# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_mjp_kd_ad0033
_database_code_depnum_ccdc_archive 'CCDC 2428088'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mjp_kd_ad0033       
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
_vrf_PLAT020_mjp_kd_ad0033       
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.244 Report
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
_vrf_PLAT031_mjp_kd_ad0033       
;
PROBLEM: Refined Extinction Parameter Within Range of ...      2.000 Sigma
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
_vrf_PLAT082_mjp_kd_ad0033       
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
_vrf_PLAT340_mjp_kd_ad0033       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01047 Ang.
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
_vrf_PLAT911_mjp_kd_ad0033       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        409 Report
RESPONSE: the quality of data significantly influenced by the crystal size and quality
;
# Added during the CSD deposition process: Saturday 01 March 2025 02:06 PM
# end Validation Reply Form

_audit_creation_date             2025-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N O2'
_chemical_formula_sum            'C31 H29 N O2'
_chemical_formula_weight         447.55
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.5218(15)
_cell_length_b                   10.6991(7)
_cell_length_c                   10.4618(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.148(4)
_cell_angle_gamma                90
_cell_volume                     2297.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8298
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.72
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7264
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1832 before and 0.1066 after correction.
The Ratio of minimum to maximum transmission is 0.8512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_av_unetI/netI     0.1560
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44386
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  Triumph
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2913
_reflns_number_total             4279
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.2417
_refine_ls_R_factor_gt           0.1923
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²+19.8264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3271
_refine_ls_wR_factor_ref         0.3512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C81-C83 \\sim C81-C83A
 with sigma of 0.02
 C81-C84 \\sim C81-C84A
 with sigma of 0.02
 C81-C82 \\sim C81-C82A
 with sigma of 0.02
 C82-C83 \\sim C83-C84 \\sim C84-C82
 with sigma of 0.04
 C82A-C83A \\sim C83A-C84A \\sim C84A-C82A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C82) = Uanis(C83)
Uanis(C82) = Uanis(C82A)
Uanis(C83) = Uanis(C83A)
Uanis(C82) = Uanis(C81)
4. Rigid body (RIGU) restrains
 C81, C82, C83, C84, C82A, C83A, C84A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C82A)=Sof(H82d)=Sof(H82e)=Sof(H82f)=Sof(C84A)=Sof(H84d)=Sof(H84e)=
 Sof(H84f)=Sof(C83A)=Sof(H83d)=Sof(H83e)=Sof(H83f)=1-FVAR(1)
 Sof(C83)=Sof(H83a)=Sof(H83b)=Sof(H83c)=Sof(C84)=Sof(H84a)=Sof(H84b)=Sof(H84c)=
 Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C19(H19), C015(H015), C9(H9), C20(H20), C22(H22), C1(H1),
 C7(H7), C4(H4), C3(H3)
6.b Idealised Me refined as rotating group:
 C154(H15a,H15b,H15c), C153(H15d,H15e,H15f), C152(H15g,H15h,H15i), C83(H83a,
 H83b,H83c), C84(H84a,H84b,H84c), C82(H82a,H82b,H82c), C82A(H82d,H82e,H82f),
 C84A(H84d,H84e,H84f), C83A(H83d,H83e,H83f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O2 O 0.3015(2) 0.7935(4) 0.1158(5) 0.0168(11) Uani 1 1 d . . . . .
O1 O 0.1953(2) 0.8380(5) 0.2613(5) 0.0195(11) Uani 1 1 d . . . . .
N1 N 0.2508(2) 1.0225(5) 0.1327(5) 0.0151(12) Uani 1 1 d . . . . .
C151 C 0.4444(3) 1.1802(7) -0.2246(7) 0.0224(16) Uani 1 1 d . . . . .
C14 C 0.3410(3) 1.2243(7) -0.0952(7) 0.0211(16) Uani 1 1 d . . . . .
H14 H 0.339950 1.306787 -0.128619 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3856(3) 1.0181(7) -0.0897(7) 0.0187(15) Uani 1 1 d . . . . .
H16 H 0.418065 0.961705 -0.118862 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3391(3) 0.9728(7) -0.0074(7) 0.0171(15) Uani 1 1 d . . . . .
C18 C 0.3342(3) 0.8391(7) 0.0137(7) 0.0166(15) Uani 1 1 d . . . . .
C19 C 0.3550(3) 0.7431(7) -0.0603(8) 0.0229(16) Uani 1 1 d . . . . .
H19 H 0.379827 0.749266 -0.136589 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1940(3) 0.7332(7) 0.3361(7) 0.0213(16) Uani 1 1 d . . . . .
C13 C 0.2929(3) 1.1865(6) -0.0050(7) 0.0186(15) Uani 1 1 d . . . . .
C6 C 0.1618(3) 1.0568(7) 0.2739(7) 0.0205(15) Uani 1 1 d . . . . .
C10 C 0.2014(3) 1.2288(7) 0.1358(7) 0.0216(16) Uani 1 1 d . . . . .
C15 C 0.3885(3) 1.1440(7) -0.1343(7) 0.0180(15) Uani 1 1 d . . . . .
C015 C 0.2456(4) 1.2684(7) 0.0440(8) 0.0255(17) Uani 1 1 d . . . . .
H015 H 0.243891 1.352113 0.013977 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1519(3) 1.3059(7) 0.1861(8) 0.0269(18) Uani 1 1 d . . . . .
H9 H 0.149289 1.390195 0.158141 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2928(3) 1.0610(6) 0.0440(7) 0.0164(14) Uani 1 1 d . . . . .
C20 C 0.3325(4) 0.6316(7) -0.0016(8) 0.0261(18) Uani 1 1 d . . . . .
H20 H 0.339071 0.548683 -0.031320 0.031 Uiso 1 1 calc R U . . .
C154 C 0.5091(3) 1.1600(8) -0.1527(8) 0.0256(17) Uani 1 1 d . . . . .
H15A H 0.509205 1.209613 -0.074025 0.038 Uiso 1 1 calc R U . . .
H15B H 0.545479 1.186161 -0.207112 0.038 Uiso 1 1 calc R U . . .
H15C H 0.513939 1.071251 -0.131367 0.038 Uiso 1 1 calc R U . . .
C22 C 0.2656(3) 0.5914(7) 0.1966(7) 0.0215(16) Uani 1 1 d . . . . .
H22 H 0.274425 0.504570 0.189245 0.026 Uiso 1 1 calc R U . . .
C153 C 0.4422(4) 1.1009(8) -0.3450(8) 0.0291(18) Uani 1 1 d . . . . .
H15D H 0.442976 1.012203 -0.321648 0.044 Uiso 1 1 calc R U . . .
H15E H 0.480112 1.120121 -0.398352 0.044 Uiso 1 1 calc R U . . .
H15F H 0.402193 1.119249 -0.392672 0.044 Uiso 1 1 calc R U . . .
C1 C 0.2235(4) 0.6185(7) 0.2907(7) 0.0249(17) Uani 1 1 d . . . . .
H1 H 0.210280 0.547035 0.337770 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2064(3) 1.1007(7) 0.1780(7) 0.0209(16) Uani 1 1 d . . . . .
C21 C 0.3001(3) 0.6663(7) 0.1043(7) 0.0197(15) Uani 1 1 d . . . . .
C5 C 0.1660(3) 0.9334(7) 0.3283(7) 0.0178(15) Uani 1 1 d . . . . .
C7 C 0.1146(3) 1.1389(7) 0.3174(7) 0.0207(16) Uani 1 1 d . . . . .
H7 H 0.084944 1.110246 0.380522 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1083(3) 1.2646(8) 0.2722(8) 0.0270(18) Uani 1 1 d . . . . .
C4 C 0.1448(4) 0.8851(8) 0.4414(8) 0.0291(19) Uani 1 1 d . . . . .
H4 H 0.122037 0.929068 0.506189 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1629(4) 0.7581(8) 0.4448(8) 0.0296(18) Uani 1 1 d . . . . .
H3 H 0.154497 0.700866 0.512104 0.035 Uiso 1 1 calc R U . . .
C152 C 0.4403(4) 1.3195(7) -0.2631(8) 0.0279(18) Uani 1 1 d . . . . .
H15G H 0.400237 1.333834 -0.312140 0.042 Uiso 1 1 calc R U . . .
H15H H 0.478097 1.341357 -0.315538 0.042 Uiso 1 1 calc R U . . .
H15I H 0.439896 1.371463 -0.185976 0.042 Uiso 1 1 calc R U . . .
C81 C 0.0520(4) 1.3475(9) 0.3246(8) 0.0384(15) Uani 1 1 d D . . . .
C83 C 0.0453(6) 1.4726(11) 0.2449(11) 0.0384(15) Uani 0.729(10) 1 d D . P A 1
H83A H 0.040670 1.452355 0.153903 0.058 Uiso 0.729(10) 1 calc R U P A 1
H83B H 0.084217 1.524056 0.257691 0.058 Uiso 0.729(10) 1 calc R U P A 1
H83C H 0.006728 1.518695 0.273579 0.058 Uiso 0.729(10) 1 calc R U P A 1
C84 C -0.0103(6) 1.2866(13) 0.3211(16) 0.057(4) Uani 0.729(10) 1 d D . P A 1
H84A H -0.044441 1.346818 0.342949 0.086 Uiso 0.729(10) 1 calc R U P A 1
H84B H -0.010642 1.217760 0.382915 0.086 Uiso 0.729(10) 1 calc R U P A 1
H84C H -0.018209 1.253579 0.235102 0.086 Uiso 0.729(10) 1 calc R U P A 1
C82 C 0.0763(6) 1.3921(12) 0.4596(11) 0.0384(15) Uani 0.729(10) 1 d D . P A 1
H82A H 0.117988 1.435816 0.450510 0.058 Uiso 0.729(10) 1 calc R U P A 1
H82B H 0.082018 1.319438 0.515566 0.058 Uiso 0.729(10) 1 calc R U P A 1
H82C H 0.044059 1.448850 0.496950 0.058 Uiso 0.729(10) 1 calc R U P A 1
C82A C 0.0197(13) 1.274(3) 0.444(2) 0.0384(15) Uani 0.271(10) 1 d D . P A 2
H82D H -0.000738 1.334687 0.501686 0.058 Uiso 0.271(10) 1 calc R U P A 2
H82E H 0.053631 1.228086 0.490118 0.058 Uiso 0.271(10) 1 calc R U P A 2
H82F H -0.013301 1.215664 0.412315 0.058 Uiso 0.271(10) 1 calc R U P A 2
C84A C 0.0074(12) 1.368(3) 0.225(2) 0.036(6) Uani 0.271(10) 1 d D . P A 2
H84D H -0.018486 1.291898 0.211608 0.053 Uiso 0.271(10) 1 calc R U P A 2
H84E H 0.031075 1.388243 0.146747 0.053 Uiso 0.271(10) 1 calc R U P A 2
H84F H -0.021504 1.437110 0.247794 0.053 Uiso 0.271(10) 1 calc R U P A 2
C83A C 0.0841(13) 1.465(2) 0.387(3) 0.0384(15) Uani 0.271(10) 1 d D . P A 2
H83D H 0.130964 1.464486 0.369757 0.058 Uiso 0.271(10) 1 calc R U P A 2
H83E H 0.076860 1.463000 0.479636 0.058 Uiso 0.271(10) 1 calc R U P A 2
H83F H 0.064505 1.540663 0.351105 0.058 Uiso 0.271(10) 1 calc R U P A 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
O2 C18 1.354(8) . ?
O2 C21 1.367(8) . ?
O1 C2 1.368(9) . ?
O1 C5 1.377(9) . ?
N1 C12 1.333(9) . ?
N1 C11 1.326(9) . ?
C151 C15 1.538(10) . ?
C151 C154 1.539(10) . ?
C151 C153 1.519(11) . ?
C151 C152 1.546(10) . ?
C14 H14 0.9500 . ?
C14 C13 1.426(10) . ?
C14 C15 1.362(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(10) . ?
C16 C15 1.426(10) . ?
C17 C18 1.451(10) . ?
C17 C12 1.445(10) . ?
C18 C19 1.356(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.419(11) . ?
C2 C1 1.449(11) . ?
C2 C3 1.332(11) . ?
C13 C015 1.406(10) . ?
C13 C12 1.437(10) . ?
C6 C11 1.438(10) . ?
C6 C5 1.441(10) . ?
C6 C7 1.385(10) . ?
C10 C015 1.389(11) . ?
C10 C9 1.411(10) . ?
C10 C11 1.443(10) . ?
C015 H015 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.346(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.347(11) . ?
C154 H15A 0.9800 . ?
C154 H15B 0.9800 . ?
C154 H15C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C1 1.342(11) . ?
C22 C21 1.442(10) . ?
C153 H15D 0.9800 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C1 H1 0.9500 . ?
C5 C4 1.363(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.432(11) . ?
C8 C81 1.557(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.408(12) . ?
C3 H3 0.9500 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H15I 0.9800 . ?
C81 C83 1.583(14) . ?
C81 C84 1.434(15) . ?
C81 C82 1.571(14) . ?
C81 C82A 1.62(2) . ?
C81 C84A 1.40(2) . ?
C81 C83A 1.56(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O2 C21 107.4(5) . . ?
C2 O1 C5 107.9(5) . . ?
C11 N1 C12 120.0(6) . . ?
C15 C151 C154 108.0(6) . . ?
C15 C151 C152 111.2(6) . . ?
C154 C151 C152 108.0(6) . . ?
C153 C151 C15 110.4(6) . . ?
C153 C151 C154 110.5(6) . . ?
C153 C151 C152 108.7(6) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C15 C14 C13 121.1(7) . . ?
C17 C16 H16 117.7 . . ?
C17 C16 C15 124.6(6) . . ?
C15 C16 H16 117.7 . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 C12 117.5(6) . . ?
C12 C17 C18 122.7(6) . . ?
O2 C18 C17 120.7(6) . . ?
O2 C18 C19 109.6(6) . . ?
C19 C18 C17 129.6(7) . . ?
C18 C19 H19 126.7 . . ?
C18 C19 C20 106.6(7) . . ?
C20 C19 H19 126.7 . . ?
O1 C2 C1 119.9(6) . . ?
C3 C2 O1 109.5(7) . . ?
C3 C2 C1 130.6(7) . . ?
C14 C13 C12 120.2(6) . . ?
C015 C13 C14 123.0(7) . . ?
C015 C13 C12 116.7(7) . . ?
C11 C6 C5 122.5(6) . . ?
C7 C6 C11 118.0(7) . . ?
C7 C6 C5 119.5(7) . . ?
C015 C10 C9 123.5(7) . . ?
C015 C10 C11 117.0(7) . . ?
C9 C10 C11 119.4(7) . . ?
C14 C15 C151 124.1(7) . . ?
C14 C15 C16 117.8(7) . . ?
C16 C15 C151 118.0(6) . . ?
C13 C015 H015 119.5 . . ?
C10 C015 C13 121.0(7) . . ?
C10 C015 H015 119.5 . . ?
C10 C9 H9 118.7 . . ?
C8 C9 C10 122.6(8) . . ?
C8 C9 H9 118.7 . . ?
N1 C12 C17 119.0(6) . . ?
N1 C12 C13 122.6(6) . . ?
C13 C12 C17 118.4(6) . . ?
C19 C20 H20 126.7 . . ?
C21 C20 C19 106.7(7) . . ?
C21 C20 H20 126.7 . . ?
C151 C154 H15A 109.5 . . ?
C151 C154 H15B 109.5 . . ?
C151 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C1 C22 H22 113.2 . . ?
C1 C22 C21 133.5(7) . . ?
C21 C22 H22 113.2 . . ?
C151 C153 H15D 109.5 . . ?
C151 C153 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
H15D C153 H15E 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C2 C1 H1 113.0 . . ?
C22 C1 C2 133.9(7) . . ?
C22 C1 H1 113.0 . . ?
N1 C11 C6 118.8(7) . . ?
N1 C11 C10 122.6(7) . . ?
C6 C11 C10 118.6(6) . . ?
O2 C21 C22 120.3(6) . . ?
C20 C21 O2 109.7(6) . . ?
C20 C21 C22 130.0(7) . . ?
O1 C5 C6 120.2(6) . . ?
C4 C5 O1 107.5(6) . . ?
C4 C5 C6 132.2(7) . . ?
C6 C7 H7 118.3 . . ?
C6 C7 C8 123.4(7) . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 118.0(7) . . ?
C9 C8 C81 123.0(8) . . ?
C7 C8 C81 119.0(7) . . ?
C5 C4 H4 126.2 . . ?
C5 C4 C3 107.7(7) . . ?
C3 C4 H4 126.2 . . ?
C2 C3 C4 107.4(7) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C151 C152 H15G 109.5 . . ?
C151 C152 H15H 109.5 . . ?
C151 C152 H15I 109.5 . . ?
H15G C152 H15H 109.5 . . ?
H15G C152 H15I 109.5 . . ?
H15H C152 H15I 109.5 . . ?
C8 C81 C83 111.1(7) . . ?
C8 C81 C82 104.8(7) . . ?
C8 C81 C82A 107.6(12) . . ?
C8 C81 C83A 107.0(12) . . ?
C84 C81 C8 113.2(9) . . ?
C84 C81 C83 107.1(8) . . ?
C84 C81 C82 116.2(10) . . ?
C82 C81 C83 104.1(8) . . ?
C84A C81 C8 108.1(14) . . ?
C84A C81 C82A 112.4(15) . . ?
C84A C81 C83A 117.4(16) . . ?
C83A C81 C82A 103.9(14) . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82A H82D 109.5 . . ?
C81 C82A H82E 109.5 . . ?
C81 C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C81 C84A H84D 109.5 . . ?
C81 C84A H84E 109.5 . . ?
C81 C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C81 C83A H83D 109.5 . . ?
C81 C83A H83E 109.5 . . ?
C81 C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C18 C19 C20 1.4(8) . . . . ?
O1 C2 C1 C22 15.8(12) . . . . ?
O1 C2 C3 C4 -1.5(8) . . . . ?
O1 C5 C4 C3 1.3(8) . . . . ?
C14 C13 C015 C10 -177.3(7) . . . . ?
C14 C13 C12 N1 176.9(6) . . . . ?
C14 C13 C12 C17 -4.6(9) . . . . ?
C16 C17 C18 O2 163.0(6) . . . . ?
C16 C17 C18 C19 -21.4(11) . . . . ?
C16 C17 C12 N1 -174.1(6) . . . . ?
C16 C17 C12 C13 7.3(9) . . . . ?
C17 C16 C15 C151 179.0(6) . . . . ?
C17 C16 C15 C14 -1.7(10) . . . . ?
C17 C18 C19 C20 -174.6(7) . . . . ?
C18 O2 C21 C20 1.4(8) . . . . ?
C18 O2 C21 C22 -177.0(6) . . . . ?
C18 C17 C12 N1 12.5(10) . . . . ?
C18 C17 C12 C13 -166.0(6) . . . . ?
C18 C19 C20 C21 -0.5(8) . . . . ?
C19 C20 C21 O2 -0.5(8) . . . . ?
C19 C20 C21 C22 177.7(7) . . . . ?
C2 O1 C5 C6 178.4(6) . . . . ?
C2 O1 C5 C4 -2.2(7) . . . . ?
C13 C14 C15 C151 -176.0(6) . . . . ?
C13 C14 C15 C16 4.8(10) . . . . ?
C6 C5 C4 C3 -179.4(7) . . . . ?
C6 C7 C8 C9 -2.3(11) . . . . ?
C6 C7 C8 C81 178.0(7) . . . . ?
C10 C9 C8 C7 2.6(11) . . . . ?
C10 C9 C8 C81 -177.7(7) . . . . ?
C15 C14 C13 C015 175.8(7) . . . . ?
C15 C14 C13 C12 -1.6(10) . . . . ?
C15 C16 C17 C18 169.2(7) . . . . ?
C15 C16 C17 C12 -4.4(10) . . . . ?
C015 C13 C12 N1 -0.7(10) . . . . ?
C015 C13 C12 C17 177.8(6) . . . . ?
C015 C10 C9 C8 178.0(7) . . . . ?
C015 C10 C11 N1 -0.1(10) . . . . ?
C015 C10 C11 C6 179.3(7) . . . . ?
C9 C10 C015 C13 -178.4(7) . . . . ?
C9 C10 C11 N1 178.6(7) . . . . ?
C9 C10 C11 C6 -2.1(10) . . . . ?
C9 C8 C81 C83 11.0(11) . . . . ?
C9 C8 C81 C84 131.5(10) . . . . ?
C9 C8 C81 C82 -100.9(9) . . . . ?
C9 C8 C81 C82A -169.2(13) . . . . ?
C9 C8 C81 C84A 69.2(15) . . . . ?
C9 C8 C81 C83A -58.1(15) . . . . ?
C12 N1 C11 C6 -179.8(6) . . . . ?
C12 N1 C11 C10 -0.4(10) . . . . ?
C12 C17 C18 O2 -23.8(10) . . . . ?
C12 C17 C18 C19 151.9(7) . . . . ?
C12 C13 C015 C10 0.2(10) . . . . ?
C154 C151 C15 C14 119.3(8) . . . . ?
C154 C151 C15 C16 -61.5(8) . . . . ?
C153 C151 C15 C14 -119.8(8) . . . . ?
C153 C151 C15 C16 59.4(8) . . . . ?
C1 C2 C3 C4 179.1(7) . . . . ?
C1 C22 C21 O2 11.3(12) . . . . ?
C1 C22 C21 C20 -166.8(8) . . . . ?
C11 N1 C12 C17 -177.7(6) . . . . ?
C11 N1 C12 C13 0.8(10) . . . . ?
C11 C6 C5 O1 -24.3(10) . . . . ?
C11 C6 C5 C4 156.5(7) . . . . ?
C11 C6 C7 C8 -0.3(10) . . . . ?
C11 C10 C015 C13 0.1(11) . . . . ?
C11 C10 C9 C8 -0.5(11) . . . . ?
C21 O2 C18 C17 174.7(6) . . . . ?
C21 O2 C18 C19 -1.7(7) . . . . ?
C21 C22 C1 C2 2.2(15) . . . . ?
C5 O1 C2 C1 -178.2(6) . . . . ?
C5 O1 C2 C3 2.3(8) . . . . ?
C5 C6 C11 N1 3.8(10) . . . . ?
C5 C6 C11 C10 -175.6(6) . . . . ?
C5 C6 C7 C8 177.8(6) . . . . ?
C5 C4 C3 C2 0.1(8) . . . . ?
C7 C6 C11 N1 -178.2(6) . . . . ?
C7 C6 C11 C10 2.4(10) . . . . ?
C7 C6 C5 O1 157.7(6) . . . . ?
C7 C6 C5 C4 -21.5(11) . . . . ?
C7 C8 C81 C83 -169.3(8) . . . . ?
C7 C8 C81 C84 -48.8(11) . . . . ?
C7 C8 C81 C82 78.8(9) . . . . ?
C7 C8 C81 C82A 10.5(14) . . . . ?
C7 C8 C81 C84A -111.1(14) . . . . ?
C7 C8 C81 C83A 121.6(13) . . . . ?
C3 C2 C1 C22 -164.9(8) . . . . ?
C152 C151 C15 C14 1.0(9) . . . . ?
C152 C151 C15 C16 -179.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ad00292a
_database_code_depnum_ccdc_archive 'CCDC 2428089'
loop_
_audit_author_name
_audit_author_address
'Milosz Pawlicki'
;Faculty of Chemistry, Jagiellonian University
Poland
;
_audit_update_record             
;
2025-03-01 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H56 N2 O4, 0.3(C H2 Cl2)'
_chemical_formula_sum            'C62.30 H56.60 Cl0.60 N2 O4'
_chemical_formula_weight         918.56

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'
Cl Cl 0.3639 0.7018 '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'

_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                   12.788(3)
_cell_length_b                   14.331(4)
_cell_length_c                   14.493(4)
_cell_angle_alpha                99.07(4)
_cell_angle_beta                 98.60(4)
_cell_angle_gamma                91.04(3)
_cell_volume                     2591.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19364
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      75.36

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.845
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.872
_oxdiff_exptl_absorpt_empirical_full_max 1.216
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_method       /w
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            45973
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.499
_diffrn_reflns_theta_max         75.516
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10371
_reflns_number_gt                8906
_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       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXS (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+0.9039P] 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         10371
_refine_ls_number_parameters     688
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.077
_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
O1 O 0.67437(9) 0.60703(7) 0.69240(8) 0.0323(3) Uani 1 1 d . . . . .
O2 O 0.58387(9) 0.68701(8) 0.83849(8) 0.0331(3) Uani 1 1 d . . . . .
O3 O 0.22709(10) -0.09540(8) 0.73289(9) 0.0395(3) Uani 1 1 d . . . . .
O4 O 0.04677(10) -0.02236(8) 0.66804(10) 0.0410(3) Uani 1 1 d . . . . .
N1 N 0.50876(10) 0.52167(9) 0.74209(9) 0.0272(3) Uani 1 1 d . . . . .
N2 N 0.21972(11) 0.08641(9) 0.72026(10) 0.0330(3) Uani 1 1 d . . . . .
C1 C 0.51621(11) 0.44789(10) 0.67474(11) 0.0261(3) Uani 1 1 d . . . . .
C2 C 0.45620(11) 0.36059(10) 0.66527(11) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.46941(12) 0.28488(11) 0.59206(11) 0.0281(3) Uani 1 1 d . . . . .
H3 H 0.427245 0.228141 0.584595 0.034 Uiso 1 1 calc R U . . .
C4 C 0.54130(12) 0.29194(11) 0.53231(11) 0.0288(3) Uani 1 1 d . . . . .
C5 C 0.60169(12) 0.37865(11) 0.54313(12) 0.0303(3) Uani 1 1 d . . . . .
H5 H 0.652523 0.383285 0.502324 0.036 Uiso 1 1 calc R U . . .
C6 C 0.59003(12) 0.45591(11) 0.60968(11) 0.0279(3) Uani 1 1 d . . . . .
C7 C 0.65117(12) 0.54317(11) 0.61057(12) 0.0293(3) Uani 1 1 d . . . . .
C8 C 0.69406(13) 0.57562(12) 0.54026(13) 0.0337(4) Uani 1 1 d . . . . .
H8 H 0.690132 0.544813 0.476727 0.040 Uiso 1 1 calc R U . . .
C9 C 0.74541(13) 0.66391(12) 0.58039(13) 0.0373(4) Uani 1 1 d . . . . .
H9 H 0.783076 0.703654 0.548899 0.045 Uiso 1 1 calc R U . . .
C10 C 0.73090(13) 0.68146(12) 0.67255(13) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.76196(15) 0.76264(13) 0.74463(14) 0.0431(4) Uani 1 1 d . . . . .
H11 H 0.815297 0.802319 0.729850 0.052 Uiso 1 1 calc R U . . .
C12 C 0.73105(15) 0.79405(12) 0.82877(14) 0.0425(4) Uani 1 1 d . . . . .
H12 H 0.769535 0.849667 0.861889 0.051 Uiso 1 1 calc R U . . .
C13 C 0.65264(14) 0.76158(11) 0.87898(13) 0.0355(4) Uani 1 1 d . . . . .
C14 C 0.63174(15) 0.79444(12) 0.96751(13) 0.0404(4) Uani 1 1 d . . . . .
H14 H 0.666669 0.846690 1.010224 0.048 Uiso 1 1 calc R U . . .
C15 C 0.54873(15) 0.73643(12) 0.98376(13) 0.0389(4) Uani 1 1 d . . . . .
H15 H 0.517894 0.741395 1.039950 0.047 Uiso 1 1 calc R U . . .
C16 C 0.52074(13) 0.67144(11) 0.90332(12) 0.0309(3) Uani 1 1 d . . . . .
C17 C 0.44394(12) 0.59125(11) 0.88309(11) 0.0291(3) Uani 1 1 d . . . . .
C18 C 0.44500(12) 0.51359(10) 0.80563(11) 0.0273(3) Uani 1 1 d . . . . .
C19 C 0.38009(12) 0.42997(11) 0.80336(11) 0.0272(3) Uani 1 1 d . . . . .
C20 C 0.31087(12) 0.42828(11) 0.87169(12) 0.0293(3) Uani 1 1 d . . . . .
H20 H 0.269000 0.372511 0.870366 0.035 Uiso 1 1 calc R U . . .
C21 C 0.30346(12) 0.50521(11) 0.93906(12) 0.0305(3) Uani 1 1 d . . . . .
C22 C 0.37245(13) 0.58528(11) 0.94415(12) 0.0314(3) Uani 1 1 d . . . . .
H22 H 0.368974 0.637715 0.992518 0.038 Uiso 1 1 calc R U . . .
C23 C 0.38753(11) 0.35281(10) 0.73137(11) 0.0270(3) Uani 1 1 d . . . . .
C24 C 0.56054(13) 0.21042(11) 0.45565(12) 0.0329(4) Uani 1 1 d . . . . .
C25 C 0.48506(17) 0.12530(14) 0.45024(15) 0.0503(5) Uani 1 1 d . . . . .
H25A H 0.494656 0.102741 0.511249 0.075 Uiso 1 1 calc R U . . .
H25B H 0.500179 0.074642 0.400801 0.075 Uiso 1 1 calc R U . . .
H25C H 0.411875 0.143867 0.435211 0.075 Uiso 1 1 calc R U . . .
C26 C 0.67415(15) 0.17892(14) 0.47866(15) 0.0480(5) Uani 1 1 d . . . . .
H26A H 0.724008 0.232464 0.481680 0.072 Uiso 1 1 calc R U . . .
H26B H 0.687735 0.127589 0.429217 0.072 Uiso 1 1 calc R U . . .
H26C H 0.683314 0.156589 0.539770 0.072 Uiso 1 1 calc R U . . .
C27 C 0.54416(18) 0.24430(14) 0.36006(13) 0.0474(5) Uani 1 1 d . . . . .
H27A H 0.472542 0.267343 0.347790 0.071 Uiso 1 1 calc R U . . .
H27B H 0.553303 0.191688 0.310233 0.071 Uiso 1 1 calc R U . . .
H27C H 0.596128 0.295613 0.360773 0.071 Uiso 1 1 calc R U . . .
C28 C 0.22406(13) 0.50862(12) 1.00886(12) 0.0342(4) Uani 1 1 d . . . . .
C29 C 0.28391(14) 0.52497(13) 1.11020(12) 0.0382(4) Uani 1 1 d . . . . .
H29A H 0.326319 0.470226 1.120568 0.057 Uiso 1 1 calc R U . . .
H29B H 0.233104 0.533332 1.154906 0.057 Uiso 1 1 calc R U . . .
H29C H 0.330583 0.581798 1.119962 0.057 Uiso 1 1 calc R U . . .
C30 C 0.15059(14) 0.59072(15) 0.99405(14) 0.0436(4) Uani 1 1 d . . . . .
H30A H 0.192917 0.650210 1.004802 0.065 Uiso 1 1 calc R U . . .
H30B H 0.099756 0.594555 1.038708 0.065 Uiso 1 1 calc R U . . .
H30C H 0.112335 0.579614 0.929199 0.065 Uiso 1 1 calc R U . . .
C31 C 0.15696(15) 0.41672(14) 0.99435(14) 0.0446(4) Uani 1 1 d . . . . .
H31A H 0.117430 0.405148 0.929987 0.067 Uiso 1 1 calc R U . . .
H31B H 0.107234 0.421929 1.040036 0.067 Uiso 1 1 calc R U . . .
H31C H 0.203168 0.364113 1.003719 0.067 Uiso 1 1 calc R U . . .
C32 C 0.32428(13) 0.09639(11) 0.74884(12) 0.0302(3) Uani 1 1 d . . . . .
C33 C 0.38425(12) 0.18219(11) 0.75118(11) 0.0287(3) Uani 1 1 d . . . . .
C34 C 0.49664(13) 0.18397(11) 0.77546(11) 0.0304(3) Uani 1 1 d . . . . .
H34 H 0.536173 0.241133 0.777079 0.036 Uiso 1 1 calc R U . . .
C35 C 0.54918(13) 0.10593(11) 0.79645(12) 0.0321(3) Uani 1 1 d . . . . .
C36 C 0.48779(14) 0.02278(11) 0.80001(12) 0.0337(4) Uani 1 1 d . . . . .
H36 H 0.523638 -0.030603 0.817913 0.040 Uiso 1 1 calc R U . . .
C37 C 0.37942(14) 0.01630(11) 0.77878(12) 0.0327(4) Uani 1 1 d . . . . .
C38 C 0.32260(14) -0.07038(12) 0.78848(13) 0.0359(4) Uani 1 1 d . . . . .
C39 C 0.35022(17) -0.13766(13) 0.84312(15) 0.0449(4) Uani 1 1 d . . . . .
H39 H 0.412720 -0.137481 0.887781 0.054 Uiso 1 1 calc R U . . .
C40 C 0.26738(17) -0.20781(14) 0.82014(17) 0.0514(5) Uani 1 1 d . . . . .
H40 H 0.263918 -0.264205 0.846509 0.062 Uiso 1 1 calc R U . . .
C41 C 0.19373(16) -0.18011(12) 0.75367(16) 0.0457(5) Uani 1 1 d . . . . .
C42 C 0.09462(18) -0.22420(14) 0.70480(19) 0.0557(6) Uani 1 1 d . . . . .
H42 H 0.086423 -0.288898 0.710748 0.067 Uiso 1 1 calc R U . . .
C43 C 0.01128(17) -0.19233(14) 0.65243(17) 0.0535(5) Uani 1 1 d . . . . .
H43 H -0.040609 -0.240852 0.624385 0.064 Uiso 1 1 calc R U . . .
C44 C -0.01691(15) -0.10096(13) 0.62933(15) 0.0443(5) Uani 1 1 d . . . . .
C45 C -0.10348(16) -0.07447(14) 0.57401(15) 0.0470(5) Uani 1 1 d . . . . .
H45 H -0.160703 -0.114915 0.539833 0.056 Uiso 1 1 calc R U . . .
C46 C -0.09237(15) 0.02434(14) 0.57691(15) 0.0448(4) Uani 1 1 d . . . . .
H46 H -0.140085 0.062825 0.544707 0.054 Uiso 1 1 calc R U . . .
C47 C 0.00038(14) 0.05362(12) 0.63507(13) 0.0368(4) Uani 1 1 d . . . . .
C48 C 0.05494(13) 0.14706(12) 0.65955(12) 0.0339(4) Uani 1 1 d . . . . .
C49 C 0.16717(13) 0.15997(11) 0.69425(12) 0.0303(3) Uani 1 1 d . . . . .
C50 C 0.21745(12) 0.25167(11) 0.69985(11) 0.0286(3) Uani 1 1 d . . . . .
C51 C 0.15421(12) 0.32883(11) 0.67957(11) 0.0296(3) Uani 1 1 d . . . . .
H51 H 0.187550 0.389243 0.682572 0.036 Uiso 1 1 calc R U . . .
C52 C 0.04680(13) 0.31801(11) 0.65590(12) 0.0318(3) Uani 1 1 d . . . . .
C53 C -0.00116(13) 0.22508(12) 0.64367(13) 0.0350(4) Uani 1 1 d . . . . .
H53 H -0.075411 0.217031 0.623582 0.042 Uiso 1 1 calc R U . . .
C54 C 0.67018(14) 0.10436(12) 0.81557(13) 0.0375(4) Uani 1 1 d . . . . .
C55 C 0.70455(18) 0.0855(2) 0.91598(16) 0.0620(6) Uani 1 1 d . . . . .
H55A H 0.671198 0.025649 0.923636 0.093 Uiso 1 1 calc R U . . .
H55B H 0.682850 0.137086 0.961085 0.093 Uiso 1 1 calc R U . . .
H55C H 0.781698 0.081581 0.927805 0.093 Uiso 1 1 calc R U . . .
C56 C 0.70717(15) 0.02584(13) 0.74467(15) 0.0429(4) Uani 1 1 d . . . . .
H56A H 0.685991 0.038992 0.680323 0.064 Uiso 1 1 calc R U . . .
H56B H 0.674785 -0.035006 0.750597 0.064 Uiso 1 1 calc R U . . .
H56C H 0.784414 0.023296 0.757734 0.064 Uiso 1 1 calc R U . . .
C57 C 0.72295(15) 0.19746(14) 0.80355(18) 0.0532(6) Uani 1 1 d . . . . .
H57A H 0.799830 0.191435 0.810500 0.080 Uiso 1 1 calc R U . . .
H57B H 0.706054 0.248444 0.851865 0.080 Uiso 1 1 calc R U . . .
H57C H 0.696763 0.212128 0.740602 0.080 Uiso 1 1 calc R U . . .
C58 C -0.02465(13) 0.40102(12) 0.64205(13) 0.0358(4) Uani 1 1 d . . . . .
C59 C -0.07294(15) 0.39181(14) 0.53742(14) 0.0447(4) Uani 1 1 d . . . . .
H59A H -0.121091 0.443240 0.528835 0.067 Uiso 1 1 calc R U . . .
H59B H -0.112261 0.330877 0.517315 0.067 Uiso 1 1 calc R U . . .
H59C H -0.016307 0.395432 0.499264 0.067 Uiso 1 1 calc R U . . .
C60 C 0.03669(16) 0.49674(13) 0.67208(16) 0.0459(5) Uani 1 1 d . . . . .
H60A H 0.091348 0.500814 0.631980 0.069 Uiso 1 1 calc R U . . .
H60B H 0.070062 0.502571 0.738269 0.069 Uiso 1 1 calc R U . . .
H60C H -0.012194 0.547949 0.665154 0.069 Uiso 1 1 calc R U . . .
C61 C -0.11314(16) 0.40022(16) 0.70255(16) 0.0510(5) Uani 1 1 d . . . . .
H61A H -0.081971 0.403366 0.769047 0.076 Uiso 1 1 calc R U . . .
H61B H -0.157186 0.341869 0.681585 0.076 Uiso 1 1 calc R U . . .
H61C H -0.156860 0.454907 0.695717 0.076 Uiso 1 1 calc R U . . .
C65 C 0.32807(12) 0.26105(11) 0.72768(11) 0.0275(3) Uani 1 1 d . . . . .
Cl5 Cl -0.0157(9) 0.1270(14) 1.0714(11) 0.204(9) Uani 0.1 1 d D U P A -3
Cl6 Cl 0.0678(13) 0.1006(18) 0.9040(7) 0.173(9) Uani 0.1 1 d D U P A -3
C62 C 0.053(3) 0.0446(16) 1.0012(17) 0.118(4) Uani 0.1 1 d D U P A -3
H62A H 0.123003 0.032601 1.036231 0.142 Uiso 0.1 1 calc R U P A -3
H62B H 0.011873 -0.016171 0.980733 0.142 Uiso 0.1 1 calc R U P A -3
Cl1 Cl 0.0074(5) -0.0209(5) 0.9546(4) 0.0643(16) Uani 0.1 1 d D U P B -2
Cl4 Cl 0.0443(10) 0.1716(8) 0.9425(11) 0.139(6) Uani 0.1 1 d D U P B -2
C64 C 0.006(3) 0.0953(8) 1.0171(16) 0.118(4) Uani 0.1 1 d D U P B -2
H64A H -0.065719 0.109270 1.031854 0.142 Uiso 0.1 1 calc R U P B -2
H64B H 0.056208 0.102938 1.077074 0.142 Uiso 0.1 1 calc R U P B -2
Cl2 Cl -0.1019(6) -0.0380(5) 1.0814(5) 0.0646(17) Uani 0.1 1 d D U P C -1
Cl3 Cl 0.0243(6) 0.0737(7) 0.9553(9) 0.118(4) Uani 0.1 1 d D U P C -1
C63 C -0.017(2) -0.0282(13) 0.9968(18) 0.0643(16) Uani 0.1 1 d D U P C -1
H63B H 0.049077 -0.057187 1.020543 0.077 Uiso 0.1 1 calc R U P C -1
H63A H -0.049707 -0.071739 0.939242 0.077 Uiso 0.1 1 calc R U P C -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
O1 C10 1.3689(19) . ?
O1 C7 1.369(2) . ?
O2 C16 1.368(2) . ?
O2 C13 1.3688(19) . ?
O3 C38 1.367(2) . ?
O3 C41 1.372(2) . ?
O4 C47 1.367(2) . ?
O4 C44 1.370(2) . ?
N1 C18 1.335(2) . ?
N1 C1 1.336(2) . ?
N2 C49 1.334(2) . ?
N2 C32 1.337(2) . ?
C1 C2 1.433(2) . ?
C1 C6 1.446(2) . ?
C2 C23 1.408(2) . ?
C2 C3 1.424(2) . ?
C3 C4 1.367(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(2) . ?
C4 C24 1.530(2) . ?
C5 C6 1.375(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.460(2) . ?
C7 C8 1.365(2) . ?
C8 C9 1.412(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.442(3) . ?
C11 C12 1.350(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.435(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.362(3) . ?
C14 C15 1.406(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.462(2) . ?
C17 C22 1.374(2) . ?
C17 C18 1.453(2) . ?
C18 C19 1.439(2) . ?
C19 C23 1.411(2) . ?
C19 C20 1.426(2) . ?
C20 C21 1.367(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(2) . ?
C21 C28 1.533(2) . ?
C22 H22 0.9500 . ?
C23 C65 1.497(2) . ?
C24 C27 1.526(3) . ?
C24 C25 1.527(2) . ?
C24 C26 1.534(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C31 1.527(3) . ?
C28 C29 1.532(3) . ?
C28 C30 1.540(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.430(2) . ?
C32 C37 1.448(2) . ?
C33 C65 1.410(2) . ?
C33 C34 1.426(2) . ?
C34 C35 1.367(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.427(2) . ?
C35 C54 1.532(2) . ?
C36 C37 1.372(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.464(2) . ?
C38 C39 1.360(3) . ?
C39 C40 1.412(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.438(3) . ?
C42 C43 1.344(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.441(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(3) . ?
C45 C46 1.414(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.466(2) . ?
C48 C53 1.371(2) . ?
C48 C49 1.446(2) . ?
C49 C50 1.438(2) . ?
C50 C65 1.410(2) . ?
C50 C51 1.424(2) . ?
C51 C52 1.365(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.430(2) . ?
C52 C58 1.533(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.524(3) . ?
C54 C57 1.530(3) . ?
C54 C56 1.532(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C61 1.533(3) . ?
C58 C59 1.534(3) . ?
C58 C60 1.535(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
Cl5 C62 1.771(9) . ?
Cl6 C62 1.760(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
Cl1 C64 1.767(9) . ?
Cl4 C64 1.765(9) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
Cl2 C63 1.774(9) . ?
Cl3 C63 1.766(9) . ?
C63 H63B 0.9900 . ?
C63 H63A 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
C10 O1 C7 107.33(13) . . ?
C16 O2 C13 107.67(13) . . ?
C38 O3 C41 107.07(15) . . ?
C47 O4 C44 107.65(15) . . ?
C18 N1 C1 119.05(13) . . ?
C49 N2 C32 119.22(14) . . ?
N1 C1 C2 123.10(14) . . ?
N1 C1 C6 118.38(14) . . ?
C2 C1 C6 118.50(14) . . ?
C23 C2 C3 122.55(14) . . ?
C23 C2 C1 117.74(14) . . ?
C3 C2 C1 119.70(14) . . ?
C4 C3 C2 121.56(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.28(14) . . ?
C3 C4 C24 122.76(14) . . ?
C5 C4 C24 118.95(14) . . ?
C6 C5 C4 123.28(15) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 118.60(14) . . ?
C5 C6 C7 118.67(14) . . ?
C1 C6 C7 122.72(14) . . ?
C8 C7 O1 109.50(14) . . ?
C8 C7 C6 130.58(15) . . ?
O1 C7 C6 119.92(14) . . ?
C7 C8 C9 106.61(16) . . ?
C7 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
C10 C9 C8 107.25(16) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
C9 C10 O1 109.29(15) . . ?
C9 C10 C11 130.71(16) . . ?
O1 C10 C11 119.97(16) . . ?
C12 C11 C10 133.38(17) . . ?
C12 C11 H11 113.3 . . ?
C10 C11 H11 113.3 . . ?
C11 C12 C13 133.87(16) . . ?
C11 C12 H12 113.1 . . ?
C13 C12 H12 113.1 . . ?
C14 C13 O2 109.22(16) . . ?
C14 C13 C12 129.76(16) . . ?
O2 C13 C12 121.02(15) . . ?
C13 C14 C15 107.10(16) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C16 C15 C14 107.08(17) . . ?
C16 C15 H15 126.5 . . ?
C14 C15 H15 126.5 . . ?
O2 C16 C15 108.91(15) . . ?
O2 C16 C17 120.52(14) . . ?
C15 C16 C17 130.43(16) . . ?
C22 C17 C18 118.22(15) . . ?
C22 C17 C16 118.61(14) . . ?
C18 C17 C16 122.98(15) . . ?
N1 C18 C19 123.13(14) . . ?
N1 C18 C17 118.67(14) . . ?
C19 C18 C17 118.15(14) . . ?
C23 C19 C20 122.87(14) . . ?
C23 C19 C18 117.40(14) . . ?
C20 C19 C18 119.72(14) . . ?
C21 C20 C19 121.42(15) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.29(15) . . ?
C20 C21 C28 122.86(15) . . ?
C22 C21 C28 118.85(14) . . ?
C17 C22 C21 123.76(15) . . ?
C17 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
C2 C23 C19 119.53(14) . . ?
C2 C23 C65 119.57(14) . . ?
C19 C23 C65 120.80(14) . . ?
C27 C24 C25 108.54(16) . . ?
C27 C24 C4 108.99(14) . . ?
C25 C24 C4 111.97(14) . . ?
C27 C24 C26 110.32(16) . . ?
C25 C24 C26 108.17(16) . . ?
C4 C24 C26 108.85(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C29 108.10(16) . . ?
C31 C28 C21 112.08(14) . . ?
C29 C28 C21 109.46(14) . . ?
C31 C28 C30 108.97(15) . . ?
C29 C28 C30 109.94(15) . . ?
C21 C28 C30 108.27(15) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N2 C32 C33 123.22(15) . . ?
N2 C32 C37 118.33(15) . . ?
C33 C32 C37 118.45(15) . . ?
C65 C33 C34 123.27(14) . . ?
C65 C33 C32 117.47(14) . . ?
C34 C33 C32 119.26(15) . . ?
C35 C34 C33 121.99(15) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 118.02(15) . . ?
C34 C35 C54 122.74(15) . . ?
C36 C35 C54 119.23(15) . . ?
C37 C36 C35 123.09(15) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C32 118.84(15) . . ?
C36 C37 C38 119.34(16) . . ?
C32 C37 C38 121.82(15) . . ?
C39 C38 O3 109.91(16) . . ?
C39 C38 C37 130.84(18) . . ?
O3 C38 C37 119.18(16) . . ?
C38 C39 C40 106.24(19) . . ?
C38 C39 H39 126.9 . . ?
C40 C39 H39 126.9 . . ?
C41 C40 C39 107.61(17) . . ?
C41 C40 H40 126.2 . . ?
C39 C40 H40 126.2 . . ?
C40 C41 O3 109.17(18) . . ?
C40 C41 C42 131.44(19) . . ?
O3 C41 C42 119.38(19) . . ?
C43 C42 C41 132.95(19) . . ?
C43 C42 H42 113.5 . . ?
C41 C42 H42 113.5 . . ?
C42 C43 C44 134.26(19) . . ?
C42 C43 H43 112.9 . . ?
C44 C43 H43 112.9 . . ?
C45 C44 O4 108.98(17) . . ?
C45 C44 C43 130.68(18) . . ?
O4 C44 C43 120.30(19) . . ?
C44 C45 C46 107.34(17) . . ?
C44 C45 H45 126.3 . . ?
C46 C45 H45 126.3 . . ?
C47 C46 C45 106.56(19) . . ?
C47 C46 H46 126.7 . . ?
C45 C46 H46 126.7 . . ?
C46 C47 O4 109.46(16) . . ?
C46 C47 C48 130.58(18) . . ?
O4 C47 C48 119.83(16) . . ?
C53 C48 C49 118.43(15) . . ?
C53 C48 C47 118.76(15) . . ?
C49 C48 C47 122.70(16) . . ?
N2 C49 C50 122.67(15) . . ?
N2 C49 C48 118.65(15) . . ?
C50 C49 C48 118.68(15) . . ?
C65 C50 C51 123.02(14) . . ?
C65 C50 C49 117.70(15) . . ?
C51 C50 C49 119.26(14) . . ?
C52 C51 C50 121.53(15) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C51 C52 C53 118.47(15) . . ?
C51 C52 C58 122.94(15) . . ?
C53 C52 C58 118.59(14) . . ?
C48 C53 C52 123.11(15) . . ?
C48 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C55 C54 C57 109.39(18) . . ?
C55 C54 C56 109.86(17) . . ?
C57 C54 C56 107.37(16) . . ?
C55 C54 C35 108.99(16) . . ?
C57 C54 C35 112.11(15) . . ?
C56 C54 C35 109.11(14) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C58 C52 109.63(15) . . ?
C61 C58 C59 109.70(16) . . ?
C52 C58 C59 109.30(15) . . ?
C61 C58 C60 107.60(16) . . ?
C52 C58 C60 111.92(14) . . ?
C59 C58 C60 108.65(16) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C33 C65 C50 119.50(14) . . ?
C33 C65 C23 119.19(14) . . ?
C50 C65 C23 121.31(14) . . ?
Cl6 C62 Cl5 103.4(10) . . ?
Cl6 C62 H62A 111.1 . . ?
Cl5 C62 H62A 111.1 . . ?
Cl6 C62 H62B 111.1 . . ?
Cl5 C62 H62B 111.1 . . ?
H62A C62 H62B 109.0 . . ?
Cl4 C64 Cl1 106.3(8) . . ?
Cl4 C64 H64A 110.5 . . ?
Cl1 C64 H64A 110.5 . . ?
Cl4 C64 H64B 110.5 . . ?
Cl1 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
Cl3 C63 Cl2 129.2(11) . . ?
Cl3 C63 H63B 105.0 . . ?
Cl2 C63 H63B 105.0 . . ?
Cl3 C63 H63A 105.0 . . ?
Cl2 C63 H63A 105.0 . . ?
H63B C63 H63A 105.9 . . ?

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
C18 N1 C1 C2 2.0(2) . . . . ?
C18 N1 C1 C6 -176.58(14) . . . . ?
N1 C1 C2 C23 -0.9(2) . . . . ?
C6 C1 C2 C23 177.73(14) . . . . ?
N1 C1 C2 C3 -179.40(14) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C23 C2 C3 C4 -175.88(15) . . . . ?
C1 C2 C3 C4 2.6(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C3 C4 C24 177.41(14) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C24 C4 C5 C6 179.84(15) . . . . ?
C4 C5 C6 C1 2.7(2) . . . . ?
C4 C5 C6 C7 -176.11(14) . . . . ?
N1 C1 C6 C5 176.92(14) . . . . ?
C2 C1 C6 C5 -1.7(2) . . . . ?
N1 C1 C6 C7 -4.3(2) . . . . ?
C2 C1 C6 C7 177.05(14) . . . . ?
C10 O1 C7 C8 1.17(18) . . . . ?
C10 O1 C7 C6 -179.50(14) . . . . ?
C5 C6 C7 C8 24.3(3) . . . . ?
C1 C6 C7 C8 -154.51(17) . . . . ?
C5 C6 C7 O1 -154.88(15) . . . . ?
C1 C6 C7 O1 26.3(2) . . . . ?
O1 C7 C8 C9 -0.46(18) . . . . ?
C6 C7 C8 C9 -179.69(16) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C8 C9 C10 O1 1.2(2) . . . . ?
C8 C9 C10 C11 -176.79(19) . . . . ?
C7 O1 C10 C9 -1.45(19) . . . . ?
C7 O1 C10 C11 176.76(16) . . . . ?
C9 C10 C11 C12 162.4(2) . . . . ?
O1 C10 C11 C12 -15.3(3) . . . . ?
C10 C11 C12 C13 -2.6(4) . . . . ?
C16 O2 C13 C14 -1.46(19) . . . . ?
C16 O2 C13 C12 178.77(16) . . . . ?
C11 C12 C13 C14 174.8(2) . . . . ?
C11 C12 C13 O2 -5.5(3) . . . . ?
O2 C13 C14 C15 1.7(2) . . . . ?
C12 C13 C14 C15 -178.59(19) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C13 O2 C16 C15 0.66(19) . . . . ?
C13 O2 C16 C17 -175.43(14) . . . . ?
C14 C15 C16 O2 0.4(2) . . . . ?
C14 C15 C16 C17 175.93(17) . . . . ?
O2 C16 C17 C22 -171.34(15) . . . . ?
C15 C16 C17 C22 13.5(3) . . . . ?
O2 C16 C17 C18 13.7(2) . . . . ?
C15 C16 C17 C18 -161.41(18) . . . . ?
C1 N1 C18 C19 -2.4(2) . . . . ?
C1 N1 C18 C17 175.01(14) . . . . ?
C22 C17 C18 N1 175.27(14) . . . . ?
C16 C17 C18 N1 -9.8(2) . . . . ?
C22 C17 C18 C19 -7.2(2) . . . . ?
C16 C17 C18 C19 167.80(14) . . . . ?
N1 C18 C19 C23 1.7(2) . . . . ?
C17 C18 C19 C23 -175.77(14) . . . . ?
N1 C18 C19 C20 -177.51(15) . . . . ?
C17 C18 C19 C20 5.0(2) . . . . ?
C23 C19 C20 C21 -178.23(15) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
C19 C20 C21 C22 -4.6(2) . . . . ?
C19 C20 C21 C28 175.29(15) . . . . ?
C18 C17 C22 C21 3.6(2) . . . . ?
C16 C17 C22 C21 -171.54(15) . . . . ?
C20 C21 C22 C17 2.3(2) . . . . ?
C28 C21 C22 C17 -177.59(15) . . . . ?
C3 C2 C23 C19 178.59(14) . . . . ?
C1 C2 C23 C19 0.1(2) . . . . ?
C3 C2 C23 C65 2.0(2) . . . . ?
C1 C2 C23 C65 -176.44(13) . . . . ?
C20 C19 C23 C2 178.69(14) . . . . ?
C18 C19 C23 C2 -0.5(2) . . . . ?
C20 C19 C23 C65 -4.8(2) . . . . ?
C18 C19 C23 C65 176.02(13) . . . . ?
C3 C4 C24 C27 124.25(18) . . . . ?
C5 C4 C24 C27 -56.7(2) . . . . ?
C3 C4 C24 C25 4.2(2) . . . . ?
C5 C4 C24 C25 -176.76(16) . . . . ?
C3 C4 C24 C26 -115.38(18) . . . . ?
C5 C4 C24 C26 63.7(2) . . . . ?
C20 C21 C28 C31 0.7(2) . . . . ?
C22 C21 C28 C31 -179.44(15) . . . . ?
C20 C21 C28 C29 120.58(18) . . . . ?
C22 C21 C28 C29 -59.5(2) . . . . ?
C20 C21 C28 C30 -119.57(18) . . . . ?
C22 C21 C28 C30 60.3(2) . . . . ?
C49 N2 C32 C33 -1.4(2) . . . . ?
C49 N2 C32 C37 178.63(15) . . . . ?
N2 C32 C33 C65 4.1(2) . . . . ?
C37 C32 C33 C65 -175.94(14) . . . . ?
N2 C32 C33 C34 -174.99(15) . . . . ?
C37 C32 C33 C34 4.9(2) . . . . ?
C65 C33 C34 C35 -178.92(15) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C36 -4.3(2) . . . . ?
C33 C34 C35 C54 175.39(15) . . . . ?
C34 C35 C36 C37 3.4(2) . . . . ?
C54 C35 C36 C37 -176.32(16) . . . . ?
C35 C36 C37 C32 1.7(2) . . . . ?
C35 C36 C37 C38 -177.25(15) . . . . ?
N2 C32 C37 C36 174.13(15) . . . . ?
C33 C32 C37 C36 -5.8(2) . . . . ?
N2 C32 C37 C38 -6.9(2) . . . . ?
C33 C32 C37 C38 173.13(15) . . . . ?
C41 O3 C38 C39 0.41(19) . . . . ?
C41 O3 C38 C37 177.75(15) . . . . ?
C36 C37 C38 C39 24.5(3) . . . . ?
C32 C37 C38 C39 -154.42(19) . . . . ?
C36 C37 C38 O3 -152.18(16) . . . . ?
C32 C37 C38 O3 28.9(2) . . . . ?
O3 C38 C39 C40 -0.1(2) . . . . ?
C37 C38 C39 C40 -177.01(17) . . . . ?
C38 C39 C40 C41 -0.3(2) . . . . ?
C39 C40 C41 O3 0.5(2) . . . . ?
C39 C40 C41 C42 179.4(2) . . . . ?
C38 O3 C41 C40 -0.6(2) . . . . ?
C38 O3 C41 C42 -179.63(17) . . . . ?
C40 C41 C42 C43 165.5(3) . . . . ?
O3 C41 C42 C43 -15.7(4) . . . . ?
C41 C42 C43 C44 -5.4(5) . . . . ?
C47 O4 C44 C45 -1.1(2) . . . . ?
C47 O4 C44 C43 -179.18(17) . . . . ?
C42 C43 C44 C45 179.1(2) . . . . ?
C42 C43 C44 O4 -3.4(4) . . . . ?
O4 C44 C45 C46 1.1(2) . . . . ?
C43 C44 C45 C46 178.9(2) . . . . ?
C44 C45 C46 C47 -0.7(2) . . . . ?
C45 C46 C47 O4 0.0(2) . . . . ?
C45 C46 C47 C48 175.87(18) . . . . ?
C44 O4 C47 C46 0.7(2) . . . . ?
C44 O4 C47 C48 -175.69(15) . . . . ?
C46 C47 C48 C53 18.4(3) . . . . ?
O4 C47 C48 C53 -166.06(16) . . . . ?
C46 C47 C48 C49 -157.56(19) . . . . ?
O4 C47 C48 C49 18.0(3) . . . . ?
C32 N2 C49 C50 -3.1(2) . . . . ?
C32 N2 C49 C48 177.32(15) . . . . ?
C53 C48 C49 N2 172.30(16) . . . . ?
C47 C48 C49 N2 -11.7(3) . . . . ?
C53 C48 C49 C50 -7.3(2) . . . . ?
C47 C48 C49 C50 168.67(15) . . . . ?
N2 C49 C50 C65 4.6(2) . . . . ?
C48 C49 C50 C65 -175.75(15) . . . . ?
N2 C49 C50 C51 -173.90(15) . . . . ?
C48 C49 C50 C51 5.7(2) . . . . ?
C65 C50 C51 C52 -177.74(15) . . . . ?
C49 C50 C51 C52 0.7(2) . . . . ?
C50 C51 C52 C53 -5.4(2) . . . . ?
C50 C51 C52 C58 174.52(15) . . . . ?
C49 C48 C53 C52 2.8(3) . . . . ?
C47 C48 C53 C52 -173.39(16) . . . . ?
C51 C52 C53 C48 3.6(3) . . . . ?
C58 C52 C53 C48 -176.24(16) . . . . ?
C34 C35 C54 C55 118.5(2) . . . . ?
C36 C35 C54 C55 -61.9(2) . . . . ?
C34 C35 C54 C57 -2.8(2) . . . . ?
C36 C35 C54 C57 176.90(16) . . . . ?
C34 C35 C54 C56 -121.56(18) . . . . ?
C36 C35 C54 C56 58.1(2) . . . . ?
C51 C52 C58 C61 -127.76(19) . . . . ?
C53 C52 C58 C61 52.1(2) . . . . ?
C51 C52 C58 C59 111.96(19) . . . . ?
C53 C52 C58 C59 -68.2(2) . . . . ?
C51 C52 C58 C60 -8.4(2) . . . . ?
C53 C52 C58 C60 171.44(16) . . . . ?
C34 C33 C65 C50 176.76(14) . . . . ?
C32 C33 C65 C50 -2.3(2) . . . . ?
C34 C33 C65 C23 -2.3(2) . . . . ?
C32 C33 C65 C23 178.63(14) . . . . ?
C51 C50 C65 C33 176.76(15) . . . . ?
C49 C50 C65 C33 -1.7(2) . . . . ?
C51 C50 C65 C23 -4.2(2) . . . . ?
C49 C50 C65 C23 177.32(14) . . . . ?
C2 C23 C65 C33 68.4(2) . . . . ?
C19 C23 C65 C33 -108.09(17) . . . . ?
C2 C23 C65 C50 -110.62(17) . . . . ?
C19 C23 C65 C50 72.9(2) . . . . ?

_refine_diff_density_max         0.497
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.057



