# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_240512lu_lgpz064352_0m_5
_audit_block_doi                 10.5517/ccdc.csd.cc2l3dmr
_database_code_depnum_ccdc_archive 'CCDC 2386554'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/adhm.202404322 2025
loop_
_audit_author_name
_audit_author_address
'Jun Tang'
;Nanchang University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C35 H24 N4 O), 0.5(C35 H22 N4 O)'
_chemical_formula_sum            'C35 H23 N4 O'
_chemical_formula_weight         515.57
_chemical_absolute_configuration .
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   7.5098(11)
_cell_length_b                   22.374(3)
_cell_length_c                   15.207(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.623(6)
_cell_angle_gamma                90
_cell_volume                     2550.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4994
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      57.83
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.751834
_exptl_absorpt_correction_T_min  0.488428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1398 before and 0.0610 after correction.
 
For component 2:
 wR2(int) was 0.1401 before and 0.0593 after correction.
 The Ratio of minimum to maximum transmission is 0.66.

Final HKLF 4 output contains 21939 reflections, Rint = 0.1400
 (8651 with I > 3sig(I), Rint = 0.0873)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5387
_diffrn_reflns_point_group_measured_fraction_full 0.486
_diffrn_reflns_point_group_measured_fraction_max 0.448
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.587
_diffrn_reflns_theta_min         1.718
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE MetalJet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                3464
_reflns_number_total             5387
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX5 V2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -1.7(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         5387
_refine_ls_number_restraints     680
_refine_ls_R_factor_all          0.2142
_refine_ls_R_factor_gt           0.1182
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2698
_refine_ls_wR_factor_ref         0.3513
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.551(5)
 0.449(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C34(H34A,H34B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C22(H22),
 C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C39(H39), C40(H40),
  C41(H41), C43(H43), C45(H45), C49(H49), C57(H57), C60(H60), C61(H61),
 C62(H62), C64(H64), C65(H65), C66(H66), C69(H69)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C70(H70A,H70B,H70C)
;
_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
O1 O -0.3206(18) -0.3107(7) -0.7344(9) 0.045(3) Uani 1 1 d . . . . .
N1 N -0.298(2) -0.1167(7) -0.8940(10) 0.037(3) Uani 1 1 d . . . . .
N2 N -0.184(4) -0.0478(9) -0.5887(13) 0.077(7) Uani 1 1 d . . . . .
N3 N -0.248(3) -0.1685(11) -0.3662(13) 0.074(6) Uani 1 1 d . . . . .
N4 N -0.3860(18) -0.3773(7) -0.4085(10) 0.033(3) Uani 1 1 d . . . . .
C1 C -0.209(4) -0.0165(11) -0.8433(19) 0.076(8) Uani 1 1 d . . . . .
H1A H -0.126247 -0.034026 -0.797891 0.113 Uiso 1 1 calc R U . . .
H1B H -0.257079 0.020948 -0.821333 0.113 Uiso 1 1 calc R U . . .
H1C H -0.145092 -0.008443 -0.896314 0.113 Uiso 1 1 calc R U . . .
C2 C -0.351(3) -0.0572(9) -0.8641(17) 0.057(6) Uani 1 1 d . . . . .
H2A H -0.432198 -0.039165 -0.910741 0.069 Uiso 1 1 calc R U . . .
H2B H -0.420291 -0.062266 -0.811229 0.069 Uiso 1 1 calc R U . . .
C3 C -0.275(2) -0.1291(9) -0.9825(13) 0.035(3) Uani 1 1 d . . . . .
C4 C -0.309(3) -0.0949(10) -1.0562(14) 0.045(4) Uani 1 1 d . . . . .
H4 H -0.355380 -0.055462 -1.054818 0.054 Uiso 1 1 calc R U . . .
C5 C -0.264(3) -0.1253(11) -1.1386(14) 0.052(5) Uani 1 1 d . . . . .
H5 H -0.280693 -0.103618 -1.192197 0.062 Uiso 1 1 calc R U . . .
C6 C -0.201(3) -0.1829(10) -1.1427(13) 0.046(4) Uani 1 1 d . . . . .
H6 H -0.179642 -0.200563 -1.197831 0.055 Uiso 1 1 calc R U . . .
C7 C -0.169(2) -0.2162(9) -1.0615(12) 0.040(3) Uani 1 1 d . . . . .
C8 C -0.095(2) -0.2743(9) -1.0520(13) 0.039(4) Uani 1 1 d . . . . .
H8 H -0.060961 -0.296435 -1.101579 0.046 Uiso 1 1 calc R U . . .
C9 C -0.075(2) -0.2976(10) -0.9672(13) 0.044(4) Uani 1 1 d . . . . .
H9 H -0.021207 -0.336020 -0.961217 0.052 Uiso 1 1 calc R U . . .
C10 C -0.125(2) -0.2703(9) -0.8895(12) 0.038(4) Uani 1 1 d . . . . .
H10 H -0.114511 -0.290024 -0.834068 0.046 Uiso 1 1 calc R U . . .
C11 C -0.191(2) -0.2118(9) -0.8990(12) 0.036(3) Uani 1 1 d . . . . .
C12 C -0.211(2) -0.1892(8) -0.9867(11) 0.035(3) Uani 1 1 d . . . . .
C13 C -0.250(2) -0.1652(9) -0.8404(13) 0.039(4) Uani 1 1 d . . . . .
C14 C -0.248(3) -0.1614(10) -0.7464(13) 0.044(4) Uani 1 1 d . . . . .
H14 H -0.243941 -0.121829 -0.723786 0.053 Uiso 1 1 calc R U . . .
C15 C -0.250(3) -0.2053(9) -0.6833(12) 0.039(3) Uani 1 1 d . . . . .
C16 C -0.283(3) -0.2730(9) -0.6806(13) 0.041(4) Uani 1 1 d . . . . .
C17 C -0.272(2) -0.2665(9) -0.5850(12) 0.039(4) Uani 1 1 d . . . . .
C18 C -0.247(2) -0.2033(9) -0.5890(12) 0.039(4) Uani 1 1 d . . . . .
C19 C -0.227(3) -0.1540(9) -0.5309(13) 0.045(4) Uani 1 1 d . . . . .
C20 C -0.239(3) -0.1633(9) -0.4373(13) 0.044(4) Uani 1 1 d . . . . .
C21 C -0.211(3) -0.0970(10) -0.5614(15) 0.055(5) Uani 1 1 d . . . . .
C22 C -0.307(3) -0.2980(11) -0.5051(13) 0.043(4) Uani 1 1 d . . . . .
H22 H -0.315449 -0.272841 -0.455250 0.051 Uiso 1 1 calc R U . . .
C23 C -0.329(2) -0.3574(10) -0.4879(12) 0.037(3) Uani 1 1 d . . . . .
C24 C -0.293(2) -0.4109(9) -0.5361(12) 0.033(3) Uani 1 1 d . . . . .
C25 C -0.233(2) -0.4241(11) -0.6190(13) 0.046(4) Uani 1 1 d . . . . .
H25 H -0.208773 -0.393133 -0.659221 0.056 Uiso 1 1 calc R U . . .
C26 C -0.210(2) -0.4875(11) -0.6423(14) 0.047(4) Uani 1 1 d . . . . .
H26 H -0.168546 -0.497263 -0.698288 0.057 Uiso 1 1 calc R U . . .
C27 C -0.245(3) -0.5320(11) -0.5861(14) 0.048(4) Uani 1 1 d . . . . .
H27 H -0.226625 -0.572171 -0.603405 0.058 Uiso 1 1 calc R U . . .
C28 C -0.308(2) -0.5208(10) -0.5048(13) 0.038(3) Uani 1 1 d . . . . .
C29 C -0.346(2) -0.5626(10) -0.4368(14) 0.044(4) Uani 1 1 d . . . . .
H29 H -0.332948 -0.604371 -0.445648 0.053 Uiso 1 1 calc R U . . .
C30 C -0.406(2) -0.5400(10) -0.3549(14) 0.044(4) Uani 1 1 d . . . . .
H30 H -0.433250 -0.567551 -0.310100 0.052 Uiso 1 1 calc R U . . .
C31 C -0.426(2) -0.4787(10) -0.3390(13) 0.041(4) Uani 1 1 d . . . . .
H31 H -0.467860 -0.464655 -0.284983 0.049 Uiso 1 1 calc R U . . .
C32 C -0.384(2) -0.4400(9) -0.4031(12) 0.031(3) Uani 1 1 d . . . . .
C33 C -0.327(2) -0.4598(10) -0.4839(12) 0.034(3) Uani 1 1 d . . . . .
C34 C -0.432(2) -0.3399(10) -0.3328(12) 0.042(4) Uani 1 1 d . . . . .
H34A H -0.536630 -0.357844 -0.306010 0.050 Uiso 1 1 calc R U . . .
H34B H -0.468361 -0.299747 -0.354893 0.050 Uiso 1 1 calc R U . . .
C35 C -0.284(3) -0.3328(11) -0.2623(15) 0.054(6) Uani 1 1 d . . . . .
H35A H -0.333648 -0.321422 -0.206715 0.080 Uiso 1 1 calc R U . . .
H35B H -0.201302 -0.301627 -0.279863 0.080 Uiso 1 1 calc R U . . .
H35C H -0.219204 -0.370691 -0.254510 0.080 Uiso 1 1 calc R U . . .
O2 O -0.8530(18) -0.2988(7) -0.2648(9) 0.045(3) Uani 1 1 d . . . . .
N5 N -0.744(2) -0.3791(7) -0.5841(10) 0.036(3) Uani 1 1 d . . . . .
N6 N -0.737(4) -0.1697(10) -0.6332(14) 0.073(6) Uani 1 1 d . . . . .
N7 N -0.681(5) -0.0423(10) -0.4149(18) 0.105(10) Uani 1 1 d . . . . .
N8 N -0.804(2) -0.1087(8) -0.1076(11) 0.041(3) Uani 1 1 d . . . . .
C36 C -0.842(3) -0.3293(11) -0.7181(14) 0.049(5) Uani 1 1 d . . . . .
H36A H -0.920816 -0.302580 -0.687735 0.074 Uiso 1 1 calc R U . . .
H36B H -0.906438 -0.365744 -0.736153 0.074 Uiso 1 1 calc R U . . .
H36C H -0.800356 -0.309139 -0.770330 0.074 Uiso 1 1 calc R U . . .
C37 C -0.683(2) -0.3454(9) -0.6570(13) 0.040(4) Uani 1 1 d . . . . .
H37A H -0.597451 -0.369382 -0.688863 0.048 Uiso 1 1 calc R U . . .
H37B H -0.622302 -0.308557 -0.635063 0.048 Uiso 1 1 calc R U . . .
C38 C -0.752(2) -0.4404(8) -0.5850(12) 0.032(3) Uani 1 1 d . . . . .
C39 C -0.715(2) -0.4816(9) -0.6454(14) 0.037(3) Uani 1 1 d . . . . .
H39 H -0.674879 -0.470452 -0.701110 0.045 Uiso 1 1 calc R U . . .
C40 C -0.740(3) -0.5439(9) -0.6222(15) 0.047(4) Uani 1 1 d . . . . .
H40 H -0.718855 -0.574019 -0.664411 0.056 Uiso 1 1 calc R U . . .
C41 C -0.794(3) -0.5606(9) -0.5408(15) 0.044(4) Uani 1 1 d . . . . .
H41 H -0.804156 -0.601760 -0.526724 0.053 Uiso 1 1 calc R U . . .
C42 C -0.833(2) -0.5167(10) -0.4781(14) 0.040(3) Uani 1 1 d . . . . .
C43 C -0.898(2) -0.5241(10) -0.3938(15) 0.044(4) Uani 1 1 d . . . . .
H43 H -0.921012 -0.563257 -0.372984 0.053 Uiso 1 1 calc R U . . .
C44 C -0.929(2) -0.4754(9) -0.3408(14) 0.040(4) Uani 1 1 d . . . . .
C45 C -0.901(2) -0.4173(9) -0.3653(13) 0.038(4) Uani 1 1 d . . . . .
H45 H -0.921340 -0.385150 -0.326429 0.045 Uiso 1 1 calc R U . . .
C46 C -0.841(2) -0.4070(9) -0.4504(12) 0.030(3) Uani 1 1 d . . . . .
C47 C -0.808(2) -0.4588(9) -0.5013(12) 0.031(3) Uani 1 1 d . . . . .
C48 C -0.795(2) -0.3560(9) -0.5034(12) 0.032(3) Uani 1 1 d . . . . .
C49 C -0.792(3) -0.2937(9) -0.4918(13) 0.038(4) Uani 1 1 d . . . . .
H49 H -0.783553 -0.271265 -0.544437 0.045 Uiso 1 1 calc R U . . .
C50 C -0.799(3) -0.2588(9) -0.4141(12) 0.040(4) Uani 1 1 d . . . . .
C51 C -0.817(2) -0.2608(9) -0.3178(12) 0.035(3) Uani 1 1 d . . . . .
C52 C -0.776(2) -0.1979(9) -0.3146(12) 0.036(3) Uani 1 1 d . . . . .
C53 C -0.771(2) -0.1961(9) -0.4086(12) 0.038(3) Uani 1 1 d . . . . .
C54 C -0.740(3) -0.1517(10) -0.4662(14) 0.050(4) Uani 1 1 d . . . . .
C55 C -0.707(4) -0.0915(11) -0.4408(17) 0.069(7) Uani 1 1 d . . . . .
C56 C -0.745(3) -0.1605(11) -0.5604(16) 0.060(6) Uani 1 1 d . . . . .
C57 C -0.768(2) -0.1512(9) -0.2533(12) 0.040(4) Uani 1 1 d . . . . .
H57 H -0.771731 -0.111621 -0.275914 0.048 Uiso 1 1 calc R U . . .
C58 C -0.756(3) -0.1577(8) -0.1609(13) 0.038(3) Uani 1 1 d . . . . .
C59 C -0.696(2) -0.2068(8) -0.1016(11) 0.035(3) Uani 1 1 d . . . . .
C60 C -0.623(2) -0.2602(9) -0.1085(14) 0.041(4) Uani 1 1 d . . . . .
H60 H -0.603499 -0.275907 -0.165093 0.050 Uiso 1 1 calc R U . . .
C61 C -0.575(2) -0.2938(10) -0.0330(14) 0.045(4) Uani 1 1 d . . . . .
H61 H -0.524825 -0.332306 -0.041051 0.053 Uiso 1 1 calc R U . . .
C62 C -0.595(2) -0.2748(10) 0.0536(14) 0.044(4) Uani 1 1 d . . . . .
H62 H -0.562103 -0.299084 0.103138 0.052 Uiso 1 1 calc R U . . .
C63 C -0.670(2) -0.2151(10) 0.0625(12) 0.042(4) Uani 1 1 d . . . . .
C64 C -0.705(2) -0.1847(11) 0.1420(13) 0.048(4) Uani 1 1 d . . . . .
H64 H -0.679932 -0.203590 0.197360 0.058 Uiso 1 1 calc R U . . .
C65 C -0.774(3) -0.1290(12) 0.1379(15) 0.057(5) Uani 1 1 d . . . . .
H65 H -0.797630 -0.109997 0.191814 0.069 Uiso 1 1 calc R U . . .
C66 C -0.812(3) -0.0975(13) 0.0602(15) 0.055(5) Uani 1 1 d . . . . .
H66 H -0.858269 -0.057990 0.060390 0.067 Uiso 1 1 calc R U . . .
C67 C -0.779(2) -0.1262(9) -0.0170(13) 0.039(3) Uani 1 1 d . . . . .
C68 C -0.718(2) -0.1843(9) -0.0172(11) 0.037(3) Uani 1 1 d . . . . .
C69 C -0.866(3) -0.0527(9) -0.1353(15) 0.050(5) Uani 1 1 d . . . . .
H69 H -0.988847 -0.043146 -0.143731 0.060 Uiso 1 1 calc R U . . .
C70 C -0.717(4) -0.0082(10) -0.1508(19) 0.072(7) Uani 1 1 d . . . . .
H70A H -0.650845 0.000709 -0.094657 0.108 Uiso 1 1 calc R U . . .
H70B H -0.768771 0.028747 -0.175764 0.108 Uiso 1 1 calc R U . . .
H70C H -0.635549 -0.025431 -0.191846 0.108 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C16 1.20(2) . ?
N1 C2 1.47(3) . ?
N1 C3 1.39(2) . ?
N1 C13 1.39(2) . ?
N2 C21 1.20(3) . ?
N3 C20 1.10(3) . ?
N4 C23 1.38(2) . ?
N4 C32 1.41(3) . ?
N4 C34 1.48(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.43(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.37(3) . ?
C3 C12 1.43(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.48(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.37(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.45(3) . ?
C7 C8 1.42(3) . ?
C7 C12 1.34(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(3) . ?
C11 C12 1.42(2) . ?
C11 C13 1.46(3) . ?
C13 C14 1.43(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.37(3) . ?
C15 C16 1.54(3) . ?
C15 C18 1.43(2) . ?
C16 C17 1.46(3) . ?
C17 C18 1.43(3) . ?
C17 C22 1.44(3) . ?
C18 C19 1.42(3) . ?
C19 C20 1.45(3) . ?
C19 C21 1.36(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.37(3) . ?
C23 C24 1.44(3) . ?
C24 C25 1.39(3) . ?
C24 C33 1.38(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.48(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.35(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(3) . ?
C28 C29 1.44(3) . ?
C28 C33 1.41(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.44(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.40(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 C33 1.40(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.51(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O2 C51 1.21(2) . ?
N5 C37 1.44(2) . ?
N5 C38 1.37(2) . ?
N5 C48 1.41(2) . ?
N6 C56 1.13(3) . ?
N7 C55 1.18(3) . ?
N8 C58 1.42(2) . ?
N8 C67 1.43(3) . ?
N8 C69 1.39(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.51(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.34(3) . ?
C38 C47 1.43(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.45(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.38(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.41(3) . ?
C42 C43 1.41(3) . ?
C42 C47 1.36(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.38(3) . ?
C44 C45 1.37(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.42(3) . ?
C46 C47 1.43(3) . ?
C46 C48 1.45(3) . ?
C48 C49 1.41(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.42(3) . ?
C50 C51 1.48(3) . ?
C50 C53 1.42(3) . ?
C51 C52 1.44(3) . ?
C52 C53 1.43(2) . ?
C52 C57 1.40(3) . ?
C53 C54 1.35(3) . ?
C54 C55 1.42(3) . ?
C54 C56 1.44(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.41(2) . ?
C58 C59 1.47(3) . ?
C59 C60 1.32(3) . ?
C59 C68 1.40(2) . ?
C60 H60 0.9500 . ?
C60 C61 1.40(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.40(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.46(3) . ?
C63 C64 1.42(3) . ?
C63 C68 1.42(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.35(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.37(3) . ?
C67 C68 1.38(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.53(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
C3 N1 C2 122.0(17) . . ?
C13 N1 C2 126.2(17) . . ?
C13 N1 C3 111.5(16) . . ?
C23 N4 C32 111.6(16) . . ?
C23 N4 C34 126.8(17) . . ?
C32 N4 C34 121.4(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.4 . . ?
C1 C2 N1 116(2) . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 C12 106.9(15) . . ?
C4 C3 N1 130.8(19) . . ?
C4 C3 C12 122.3(18) . . ?
C3 C4 H4 123.3 . . ?
C3 C4 C5 113(2) . . ?
C5 C4 H4 123.3 . . ?
C4 C5 H5 117.8 . . ?
C6 C5 C4 124(2) . . ?
C6 C5 H5 117.8 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(19) . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 127.0(18) . . ?
C12 C7 C6 117.1(18) . . ?
C12 C7 C8 115.9(17) . . ?
C7 C8 H8 121.4 . . ?
C9 C8 C7 117.2(17) . . ?
C9 C8 H8 121.4 . . ?
C8 C9 H9 116.6 . . ?
C8 C9 C10 126.7(19) . . ?
C10 C9 H9 116.6 . . ?
C9 C10 H10 122.2 . . ?
C9 C10 C11 115.5(17) . . ?
C11 C10 H10 122.2 . . ?
C10 C11 C12 116.3(17) . . ?
C10 C11 C13 136.2(17) . . ?
C12 C11 C13 107.4(16) . . ?
C7 C12 C3 123.9(17) . . ?
C7 C12 C11 128.1(18) . . ?
C11 C12 C3 107.9(16) . . ?
N1 C13 C11 106.1(16) . . ?
N1 C13 C14 121.7(18) . . ?
C14 C13 C11 131.9(18) . . ?
C13 C14 H14 114.5 . . ?
C15 C14 C13 131(2) . . ?
C15 C14 H14 114.5 . . ?
C14 C15 C16 137.1(18) . . ?
C14 C15 C18 133(2) . . ?
C18 C15 C16 89.7(15) . . ?
O1 C16 C15 135.2(19) . . ?
O1 C16 C17 138(2) . . ?
C17 C16 C15 85.9(15) . . ?
C18 C17 C16 93.2(16) . . ?
C18 C17 C22 123.4(18) . . ?
C22 C17 C16 142.1(19) . . ?
C17 C18 C15 91.1(16) . . ?
C19 C18 C15 129.9(19) . . ?
C19 C18 C17 139.0(18) . . ?
C18 C19 C20 119.4(18) . . ?
C21 C19 C18 121.6(19) . . ?
C21 C19 C20 118.7(18) . . ?
N3 C20 C19 178(2) . . ?
N2 C21 C19 175(3) . . ?
C17 C22 H22 114.1 . . ?
C23 C22 C17 131.9(19) . . ?
C23 C22 H22 114.1 . . ?
N4 C23 C24 104.9(17) . . ?
C22 C23 N4 121.9(18) . . ?
C22 C23 C24 133.0(17) . . ?
C25 C24 C23 136(2) . . ?
C33 C24 C23 108.5(16) . . ?
C33 C24 C25 115.6(19) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118(2) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.7(19) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122(2) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C29 129(2) . . ?
C27 C28 C33 115(2) . . ?
C33 C28 C29 116.1(18) . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 119(2) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122(2) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 121.1 . . ?
C32 C31 C30 117.8(19) . . ?
C32 C31 H31 121.1 . . ?
C31 C32 N4 132.5(18) . . ?
C31 C32 C33 122(2) . . ?
C33 C32 N4 105.6(16) . . ?
C24 C33 C28 127.6(17) . . ?
C24 C33 C32 109.3(18) . . ?
C32 C33 C28 123.1(19) . . ?
N4 C34 H34A 108.7 . . ?
N4 C34 H34B 108.7 . . ?
N4 C34 C35 114.3(15) . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 N5 C37 122.2(16) . . ?
C38 N5 C48 111.2(15) . . ?
C48 N5 C37 126.6(16) . . ?
C58 N8 C67 108.4(16) . . ?
C69 N8 C58 127.7(17) . . ?
C69 N8 C67 123.9(17) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
N5 C37 C36 109.0(15) . . ?
N5 C37 H37A 109.9 . . ?
N5 C37 H37B 109.9 . . ?
C36 C37 H37A 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
N5 C38 C47 107.1(16) . . ?
C39 C38 N5 133.0(18) . . ?
C39 C38 C47 119.8(18) . . ?
C38 C39 H39 121.4 . . ?
C38 C39 C40 117.2(19) . . ?
C40 C39 H39 121.4 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 122(2) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120(2) . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 129(2) . . ?
C47 C42 C41 116.7(19) . . ?
C47 C42 C43 114(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 123.7(19) . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.7(19) . . ?
C46 C45 H45 121.1 . . ?
C45 C46 C47 116.1(18) . . ?
C45 C46 C48 137.4(18) . . ?
C47 C46 C48 106.4(15) . . ?
C42 C47 C38 124.1(18) . . ?
C42 C47 C46 127.1(18) . . ?
C46 C47 C38 108.7(17) . . ?
N5 C48 C46 106.5(16) . . ?
C49 C48 N5 118.0(16) . . ?
C49 C48 C46 135.5(17) . . ?
C48 C49 H49 114.8 . . ?
C48 C49 C50 130.4(19) . . ?
C50 C49 H49 114.8 . . ?
C49 C50 C51 145(2) . . ?
C49 C50 C53 125.4(18) . . ?
C53 C50 C51 89.6(15) . . ?
O2 C51 C50 135.7(18) . . ?
O2 C51 C52 135.8(18) . . ?
C52 C51 C50 88.4(15) . . ?
C53 C52 C51 90.7(15) . . ?
C57 C52 C51 138.9(18) . . ?
C57 C52 C53 129.8(18) . . ?
C50 C53 C52 91.0(16) . . ?
C54 C53 C50 135.7(18) . . ?
C54 C53 C52 133.1(19) . . ?
C53 C54 C55 124(2) . . ?
C53 C54 C56 123(2) . . ?
C55 C54 C56 113(2) . . ?
N7 C55 C54 176(3) . . ?
N6 C56 C54 175(3) . . ?
C52 C57 H57 117.1 . . ?
C52 C57 C58 125.8(19) . . ?
C58 C57 H57 117.1 . . ?
N8 C58 C59 107.6(16) . . ?
C57 C58 N8 119.0(17) . . ?
C57 C58 C59 133.4(17) . . ?
C60 C59 C58 137.4(18) . . ?
C60 C59 C68 118.1(18) . . ?
C68 C59 C58 104.3(16) . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.5(19) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 117.7 . . ?
C62 C61 C60 125(2) . . ?
C62 C61 H61 117.7 . . ?
C61 C62 H62 122.2 . . ?
C61 C62 C63 115.6(18) . . ?
C63 C62 H62 122.2 . . ?
C64 C63 C62 127.5(19) . . ?
C68 C63 C62 116.3(18) . . ?
C68 C63 C64 116.2(19) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 C63 120(2) . . ?
C65 C64 H64 120.2 . . ?
C64 C65 H65 117.8 . . ?
C64 C65 C66 124(2) . . ?
C66 C65 H65 117.8 . . ?
C65 C66 H66 121.6 . . ?
C67 C66 C65 117(2) . . ?
C67 C66 H66 121.6 . . ?
C66 C67 N8 132(2) . . ?
C66 C67 C68 121(2) . . ?
C68 C67 N8 106.1(16) . . ?
C59 C68 C63 124.8(18) . . ?
C67 C68 C59 113.6(17) . . ?
C67 C68 C63 121.4(18) . . ?
N8 C69 H69 123.2 . . ?
N8 C69 C70 113.6(19) . . ?
C70 C69 H69 123.2 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
O1 C16 C17 C18 -171(3) . . . . ?
O1 C16 C17 C22 -5(5) . . . . ?
N1 C3 C4 C5 179.7(19) . . . . ?
N1 C3 C12 C7 -177.9(17) . . . . ?
N1 C3 C12 C11 -1.7(19) . . . . ?
N1 C13 C14 C15 161(2) . . . . ?
N4 C23 C24 C25 180(2) . . . . ?
N4 C23 C24 C33 -0.7(18) . . . . ?
N4 C32 C33 C24 0.8(19) . . . . ?
N4 C32 C33 C28 -179.7(15) . . . . ?
C2 N1 C3 C4 -6(3) . . . . ?
C2 N1 C3 C12 175.8(17) . . . . ?
C2 N1 C13 C11 -174.3(18) . . . . ?
C2 N1 C13 C14 0(3) . . . . ?
C3 N1 C2 C1 -88(3) . . . . ?
C3 N1 C13 C11 0(2) . . . . ?
C3 N1 C13 C14 174.8(17) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C3 C12 C7 4(3) . . . . ?
C4 C3 C12 C11 179.9(18) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C5 C6 C7 C8 -176.2(19) . . . . ?
C5 C6 C7 C12 3(3) . . . . ?
C6 C7 C8 C9 179.7(18) . . . . ?
C6 C7 C12 C3 -4(3) . . . . ?
C6 C7 C12 C11 -179.3(18) . . . . ?
C7 C8 C9 C10 2(3) . . . . ?
C8 C7 C12 C3 175.6(16) . . . . ?
C8 C7 C12 C11 0(3) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C9 C10 C11 C13 -177(2) . . . . ?
C10 C11 C12 C3 -178.8(15) . . . . ?
C10 C11 C12 C7 -3(3) . . . . ?
C10 C11 C13 N1 179.5(19) . . . . ?
C10 C11 C13 C14 6(4) . . . . ?
C11 C13 C14 C15 -26(4) . . . . ?
C12 C3 C4 C5 -2(3) . . . . ?
C12 C7 C8 C9 0(2) . . . . ?
C12 C11 C13 N1 -2(2) . . . . ?
C12 C11 C13 C14 -175.1(19) . . . . ?
C13 N1 C2 C1 86(3) . . . . ?
C13 N1 C3 C4 179(2) . . . . ?
C13 N1 C3 C12 1(2) . . . . ?
C13 C11 C12 C3 2(2) . . . . ?
C13 C11 C12 C7 178.0(18) . . . . ?
C13 C14 C15 C16 -12(4) . . . . ?
C13 C14 C15 C18 180(2) . . . . ?
C14 C15 C16 O1 -1(4) . . . . ?
C14 C15 C16 C17 -174(2) . . . . ?
C14 C15 C18 C17 174(2) . . . . ?
C14 C15 C18 C19 -5(4) . . . . ?
C15 C16 C17 C18 1.8(15) . . . . ?
C15 C16 C17 C22 168(3) . . . . ?
C15 C18 C19 C20 176(2) . . . . ?
C15 C18 C19 C21 2(3) . . . . ?
C16 C15 C18 C17 1.8(15) . . . . ?
C16 C15 C18 C19 -178(2) . . . . ?
C16 C17 C18 C15 -1.9(16) . . . . ?
C16 C17 C18 C19 178(3) . . . . ?
C16 C17 C22 C23 19(4) . . . . ?
C17 C18 C19 C20 -3(4) . . . . ?
C17 C18 C19 C21 -178(2) . . . . ?
C17 C22 C23 N4 -170.8(19) . . . . ?
C17 C22 C23 C24 15(4) . . . . ?
C18 C15 C16 O1 171(2) . . . . ?
C18 C15 C16 C17 -1.8(15) . . . . ?
C18 C17 C22 C23 -178(2) . . . . ?
C22 C17 C18 C15 -171.5(19) . . . . ?
C22 C17 C18 C19 8(4) . . . . ?
C22 C23 C24 C25 -5(4) . . . . ?
C22 C23 C24 C33 175(2) . . . . ?
C23 N4 C32 C31 179.5(18) . . . . ?
C23 N4 C32 C33 -1.3(19) . . . . ?
C23 N4 C34 C35 -97(2) . . . . ?
C23 C24 C25 C26 178.6(19) . . . . ?
C23 C24 C33 C28 -179.5(17) . . . . ?
C23 C24 C33 C32 0(2) . . . . ?
C24 C25 C26 C27 0(3) . . . . ?
C25 C24 C33 C28 0(3) . . . . ?
C25 C24 C33 C32 179.6(15) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 -178.0(18) . . . . ?
C26 C27 C28 C33 -2(3) . . . . ?
C27 C28 C29 C30 178.2(18) . . . . ?
C27 C28 C33 C24 1(3) . . . . ?
C27 C28 C33 C32 -178.3(18) . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
C29 C28 C33 C24 177.9(18) . . . . ?
C29 C28 C33 C32 -1(2) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 N4 -179.2(17) . . . . ?
C30 C31 C32 C33 2(3) . . . . ?
C31 C32 C33 C24 -179.9(16) . . . . ?
C31 C32 C33 C28 0(3) . . . . ?
C32 N4 C23 C22 -174.6(17) . . . . ?
C32 N4 C23 C24 1.3(18) . . . . ?
C32 N4 C34 C35 78(2) . . . . ?
C33 C24 C25 C26 -1(2) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C34 N4 C23 C22 1(3) . . . . ?
C34 N4 C23 C24 176.9(15) . . . . ?
C34 N4 C32 C31 4(3) . . . . ?
C34 N4 C32 C33 -177.2(14) . . . . ?
O2 C51 C52 C53 -175(2) . . . . ?
O2 C51 C52 C57 -4(4) . . . . ?
N5 C38 C39 C40 -179.8(19) . . . . ?
N5 C38 C47 C42 179.2(16) . . . . ?
N5 C38 C47 C46 2.0(19) . . . . ?
N5 C48 C49 C50 -165.1(19) . . . . ?
N8 C58 C59 C60 -173(2) . . . . ?
N8 C58 C59 C68 2(2) . . . . ?
N8 C67 C68 C59 1(2) . . . . ?
N8 C67 C68 C63 176.6(15) . . . . ?
C37 N5 C38 C39 -2(3) . . . . ?
C37 N5 C38 C47 177.0(16) . . . . ?
C37 N5 C48 C46 -178.4(17) . . . . ?
C37 N5 C48 C49 2(3) . . . . ?
C38 N5 C37 C36 92(2) . . . . ?
C38 N5 C48 C46 -1(2) . . . . ?
C38 N5 C48 C49 179.1(17) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C38 C47 C42 -2(3) . . . . ?
C39 C38 C47 C46 -179.0(15) . . . . ?
C39 C40 C41 C42 2(3) . . . . ?
C40 C41 C42 C43 176(2) . . . . ?
C40 C41 C42 C47 -3(3) . . . . ?
C41 C42 C43 C44 180(2) . . . . ?
C41 C42 C47 C38 2(2) . . . . ?
C41 C42 C47 C46 178.9(18) . . . . ?
C42 C43 C44 C45 1(3) . . . . ?
C43 C42 C47 C38 -176.8(17) . . . . ?
C43 C42 C47 C46 0(2) . . . . ?
C43 C44 C45 C46 1(3) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C44 C45 C46 C48 179.8(19) . . . . ?
C45 C46 C47 C38 179.0(15) . . . . ?
C45 C46 C47 C42 2(2) . . . . ?
C45 C46 C48 N5 180.0(19) . . . . ?
C45 C46 C48 C49 0(4) . . . . ?
C46 C48 C49 C50 15(4) . . . . ?
C47 C38 C39 C40 1(3) . . . . ?
C47 C42 C43 C44 -1(3) . . . . ?
C47 C46 C48 N5 2.0(18) . . . . ?
C47 C46 C48 C49 -178(2) . . . . ?
C48 N5 C37 C36 -91(2) . . . . ?
C48 N5 C38 C39 -179.6(19) . . . . ?
C48 N5 C38 C47 -1(2) . . . . ?
C48 C46 C47 C38 -2.5(18) . . . . ?
C48 C46 C47 C42 -179.6(17) . . . . ?
C48 C49 C50 C51 -3(5) . . . . ?
C48 C49 C50 C53 171(2) . . . . ?
C49 C50 C51 O2 -10(5) . . . . ?
C49 C50 C51 C52 171(3) . . . . ?
C49 C50 C53 C52 -173(2) . . . . ?
C49 C50 C53 C54 3(4) . . . . ?
C50 C51 C52 C53 3.5(15) . . . . ?
C50 C51 C52 C57 175(2) . . . . ?
C50 C53 C54 C55 -176(2) . . . . ?
C50 C53 C54 C56 7(4) . . . . ?
C51 C50 C53 C52 3.5(15) . . . . ?
C51 C50 C53 C54 179(2) . . . . ?
C51 C52 C53 C50 -3.6(15) . . . . ?
C51 C52 C53 C54 -180(2) . . . . ?
C51 C52 C57 C58 19(4) . . . . ?
C52 C53 C54 C55 -2(4) . . . . ?
C52 C53 C54 C56 -179(2) . . . . ?
C52 C57 C58 N8 -160.5(18) . . . . ?
C52 C57 C58 C59 21(3) . . . . ?
C53 C50 C51 O2 175(2) . . . . ?
C53 C50 C51 C52 -3.5(15) . . . . ?
C53 C52 C57 C58 -172.9(18) . . . . ?
C57 C52 C53 C50 -176.1(19) . . . . ?
C57 C52 C53 C54 8(4) . . . . ?
C57 C58 C59 C60 6(4) . . . . ?
C57 C58 C59 C68 -180(2) . . . . ?
C58 N8 C67 C66 -177(2) . . . . ?
C58 N8 C67 C68 0(2) . . . . ?
C58 N8 C69 C70 -86(3) . . . . ?
C58 C59 C60 C61 176(2) . . . . ?
C58 C59 C68 C63 -176.9(17) . . . . ?
C58 C59 C68 C67 -2(2) . . . . ?
C59 C60 C61 C62 -1(3) . . . . ?
C60 C59 C68 C63 -1(3) . . . . ?
C60 C59 C68 C67 174.0(16) . . . . ?
C60 C61 C62 C63 -1(3) . . . . ?
C61 C62 C63 C64 179.9(17) . . . . ?
C61 C62 C63 C68 2(2) . . . . ?
C62 C63 C64 C65 179.4(18) . . . . ?
C62 C63 C68 C59 -1(3) . . . . ?
C62 C63 C68 C67 -175.7(16) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C63 C68 C59 -179.2(17) . . . . ?
C64 C63 C68 C67 6(2) . . . . ?
C64 C65 C66 C67 1(3) . . . . ?
C65 C66 C67 N8 179(2) . . . . ?
C65 C66 C67 C68 2(3) . . . . ?
C66 C67 C68 C59 178.5(19) . . . . ?
C66 C67 C68 C63 -6(3) . . . . ?
C67 N8 C58 C57 -179.9(17) . . . . ?
C67 N8 C58 C59 -1(2) . . . . ?
C67 N8 C69 C70 94(2) . . . . ?
C68 C59 C60 C61 2(3) . . . . ?
C68 C63 C64 C65 -2(3) . . . . ?
C69 N8 C58 C57 0(3) . . . . ?
C69 N8 C58 C59 179.4(18) . . . . ?
C69 N8 C67 C66 3(3) . . . . ?
C69 N8 C67 C68 179.6(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.551(5)
2 0.449(5)

_vrf_PLAT340_240512lu_lgpz064352_0m_5 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02986 Ang.
RESPONSE:  Twinning has an adverse effect of the data, the overall
moderate quality of data lead to this B level alert.
;
####################################################################### 
# 
# 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_240511lu
_database_code_depnum_ccdc_archive 'CCDC 2472690'
loop_
_audit_author_name
_audit_author_address
'guosheng zhang'
;Nanchang University
China
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2024-05-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H40 N4 O, C H2 Cl2'
_chemical_formula_sum            'C60 H42 Cl2 N4 O'
_chemical_formula_weight         905.87
_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 0.0181 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'

_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                   9.8352(6)
_cell_length_b                   32.229(2)
_cell_length_c                   14.8500(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.319(5)
_cell_angle_gamma                90
_cell_volume                     4539.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    190.00(10)
_cell_measurement_theta_max      65.751
_cell_measurement_theta_min      2.742
_shelx_estimated_absorpt_T_max   0.825
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1507 before and 0.0945 after correction.
The Ratio of minimum to maximum transmission is 0.5282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_mounting_method   
'Crystals were removed from the crystallisation vial and immediately coated with polybutenes oil (CAS: 9003-29-6) on a glass slide. A suitable single crystal coated with polybutenes oil as less as possible was sealed in capillary tube filled with argon. The capillary tube with single crystal was mounted on copper pin with solid paraffin.'
_exptl_crystal_recrystallization_method 
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1269
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            34459
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.742
_diffrn_ambient_temperature      190.00(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_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                4964
_reflns_number_total             8245
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0047(5)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8245
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0984
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1242P)²+4.5061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C29A \\sim C30A
\\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C60 \\sim Cl1 \\sim Cl2 \\sim C60A \\sim Cl1A \\sim Cl2A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Same fragment restrains
{C28, C29A, C30A, C31A, C32A, C33A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C28, C29, C30, C31, C32, C33}
{C60A, Cl1A, Cl2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C60, Cl1, Cl2}
4. Others
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=1-FVAR(1)
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=FVAR(1)
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(Cl1A)=Sof(Cl2A)=1-FVAR(2)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(Cl1)=Sof(Cl2)=FVAR(2)
 Fixed X: C60A(0.77864)
5.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C46(H46A,H46B), C60(H60A,H60B), C60A(H60C,H60D)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C23(H23), C24(H24),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C49(H49), C50(H50),
 C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A)
5.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C47(H47A,H47B,H47C)
;
_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
C1 C 0.2959(4) 0.18824(17) 0.5106(3) 0.0492(11) Uani 1 1 d . . . . .
C2 C 0.4120(4) 0.15743(14) 0.5306(3) 0.0478(10) Uani 1 1 d . . . . .
C3 C 0.3099(4) 0.12505(16) 0.4977(3) 0.0510(11) Uani 1 1 d . . . . .
C4 C 0.1931(4) 0.15361(15) 0.4773(3) 0.0485(10) Uani 1 1 d . . . . .
C5 C 0.3217(5) 0.08249(17) 0.4908(4) 0.0609(13) Uani 1 1 d . . . . .
C6 C 0.4557(6) 0.06232(18) 0.5112(4) 0.0725(15) Uani 1 1 d . . . . .
C7 C 0.2005(6) 0.05705(18) 0.4586(4) 0.0726(15) Uani 1 1 d . . . . .
C8 C 0.5580(4) 0.15326(15) 0.5652(3) 0.0499(11) Uani 1 1 d . . . . .
H8 H 0.588357 0.125182 0.569137 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6689(4) 0.18124(15) 0.5953(3) 0.0465(10) Uani 1 1 d . . . . .
C10 C 0.6818(4) 0.22623(15) 0.6027(3) 0.0472(10) Uani 1 1 d . . . . .
C11 C 0.5902(4) 0.25940(15) 0.5895(3) 0.0529(11) Uani 1 1 d . . . . .
H11 H 0.491029 0.255286 0.574030 0.063 Uiso 1 1 calc R U . . .
C12 C 0.6481(5) 0.29937(16) 0.5996(4) 0.0608(13) Uani 1 1 d . . . . .
H12 H 0.585110 0.322260 0.591375 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7915(5) 0.30771(16) 0.6210(3) 0.0577(12) Uani 1 1 d . . . . .
H13 H 0.824204 0.335535 0.623831 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8894(4) 0.27407(15) 0.6387(3) 0.0511(11) Uani 1 1 d . . . . .
C15 C 1.0410(4) 0.27543(16) 0.6589(3) 0.0520(11) Uani 1 1 d . . . . .
C16 C 1.1122(4) 0.23790(16) 0.6697(3) 0.0548(12) Uani 1 1 d . . . . .
H16 H 1.212206 0.238712 0.683686 0.066 Uiso 1 1 calc R U . . .
C17 C 1.0478(4) 0.19891(16) 0.6616(3) 0.0545(12) Uani 1 1 d . . . . .
H17 H 1.102021 0.174134 0.671081 0.065 Uiso 1 1 calc R U . . .
C18 C 0.9033(4) 0.19775(15) 0.6395(3) 0.0511(11) Uani 1 1 d . . . . .
C19 C 0.8268(4) 0.23477(15) 0.6287(3) 0.0465(10) Uani 1 1 d . . . . .
C20 C 0.8446(5) 0.12190(16) 0.6359(4) 0.0595(12) Uani 1 1 d . . . . .
H20A H 0.944083 0.118464 0.634587 0.071 Uiso 1 1 calc R U . . .
H20B H 0.785327 0.105178 0.584376 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8272(6) 0.10596(19) 0.7276(4) 0.0744(15) Uani 1 1 d . . . . .
H21A H 0.728651 0.109079 0.729027 0.112 Uiso 1 1 calc R U . . .
H21B H 0.887989 0.121845 0.778972 0.112 Uiso 1 1 calc R U . . .
H21C H 0.853589 0.076577 0.734495 0.112 Uiso 1 1 calc R U . . .
C22 C 1.1191(4) 0.31483(16) 0.6668(3) 0.0518(11) Uani 1 1 d . . . . .
C23 C 1.2224(4) 0.32031(18) 0.6182(3) 0.0598(13) Uani 1 1 d . . . . .
H23 H 1.240548 0.298398 0.580211 0.072 Uiso 1 1 calc R U . . .
C24 C 1.2980(5) 0.35656(17) 0.6243(3) 0.0595(13) Uani 1 1 d . . . . .
H24 H 1.367986 0.358998 0.591059 0.071 Uiso 1 1 calc R U . . .
C25 C 1.2740(5) 0.38984(17) 0.6782(3) 0.0596(13) Uani 1 1 d . . . . .
C26 C 1.1730(5) 0.38438(18) 0.7268(4) 0.0649(13) Uani 1 1 d . . . . .
H26 H 1.155405 0.406182 0.765248 0.078 Uiso 1 1 calc R U . . .
C27 C 1.0965(4) 0.34745(17) 0.7204(3) 0.0590(13) Uani 1 1 d . . . . .
H27 H 1.027024 0.344886 0.754049 0.071 Uiso 1 1 calc R U . . .
C28 C 1.3533(5) 0.42928(18) 0.6834(4) 0.0673(13) Uani 1 1 d D U . . .
C29 C 1.427(2) 0.4363(6) 0.6172(12) 0.077(3) Uani 0.49(3) 1 d D U P A 1
H29 H 1.425343 0.416129 0.570309 0.092 Uiso 0.49(3) 1 calc R U P A 1
C30 C 1.503(3) 0.4730(6) 0.6190(14) 0.085(3) Uani 0.49(3) 1 d D U P A 1
H30 H 1.553256 0.477308 0.573282 0.102 Uiso 0.49(3) 1 calc R U P A 1
C31 C 1.507(3) 0.5020(6) 0.6829(16) 0.090(3) Uani 0.49(3) 1 d D U P A 1
H31 H 1.563700 0.526002 0.684711 0.108 Uiso 0.49(3) 1 calc R U P A 1
C32 C 1.4278(19) 0.4975(5) 0.7473(16) 0.089(3) Uani 0.49(3) 1 d D U P A 1
H32 H 1.427545 0.518863 0.791321 0.107 Uiso 0.49(3) 1 calc R U P A 1
C33 C 1.3486(19) 0.4613(5) 0.7473(13) 0.081(3) Uani 0.49(3) 1 d D U P A 1
H33 H 1.292190 0.458451 0.789947 0.097 Uiso 0.49(3) 1 calc R U P A 1
C34 C 0.0497(4) 0.14520(16) 0.4431(3) 0.0513(11) Uani 1 1 d . . . . .
H34 H 0.029590 0.116361 0.436143 0.062 Uiso 1 1 calc R U . . .
C35 C -0.0709(4) 0.16992(15) 0.4169(3) 0.0491(11) Uani 1 1 d . . . . .
C36 C -0.0949(4) 0.21504(15) 0.4079(3) 0.0485(10) Uani 1 1 d . . . . .
C37 C -0.0091(5) 0.24977(16) 0.4188(3) 0.0579(12) Uani 1 1 d . . . . .
H37 H 0.090656 0.247569 0.433856 0.070 Uiso 1 1 calc R U . . .
C38 C -0.0785(5) 0.28899(16) 0.4061(3) 0.0573(12) Uani 1 1 d . . . . .
H38 H -0.021944 0.313302 0.414560 0.069 Uiso 1 1 calc R U . . .
C39 C -0.2214(5) 0.29367(16) 0.3827(3) 0.0551(11) Uani 1 1 d . . . . .
H39 H -0.260637 0.320790 0.375923 0.066 Uiso 1 1 calc R U . . .
C40 C -0.3119(4) 0.25895(16) 0.3682(3) 0.0500(11) Uani 1 1 d . . . . .
C41 C -0.4627(4) 0.25725(16) 0.3454(3) 0.0531(11) Uani 1 1 d . . . . .
C42 C -0.5276(4) 0.21859(17) 0.3351(3) 0.0556(12) Uani 1 1 d . . . . .
H42 H -0.627683 0.217771 0.319624 0.067 Uiso 1 1 calc R U . . .
C43 C -0.4542(4) 0.18030(16) 0.3463(3) 0.0537(11) Uani 1 1 d . . . . .
H43 H -0.502951 0.154560 0.337567 0.064 Uiso 1 1 calc R U . . .
C44 C -0.3093(4) 0.18196(15) 0.3704(3) 0.0502(11) Uani 1 1 d . . . . .
C45 C -0.2409(4) 0.22070(15) 0.3809(3) 0.0493(11) Uani 1 1 d . . . . .
C46 C -0.2344(5) 0.10731(16) 0.3807(4) 0.0612(13) Uani 1 1 d . . . . .
H46A H -0.328176 0.101999 0.391215 0.073 Uiso 1 1 calc R U . . .
H46B H -0.163630 0.091733 0.428552 0.073 Uiso 1 1 calc R U . . .
C47 C -0.2335(7) 0.09161(19) 0.2846(4) 0.0825(17) Uani 1 1 d . . . . .
H47A H -0.303515 0.106906 0.236952 0.124 Uiso 1 1 calc R U . . .
H47B H -0.256561 0.061972 0.279868 0.124 Uiso 1 1 calc R U . . .
H47C H -0.139707 0.095804 0.274799 0.124 Uiso 1 1 calc R U . . .
C48 C -0.5471(4) 0.29616(16) 0.3324(3) 0.0516(11) Uani 1 1 d . . . . .
C49 C -0.5261(4) 0.32680(16) 0.2723(3) 0.0561(12) Uani 1 1 d . . . . .
H49 H -0.457637 0.322636 0.238455 0.067 Uiso 1 1 calc R U . . .
C50 C -0.6019(4) 0.36314(17) 0.2603(3) 0.0576(12) Uani 1 1 d . . . . .
H50 H -0.586162 0.383274 0.217367 0.069 Uiso 1 1 calc R U . . .
C51 C -0.7020(4) 0.37108(16) 0.3101(3) 0.0518(11) Uani 1 1 d . . . . .
C52 C -0.7230(4) 0.33982(16) 0.3702(3) 0.0555(12) Uani 1 1 d . . . . .
H52 H -0.790727 0.343971 0.404590 0.067 Uiso 1 1 calc R U . . .
C53 C -0.6488(4) 0.30333(17) 0.3811(3) 0.0541(12) Uani 1 1 d . . . . .
H53 H -0.666618 0.282680 0.422230 0.065 Uiso 1 1 calc R U . . .
C54 C -0.7816(4) 0.41065(16) 0.2974(4) 0.0589(12) Uani 1 1 d . . . . .
C55 C -0.8186(5) 0.43082(17) 0.2109(4) 0.0640(13) Uani 1 1 d . . . . .
H55 H -0.792385 0.418693 0.159578 0.077 Uiso 1 1 calc R U . . .
C56 C -0.8912(6) 0.4674(2) 0.1980(5) 0.0782(17) Uani 1 1 d . . . . .
H56 H -0.916332 0.480139 0.138140 0.094 Uiso 1 1 calc R U . . .
C57 C -0.9285(6) 0.4861(2) 0.2731(5) 0.0842(18) Uani 1 1 d . . . . .
H57 H -0.978010 0.511734 0.264966 0.101 Uiso 1 1 calc R U . . .
C58 C -0.8921(6) 0.4666(2) 0.3603(5) 0.0818(17) Uani 1 1 d . . . . .
H58 H -0.916706 0.478792 0.412045 0.098 Uiso 1 1 calc R U . . .
C59 C -0.8197(5) 0.42924(18) 0.3707(4) 0.0692(14) Uani 1 1 d . . . . .
H59 H -0.795589 0.416070 0.430000 0.083 Uiso 1 1 calc R U . . .
N1 N 0.5666(6) 0.04780(17) 0.5280(5) 0.0968(18) Uani 1 1 d . . . . .
N2 N 0.0985(5) 0.03859(17) 0.4319(5) 0.0960(18) Uani 1 1 d . . . . .
N3 N 0.8051(4) 0.16576(12) 0.6208(3) 0.0520(9) Uani 1 1 d . . . . .
N4 N -0.2031(4) 0.15185(12) 0.3918(2) 0.0521(9) Uani 1 1 d . . . . .
O1 O 0.2877(3) 0.22562(11) 0.5204(2) 0.0599(9) Uani 1 1 d . . . . .
C29A C 1.414(2) 0.4446(5) 0.6157(11) 0.078(3) Uani 0.51(3) 1 d D U P A 2
H29A H 1.404237 0.429410 0.559489 0.093 Uiso 0.51(3) 1 calc R U P A 2
C30A C 1.489(2) 0.4819(6) 0.6286(14) 0.087(3) Uani 0.51(3) 1 d D U P A 2
H30A H 1.531966 0.490883 0.581619 0.104 Uiso 0.51(3) 1 calc R U P A 2
C31A C 1.503(3) 0.5051(6) 0.7041(15) 0.089(3) Uani 0.51(3) 1 d D U P A 2
H31A H 1.540935 0.532340 0.707171 0.107 Uiso 0.51(3) 1 calc R U P A 2
C32A C 1.4605(19) 0.4887(5) 0.7785(14) 0.089(3) Uani 0.51(3) 1 d D U P A 2
H32A H 1.482859 0.502916 0.836530 0.107 Uiso 0.51(3) 1 calc R U P A 2
C33A C 1.3851(18) 0.4514(5) 0.7693(9) 0.078(3) Uani 0.51(3) 1 d D U P A 2
H33A H 1.355120 0.440789 0.820600 0.094 Uiso 0.51(3) 1 calc R U P A 2
C60 C 0.7772(10) 0.4397(3) 0.4645(9) 0.127(4) Uani 0.798(13) 1 d D U P B 1
H60A H 0.746420 0.465674 0.488908 0.152 Uiso 0.798(13) 1 calc R U P B 1
H60B H 0.795536 0.446203 0.403622 0.152 Uiso 0.798(13) 1 calc R U P B 1
Cl1 Cl 0.6415(4) 0.40386(18) 0.4468(5) 0.1165(16) Uani 0.798(13) 1 d D U P B 1
Cl2 Cl 0.9334(4) 0.42319(17) 0.5414(3) 0.1146(14) Uani 0.798(13) 1 d D U P B 1
C60A C 0.778640 0.4351(11) 0.514(4) 0.130(5) Uani 0.202(13) 1 d D U P B 2
H60C H 0.790233 0.443886 0.579727 0.156 Uiso 0.202(13) 1 calc R U P B 2
H60D H 0.769790 0.460365 0.475376 0.156 Uiso 0.202(13) 1 calc R U P B 2
Cl1A Cl 0.6257(19) 0.4062(10) 0.478(2) 0.151(7) Uani 0.202(13) 1 d D U P B 2
Cl2A Cl 0.9286(16) 0.4077(7) 0.5070(17) 0.133(5) Uani 0.202(13) 1 d D U P B 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
C1 C2 1.483(6) . ?
C1 C4 1.499(6) . ?
C1 O1 1.218(6) . ?
C2 C3 1.441(6) . ?
C2 C8 1.398(6) . ?
C3 C4 1.441(6) . ?
C3 C5 1.383(7) . ?
C4 C34 1.394(6) . ?
C5 C6 1.428(8) . ?
C5 C7 1.422(7) . ?
C6 N1 1.152(7) . ?
C7 N2 1.143(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(6) . ?
C9 C10 1.457(7) . ?
C9 N3 1.385(5) . ?
C10 C11 1.378(6) . ?
C10 C19 1.403(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.428(7) . ?
C14 C15 1.442(6) . ?
C14 C19 1.399(7) . ?
C15 C16 1.386(7) . ?
C15 C22 1.473(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 C19 1.397(6) . ?
C18 N3 1.390(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.507(7) . ?
C20 N3 1.467(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.404(7) . ?
C22 C27 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(7) . ?
C25 C26 1.384(7) . ?
C25 C28 1.482(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.398(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(10) . ?
C28 C33 1.412(10) . ?
C28 C29A 1.389(10) . ?
C28 C33A 1.421(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.326(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.396(6) . ?
C35 C36 1.473(7) . ?
C35 N4 1.382(5) . ?
C36 C37 1.385(7) . ?
C36 C45 1.397(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.425(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.364(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.411(7) . ?
C40 C41 1.433(6) . ?
C40 C45 1.405(7) . ?
C41 C42 1.390(7) . ?
C41 C48 1.487(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.417(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(6) . ?
C44 C45 1.407(6) . ?
C44 N4 1.399(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.517(8) . ?
C46 N4 1.468(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.383(7) . ?
C48 C53 1.401(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(6) . ?
C51 C52 1.397(7) . ?
C51 C54 1.482(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.370(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(7) . ?
C54 C59 1.378(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.400(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.399(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(8) . ?
C59 H59 0.9500 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.398(11) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.326(13) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.385(14) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.401(12) . ?
C33A H33A 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 Cl1 1.732(10) . ?
C60 Cl2 1.738(8) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A Cl1A 1.729(13) . ?
C60A Cl2A 1.747(12) . ?

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
C2 C1 C4 89.1(4) . . ?
O1 C1 C2 135.2(4) . . ?
O1 C1 C4 135.7(4) . . ?
C3 C2 C1 89.2(3) . . ?
C8 C2 C1 143.1(4) . . ?
C8 C2 C3 127.7(4) . . ?
C4 C3 C2 93.1(4) . . ?
C5 C3 C2 132.8(4) . . ?
C5 C3 C4 134.1(4) . . ?
C3 C4 C1 88.6(3) . . ?
C34 C4 C1 142.6(4) . . ?
C34 C4 C3 128.8(4) . . ?
C3 C5 C6 121.8(4) . . ?
C3 C5 C7 121.2(5) . . ?
C7 C5 C6 117.0(5) . . ?
N1 C6 C5 176.9(6) . . ?
N2 C7 C5 176.1(6) . . ?
C2 C8 H8 112.9 . . ?
C9 C8 C2 134.1(4) . . ?
C9 C8 H8 112.9 . . ?
C8 C9 C10 135.5(4) . . ?
N3 C9 C8 118.2(4) . . ?
N3 C9 C10 106.2(4) . . ?
C11 C10 C9 136.1(4) . . ?
C11 C10 C19 117.8(4) . . ?
C19 C10 C9 106.1(4) . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.8(4) . . ?
C12 C11 H11 121.1 . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.2(4) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 128.7(5) . . ?
C19 C14 C13 114.3(4) . . ?
C19 C14 C15 116.9(4) . . ?
C14 C15 C22 122.1(4) . . ?
C16 C15 C14 117.4(4) . . ?
C16 C15 C22 120.4(4) . . ?
C15 C16 H16 117.6 . . ?
C15 C16 C17 124.8(4) . . ?
C17 C16 H16 117.6 . . ?
C16 C17 H17 121.2 . . ?
C18 C17 C16 117.6(4) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C19 119.8(4) . . ?
C17 C18 N3 133.6(5) . . ?
N3 C18 C19 106.6(3) . . ?
C14 C19 C10 126.4(4) . . ?
C18 C19 C10 110.0(4) . . ?
C18 C19 C14 123.5(4) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
N3 C20 H20A 109.2 . . ?
N3 C20 H20B 109.2 . . ?
N3 C20 C21 112.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C15 120.0(4) . . ?
C27 C22 C15 123.1(4) . . ?
C27 C22 C23 116.9(5) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.7(5) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C28 121.5(5) . . ?
C26 C25 C24 117.0(5) . . ?
C26 C25 C28 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 121.6(4) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C25 118.0(8) . . ?
C29 C28 C33 118.3(8) . . ?
C33 C28 C25 123.6(7) . . ?
C29A C28 C25 126.0(8) . . ?
C29A C28 C33A 115.9(8) . . ?
C33A C28 C25 117.7(7) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(11) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(10) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(11) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.3 . . ?
C32 C33 C28 119.4(10) . . ?
C32 C33 H33 120.3 . . ?
C4 C34 H34 113.0 . . ?
C4 C34 C35 133.9(5) . . ?
C35 C34 H34 113.0 . . ?
C34 C35 C36 133.8(4) . . ?
N4 C35 C34 120.2(4) . . ?
N4 C35 C36 106.0(4) . . ?
C37 C36 C35 135.2(4) . . ?
C37 C36 C45 118.4(4) . . ?
C45 C36 C35 106.4(4) . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.5(4) . . ?
C38 C37 H37 121.8 . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.8(5) . . ?
C39 C38 H38 118.1 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(5) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C41 129.7(5) . . ?
C45 C40 C39 113.8(4) . . ?
C45 C40 C41 116.5(4) . . ?
C40 C41 C48 120.4(4) . . ?
C42 C41 C40 118.5(4) . . ?
C42 C41 C48 121.1(4) . . ?
C41 C42 H42 117.9 . . ?
C41 C42 C43 124.2(4) . . ?
C43 C42 H42 117.9 . . ?
C42 C43 H43 121.4 . . ?
C44 C43 C42 117.2(4) . . ?
C44 C43 H43 121.4 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 N4 133.8(4) . . ?
N4 C44 C45 106.5(4) . . ?
C36 C45 C40 126.2(4) . . ?
C36 C45 C44 109.9(4) . . ?
C40 C45 C44 123.9(4) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
N4 C46 H46A 109.2 . . ?
N4 C46 H46B 109.2 . . ?
N4 C46 C47 112.3(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C41 120.9(4) . . ?
C49 C48 C53 117.7(4) . . ?
C53 C48 C41 121.5(4) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(4) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C54 120.7(4) . . ?
C52 C51 C50 116.6(5) . . ?
C52 C51 C54 122.7(4) . . ?
C51 C52 H52 119.0 . . ?
C53 C52 C51 122.1(4) . . ?
C53 C52 H52 119.0 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.7(4) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C51 121.2(5) . . ?
C59 C54 C51 121.2(5) . . ?
C59 C54 C55 117.7(5) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.0(6) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.1(6) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.5(6) . . ?
C59 C58 H58 120.3 . . ?
C54 C59 C58 121.9(6) . . ?
C54 C59 H59 119.0 . . ?
C58 C59 H59 119.0 . . ?
C9 N3 C18 111.0(4) . . ?
C9 N3 C20 125.9(4) . . ?
C18 N3 C20 122.8(4) . . ?
C35 N4 C44 111.2(4) . . ?
C35 N4 C46 126.6(4) . . ?
C44 N4 C46 122.0(4) . . ?
C28 C29A H29A 119.4 . . ?
C28 C29A C30A 121.3(10) . . ?
C30A C29A H29A 119.4 . . ?
C29A C30A H30A 118.9 . . ?
C31A C30A C29A 122.3(10) . . ?
C31A C30A H30A 118.9 . . ?
C30A C31A H31A 120.9 . . ?
C30A C31A C32A 118.3(11) . . ?
C32A C31A H31A 120.9 . . ?
C31A C32A H32A 119.5 . . ?
C31A C32A C33A 121.0(10) . . ?
C33A C32A H32A 119.5 . . ?
C28 C33A H33A 119.9 . . ?
C32A C33A C28 120.2(9) . . ?
C32A C33A H33A 119.9 . . ?
H60A C60 H60B 107.6 . . ?
Cl1 C60 H60A 108.7 . . ?
Cl1 C60 H60B 108.7 . . ?
Cl1 C60 Cl2 114.0(6) . . ?
Cl2 C60 H60A 108.7 . . ?
Cl2 C60 H60B 108.7 . . ?
H60C C60A H60D 107.8 . . ?
Cl1A C60A H60C 109.0 . . ?
Cl1A C60A H60D 109.0 . . ?
Cl1A C60A Cl2A 112.9(13) . . ?
Cl2A C60A H60C 109.0 . . ?
Cl2A C60A H60D 109.0 . . ?

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
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C5 -179.0(5) . . . . ?
C1 C2 C8 C9 -4.0(10) . . . . ?
C1 C4 C34 C35 6.1(10) . . . . ?
C2 C1 C4 C3 -0.2(3) . . . . ?
C2 C1 C4 C34 177.8(6) . . . . ?
C2 C3 C4 C1 0.2(3) . . . . ?
C2 C3 C4 C34 -178.2(5) . . . . ?
C2 C3 C5 C6 -5.7(9) . . . . ?
C2 C3 C5 C7 177.3(5) . . . . ?
C2 C8 C9 C10 -0.9(9) . . . . ?
C2 C8 C9 N3 -176.3(5) . . . . ?
C3 C2 C8 C9 176.7(5) . . . . ?
C3 C4 C34 C35 -176.5(5) . . . . ?
C4 C1 C2 C3 0.2(3) . . . . ?
C4 C1 C2 C8 -179.2(6) . . . . ?
C4 C3 C5 C6 176.0(5) . . . . ?
C4 C3 C5 C7 -1.0(9) . . . . ?
C4 C34 C35 C36 5.6(9) . . . . ?
C4 C34 C35 N4 -174.9(4) . . . . ?
C5 C3 C4 C1 179.0(5) . . . . ?
C5 C3 C4 C34 0.5(9) . . . . ?
C8 C2 C3 C4 179.4(4) . . . . ?
C8 C2 C3 C5 0.6(8) . . . . ?
C8 C9 C10 C11 5.5(9) . . . . ?
C8 C9 C10 C19 -173.3(5) . . . . ?
C8 C9 N3 C18 173.8(4) . . . . ?
C8 C9 N3 C20 -11.9(6) . . . . ?
C9 C10 C11 C12 -176.5(5) . . . . ?
C9 C10 C19 C14 176.0(4) . . . . ?
C9 C10 C19 C18 -1.3(5) . . . . ?
C10 C9 N3 C18 -2.9(5) . . . . ?
C10 C9 N3 C20 171.5(4) . . . . ?
C10 C11 C12 C13 0.8(8) . . . . ?
C11 C10 C19 C14 -3.1(7) . . . . ?
C11 C10 C19 C18 179.6(4) . . . . ?
C11 C12 C13 C14 -3.2(8) . . . . ?
C12 C13 C14 C15 177.8(5) . . . . ?
C12 C13 C14 C19 2.3(7) . . . . ?
C13 C14 C15 C16 -177.4(5) . . . . ?
C13 C14 C15 C22 1.9(7) . . . . ?
C13 C14 C19 C10 0.8(7) . . . . ?
C13 C14 C19 C18 177.7(4) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C14 C15 C22 C23 -130.9(5) . . . . ?
C14 C15 C22 C27 49.2(6) . . . . ?
C15 C14 C19 C10 -175.2(4) . . . . ?
C15 C14 C19 C18 1.7(6) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C15 C22 C23 C24 -179.7(4) . . . . ?
C15 C22 C27 C26 179.7(4) . . . . ?
C16 C15 C22 C23 48.4(6) . . . . ?
C16 C15 C22 C27 -131.6(5) . . . . ?
C16 C17 C18 C19 -1.8(7) . . . . ?
C16 C17 C18 N3 175.7(5) . . . . ?
C17 C18 C19 C10 177.7(4) . . . . ?
C17 C18 C19 C14 0.3(7) . . . . ?
C17 C18 N3 C9 -175.6(5) . . . . ?
C17 C18 N3 C20 9.8(8) . . . . ?
C19 C10 C11 C12 2.2(6) . . . . ?
C19 C14 C15 C16 -2.1(6) . . . . ?
C19 C14 C15 C22 177.2(4) . . . . ?
C19 C18 N3 C9 2.1(5) . . . . ?
C19 C18 N3 C20 -172.4(4) . . . . ?
C21 C20 N3 C9 -75.8(6) . . . . ?
C21 C20 N3 C18 97.9(5) . . . . ?
C22 C15 C16 C17 -178.6(4) . . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
C23 C22 C27 C26 -0.3(7) . . . . ?
C23 C24 C25 C26 1.3(7) . . . . ?
C23 C24 C25 C28 -178.8(4) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C24 C25 C28 C29 15.3(14) . . . . ?
C24 C25 C28 C33 -170.1(12) . . . . ?
C24 C25 C28 C29A 26.0(15) . . . . ?
C24 C25 C28 C33A -146.1(11) . . . . ?
C25 C26 C27 C22 0.8(7) . . . . ?
C25 C28 C29 C30 179.9(15) . . . . ?
C25 C28 C33 C32 179.7(10) . . . . ?
C25 C28 C29A C30A -178.7(14) . . . . ?
C25 C28 C33A C32A 179.6(10) . . . . ?
C26 C25 C28 C29 -164.8(13) . . . . ?
C26 C25 C28 C33 9.8(13) . . . . ?
C26 C25 C28 C29A -154.1(14) . . . . ?
C26 C25 C28 C33A 33.8(12) . . . . ?
C27 C22 C23 C24 0.3(7) . . . . ?
C28 C25 C26 C27 178.8(4) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C28 C29A C30A C31A -2(3) . . . . ?
C29 C28 C33 C32 -6(2) . . . . ?
C29 C30 C31 C32 -4(4) . . . . ?
C30 C31 C32 C33 3(3) . . . . ?
C31 C32 C33 C28 2(2) . . . . ?
C33 C28 C29 C30 5(3) . . . . ?
C34 C35 C36 C37 2.5(9) . . . . ?
C34 C35 C36 C45 -178.4(5) . . . . ?
C34 C35 N4 C44 178.5(4) . . . . ?
C34 C35 N4 C46 -6.1(7) . . . . ?
C35 C36 C37 C38 -177.7(5) . . . . ?
C35 C36 C45 C40 177.0(4) . . . . ?
C35 C36 C45 C44 -1.4(5) . . . . ?
C36 C35 N4 C44 -1.8(5) . . . . ?
C36 C35 N4 C46 173.6(4) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C37 C36 C45 C40 -3.8(7) . . . . ?
C37 C36 C45 C44 177.9(4) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C39 C40 C41 178.5(5) . . . . ?
C38 C39 C40 C45 0.5(6) . . . . ?
C39 C40 C41 C42 -179.7(4) . . . . ?
C39 C40 C41 C48 0.8(7) . . . . ?
C39 C40 C45 C36 1.7(6) . . . . ?
C39 C40 C45 C44 179.9(4) . . . . ?
C40 C41 C42 C43 0.4(7) . . . . ?
C40 C41 C48 C49 52.1(6) . . . . ?
C40 C41 C48 C53 -127.1(5) . . . . ?
C41 C40 C45 C36 -176.6(4) . . . . ?
C41 C40 C45 C44 1.6(6) . . . . ?
C41 C42 C43 C44 1.1(7) . . . . ?
C41 C48 C49 C50 -179.2(4) . . . . ?
C41 C48 C53 C52 178.2(4) . . . . ?
C42 C41 C48 C49 -127.5(5) . . . . ?
C42 C41 C48 C53 53.4(6) . . . . ?
C42 C43 C44 C45 -1.3(6) . . . . ?
C42 C43 C44 N4 176.1(4) . . . . ?
C43 C44 C45 C36 178.3(4) . . . . ?
C43 C44 C45 C40 -0.1(7) . . . . ?
C43 C44 N4 C35 -176.6(5) . . . . ?
C43 C44 N4 C46 7.7(7) . . . . ?
C45 C36 C37 C38 3.3(6) . . . . ?
C45 C40 C41 C42 -1.7(6) . . . . ?
C45 C40 C41 C48 178.8(4) . . . . ?
C45 C44 N4 C35 1.0(5) . . . . ?
C45 C44 N4 C46 -174.7(4) . . . . ?
C47 C46 N4 C35 -84.5(6) . . . . ?
C47 C46 N4 C44 90.5(5) . . . . ?
C48 C41 C42 C43 179.9(4) . . . . ?
C48 C49 C50 C51 1.4(7) . . . . ?
C49 C48 C53 C52 -0.9(6) . . . . ?
C49 C50 C51 C52 -1.7(6) . . . . ?
C49 C50 C51 C54 179.2(4) . . . . ?
C50 C51 C52 C53 0.7(6) . . . . ?
C50 C51 C54 C55 33.3(6) . . . . ?
C50 C51 C54 C59 -145.6(5) . . . . ?
C51 C52 C53 C48 0.6(7) . . . . ?
C51 C54 C55 C56 -179.6(4) . . . . ?
C51 C54 C59 C58 178.9(5) . . . . ?
C52 C51 C54 C55 -145.8(5) . . . . ?
C52 C51 C54 C59 35.3(6) . . . . ?
C53 C48 C49 C50 0.0(7) . . . . ?
C54 C51 C52 C53 179.8(4) . . . . ?
C54 C55 C56 C57 1.1(8) . . . . ?
C55 C54 C59 C58 0.0(7) . . . . ?
C55 C56 C57 C58 -0.8(8) . . . . ?
C56 C57 C58 C59 0.1(9) . . . . ?
C57 C58 C59 C54 0.3(8) . . . . ?
C59 C54 C55 C56 -0.7(7) . . . . ?
N3 C9 C10 C11 -178.7(5) . . . . ?
N3 C9 C10 C19 2.5(4) . . . . ?
N3 C18 C19 C10 -0.4(5) . . . . ?
N3 C18 C19 C14 -177.8(4) . . . . ?
N4 C35 C36 C37 -177.1(5) . . . . ?
N4 C35 C36 C45 2.0(5) . . . . ?
N4 C44 C45 C36 0.3(5) . . . . ?
N4 C44 C45 C40 -178.1(4) . . . . ?
O1 C1 C2 C3 177.9(5) . . . . ?
O1 C1 C2 C8 -1.5(10) . . . . ?
O1 C1 C4 C3 -177.9(5) . . . . ?
O1 C1 C4 C34 0.1(10) . . . . ?
C29A C28 C33A C32A 6.7(18) . . . . ?
C29A C30A C31A C32A 10(4) . . . . ?
C30A C31A C32A C33A -10(3) . . . . ?
C31A C32A C33A C28 1(2) . . . . ?
C33A C28 C29A C30A -6(2) . . . . ?

_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_lu
_audit_block_doi                 10.5517/ccdc.csd.cc2l3dns
_database_code_depnum_ccdc_archive 'CCDC 2386555'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/adhm.202404322 2025
loop_
_audit_author_name
_audit_author_address
'Jun Tang'
;Nanchang  University
China
;
_audit_update_record             
;
2024-09-25 deposited with the CCDC.	2026-04-16 downloaded from the CCDC.
;
_audit_creation_date             2023-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C47 H32 N4 O'
_chemical_formula_sum            'C48 H34 Cl2 N4 O'
_chemical_formula_weight         753.69
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6814(4)
_cell_length_b                   26.6549(11)
_cell_length_c                   15.0711(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.712(2)
_cell_angle_gamma                90
_cell_volume                     3683.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5886
_cell_measurement_temperature    193
_cell_measurement_theta_max      54.660
_cell_measurement_theta_min      3.056
_shelx_estimated_absorpt_T_max   0.862
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0985 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.8171.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20441
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.329
_diffrn_reflns_theta_min         3.055
_diffrn_ambient_temperature      193
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_target            Mo
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4149
_reflns_number_total             7461
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker D8 Venture diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7461
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C48 = C48-Cl1
 1.79 with sigma of 0.02
 Cl1A-C48A = C48A-Cl2A
 1.79 with sigma of 0.02
 Cl1A-Cl2A
 2.924 with sigma of 0.04
 Cl2-Cl1
 2.924 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl1 \\sim C48 \\sim Cl1A \\sim Cl2A \\sim C48A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl1)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C26(H26A,H26B), C48(H48A,H48B), C48A(H48C,H48D)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C37(H37), C28(H28), C38(H38), C25(H25), C41(H41), C17(H17), C45(H45),
 C42(H42), C18(H18), C43(H43), C21(H21), C13(H13), C11(H11), C44(H44), C12(H12),
  C23(H23), C33(H33), C24(H24), C31(H31), C22(H22), C32(H32)
5.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C47(H47A,H47B,H47C)
;
_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
Cl2 Cl 1.1314(6) 0.0722(3) 0.5897(6) 0.0784(15) Uani 0.441(7) 1 d D U P A 1
Cl1 Cl 0.8181(8) 0.0457(2) 0.5435(5) 0.0919(14) Uani 0.441(7) 1 d D U P A 1
O1 O 0.50722(15) 0.28250(6) 0.55134(11) 0.0451(4) Uani 1 1 d . . . . .
N4 N 0.12981(17) 0.36807(6) 0.68133(12) 0.0338(4) Uani 1 1 d . . . . .
N3 N 0.94253(17) 0.35117(6) 0.45112(12) 0.0317(4) Uani 1 1 d . . . . .
N2 N 0.4281(2) 0.50691(8) 0.67099(15) 0.0569(6) Uani 1 1 d . . . . .
N1 N 0.7981(2) 0.50003(7) 0.56637(16) 0.0589(6) Uani 1 1 d . . . . .
C6 C 0.5259(2) 0.32770(8) 0.56161(15) 0.0327(5) Uani 1 1 d . . . . .
C4 C 0.5570(2) 0.40347(8) 0.57891(15) 0.0320(5) Uani 1 1 d . . . . .
C36 C 0.0431(2) 0.33014(8) 0.70121(14) 0.0307(5) Uani 1 1 d . . . . .
C39 C -0.0820(2) 0.23824(8) 0.72622(15) 0.0339(5) Uani 1 1 d . . . . .
C40 C -0.1525(2) 0.19049(8) 0.73902(15) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.7368(2) 0.36946(8) 0.50147(14) 0.0321(5) Uani 1 1 d . . . . .
H8 H 0.759320 0.403324 0.491992 0.039 Uiso 1 1 calc R U . . .
C14 C 0.9961(2) 0.21872(8) 0.43433(14) 0.0317(5) Uani 1 1 d . . . . .
C7 C 0.4569(2) 0.36866(8) 0.59856(15) 0.0332(5) Uani 1 1 d . . . . .
C37 C -0.0844(2) 0.33093(8) 0.72246(15) 0.0357(5) Uani 1 1 d . . . . .
H37 H -0.129534 0.361539 0.730080 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6256(2) 0.36483(7) 0.54017(15) 0.0307(5) Uani 1 1 d . . . . .
C19 C 1.1341(2) 0.21498(8) 0.41680(14) 0.0312(5) Uani 1 1 d . . . . .
C28 C 0.3433(2) 0.37840(8) 0.63422(15) 0.0340(5) Uani 1 1 d . . . . .
H28 H 0.328942 0.413104 0.642620 0.041 Uiso 1 1 calc R U . . .
C38 C -0.1449(2) 0.28414(8) 0.73240(15) 0.0348(5) Uani 1 1 d . . . . .
H38 H -0.235542 0.284051 0.744219 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8228(2) 0.33482(8) 0.47344(14) 0.0309(5) Uani 1 1 d . . . . .
C20 C 1.2024(2) 0.16601(8) 0.41035(15) 0.0344(5) Uani 1 1 d . . . . .
C3 C 0.5812(2) 0.45460(8) 0.59406(16) 0.0345(5) Uani 1 1 d . . . . .
C15 C 0.9486(2) 0.26708(8) 0.44399(15) 0.0305(5) Uani 1 1 d . . . . .
C1 C 0.7001(2) 0.47985(8) 0.57735(17) 0.0403(6) Uani 1 1 d . . . . .
C29 C 0.2471(2) 0.34760(8) 0.65987(15) 0.0324(5) Uani 1 1 d . . . . .
C34 C 0.0546(2) 0.23803(8) 0.70741(15) 0.0328(5) Uani 1 1 d . . . . .
C25 C 1.3489(2) 0.15771(8) 0.46025(16) 0.0398(6) Uani 1 1 d . . . . .
H25 H 1.404198 0.183545 0.499103 0.048 Uiso 1 1 calc R U . . .
C41 C -0.2970(2) 0.18005(8) 0.68780(15) 0.0374(6) Uani 1 1 d . . . . .
H41 H -0.352674 0.204081 0.644384 0.045 Uiso 1 1 calc R U . . .
C10 C 0.8229(2) 0.27974(7) 0.46617(14) 0.0307(5) Uani 1 1 d . . . . .
C35 C 0.1085(2) 0.28462(8) 0.69283(15) 0.0318(5) Uani 1 1 d . . . . .
C30 C 0.2362(2) 0.29317(8) 0.66957(15) 0.0325(5) Uani 1 1 d . . . . .
C46 C 0.1041(2) 0.42135(8) 0.69304(17) 0.0388(6) Uani 1 1 d . . . . .
H46A H -0.001651 0.427078 0.679572 0.047 Uiso 1 1 calc R U . . .
H46B H 0.135988 0.441097 0.647448 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4965(2) 0.48364(8) 0.63642(17) 0.0417(6) Uani 1 1 d . . . . .
C16 C 1.0230(2) 0.31066(8) 0.43467(15) 0.0324(5) Uani 1 1 d . . . . .
C17 C 1.1525(2) 0.30724(8) 0.41687(15) 0.0349(5) Uani 1 1 d . . . . .
H17 H 1.204787 0.336327 0.409847 0.042 Uiso 1 1 calc R U . . .
C45 C -0.0750(2) 0.15502(8) 0.80393(15) 0.0376(6) Uani 1 1 d . . . . .
H45 H 0.023179 0.161662 0.840576 0.045 Uiso 1 1 calc R U . . .
C42 C -0.3602(2) 0.13537(8) 0.69929(17) 0.0430(6) Uani 1 1 d . . . . .
H42 H -0.458706 0.128706 0.663325 0.052 Uiso 1 1 calc R U . . .
C18 C 1.2049(2) 0.25882(8) 0.40943(15) 0.0359(5) Uani 1 1 d . . . . .
H18 H 1.295938 0.256109 0.398496 0.043 Uiso 1 1 calc R U . . .
C43 C -0.2816(2) 0.10000(9) 0.76287(17) 0.0438(6) Uani 1 1 d . . . . .
H43 H -0.324986 0.068977 0.770169 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9801(2) 0.40328(8) 0.43832(15) 0.0360(6) Uani 1 1 d . . . . .
H26A H 1.085175 0.405394 0.445454 0.043 Uiso 1 1 calc R U . . .
H26B H 0.962109 0.424385 0.487558 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1257(2) 0.12753(8) 0.35341(16) 0.0404(6) Uani 1 1 d . . . . .
H21 H 1.026130 0.132436 0.317842 0.048 Uiso 1 1 calc R U . . .
C13 C 0.9038(2) 0.18015(8) 0.44647(16) 0.0389(6) Uani 1 1 d . . . . .
H13 H 0.929429 0.146023 0.442416 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7329(2) 0.24126(8) 0.47420(16) 0.0396(6) Uani 1 1 d . . . . .
H11 H 0.644011 0.247866 0.486109 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1391(2) 0.11049(9) 0.81551(17) 0.0434(6) Uani 1 1 d . . . . .
H44 H -0.084787 0.086728 0.860127 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8922(2) 0.42327(9) 0.34333(17) 0.0482(7) Uani 1 1 d . . . . .
H27A H 0.907123 0.401775 0.294417 0.072 Uiso 1 1 calc R U . . .
H27B H 0.923989 0.457498 0.336070 0.072 Uiso 1 1 calc R U . . .
H27C H 0.788587 0.423517 0.337777 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7765(2) 0.19203(8) 0.46423(17) 0.0434(6) Uani 1 1 d . . . . .
H12 H 0.714964 0.165338 0.470027 0.052 Uiso 1 1 calc R U . . .
C23 C 1.3363(3) 0.07454(9) 0.39759(18) 0.0512(7) Uani 1 1 d . . . . .
H23 H 1.381675 0.043438 0.393358 0.061 Uiso 1 1 calc R U . . .
C33 C 0.1402(2) 0.19675(9) 0.69779(16) 0.0432(6) Uani 1 1 d . . . . .
H33 H 0.108947 0.163555 0.704237 0.052 Uiso 1 1 calc R U . . .
C24 C 1.4148(2) 0.11263(9) 0.45411(18) 0.0487(7) Uani 1 1 d . . . . .
H24 H 1.514670 0.107626 0.488865 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3202(2) 0.25200(8) 0.66564(16) 0.0437(6) Uani 1 1 d . . . . .
H31 H 0.410536 0.255729 0.654136 0.052 Uiso 1 1 calc R U . . .
C22 C 1.1917(3) 0.08234(9) 0.34767(17) 0.0497(7) Uani 1 1 d . . . . .
H22 H 1.136883 0.056389 0.308926 0.060 Uiso 1 1 calc R U . . .
C32 C 0.2683(2) 0.20449(9) 0.67913(18) 0.0474(7) Uani 1 1 d . . . . .
H32 H 0.325009 0.176010 0.675138 0.057 Uiso 1 1 calc R U . . .
C47 C 0.1852(3) 0.43939(9) 0.79108(18) 0.0593(8) Uani 1 1 d . . . . .
H47A H 0.161067 0.474644 0.797292 0.089 Uiso 1 1 calc R U . . .
H47B H 0.290409 0.436122 0.802958 0.089 Uiso 1 1 calc R U . . .
H47C H 0.156612 0.419089 0.836547 0.089 Uiso 1 1 calc R U . . .
C48 C 0.9711(9) 0.0721(4) 0.6246(5) 0.076(2) Uani 0.441(7) 1 d D U P A 1
H48A H 0.992482 0.053406 0.684326 0.091 Uiso 0.441(7) 1 calc R U P A 1
H48B H 0.948108 0.107107 0.636640 0.091 Uiso 0.441(7) 1 calc R U P A 1
Cl1A Cl 0.8406(6) 0.0606(2) 0.5633(4) 0.1132(16) Uani 0.559(7) 1 d D U P A 2
Cl2A Cl 1.1423(7) 0.0684(2) 0.5779(5) 0.0978(18) Uani 0.559(7) 1 d D U P A 2
C48A C 1.0153(7) 0.0352(3) 0.6090(4) 0.081(2) Uani 0.559(7) 1 d D U P A 2
H48C H 1.043137 0.034340 0.678150 0.097 Uiso 0.559(7) 1 calc R U P A 2
H48D H 1.014085 0.000250 0.586588 0.097 Uiso 0.559(7) 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
Cl2 C48 1.791(10) . ?
Cl1 C48 1.738(9) . ?
O1 C6 1.221(2) . ?
N4 C36 1.407(2) . ?
N4 C29 1.388(2) . ?
N4 C46 1.462(3) . ?
N3 C9 1.378(2) . ?
N3 C16 1.399(3) . ?
N3 C26 1.464(2) . ?
N2 C2 1.148(3) . ?
N1 C1 1.148(3) . ?
C6 C7 1.479(3) . ?
C6 C5 1.489(3) . ?
C4 C7 1.439(3) . ?
C4 C5 1.446(3) . ?
C4 C3 1.389(3) . ?
C36 C37 1.371(3) . ?
C36 C35 1.393(3) . ?
C39 C40 1.486(3) . ?
C39 C38 1.383(3) . ?
C39 C34 1.439(3) . ?
C40 C41 1.393(3) . ?
C40 C45 1.394(3) . ?
C8 H8 0.9500 . ?
C8 C5 1.385(3) . ?
C8 C9 1.396(3) . ?
C14 C19 1.446(3) . ?
C14 C15 1.392(3) . ?
C14 C13 1.412(3) . ?
C7 C28 1.395(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.406(3) . ?
C19 C20 1.480(3) . ?
C19 C18 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(3) . ?
C38 H38 0.9500 . ?
C9 C10 1.472(3) . ?
C20 C25 1.393(3) . ?
C20 C21 1.390(3) . ?
C3 C1 1.423(3) . ?
C3 C2 1.420(3) . ?
C15 C10 1.402(3) . ?
C15 C16 1.397(3) . ?
C29 C30 1.466(3) . ?
C34 C35 1.392(3) . ?
C34 C33 1.412(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.377(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(3) . ?
C10 C11 1.376(3) . ?
C35 C30 1.408(3) . ?
C30 C31 1.378(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.512(3) . ?
C16 C17 1.367(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C18 H18 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.382(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.508(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(3) . ?
C44 H44 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C23 C22 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.373(3) . ?
C24 H24 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.401(3) . ?
C22 H22 0.9500 . ?
C32 H32 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
Cl1A C48A 1.744(8) . ?
Cl2A C48A 1.698(8) . ?
C48A H48C 0.9900 . ?
C48A H48D 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
C36 N4 C46 122.43(17) . . ?
C29 N4 C36 110.85(17) . . ?
C29 N4 C46 126.38(18) . . ?
C9 N3 C16 111.04(16) . . ?
C9 N3 C26 126.60(18) . . ?
C16 N3 C26 122.21(17) . . ?
O1 C6 C7 135.26(19) . . ?
O1 C6 C5 135.1(2) . . ?
C7 C6 C5 89.63(17) . . ?
C7 C4 C5 92.91(17) . . ?
C3 C4 C7 133.4(2) . . ?
C3 C4 C5 133.62(19) . . ?
C37 C36 N4 133.03(19) . . ?
C37 C36 C35 120.3(2) . . ?
C35 C36 N4 106.68(17) . . ?
C38 C39 C40 121.24(18) . . ?
C38 C39 C34 117.99(19) . . ?
C34 C39 C40 120.77(18) . . ?
C41 C40 C39 121.41(19) . . ?
C41 C40 C45 118.19(19) . . ?
C45 C40 C39 120.40(18) . . ?
C5 C8 H8 113.3 . . ?
C5 C8 C9 133.46(19) . . ?
C9 C8 H8 113.3 . . ?
C15 C14 C19 116.02(18) . . ?
C15 C14 C13 114.63(19) . . ?
C13 C14 C19 129.30(19) . . ?
C4 C7 C6 89.04(16) . . ?
C28 C7 C6 142.2(2) . . ?
C28 C7 C4 128.7(2) . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.64(19) . . ?
C38 C37 H37 121.7 . . ?
C4 C5 C6 88.39(16) . . ?
C8 C5 C6 142.8(2) . . ?
C8 C5 C4 128.78(19) . . ?
C14 C19 C20 122.09(18) . . ?
C18 C19 C14 117.96(19) . . ?
C18 C19 C20 119.90(18) . . ?
C7 C28 H28 113.6 . . ?
C29 C28 C7 132.9(2) . . ?
C29 C28 H28 113.6 . . ?
C39 C38 C37 124.74(19) . . ?
C39 C38 H38 117.6 . . ?
C37 C38 H38 117.6 . . ?
N3 C9 C8 119.65(18) . . ?
N3 C9 C10 106.03(17) . . ?
C8 C9 C10 134.20(18) . . ?
C25 C20 C19 120.22(19) . . ?
C21 C20 C19 121.99(18) . . ?
C21 C20 C25 117.8(2) . . ?
C4 C3 C1 122.6(2) . . ?
C4 C3 C2 121.17(19) . . ?
C2 C3 C1 115.98(19) . . ?
C14 C15 C10 126.08(19) . . ?
C14 C15 C16 124.13(19) . . ?
C16 C15 C10 109.78(18) . . ?
N1 C1 C3 178.1(3) . . ?
N4 C29 C30 105.98(17) . . ?
C28 C29 N4 120.34(19) . . ?
C28 C29 C30 133.67(19) . . ?
C35 C34 C39 116.25(18) . . ?
C35 C34 C33 114.67(19) . . ?
C33 C34 C39 129.0(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C15 C10 C9 106.23(17) . . ?
C11 C10 C9 136.11(19) . . ?
C11 C10 C15 117.65(19) . . ?
C36 C35 C30 110.05(19) . . ?
C34 C35 C36 123.97(19) . . ?
C34 C35 C30 125.96(19) . . ?
C35 C30 C29 106.39(17) . . ?
C31 C30 C29 136.19(19) . . ?
C31 C30 C35 117.34(19) . . ?
N4 C46 H46A 109.3 . . ?
N4 C46 H46B 109.3 . . ?
N4 C46 C47 111.82(18) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
N2 C2 C3 179.6(3) . . ?
C15 C16 N3 106.83(18) . . ?
C17 C16 N3 133.15(19) . . ?
C17 C16 C15 119.9(2) . . ?
C16 C17 H17 121.5 . . ?
C16 C17 C18 117.0(2) . . ?
C18 C17 H17 121.5 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.7(2) . . ?
C44 C45 H45 119.6 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.6(2) . . ?
C43 C42 H42 119.7 . . ?
C19 C18 C17 124.88(19) . . ?
C19 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.1(2) . . ?
C44 C43 H43 120.5 . . ?
N3 C26 H26A 109.2 . . ?
N3 C26 H26B 109.2 . . ?
N3 C26 C27 111.84(17) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C10 C11 H11 121.1 . . ?
C10 C11 C12 117.85(19) . . ?
C12 C11 H11 121.1 . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C12 C11 123.7(2) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(2) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 118.0(2) . . ?
C32 C31 H31 121.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.7 . . ?
C33 C32 C31 123.7(2) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Cl2 C48 H48A 108.6 . . ?
Cl2 C48 H48B 108.6 . . ?
Cl1 C48 Cl2 114.6(6) . . ?
Cl1 C48 H48A 108.6 . . ?
Cl1 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
Cl1A C48A H48C 109.1 . . ?
Cl1A C48A H48D 109.1 . . ?
Cl2A C48A Cl1A 112.7(4) . . ?
Cl2A C48A H48C 109.1 . . ?
Cl2A C48A H48D 109.1 . . ?
H48C C48A H48D 107.8 . . ?

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
O1 C6 C7 C4 180.0(3) . . . . ?
O1 C6 C7 C28 -3.3(5) . . . . ?
O1 C6 C5 C4 -180.0(3) . . . . ?
O1 C6 C5 C8 0.8(5) . . . . ?
N4 C36 C37 C38 176.0(2) . . . . ?
N4 C36 C35 C34 179.89(19) . . . . ?
N4 C36 C35 C30 1.0(2) . . . . ?
N4 C29 C30 C35 2.3(2) . . . . ?
N4 C29 C30 C31 -174.2(2) . . . . ?
N3 C9 C10 C15 2.7(2) . . . . ?
N3 C9 C10 C11 -176.0(2) . . . . ?
N3 C16 C17 C18 176.2(2) . . . . ?
C6 C7 C28 C29 8.2(4) . . . . ?
C4 C7 C28 C29 -176.0(2) . . . . ?
C36 N4 C29 C28 177.31(18) . . . . ?
C36 N4 C29 C30 -1.8(2) . . . . ?
C36 N4 C46 C47 88.5(2) . . . . ?
C36 C37 C38 C39 2.9(3) . . . . ?
C36 C35 C30 C29 -2.0(2) . . . . ?
C36 C35 C30 C31 175.19(19) . . . . ?
C39 C40 C41 C42 179.0(2) . . . . ?
C39 C40 C45 C44 -179.4(2) . . . . ?
C39 C34 C35 C36 4.1(3) . . . . ?
C39 C34 C35 C30 -177.15(19) . . . . ?
C39 C34 C33 C32 179.6(2) . . . . ?
C40 C39 C38 C37 179.10(19) . . . . ?
C40 C39 C34 C35 177.50(19) . . . . ?
C40 C39 C34 C33 0.3(4) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C40 C45 C44 C43 0.1(3) . . . . ?
C8 C9 C10 C15 -173.0(2) . . . . ?
C8 C9 C10 C11 8.2(4) . . . . ?
C14 C19 C20 C25 -131.5(2) . . . . ?
C14 C19 C20 C21 50.2(3) . . . . ?
C14 C19 C18 C17 -0.6(3) . . . . ?
C14 C15 C10 C9 177.1(2) . . . . ?
C14 C15 C10 C11 -3.9(3) . . . . ?
C14 C15 C16 N3 -178.83(19) . . . . ?
C14 C15 C16 C17 -1.4(3) . . . . ?
C14 C13 C12 C11 -2.1(4) . . . . ?
C7 C6 C5 C4 1.18(15) . . . . ?
C7 C6 C5 C8 -178.0(3) . . . . ?
C7 C4 C5 C6 -1.22(15) . . . . ?
C7 C4 C5 C8 178.2(2) . . . . ?
C7 C4 C3 C1 172.7(2) . . . . ?
C7 C4 C3 C2 -0.8(4) . . . . ?
C7 C28 C29 N4 -170.8(2) . . . . ?
C7 C28 C29 C30 8.0(4) . . . . ?
C37 C36 C35 C34 -1.9(3) . . . . ?
C37 C36 C35 C30 179.20(19) . . . . ?
C5 C6 C7 C4 -1.19(15) . . . . ?
C5 C6 C7 C28 175.5(3) . . . . ?
C5 C4 C7 C6 1.22(15) . . . . ?
C5 C4 C7 C28 -176.2(2) . . . . ?
C5 C4 C3 C1 -5.0(4) . . . . ?
C5 C4 C3 C2 -178.5(2) . . . . ?
C5 C8 C9 N3 -169.3(2) . . . . ?
C5 C8 C9 C10 6.0(4) . . . . ?
C19 C14 C15 C10 -176.31(19) . . . . ?
C19 C14 C15 C16 2.2(3) . . . . ?
C19 C14 C13 C12 178.9(2) . . . . ?
C19 C20 C25 C24 -179.1(2) . . . . ?
C19 C20 C21 C22 179.4(2) . . . . ?
C28 C29 C30 C35 -176.6(2) . . . . ?
C28 C29 C30 C31 7.0(4) . . . . ?
C38 C39 C40 C41 52.7(3) . . . . ?
C38 C39 C40 C45 -126.6(2) . . . . ?
C38 C39 C34 C35 -2.8(3) . . . . ?
C38 C39 C34 C33 -179.9(2) . . . . ?
C9 N3 C16 C15 1.9(2) . . . . ?
C9 N3 C16 C17 -175.0(2) . . . . ?
C9 N3 C26 C27 -79.1(3) . . . . ?
C9 C8 C5 C6 -10.7(4) . . . . ?
C9 C8 C5 C4 170.4(2) . . . . ?
C9 C10 C11 C12 -178.3(2) . . . . ?
C20 C19 C18 C17 -178.27(19) . . . . ?
C20 C25 C24 C23 0.3(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C3 C4 C7 C6 -177.1(2) . . . . ?
C3 C4 C7 C28 5.5(4) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C3 C4 C5 C8 -3.5(4) . . . . ?
C15 C14 C19 C20 176.46(18) . . . . ?
C15 C14 C19 C18 -1.2(3) . . . . ?
C15 C14 C13 C12 1.4(3) . . . . ?
C15 C10 C11 C12 3.1(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C29 N4 C36 C37 -177.3(2) . . . . ?
C29 N4 C36 C35 0.5(2) . . . . ?
C29 N4 C46 C47 -84.3(3) . . . . ?
C29 C30 C31 C32 -179.9(2) . . . . ?
C34 C39 C40 C41 -127.6(2) . . . . ?
C34 C39 C40 C45 53.1(3) . . . . ?
C34 C39 C38 C37 -0.6(3) . . . . ?
C34 C35 C30 C29 179.1(2) . . . . ?
C34 C35 C30 C31 -3.7(3) . . . . ?
C34 C33 C32 C31 -2.1(4) . . . . ?
C25 C20 C21 C22 1.0(3) . . . . ?
C41 C40 C45 C44 1.3(3) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C10 C15 C16 N3 -0.1(2) . . . . ?
C10 C15 C16 C17 177.30(18) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C35 C34 C33 C32 2.4(3) . . . . ?
C35 C30 C31 C32 3.9(3) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C46 N4 C36 C37 8.9(3) . . . . ?
C46 N4 C36 C35 -173.20(18) . . . . ?
C46 N4 C29 C28 -9.2(3) . . . . ?
C46 N4 C29 C30 171.68(19) . . . . ?
C16 N3 C9 C8 173.61(18) . . . . ?
C16 N3 C9 C10 -2.9(2) . . . . ?
C16 N3 C26 C27 96.0(2) . . . . ?
C16 C15 C10 C9 -1.6(2) . . . . ?
C16 C15 C10 C11 177.40(19) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C45 C40 C41 C42 -1.7(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C18 C19 C20 C25 46.1(3) . . . . ?
C18 C19 C20 C21 -132.2(2) . . . . ?
C26 N3 C9 C8 -10.8(3) . . . . ?
C26 N3 C9 C10 172.70(18) . . . . ?
C26 N3 C16 C15 -173.88(17) . . . . ?
C26 N3 C16 C17 9.2(3) . . . . ?
C21 C20 C25 C24 -0.8(3) . . . . ?
C13 C14 C19 C20 -1.1(3) . . . . ?
C13 C14 C19 C18 -178.7(2) . . . . ?
C13 C14 C15 C10 1.6(3) . . . . ?
C13 C14 C15 C16 -179.9(2) . . . . ?
C33 C34 C35 C36 -178.3(2) . . . . ?
C33 C34 C35 C30 0.4(3) . . . . ?
C24 C23 C22 C21 0.3(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_lu                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.941 Why?
RESPONSE: A few reflections are missing, this should not affect our model
 significantly.
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# end Validation Reply Form
