C7 C9 61.4(4) . . . . ?
C2 C1 C7 C9 -59.0(4) . . . . ?
C2 C3 C8 C9 59.0(4) . . . . ?
C4 C3 C8 C9 -59.2(4) . . . . ?
C29 C3 C8 C9 -178.1(3) 2_666 . . . ?
C1 C7 C9 C11 177.2(3) . . . . ?
C1 C7 C9 C10 -60.9(4) . . . . ?
C1 C7 C9 C8 57.9(4) . . . . ?
C3 C8 C9 C11 -175.8(3) . . . . ?
C3 C8 C9 C10 60.2(4) . . . . ?
C3 C8 C9 C7 -58.5(4) . . . . ?
C4 C5 C10 C9 60.4(4) . . . . ?
C6 C5 C10 C9 -60.0(4) . . . . ?
C11 C9 C10 C5 178.0(3) . . . . ?
C7 C9 C10 C5 59.6(4) . . . . ?
C8 C9 C10 C5 -59.7(4) . . . . ?
C10 C9 C11 N1 63.4(4) . . . . ?
C7 C9 C11 N1 -177.2(3) . . . . ?
C8 C9 C11 N1 -58.2(4) . . . . ?
O1 C12 C13 C14 -6.6(8) . . . . ?
N1 C12 C13 C14 176.0(5) . . . . ?
O1 C12 C13 C18 170.7(5) . . . . ?
N1 C12 C13 C18 -6.6(5) . . . . ?
C18 C13 C14 C15 -6.0(7) . . . . ?
C12 C13 C14 C15 171.0(5) . . . . ?
C13 C14 C15 C16 1.4(7) . . . . ?
C14 C15 C16 C17 3.9(7) . . . . ?
C14 C15 C16 C20 -178.2(4) . . . . ?
C15 C16 C17 C18 -4.6(6) . . . . ?
C20 C16 C17 C18 177.4(4) . . . . ?
C16 C17 C18 C13 0.1(6) . . . . ?
C16 C17 C18 C19 -177.5(4) . . . . ?
C14 C13 C18 C17 5.3(7) . . . . ?
C12 C13 C18 C17 -172.3(4) . . . . ?
C14 C13 C18 C19 -176.5(4) . . . . ?
C12 C13 C18 C19 5.8(5) . . . . ?
C17 C18 C19 O2 -4.7(8) . . . . ?
C13 C18 C19 O2 177.4(4) . . . . ?
C17 C18 C19 N1 174.9(4) . . . . ?
C13 C18 C19 N1 -3.0(5) . . . . ?
C17 C16 C20 O3 29.2(6) . . . . ?
C15 C16 C20 O3 -148.8(4) . . . . ?
C17 C16 C20 C21 -148.9(4) . . . . ?
C15 C16 C20 C21 33.2(6) . . . . ?
O3 C20 C21 C28 24.8(6) . . . . ?
C16 C20 C21 C28 -157.2(4) . . . . ?
O3 C20 C21 C22 -151.5(4) . . . . ?
C16 C20 C21 C22 26.5(6) . . . . ?
C28 C21 C22 C23 1.5(5) . . . . ?
C20 C21 C22 C23 177.7(4) . . . . ?
C21 C22 C23 C26 0.2(6) . . . . ?
C21 C22 C23 C24 179.1(4) . . . . ?
C22 C23 C24 O4 4.1(7) . . . . ?
C26 C23 C24 O4 -176.8(4) . . . . ?
C22 C23 C24 N2 -176.9(4) . . . . ?
C26 C23 C24 N2 2.1(4) . . . . ?
C22 C23 C26 C27 -1.6(6) . . . . ?
C24 C23 C26 C27 179.2(3) . . . . ?
C22 C23 C26 C25 177.7(4) . . . . ?
C24 C23 C26 C25 -1.5(4) . . . . ?
O5 C25 C26 C27 -1.4(8) . . . . ?
N2 C25 C26 C27 179.5(4) . . . . ?
O5 C25 C26 C23 179.4(4) . . . . ?
N2 C25 C26 C23 0.3(4) . . . . ?
C23 C26 C27 C28 1.3(6) . . . . ?
C25 C26 C27 C28 -177.8(4) . . . . ?
C26 C27 C28 C21 0.4(6) . . . . ?
C22 C21 C28 C27 -1.9(6) . . . . ?
C20 C21 C28 C27 -178.2(4) . . . . ?
O1 C12 N1 C19 -172.6(4) . . . . ?
C13 C12 N1 C19 4.8(5) . . . . ?
O1 C12 N1 C11 -3.9(7) . . . . ?
C13 C12 N1 C11 173.6(4) . . . . ?
O2 C19 N1 C12 178.3(4) . . . . ?
C18 C19 N1 C12 -1.3(5) . . . . ?
O2 C19 N1 C11 9.2(6) . . . . ?
C18 C19 N1 C11 -170.4(3) . . . . ?
C9 C11 N1 C12 88.1(5) . . . . ?
C9 C11 N1 C19 -104.4(4) . . . . ?
O5 C25 N2 C24 -178.0(4) . . . . ?
C26 C25 N2 C24 1.1(4) . . . . ?
O5 C25 N2 C29 5.6(7) . . . . ?
C26 C25 N2 C29 -175.3(3) . . . . ?
O4 C24 N2 C25 177.0(4) . . . . ?
C23 C24 N2 C25 -2.0(4) . . . . ?
O4 C24 N2 C29 -6.4(6) . . . . ?
C23 C24 N2 C29 174.6(3) . . . . ?
C3 C29 N2 C25 85.5(5) 2_666 . . . ?
C3 C29 N2 C24 -90.5(4) 2_666 . . . ?

_refine_diff_density_max         2.871
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1982946'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-03 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         ?
_chemical_formula_sum            'C64 H58.01 Cl5.97 N4 O12'
_chemical_formula_weight         1286.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   7.6781(5)
_cell_length_b                   12.0451(8)
_cell_length_c                   15.9522(11)
_cell_angle_alpha                81.688(3)
_cell_angle_beta                 81.540(3)
_cell_angle_gamma                79.019(3)
_cell_volume                     1422.19(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.332
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            17776
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.765
_diffrn_reflns_theta_max         79.563
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5675
_reflns_number_gt                4227
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle 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)+(0.1148P)²+3.6188P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5675
_refine_ls_number_parameters     446
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0868
_refine_ls_wR_factor_ref         0.2485
_refine_ls_wR_factor_gt          0.2291
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.052
_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
O1A O -0.0986(17) 0.6075(8) 0.5116(8) 0.095(3) Uani 0.5008(10) 1 d . U P A -1
O2A O 0.0056(19) 0.4501(15) 0.4308(9) 0.094(4) Uani 0.5008(10) 1 d . U P A -1
C1A C -0.025(4) 0.575(3) 0.4381(17) 0.078(5) Uani 0.5008(10) 1 d . U P A -1
H1AA H 0.091289 0.601053 0.423931 0.093 Uiso 0.5008(10) 1 calc R U P A -1
H1AB H -0.101861 0.614560 0.394314 0.093 Uiso 0.5008(10) 1 calc R U P A -1
C2A C -0.0526(17) 0.3810(11) 0.5070(10) 0.079(3) Uani 0.5008(10) 1 d . U P A -1
H2A1 H -0.183651 0.385541 0.511215 0.094 Uiso 0.5008(10) 1 calc R U P A -1
H2A2 H 0.003653 0.300648 0.502358 0.094 Uiso 0.5008(10) 1 calc R U P A -1
C3A C -0.014(4) 0.411(2) 0.5775(17) 0.070(5) Uani 0.5008(10) 1 d . U P A -1
H3A1 H 0.117985 0.393627 0.575886 0.084 Uiso 0.5008(10) 1 calc R U P A -1
H3A2 H -0.063205 0.360246 0.625927 0.084 Uiso 0.5008(10) 1 calc R U P A -1
C4A C -0.067(3) 0.5181(15) 0.5964(12) 0.081(5) Uani 0.5008(10) 1 d . U P A -1
H4AA H 0.025004 0.539380 0.625664 0.097 Uiso 0.5008(10) 1 calc R U P A -1
H4AB H -0.179291 0.522524 0.636050 0.097 Uiso 0.5008(10) 1 calc R U P A -1
C1 C 0.6345(6) 0.0507(3) 0.0680(3) 0.0337(9) Uani 1 1 d . . . . .
H1 H 0.592841 -0.014828 0.049819 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7152(6) 0.1210(3) -0.0105(2) 0.0353(9) Uani 1 1 d . . . . .
H2A H 0.624639 0.149313 -0.050376 0.042 Uiso 1 1 calc R U . . .
H2B H 0.817658 0.072876 -0.040588 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7776(5) 0.2216(3) 0.0177(2) 0.0305(8) Uani 1 1 d . . . . .
H3 H 0.830528 0.267746 -0.033573 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9193(5) 0.1759(3) 0.0776(2) 0.0293(8) Uani 1 1 d . . . . .
H4A H 0.963513 0.240334 0.094640 0.035 Uiso 1 1 calc R U . . .
H4B H 1.021620 0.127755 0.047508 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8410(5) 0.1049(3) 0.1581(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.7742(5) 0.0055(3) 0.1300(2) 0.0316(8) Uani 1 1 d . . . . .
H6A H 0.720388 -0.039732 0.180644 0.038 Uiso 1 1 calc R U . . .
H6B H 0.876117 -0.045043 0.101705 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4759(5) 0.1260(3) 0.1127(3) 0.0352(9) Uani 1 1 d . . . . .
H7A H 0.420052 0.080543 0.162575 0.042 Uiso 1 1 calc R U . . .
H7B H 0.385287 0.155120 0.073007 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6188(5) 0.2965(3) 0.0633(2) 0.0303(8) Uani 1 1 d . . . . .
H8A H 0.527696 0.326344 0.024026 0.036 Uiso 1 1 calc R U . . .
H8B H 0.659105 0.362026 0.080875 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5366(5) 0.2264(3) 0.1423(2) 0.0279(8) Uani 1 1 d . . . . .
C10 C 0.6811(5) 0.1806(3) 0.2018(2) 0.0278(8) Uani 1 1 d . . . . .
H10A H 0.721961 0.245406 0.220172 0.033 Uiso 1 1 calc R U . . .
H10B H 0.629034 0.136243 0.253448 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3727(5) 0.2945(3) 0.1901(3) 0.0350(9) Uani 1 1 d . . . . .
H11A H 0.283101 0.323858 0.149986 0.042 Uiso 1 1 calc R U . . .
H11B H 0.319329 0.242093 0.236049 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3669(5) 0.5041(3) 0.1919(2) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.3970(6) 0.5744(3) 0.2559(2) 0.0355(9) Uani 1 1 d . . . . .
C14 C 0.3671(5) 0.6912(3) 0.2563(2) 0.0353(9) Uani 1 1 d . . . . .
H14 H 0.320991 0.741290 0.209970 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4074(5) 0.7335(3) 0.3276(2) 0.0363(9) Uani 1 1 d . . . . .
C16 C 0.4859(6) 0.6586(4) 0.3929(3) 0.0426(11) Uani 1 1 d . . . . .
H16 H 0.519943 0.688379 0.438909 0.051 Uiso 1 1 calc R U . . .
C17 C 0.5146(7) 0.5406(4) 0.3912(3) 0.0465(12) Uani 1 1 d . . . . .
H17 H 0.568025 0.489610 0.435197 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4632(6) 0.5008(3) 0.3240(2) 0.0400(10) Uani 1 1 d . . . . .
C19 C 0.4583(6) 0.3822(3) 0.3093(2) 0.0397(10) Uani 1 1 d . . . . .
C20 C 0.3676(5) 0.8595(3) 0.3288(2) 0.0343(9) Uani 1 1 d . . . . .
C21 C 0.3121(5) 0.9099(3) 0.4111(2) 0.0300(8) Uani 1 1 d . . . . .
C22 C 0.3324(5) 1.0222(3) 0.4129(3) 0.0357(9) Uani 1 1 d . . . . .
H22 H 0.384139 1.062556 0.362721 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2794(6) 1.0766(3) 0.4858(3) 0.0387(10) Uani 1 1 d . . . . .
H23 H 0.294916 1.152911 0.486346 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2030(6) 1.0158(3) 0.5577(2) 0.0320(9) Uani 1 1 d . . . . .
C25 C 0.1365(6) 1.0466(3) 0.6450(3) 0.0386(10) Uani 1 1 d . . . . .
C26 C 0.0926(5) 0.8637(3) 0.6414(2) 0.0272(8) Uani 1 1 d . . . . .
C27 C 0.1782(5) 0.9054(3) 0.5559(2) 0.0255(7) Uani 1 1 d . . . . .
C28 C 0.2306(5) 0.8502(3) 0.4838(2) 0.0260(7) Uani 1 1 d . . . . .
H28 H 0.212103 0.774508 0.483421 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0110(5) 0.9381(3) 0.7830(2) 0.0344(9) Uani 1 1 d . . . . .
H29A H -0.073975 0.883791 0.793285 0.041 Uiso 1 1 calc R U . . .
H29B H -0.055661 1.012373 0.798805 0.041 Uiso 1 1 calc R U . . .
C30 C 0.9028(15) 0.5779(8) 0.1270(11) 0.203(8) Uani 1 1 d . . . . .
H30 H 1.023097 0.572746 0.092398 0.244 Uiso 1 1 calc R U . B 2
N1 N 0.4074(5) 0.3902(3) 0.2280(2) 0.0351(8) Uani 1 1 d . . . . .
N2 N 0.0762(4) 0.9516(2) 0.6919(2) 0.0307(7) Uani 1 1 d . . . . .
O1 O 0.3163(4) 0.5346(2) 0.12284(18) 0.0388(7) Uani 1 1 d . . . . .
O2 O 0.4851(5) 0.2957(2) 0.35814(18) 0.0495(9) Uani 1 1 d . . . . .
O3 O 0.3766(5) 0.9218(3) 0.26146(18) 0.0470(8) Uani 1 1 d . . . . .
O4 O 0.1314(6) 1.1363(2) 0.6726(2) 0.0629(11) Uani 1 1 d . . . . .
O5 O 0.0431(4) 0.7732(2) 0.66497(16) 0.0334(6) Uani 1 1 d . . . . .
Cl1A Cl 0.8775(3) 0.69390(15) 0.19642(16) 0.0662(7) Uani 0.664(3) 1 d . . P C 2
Cl2A Cl 0.9069(3) 0.45641(16) 0.20584(13) 0.0563(6) Uani 0.664(3) 1 d . . P C 2
Cl3A Cl 0.7617(4) 0.5990(3) 0.06605(19) 0.0930(10) Uani 0.664(3) 1 d . . P C 2
Cl1B Cl 0.8230(11) 0.5970(6) 0.2522(4) 0.108(2) Uani 0.331(3) 1 d D . P C 3
Cl2B Cl 0.7903(11) 0.4809(6) 0.1439(5) 0.117(3) Uani 0.331(3) 1 d D . P C 3
Cl3B Cl 0.7716(14) 0.6921(8) 0.1111(8) 0.161(4) Uani 0.331(3) 1 d . . P C 3


_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
O1A C1A 1.30(3) . ?
O1A C4A 1.62(2) . ?
O2A C2A 1.43(2) . ?
O2A C1A 1.50(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.32(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.34(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C1 C7 1.525(6) . ?
C1 C2 1.528(5) . ?
C1 C6 1.536(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.531(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(5) . ?
C3 C8 1.530(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.547(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.526(5) . ?
C5 C6 1.535(5) . ?
C5 C29 1.547(5) 2_666 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.532(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.536(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.531(5) . ?
C9 C10 1.537(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.460(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.206(5) . ?
C12 N1 1.404(5) . ?
C12 C13 1.486(6) . ?
C13 C14 1.382(6) . ?
C13 C18 1.391(5) . ?
C14 C15 1.407(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(5) . ?
C15 C20 1.493(6) . ?
C16 C17 1.401(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.490(6) . ?
C19 O2 1.211(4) . ?
C19 N1 1.394(5) . ?
C20 O3 1.219(4) . ?
C20 C21 1.497(6) . ?
C21 C22 1.395(5) . ?
C21 C28 1.404(5) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 C27 1.383(5) . ?
C24 C25 1.486(6) . ?
C25 O4 1.215(5) . ?
C25 N2 1.392(5) . ?
C26 O5 1.212(4) . ?
C26 N2 1.398(5) . ?
C26 C27 1.486(5) . ?
C27 C28 1.382(5) . ?
C28 H28 0.9500 . ?
C29 N2 1.461(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl3A 1.523(17) . ?
C30 Cl2B 1.552(14) . ?
C30 Cl3B 1.555(13) . ?
C30 Cl2A 1.784(10) . ?
C30 Cl1A 1.870(17) . ?
C30 Cl1B 2.034(18) . ?
C30 H30 1.0000 . ?
Cl1B Cl3B 2.426(13) . ?
Cl1B Cl2B 2.443(7) . ?

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
C1A O1A C4A 117.8(16) . . ?
C2A O2A C1A 114.6(13) . . ?
O1A C1A O2A 117.3(18) . . ?
O1A C1A H1AA 108.0 . . ?
O2A C1A H1AA 108.0 . . ?
O1A C1A H1AB 108.0 . . ?
O2A C1A H1AB 108.0 . . ?
H1AA C1A H1AB 107.2 . . ?
C3A C2A O2A 113.7(13) . . ?
C3A C2A H2A1 108.8 . . ?
O2A C2A H2A1 108.8 . . ?
C3A C2A H2A2 108.8 . . ?
O2A C2A H2A2 108.8 . . ?
H2A1 C2A H2A2 107.7 . . ?
C2A C3A C4A 121(2) . . ?
C2A C3A H3A1 107.2 . . ?
C4A C3A H3A1 107.2 . . ?
C2A C3A H3A2 107.2 . . ?
C4A C3A H3A2 107.2 . . ?
H3A1 C3A H3A2 106.8 . . ?
C3A C4A O1A 111.7(16) . . ?
C3A C4A H4AA 109.3 . . ?
O1A C4A H4AA 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
O1A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C7 C1 C2 109.0(3) . . ?
C7 C1 C6 109.3(3) . . ?
C2 C1 C6 110.4(3) . . ?
C7 C1 H1 109.4 . . ?
C2 C1 H1 109.4 . . ?
C6 C1 H1 109.4 . . ?
C1 C2 C3 109.1(3) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 110.1(3) . . ?
C4 C3 C2 108.9(3) . . ?
C8 C3 C2 109.8(3) . . ?
C4 C3 H3 109.3 . . ?
C8 C3 H3 109.3 . . ?
C2 C3 H3 109.3 . . ?
C3 C4 C5 110.6(3) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 108.3(3) . . ?
C10 C5 C29 111.7(3) . 2_666 ?
C6 C5 C29 111.4(3) . 2_666 ?
C10 C5 C4 108.3(3) . . ?
C6 C5 C4 108.5(3) . . ?
C29 C5 C4 108.5(3) 2_666 . ?
C5 C6 C1 110.2(3) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C1 C7 C9 110.4(3) . . ?
C1 C7 H7A 109.6 . . ?
C9 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C9 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C3 C8 C9 109.8(3) . . ?
C3 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C3 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C11 C9 C7 107.4(3) . . ?
C11 C9 C8 113.0(3) . . ?
C7 C9 C8 108.2(3) . . ?
C11 C9 C10 110.4(3) . . ?
C7 C9 C10 109.2(3) . . ?
C8 C9 C10 108.6(3) . . ?
C5 C10 C9 111.7(3) . . ?
C5 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C5 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N1 C11 C9 115.3(3) . . ?
N1 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O1 C12 N1 125.0(4) . . ?
O1 C12 C13 128.9(4) . . ?
N1 C12 C13 106.1(3) . . ?
C14 C13 C18 121.3(4) . . ?
C14 C13 C12 130.9(3) . . ?
C18 C13 C12 107.8(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 C20 122.5(4) . . ?
C14 C15 C20 117.2(3) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 121.7(4) . . ?
C17 C18 C19 130.2(3) . . ?
C13 C18 C19 108.1(4) . . ?
O2 C19 N1 125.9(4) . . ?
O2 C19 C18 128.1(4) . . ?
N1 C19 C18 106.0(3) . . ?
O3 C20 C15 119.2(4) . . ?
O3 C20 C21 119.8(4) . . ?
C15 C20 C21 120.9(3) . . ?
C22 C21 C28 119.8(4) . . ?
C22 C21 C20 118.2(3) . . ?
C28 C21 C20 121.9(3) . . ?
C23 C22 C21 122.0(4) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 117.6(3) . . ?
C24 C23 H23 121.2 . . ?
C22 C23 H23 121.2 . . ?
C27 C24 C23 120.8(4) . . ?
C27 C24 C25 107.8(3) . . ?
C23 C24 C25 131.4(3) . . ?
O4 C25 N2 124.9(4) . . ?
O4 C25 C24 128.6(4) . . ?
N2 C25 C24 106.6(3) . . ?
O5 C26 N2 125.1(3) . . ?
O5 C26 C27 128.8(3) . . ?
N2 C26 C27 106.1(3) . . ?
C28 C27 C24 122.2(3) . . ?
C28 C27 C26 129.6(3) . . ?
C24 C27 C26 108.2(3) . . ?
C27 C28 C21 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C21 C28 H28 121.2 . . ?
N2 C29 C5 114.5(3) . 2_666 ?
N2 C29 H29A 108.6 . . ?
C5 C29 H29A 108.6 2_666 . ?
N2 C29 H29B 108.6 . . ?
C5 C29 H29B 108.6 2_666 . ?
H29A C29 H29B 107.6 . . ?
Cl2B C30 Cl3B 107.3(9) . . ?
Cl3A C30 Cl2A 118.1(8) . . ?
Cl3A C30 Cl1A 113.0(5) . . ?
Cl2A C30 Cl1A 100.5(9) . . ?
Cl2B C30 Cl1B 84.7(6) . . ?
Cl3B C30 Cl1B 83.9(8) . . ?
Cl3A C30 H30 108.2 . . ?
Cl2A C30 H30 108.2 . . ?
Cl1A C30 H30 108.2 . . ?
C19 N1 C12 111.6(3) . . ?
C19 N1 C11 124.4(3) . . ?
C12 N1 C11 123.3(3) . . ?
C25 N2 C26 111.2(3) . . ?
C25 N2 C29 126.7(3) . . ?
C26 N2 C29 122.0(3) . . ?
C30 Cl1B Cl3B 39.6(4) . . ?
C30 Cl1B Cl2B 39.2(4) . . ?
Cl3B Cl1B Cl2B 61.9(3) . . ?
C30 Cl2B Cl1B 56.0(7) . . ?
C30 Cl3B Cl1B 56.5(8) . . ?

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
C4A O1A C1A O2A 28(3) . . . . ?
C2A O2A C1A O1A 1(3) . . . . ?
C1A O2A C2A C3A -42(2) . . . . ?
O2A C2A C3A C4A 55(3) . . . . ?
C2A C3A C4A O1A -24(3) . . . . ?
C1A O1A C4A C3A -19(2) . . . . ?
C7 C1 C2 C3 60.1(4) . . . . ?
C6 C1 C2 C3 -60.0(4) . . . . ?
C1 C2 C3 C4 60.6(4) . . . . ?
C1 C2 C3 C8 -60.1(4) . . . . ?
C8 C3 C4 C5 59.3(4) . . . . ?
C2 C3 C4 C5 -61.1(4) . . . . ?
C3 C4 C5 C10 -57.9(4) . . . . ?
C3 C4 C5 C6 59.4(4) . . . . ?
C3 C4 C5 C29 -179.3(3) . . . 2_666 ?
C10 C5 C6 C1 59.6(4) . . . . ?
C29 C5 C6 C1 -177.1(3) 2_666 . . . ?
C4 C5 C6 C1 -57.7(4) . . . . ?
C7 C1 C6 C5 -60.7(4) . . . . ?
C2 C1 C6 C5 59.2(4) . . . . ?
C2 C1 C7 C9 -61.2(4) . . . . ?
C6 C1 C7 C9 59.5(4) . . . . ?
C4 C3 C8 C9 -59.8(4) . . . . ?
C2 C3 C8 C9 60.1(4) . . . . ?
C1 C7 C9 C11 -177.3(3) . . . . ?
C1 C7 C9 C8 60.4(4) . . . . ?
C1 C7 C9 C10 -57.6(4) . . . . ?
C3 C8 C9 C11 -178.2(3) . . . . ?
C3 C8 C9 C7 -59.4(4) . . . . ?
C3 C8 C9 C10 59.0(4) . . . . ?
C6 C5 C10 C9 -58.7(4) . . . . ?
C29 C5 C10 C9 178.2(3) 2_666 . . . ?
C4 C5 C10 C9 58.7(4) . . . . ?
C11 C9 C10 C5 175.8(3) . . . . ?
C7 C9 C10 C5 57.9(4) . . . . ?
C8 C9 C10 C5 -59.8(4) . . . . ?
C7 C9 C11 N1 176.3(3) . . . . ?
C8 C9 C11 N1 -64.4(4) . . . . ?
C10 C9 C11 N1 57.3(4) . . . . ?
O1 C12 C13 C14 3.9(8) . . . . ?
N1 C12 C13 C14 -175.3(4) . . . . ?
O1 C12 C13 C18 -177.3(4) . . . . ?
N1 C12 C13 C18 3.5(5) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
C12 C13 C14 C15 179.2(4) . . . . ?
C13 C14 C15 C16 4.0(6) . . . . ?
C13 C14 C15 C20 -177.6(4) . . . . ?
C14 C15 C16 C17 -4.2(7) . . . . ?
C20 C15 C16 C17 177.5(4) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C13 4.8(7) . . . . ?
C16 C17 C18 C19 -172.7(4) . . . . ?
C14 C13 C18 C17 -5.1(7) . . . . ?
C12 C13 C18 C17 176.0(4) . . . . ?
C14 C13 C18 C19 172.9(4) . . . . ?
C12 C13 C18 C19 -6.0(5) . . . . ?
C17 C18 C19 O2 7.0(8) . . . . ?
C13 C18 C19 O2 -170.8(4) . . . . ?
C17 C18 C19 N1 -175.8(5) . . . . ?
C13 C18 C19 N1 6.4(5) . . . . ?
C16 C15 C20 O3 147.6(4) . . . . ?
C14 C15 C20 O3 -30.7(6) . . . . ?
C16 C15 C20 C21 -34.2(6) . . . . ?
C14 C15 C20 C21 147.5(4) . . . . ?
O3 C20 C21 C22 -22.2(6) . . . . ?
C15 C20 C21 C22 159.6(4) . . . . ?
O3 C20 C21 C28 153.6(4) . . . . ?
C15 C20 C21 C28 -24.6(6) . . . . ?
C28 C21 C22 C23 2.1(6) . . . . ?
C20 C21 C22 C23 178.0(4) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C27 -1.1(6) . . . . ?
C22 C23 C24 C25 178.4(4) . . . . ?
C27 C24 C25 O4 -178.6(5) . . . . ?
C23 C24 C25 O4 1.8(8) . . . . ?
C27 C24 C25 N2 0.6(4) . . . . ?
C23 C24 C25 N2 -179.0(4) . . . . ?
C23 C24 C27 C28 1.2(6) . . . . ?
C25 C24 C27 C28 -178.4(3) . . . . ?
C23 C24 C27 C26 -179.4(3) . . . . ?
C25 C24 C27 C26 1.0(4) . . . . ?
O5 C26 C27 C28 -3.6(6) . . . . ?
N2 C26 C27 C28 177.2(3) . . . . ?
O5 C26 C27 C24 177.1(4) . . . . ?
N2 C26 C27 C24 -2.2(4) . . . . ?
C24 C27 C28 C21 0.3(5) . . . . ?
C26 C27 C28 C21 -178.9(3) . . . . ?
C22 C21 C28 C27 -1.9(5) . . . . ?
C20 C21 C28 C27 -177.7(3) . . . . ?
O2 C19 N1 C12 173.0(4) . . . . ?
C18 C19 N1 C12 -4.3(5) . . . . ?
O2 C19 N1 C11 2.1(7) . . . . ?
C18 C19 N1 C11 -175.2(3) . . . . ?
O1 C12 N1 C19 -178.6(4) . . . . ?
C13 C12 N1 C19 0.7(5) . . . . ?
O1 C12 N1 C11 -7.5(6) . . . . ?
C13 C12 N1 C11 171.7(3) . . . . ?
C9 C11 N1 C19 -87.6(5) . . . . ?
C9 C11 N1 C12 102.5(4) . . . . ?
O4 C25 N2 C26 177.2(4) . . . . ?
C24 C25 N2 C26 -2.0(4) . . . . ?
O4 C25 N2 C29 -5.6(7) . . . . ?
C24 C25 N2 C29 175.1(3) . . . . ?
O5 C26 N2 C25 -176.7(4) . . . . ?
C27 C26 N2 C25 2.6(4) . . . . ?
O5 C26 N2 C29 6.0(6) . . . . ?
C27 C26 N2 C29 -174.7(3) . . . . ?
C5 C29 N2 C25 -85.7(5) 2_666 . . . ?
C5 C29 N2 C26 91.2(4) 2_666 . . . ?
Cl3B C30 Cl2B Cl1B -81.9(10) . . . . ?
Cl2B C30 Cl3B Cl1B 82.5(8) . . . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 1982948'
loop_
_audit_author_name
_audit_author_address
'Tadashi Hyodo'
;Tokushima Bunri University
Japan
;
_audit_update_record             
;
2020-02-10 deposited with the CCDC.	2020-04-03 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         ?
_chemical_formula_sum            'C63 H56 Cl6 N4 O12'
_chemical_formula_weight         1273.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   7.6120(5)
_cell_length_b                   12.0404(7)
_cell_length_c                   15.8636(10)
_cell_angle_alpha                81.859(2)
_cell_angle_beta                 81.279(2)
_cell_angle_gamma                80.545(2)
_cell_volume                     1407.40(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.374
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7903
_exptl_absorpt_correction_T_max  0.8895
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            17946
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         79.128
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5725
_reflns_number_gt                4545
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle 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)+(0.0919P)²+1.3588P] 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         5725
_refine_ls_number_parameters     407
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1683
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.073
_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
O1A O 0.9081(11) 0.4277(10) 0.5074(7) 0.091(3) Uani 0.500(0) 1 d D . P A -1
O2A O 1.002(3) 0.5891(15) 0.4270(14) 0.184(8) Uani 0.500(0) 1 d D . P A -1
C1A C 0.9947(16) 0.4492(15) 0.4270(8) 0.100(4) Uani 0.500(0) 1 d D . P A -1
H1AA H 0.925118 0.435513 0.382513 0.120 Uiso 0.500(0) 1 calc R U P A -1
H1AB H 1.116234 0.404570 0.419624 0.120 Uiso 0.500(0) 1 calc R U P A -1
C2A C 1.011(5) 0.580(3) 0.522(2) 0.236(17) Uani 0.500(0) 1 d D . P A -1
H2A1 H 1.131212 0.594292 0.528954 0.283 Uiso 0.500(0) 1 calc R U P A -1
H2A2 H 0.922781 0.641930 0.544567 0.283 Uiso 0.500(0) 1 calc R U P A -1
C3A C 0.982(3) 0.488(3) 0.5697(13) 0.165(10) Uani 0.500(0) 1 d D . P A -1
H3AA H 0.893002 0.503411 0.620601 0.198 Uiso 0.500(0) 1 calc R U P A -1
H3AB H 1.094353 0.444908 0.588537 0.198 Uiso 0.500(0) 1 calc R U P A -1
C1 C 0.3654(4) 0.9503(3) 0.9332(2) 0.0337(7) Uani 1 1 d . . . . .
H1 H 0.409844 1.015789 0.951247 0.040 Uiso 1 1 calc R U . . .
C2 C 0.2249(4) 0.9950(2) 0.87159(19) 0.0297(6) Uani 1 1 d . . . . .
H2A H 0.123847 1.044506 0.900670 0.036 Uiso 1 1 calc R U . . .
H2B H 0.279897 1.040577 0.820497 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1546(4) 0.8953(2) 0.84350(17) 0.0243(5) Uani 1 1 d . . . . .
C4 C 0.0733(4) 0.8242(2) 0.92404(18) 0.0293(6) Uani 1 1 d . . . . .
H4A H -0.028929 0.871500 0.954443 0.035 Uiso 1 1 calc R U . . .
H4B H 0.027442 0.759639 0.906791 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2151(4) 0.7797(2) 0.98434(18) 0.0311(6) Uani 1 1 d . . . . .
H5 H 0.159950 0.733582 1.036050 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2815(5) 0.8800(3) 1.01273(19) 0.0358(7) Uani 1 1 d . . . . .
H6A H 0.371814 0.852100 1.052538 0.043 Uiso 1 1 calc R U . . .
H6B H 0.179793 0.927616 1.043178 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5217(4) 0.8761(3) 0.8884(2) 0.0341(7) Uani 1 1 d . . . . .
H7A H 0.611726 0.847419 0.928249 0.041 Uiso 1 1 calc R U . . .
H7B H 0.579983 0.921495 0.838154 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3133(4) 0.8207(2) 0.79868(17) 0.0264(6) Uani 1 1 d . . . . .
H8A H 0.367574 0.865320 0.746823 0.032 Uiso 1 1 calc R U . . .
H8B H 0.270086 0.756041 0.780147 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4567(4) 0.7757(2) 0.85869(17) 0.0263(6) Uani 1 1 d . . . . .
C10 C 0.3715(4) 0.7047(2) 0.93773(18) 0.0306(6) Uani 1 1 d . . . . .
H10A H 0.327312 0.640045 0.919721 0.037 Uiso 1 1 calc R U . . .
H10B H 0.462348 0.674254 0.976852 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6198(4) 0.7089(3) 0.8104(2) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.674324 0.761251 0.763637 0.042 Uiso 1 1 calc R U . . .
H11B H 0.709802 0.681117 0.850398 0.042 Uiso 1 1 calc R U . . .
C12 C 0.5311(4) 0.6175(3) 0.69153(18) 0.0360(7) Uani 1 1 d . . . . .
C13 C 0.5270(5) 0.4983(3) 0.67728(19) 0.0378(7) Uani 1 1 d . . . . .
C14 C 0.4769(5) 0.4557(3) 0.60983(19) 0.0418(8) Uani 1 1 d . . . . .
H14 H 0.421309 0.504467 0.565867 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5104(5) 0.3391(3) 0.60821(19) 0.0395(7) Uani 1 1 d . . . . .
H15 H 0.479058 0.307672 0.561836 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5895(4) 0.2669(3) 0.67385(19) 0.0340(7) Uani 1 1 d . . . . .
C17 C 0.6263(4) 0.3109(3) 0.74572(18) 0.0324(6) Uani 1 1 d . . . . .
H17 H 0.671914 0.262376 0.792533 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5940(4) 0.4266(3) 0.74598(18) 0.0337(7) Uani 1 1 d . . . . .
C19 C 0.6249(4) 0.4992(3) 0.80936(19) 0.0327(6) Uani 1 1 d . . . . .
C20 C 0.6325(4) 0.1416(3) 0.67278(19) 0.0336(7) Uani 1 1 d . . . . .
C21 C 0.6883(4) 0.0918(2) 0.58993(18) 0.0294(6) Uani 1 1 d . . . . .
C22 C 0.7720(4) 0.1523(2) 0.51650(17) 0.0273(6) Uani 1 1 d . . . . .
H22 H 0.791615 0.228188 0.516461 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8243(4) 0.0965(2) 0.44457(17) 0.0251(5) Uani 1 1 d . . . . .
C24 C 0.9126(4) 0.1378(2) 0.35797(17) 0.0269(6) Uani 1 1 d . . . . .
C25 C 0.8626(4) -0.0459(2) 0.3547(2) 0.0344(7) Uani 1 1 d . . . . .
C26 C 0.7958(4) -0.0142(2) 0.44332(18) 0.0295(6) Uani 1 1 d . . . . .
C27 C 0.7179(4) -0.0757(2) 0.5156(2) 0.0355(7) Uani 1 1 d . . . . .
H27 H 0.701125 -0.152072 0.515141 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6651(4) -0.0213(3) 0.58884(19) 0.0328(7) Uani 1 1 d . . . . .
H28 H 0.611997 -0.061628 0.639562 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9931(4) 0.0626(3) 0.21555(18) 0.0321(6) Uani 1 1 d . . . . .
H29A H 1.057626 -0.011370 0.199696 0.039 Uiso 1 1 calc R U . . .
H29B H 1.080815 0.116909 0.204759 0.039 Uiso 1 1 calc R U . . .
C30 C 1.0790(5) 0.4207(3) 0.8636(2) 0.0407(7) Uani 1 1 d . . . . .
H30 H 0.955661 0.422791 0.896400 0.049 Uiso 1 1 calc R U . . .
N1 N 0.5828(3) 0.6120(2) 0.77320(15) 0.0327(6) Uani 1 1 d . . . . .
N2 N 0.9268(3) 0.0494(2) 0.30735(15) 0.0289(5) Uani 1 1 d . . . . .
O1 O 0.5048(3) 0.70290(19) 0.64173(13) 0.0446(6) Uani 1 1 d . . . . .
O2 O 0.6765(3) 0.47088(19) 0.87895(13) 0.0367(5) Uani 1 1 d . . . . .
O3 O 0.6273(3) 0.0794(2) 0.74073(14) 0.0454(6) Uani 1 1 d . . . . .
O4 O 0.9650(3) 0.22803(17) 0.33379(13) 0.0325(5) Uani 1 1 d . . . . .
O5 O 0.8629(4) -0.13470(19) 0.32748(16) 0.0555(7) Uani 1 1 d . . . . .
Cl1 Cl 1.08635(11) 0.54936(6) 0.79522(5) 0.0414(2) Uani 1 1 d . . . . .
Cl2 Cl 1.11634(14) 0.30708(7) 0.80130(7) 0.0582(3) Uani 1 1 d . . . . .
Cl3 Cl 1.23220(15) 0.40489(10) 0.93739(8) 0.0721(4) 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
O1A C1A 1.355(15) . ?
O1A C3A 1.528(16) . ?
O2A C2A 1.500(18) . ?
O2A C1A 1.695(16) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.27(3) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C1 C7 1.514(5) . ?
C1 C6 1.532(4) . ?
C1 C2 1.538(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.536(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.528(4) . ?
C3 C4 1.541(4) . ?
C3 C29 1.548(4) 2_666 ?
C4 C5 1.532(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.531(4) . ?
C5 C10 1.532(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.536(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.538(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C11 1.527(4) . ?
C9 C10 1.534(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.463(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.213(4) . ?
C12 N1 1.400(4) . ?
C12 C13 1.491(5) . ?
C13 C14 1.377(5) . ?
C13 C18 1.396(4) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(5) . ?
C16 C20 1.492(4) . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.489(5) . ?
C19 O2 1.213(4) . ?
C19 N1 1.403(4) . ?
C20 O3 1.222(3) . ?
C20 C21 1.496(4) . ?
C21 C28 1.404(4) . ?
C21 C22 1.407(4) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C26 1.388(4) . ?
C23 C24 1.491(4) . ?
C24 O4 1.210(3) . ?
C24 N2 1.402(4) . ?
C25 O5 1.208(4) . ?
C25 N2 1.396(4) . ?
C25 C26 1.500(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N2 1.462(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 Cl3 1.745(4) . ?
C30 Cl2 1.760(4) . ?
C30 Cl1 1.765(3) . ?
C30 H30 1.0000 . ?

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
C1A O1A C3A 109.8(9) . . ?
C2A O2A C1A 94.5(16) . . ?
O1A C1A O2A 98.6(12) . . ?
O1A C1A H1AA 112.1 . . ?
O2A C1A H1AA 112.1 . . ?
O1A C1A H1AB 112.1 . . ?
O2A C1A H1AB 112.1 . . ?
H1AA C1A H1AB 109.7 . . ?
C3A C2A O2A 120(2) . . ?
C3A C2A H2A1 107.3 . . ?
O2A C2A H2A1 107.3 . . ?
C3A C2A H2A2 107.3 . . ?
O2A C2A H2A2 107.3 . . ?
H2A1 C2A H2A2 106.9 . . ?
C2A C3A O1A 100.1(16) . . ?
C2A C3A H3AA 111.7 . . ?
O1A C3A H3AA 111.7 . . ?
C2A C3A H3AB 111.7 . . ?
O1A C3A H3AB 111.7 . . ?
H3AA C3A H3AB 109.5 . . ?
C7 C1 C6 108.9(2) . . ?
C7 C1 C2 109.8(2) . . ?
C6 C1 C2 110.1(3) . . ?
C7 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
C2 C1 H1 109.3 . . ?
C3 C2 C1 110.0(2) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C2 108.4(2) . . ?
C8 C3 C4 108.4(2) . . ?
C2 C3 C4 108.8(2) . . ?
C8 C3 C29 111.4(2) . 2_666 ?
C2 C3 C29 111.4(2) . 2_666 ?
C4 C3 C29 108.4(2) . 2_666 ?
C5 C4 C3 110.4(2) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 109.3(2) . . ?
C6 C5 C10 110.4(2) . . ?
C4 C5 C10 109.5(2) . . ?
C6 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C10 C5 H5 109.2 . . ?
C5 C6 C1 108.9(2) . . ?
C5 C6 H6A 109.9 . . ?
C1 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C1 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C1 C7 C9 110.4(2) . . ?
C1 C7 H7A 109.6 . . ?
C9 C7 H7A 109.6 . . ?
C1 C7 H7B 109.6 . . ?
C9 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C3 C8 C9 111.2(2) . . ?
C3 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C3 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C11 C9 C10 112.7(2) . . ?
C11 C9 C7 107.1(2) . . ?
C10 C9 C7 108.7(2) . . ?
C11 C9 C8 110.2(2) . . ?
C10 C9 C8 108.7(2) . . ?
C7 C9 C8 109.3(2) . . ?
C5 C10 C9 109.2(2) . . ?
C5 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C5 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C9 115.3(2) . . ?
N1 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
N1 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
O1 C12 N1 125.8(3) . . ?
O1 C12 C13 127.9(3) . . ?
N1 C12 C13 106.2(2) . . ?
C14 C13 C18 121.4(3) . . ?
C14 C13 C12 130.5(3) . . ?
C18 C13 C12 108.0(3) . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
C14 C15 C16 121.1(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 C20 122.5(3) . . ?
C17 C16 C20 117.2(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 C19 131.0(3) . . ?
C13 C18 C19 107.6(3) . . ?
O2 C19 N1 124.5(3) . . ?
O2 C19 C18 128.9(3) . . ?
N1 C19 C18 106.5(2) . . ?
O3 C20 C16 119.3(3) . . ?
O3 C20 C21 119.8(3) . . ?
C16 C20 C21 120.8(2) . . ?
C28 C21 C22 120.2(3) . . ?
C28 C21 C20 117.7(3) . . ?
C22 C21 C20 122.0(3) . . ?
C23 C22 C21 117.1(3) . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C22 C23 C26 122.2(3) . . ?
C22 C23 C24 129.6(2) . . ?
C26 C23 C24 108.2(2) . . ?
O4 C24 N2 125.1(3) . . ?
O4 C24 C23 128.7(3) . . ?
N2 C24 C23 106.2(2) . . ?
O5 C25 N2 125.3(3) . . ?
O5 C25 C26 128.5(3) . . ?
N2 C25 C26 106.2(2) . . ?
C27 C26 C23 121.4(3) . . ?
C27 C26 C25 130.8(3) . . ?
C23 C26 C25 107.9(2) . . ?
C26 C27 C28 117.3(3) . . ?
C26 C27 H27 121.4 . . ?
C28 C27 H27 121.4 . . ?
C27 C28 C21 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C21 C28 H28 119.1 . . ?
N2 C29 C3 114.6(2) . 2_666 ?
N2 C29 H29A 108.6 . . ?
C3 C29 H29A 108.6 2_666 . ?
N2 C29 H29B 108.6 . . ?
C3 C29 H29B 108.6 2_666 . ?
H29A C29 H29B 107.6 . . ?
Cl3 C30 Cl2 112.20(19) . . ?
Cl3 C30 Cl1 110.91(18) . . ?
Cl2 C30 Cl1 109.42(19) . . ?
Cl3 C30 H30 108.1 . . ?
Cl2 C30 H30 108.1 . . ?
Cl1 C30 H30 108.1 . . ?
C12 N1 C19 111.2(3) . . ?
C12 N1 C11 124.8(2) . . ?
C19 N1 C11 123.1(3) . . ?
C25 N2 C24 111.5(2) . . ?
C25 N2 C29 126.4(2) . . ?
C24 N2 C29 122.0(2) . . ?

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
C3A O1A C1A O2A -41.6(16) . . . . ?
C2A O2A C1A O1A 30.7(19) . . . . ?
C1A O2A C2A C3A -11(4) . . . . ?
O2A C2A C3A O1A -12(4) . . . . ?
C1A O1A C3A C2A 37(3) . . . . ?
C7 C1 C2 C3 60.3(3) . . . . ?
C6 C1 C2 C3 -59.6(3) . . . . ?
C1 C2 C3 C8 -59.5(3) . . . . ?
C1 C2 C3 C4 58.2(3) . . . . ?
C1 C2 C3 C29 177.6(2) . . . 2_666 ?
C8 C3 C4 C5 58.5(3) . . . . ?
C2 C3 C4 C5 -59.2(3) . . . . ?
C29 C3 C4 C5 179.5(2) 2_666 . . . ?
C3 C4 C5 C6 60.8(3) . . . . ?
C3 C4 C5 C10 -60.3(3) . . . . ?
C4 C5 C6 C1 -60.5(3) . . . . ?
C10 C5 C6 C1 60.0(3) . . . . ?
C7 C1 C6 C5 -60.2(3) . . . . ?
C2 C1 C6 C5 60.2(3) . . . . ?
C6 C1 C7 C9 61.5(3) . . . . ?
C2 C1 C7 C9 -59.2(3) . . . . ?
C2 C3 C8 C9 59.1(3) . . . . ?
C4 C3 C8 C9 -58.8(3) . . . . ?
C29 C3 C8 C9 -178.0(2) 2_666 . . . ?
C1 C7 C9 C11 177.1(2) . . . . ?
C1 C7 C9 C10 -60.7(3) . . . . ?
C1 C7 C9 C8 57.8(3) . . . . ?
C3 C8 C9 C11 -175.7(2) . . . . ?
C3 C8 C9 C10 60.3(3) . . . . ?
C3 C8 C9 C7 -58.3(3) . . . . ?
C6 C5 C10 C9 -59.6(3) . . . . ?
C4 C5 C10 C9 60.8(3) . . . . ?
C11 C9 C10 C5 177.4(2) . . . . ?
C7 C9 C10 C5 58.8(3) . . . . ?
C8 C9 C10 C5 -60.1(3) . . . . ?
C10 C9 C11 N1 63.3(3) . . . . ?
C7 C9 C11 N1 -177.2(2) . . . . ?
C8 C9 C11 N1 -58.4(3) . . . . ?
O1 C12 C13 C14 -7.1(6) . . . . ?
N1 C12 C13 C14 176.5(3) . . . . ?
O1 C12 C13 C18 170.2(3) . . . . ?
N1 C12 C13 C18 -6.2(3) . . . . ?
C18 C13 C14 C15 -5.8(5) . . . . ?
C12 C13 C14 C15 171.3(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C15 C16 C17 4.1(5) . . . . ?
C14 C15 C16 C20 -178.1(3) . . . . ?
C15 C16 C17 C18 -4.6(5) . . . . ?
C20 C16 C17 C18 177.5(3) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
C16 C17 C18 C19 -177.2(3) . . . . ?
C14 C13 C18 C17 5.3(5) . . . . ?
C12 C13 C18 C17 -172.3(3) . . . . ?
C14 C13 C18 C19 -176.8(3) . . . . ?
C12 C13 C18 C19 5.5(3) . . . . ?
C17 C18 C19 O2 -5.1(6) . . . . ?
C13 C18 C19 O2 177.4(3) . . . . ?
C17 C18 C19 N1 174.7(3) . . . . ?
C13 C18 C19 N1 -2.9(3) . . . . ?
C15 C16 C20 O3 -149.0(3) . . . . ?
C17 C16 C20 O3 28.9(4) . . . . ?
C15 C16 C20 C21 33.3(5) . . . . ?
C17 C16 C20 C21 -148.8(3) . . . . ?
O3 C20 C21 C28 24.5(4) . . . . ?
C16 C20 C21 C28 -157.8(3) . . . . ?
O3 C20 C21 C22 -151.4(3) . . . . ?
C16 C20 C21 C22 26.3(4) . . . . ?
C28 C21 C22 C23 1.6(4) . . . . ?
C20 C21 C22 C23 177.4(3) . . . . ?
C21 C22 C23 C26 0.4(4) . . . . ?
C21 C22 C23 C24 179.1(3) . . . . ?
C22 C23 C24 O4 3.9(5) . . . . ?
C26 C23 C24 O4 -177.2(3) . . . . ?
C22 C23 C24 N2 -176.7(3) . . . . ?
C26 C23 C24 N2 2.2(3) . . . . ?
C22 C23 C26 C27 -2.1(4) . . . . ?
C24 C23 C26 C27 179.0(3) . . . . ?
C22 C23 C26 C25 177.9(3) . . . . ?
C24 C23 C26 C25 -1.0(3) . . . . ?
O5 C25 C26 C27 -0.4(6) . . . . ?
N2 C25 C26 C27 179.5(3) . . . . ?
O5 C25 C26 C23 179.6(3) . . . . ?
N2 C25 C26 C23 -0.4(3) . . . . ?
C23 C26 C27 C28 1.6(4) . . . . ?
C25 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C21 0.4(4) . . . . ?
C22 C21 C28 C27 -2.1(4) . . . . ?
C20 C21 C28 C27 -178.1(3) . . . . ?
O1 C12 N1 C19 -172.1(3) . . . . ?
C13 C12 N1 C19 4.4(3) . . . . ?
O1 C12 N1 C11 -2.3(5) . . . . ?
C13 C12 N1 C11 174.2(3) . . . . ?
O2 C19 N1 C12 178.6(3) . . . . ?
C18 C19 N1 C12 -1.1(3) . . . . ?
O2 C19 N1 C11 8.7(5) . . . . ?
C18 C19 N1 C11 -171.1(3) . . . . ?
C9 C11 N1 C12 87.7(3) . . . . ?
C9 C11 N1 C19 -103.7(3) . . . . ?
O5 C25 N2 C24 -178.2(3) . . . . ?
C26 C25 N2 C24 1.9(3) . . . . ?
O5 C25 N2 C29 4.9(5) . . . . ?
C26 C25 N2 C29 -175.1(3) . . . . ?
O4 C24 N2 C25 176.9(3) . . . . ?
C23 C24 N2 C25 -2.5(3) . . . . ?
O4 C24 N2 C29 -6.0(4) . . . . ?
C23 C24 N2 C29 174.6(2) . . . . ?
C3 C29 N2 C25 85.8(3) 2_666 . . . ?
C3 C29 N2 C24 -90.9(3) 2_666 . . . ?

_refine_diff_density_max         0.823
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.075

