# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_vippn_wl0141_cuka100k_run2_
_database_code_depnum_ccdc_archive 'CCDC 2051106'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2020-12-18 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2020-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H47 N3'
_chemical_formula_sum            'C71 H47 N3'
_chemical_formula_weight         942.11
_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'
N N 0.0311 0.0180 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.3796(13)
_cell_length_b                   8.3576(3)
_cell_length_c                   30.6626(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.697(2)
_cell_angle_gamma                90
_cell_volume                     10419.9(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9683
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0755 after correction.
The Ratio of minimum to maximum transmission is 0.8943.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3952
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7439
_reflns_number_total             9533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+10.8691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1432
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C10(H10), C11(H11), C18(H18), C19(H19),
 C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51),
  C53(H53), C54(H54), C55(H55), C56(H56), C59(H59), C60(H60), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.07987(5) 1.2362(2) 0.35452(6) 0.0360(4) Uani 1 1 d . . . . .
N2 N 0.41240(4) -0.3708(2) 0.82403(6) 0.0273(4) Uani 1 1 d . . . . .
N3 N 0.38074(4) -0.1606(2) 0.83200(5) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.07047(8) 1.3894(5) 0.22383(10) 0.0709(10) Uani 1 1 d . . . . .
H1 H 0.067888 1.424744 0.194635 0.085 Uiso 1 1 calc R . . . .
C2 C 0.08275(8) 1.4940(5) 0.25794(11) 0.0686(9) Uani 1 1 d . . . . .
H2 H 0.088160 1.598477 0.251690 0.082 Uiso 1 1 calc R . . . .
C3 C 0.08685(7) 1.4417(4) 0.30114(10) 0.0533(7) Uani 1 1 d . . . . .
H3 H 0.096034 1.509016 0.324289 0.064 Uiso 1 1 calc R . . . .
C4 C 0.07713(6) 1.2862(3) 0.31012(8) 0.0439(6) Uani 1 1 d . . . . .
C5 C 0.09612(5) 1.0999(3) 0.37373(7) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.09533(5) 1.1016(2) 0.41927(7) 0.0246(4) Uani 1 1 d . . . . .
C7 C 0.11019(5) 0.9777(2) 0.44624(7) 0.0244(4) Uani 1 1 d . . . . .
H7 H 0.110036 0.978828 0.476524 0.029 Uiso 1 1 calc R . . . .
C8 C 0.12523(5) 0.8528(2) 0.42781(7) 0.0243(4) Uani 1 1 d . . . . .
C9 C 0.14152(5) 0.7213(2) 0.45618(7) 0.0240(4) Uani 1 1 d . . . . .
C10 C 0.15943(5) 0.7527(2) 0.49876(7) 0.0253(4) Uani 1 1 d . . . . .
H10 H 0.160422 0.856745 0.509685 0.030 Uiso 1 1 calc R . . . .
C11 C 0.17566(5) 0.6319(2) 0.52480(7) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.187455 0.655722 0.552912 0.030 Uiso 1 1 calc R . . . .
C12 C 0.17456(5) 0.4746(2) 0.50943(6) 0.0226(4) Uani 1 1 d . . . . .
C13 C 0.19451(5) 0.3483(2) 0.53664(6) 0.0223(4) Uani 1 1 d . . . . .
C14 C 0.17934(5) 0.2222(2) 0.55565(6) 0.0228(4) Uani 1 1 d . . . . .
C15 C 0.19920(5) 0.1059(2) 0.58294(6) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.23362(5) 0.1201(2) 0.59126(6) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.25421(5) 0.0026(2) 0.62105(6) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.26618(5) -0.1350(3) 0.60421(6) 0.0281(4) Uani 1 1 d . . . . .
H18 H 0.260750 -0.156130 0.573960 0.034 Uiso 1 1 calc R . . . .
C19 C 0.28605(5) -0.2411(2) 0.63166(7) 0.0279(4) Uani 1 1 d . . . . .
H19 H 0.293769 -0.332394 0.619584 0.033 Uiso 1 1 calc R . . . .
C20 C 0.29464(5) -0.2133(2) 0.67710(6) 0.0243(4) Uani 1 1 d . . . . .
C21 C 0.31678(5) -0.3233(2) 0.70658(6) 0.0253(4) Uani 1 1 d . . . . .
C22 C 0.33893(5) -0.2623(2) 0.74275(6) 0.0249(4) Uani 1 1 d . . . . .
H22 H 0.339554 -0.152549 0.747889 0.030 Uiso 1 1 calc R . . . .
C23 C 0.36002(5) -0.3614(2) 0.77116(6) 0.0260(4) Uani 1 1 d . . . . .
C24 C 0.38400(5) -0.2997(2) 0.80896(6) 0.0253(4) Uani 1 1 d . . . . .
C25 C 0.42813(5) -0.2761(2) 0.85809(6) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.45975(5) -0.3275(2) 0.88534(7) 0.0264(4) Uani 1 1 d . . . . .
C27 C 0.48262(5) -0.4116(3) 0.86615(8) 0.0336(5) Uani 1 1 d . . . . .
H27 H 0.478453 -0.431748 0.835796 0.040 Uiso 1 1 calc R . . . .
C28 C 0.51153(5) -0.4650(3) 0.89226(8) 0.0365(5) Uani 1 1 d . . . . .
H28 H 0.526824 -0.520056 0.879248 0.044 Uiso 1 1 calc R . . . .
C29 C 0.51786(5) -0.4375(3) 0.93737(8) 0.0327(5) Uani 1 1 d . . . . .
H29 H 0.537223 -0.474777 0.954765 0.039 Uiso 1 1 calc R . . . .
C30 C 0.43726(5) 0.2632(3) 0.94620(8) 0.0343(5) Uani 1 1 d . . . . .
H30 H 0.443435 0.353004 0.963686 0.041 Uiso 1 1 calc R . . . .
C31 C 0.45856(6) 0.1985(3) 0.92128(8) 0.0356(5) Uani 1 1 d . . . . .
H31 H 0.479254 0.243477 0.922344 0.043 Uiso 1 1 calc R . . . .
C32 C 0.44910(5) 0.0667(3) 0.89475(7) 0.0306(5) Uani 1 1 d . . . . .
H32 H 0.463636 0.023060 0.878224 0.037 Uiso 1 1 calc R . . . .
C33 C 0.41796(5) -0.0021(2) 0.89234(6) 0.0244(4) Uani 1 1 d . . . . .
C34 C 0.39696(5) 0.0632(3) 0.91816(6) 0.0266(4) Uani 1 1 d . . . . .
H34 H 0.376256 0.018749 0.917347 0.032 Uiso 1 1 calc R . . . .
C35 C 0.40678(5) 0.1947(3) 0.94517(7) 0.0325(5) Uani 1 1 d . . . . .
H35 H 0.392722 0.236768 0.962651 0.039 Uiso 1 1 calc R . . . .
C36 C 0.40962(5) -0.1435(2) 0.86355(6) 0.0244(4) Uani 1 1 d . . . . .
C37 C 0.49532(5) -0.3542(3) 0.95660(7) 0.0305(5) Uani 1 1 d . . . . .
H37 H 0.499560 -0.334870 0.986993 0.037 Uiso 1 1 calc R . . . .
C38 C 0.46650(5) -0.2997(2) 0.93078(7) 0.0266(4) Uani 1 1 d . . . . .
H38 H 0.451430 -0.243742 0.943970 0.032 Uiso 1 1 calc R . . . .
C39 C 0.26212(5) 0.0291(3) 0.66661(7) 0.0304(5) Uani 1 1 d . . . . .
H39 H 0.253923 0.119130 0.678688 0.037 Uiso 1 1 calc R . . . .
C40 C 0.28201(5) -0.0767(3) 0.69418(7) 0.0290(5) Uani 1 1 d . . . . .
H40 H 0.287038 -0.056515 0.724513 0.035 Uiso 1 1 calc R . . . .
C41 C 0.18289(5) -0.0171(2) 0.60321(6) 0.0251(4) Uani 1 1 d . . . . .
H41 H 0.195427 -0.095248 0.620139 0.030 Uiso 1 1 calc R . . . .
C42 C 0.14954(5) -0.0227(2) 0.59833(7) 0.0274(4) Uani 1 1 d . . . . .
H42 H 0.139572 -0.101996 0.612495 0.033 Uiso 1 1 calc R . . . .
C43 C 0.13012(5) 0.0925(2) 0.57167(7) 0.0268(4) Uani 1 1 d . . . . .
H43 H 0.107336 0.088211 0.568401 0.032 Uiso 1 1 calc R . . . .
C44 C 0.14421(5) 0.2094(2) 0.55076(6) 0.0244(4) Uani 1 1 d . . . . .
H44 H 0.130873 0.282519 0.532938 0.029 Uiso 1 1 calc R . . . .
C45 C 0.11155(6) 0.9773(3) 0.35492(7) 0.0380(5) Uani 1 1 d . . . . .
H45 H 0.112387 0.977516 0.324823 0.046 Uiso 1 1 calc R . . . .
C46 C 0.12558(5) 0.8550(3) 0.38225(7) 0.0324(5) Uani 1 1 d . . . . .
H46 H 0.135641 0.771090 0.369977 0.039 Uiso 1 1 calc R . . . .
C47 C 0.06793(5) 1.3214(3) 0.38700(7) 0.0301(5) Uani 1 1 d . . . . .
C48 C 0.04883(6) 1.4613(3) 0.38316(8) 0.0362(5) Uani 1 1 d . . . . .
H48 H 0.042388 1.512358 0.355991 0.043 Uiso 1 1 calc R . . . .
C49 C 0.04010(6) 1.5191(3) 0.42094(9) 0.0420(6) Uani 1 1 d . . . . .
H49 H 0.027683 1.612432 0.419293 0.050 Uiso 1 1 calc R . . . .
C50 C 0.04914(6) 1.4432(3) 0.46212(8) 0.0394(5) Uani 1 1 d . . . . .
H50 H 0.042667 1.485817 0.487160 0.047 Uiso 1 1 calc R . . . .
C51 C 0.06762(5) 1.3054(3) 0.46545(7) 0.0303(5) Uani 1 1 d . . . . .
H51 H 0.073669 1.254278 0.492690 0.036 Uiso 1 1 calc R . . . .
C52 C 0.07719(5) 1.2430(2) 0.42764(7) 0.0262(4) Uani 1 1 d . . . . .
C53 C 0.06200(9) 1.2350(5) 0.23197(10) 0.0671(9) Uani 1 1 d . . . . .
H53 H 0.054199 1.165040 0.208822 0.081 Uiso 1 1 calc R . . . .
C54 C 0.06548(8) 1.1864(4) 0.27615(10) 0.0615(8) Uani 1 1 d . . . . .
H54 H 0.059618 1.082640 0.282368 0.074 Uiso 1 1 calc R . . . .
C55 C 0.13973(5) 0.5629(2) 0.44170(7) 0.0260(4) Uani 1 1 d . . . . .
H55 H 0.127548 0.538376 0.413870 0.031 Uiso 1 1 calc R . . . .
C56 C 0.15572(5) 0.4414(2) 0.46789(7) 0.0251(4) Uani 1 1 d . . . . .
H56 H 0.153860 0.336494 0.457618 0.030 Uiso 1 1 calc R . . . .
C57 C 0.22899(5) 0.3602(2) 0.54437(6) 0.0219(4) Uani 1 1 d . . . . .
C58 C 0.24888(5) 0.2465(2) 0.57268(6) 0.0222(4) Uani 1 1 d . . . . .
C59 C 0.28380(5) 0.2680(2) 0.58157(7) 0.0261(4) Uani 1 1 d . . . . .
H59 H 0.296917 0.196450 0.600244 0.031 Uiso 1 1 calc R . . . .
C60 C 0.29819(5) 0.3907(3) 0.56331(7) 0.0298(5) Uani 1 1 d . . . . .
H60 H 0.320880 0.403993 0.570226 0.036 Uiso 1 1 calc R . . . .
C61 C 0.27886(5) 0.4981(3) 0.53389(7) 0.0298(5) Uani 1 1 d . . . . .
H61 H 0.288991 0.579382 0.520675 0.036 Uiso 1 1 calc R . . . .
C62 C 0.24558(5) 0.4837(2) 0.52471(7) 0.0260(4) Uani 1 1 d . . . . .
H62 H 0.233288 0.555636 0.505223 0.031 Uiso 1 1 calc R . . . .
C63 C 0.31649(6) -0.4884(3) 0.69895(7) 0.0306(5) Uani 1 1 d . . . . .
H63 H 0.301783 -0.531762 0.675266 0.037 Uiso 1 1 calc R . . . .
C64 C 0.33811(6) -0.5879(3) 0.72663(7) 0.0355(5) Uani 1 1 d . . . . .
H64 H 0.338082 -0.697252 0.721076 0.043 Uiso 1 1 calc R . . . .
C65 C 0.35964(6) -0.5251(3) 0.76238(7) 0.0309(5) Uani 1 1 d . . . . .
H65 H 0.374014 -0.592618 0.780738 0.037 Uiso 1 1 calc R . . . .
C66 C 0.35105(5) -0.0680(2) 0.82965(6) 0.0232(4) Uani 1 1 d . . . . .
C67 C 0.35017(5) 0.0917(2) 0.81735(7) 0.0274(4) Uani 1 1 d . . . . .
H67 H 0.368734 0.140482 0.810310 0.033 Uiso 1 1 calc R . . . .
C68 C 0.32139(5) 0.1780(3) 0.81564(7) 0.0297(5) Uani 1 1 d . . . . .
H68 H 0.320561 0.285008 0.807207 0.036 Uiso 1 1 calc R . . . .
C69 C 0.29372(5) 0.1049(3) 0.82650(7) 0.0315(5) Uani 1 1 d . . . . .
H69 H 0.274433 0.163165 0.825375 0.038 Uiso 1 1 calc R . . . .
C70 C 0.29489(5) -0.0534(3) 0.83890(7) 0.0297(5) Uani 1 1 d . . . . .
H70 H 0.276412 -0.102035 0.846254 0.036 Uiso 1 1 calc R . . . .
C71 C 0.32369(5) -0.1408(2) 0.84047(6) 0.0260(4) Uani 1 1 d . . . . .
H71 H 0.324493 -0.247986 0.848786 0.031 Uiso 1 1 calc R . . . .


_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
N1 C4 1.408(3) . ?
N1 C5 1.397(3) . ?
N1 C47 1.388(3) . ?
N2 C24 1.321(3) . ?
N2 C25 1.374(3) . ?
N3 C24 1.380(3) . ?
N3 C36 1.398(2) . ?
N3 C66 1.442(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(5) . ?
C1 C53 1.372(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(4) . ?
C4 C54 1.351(4) . ?
C5 C6 1.403(3) . ?
C5 C45 1.388(3) . ?
C6 C7 1.395(3) . ?
C6 C52 1.448(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(3) . ?
C8 C9 1.484(3) . ?
C8 C46 1.400(3) . ?
C9 C10 1.401(3) . ?
C9 C55 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.394(3) . ?
C12 C13 1.495(3) . ?
C12 C56 1.392(3) . ?
C13 C14 1.407(3) . ?
C13 C57 1.406(3) . ?
C14 C15 1.437(3) . ?
C14 C44 1.438(3) . ?
C15 C16 1.405(3) . ?
C15 C41 1.434(3) . ?
C16 C17 1.495(3) . ?
C16 C58 1.404(3) . ?
C17 C18 1.389(3) . ?
C17 C39 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(3) . ?
C20 C21 1.481(3) . ?
C20 C40 1.398(3) . ?
C21 C22 1.397(3) . ?
C21 C63 1.400(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(3) . ?
C23 C24 1.472(3) . ?
C23 C65 1.394(3) . ?
C25 C26 1.479(3) . ?
C25 C36 1.375(3) . ?
C26 C27 1.394(3) . ?
C26 C38 1.389(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9300 . ?
C29 C37 1.380(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(3) . ?
C30 C35 1.380(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.401(3) . ?
C33 C34 1.391(3) . ?
C33 C36 1.477(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.361(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.413(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.379(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.404(3) . ?
C47 C52 1.397(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.365(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.401(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.376(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.394(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.396(4) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.384(3) . ?
C56 H56 0.9300 . ?
C57 C58 1.438(3) . ?
C57 C62 1.433(3) . ?
C58 C59 1.431(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.357(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.411(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.359(3) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.389(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.381(3) . ?
C65 H65 0.9300 . ?
C66 C67 1.386(3) . ?
C66 C71 1.379(3) . ?
C67 H67 0.9300 . ?
C67 C68 1.385(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.392(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.375(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.391(3) . ?
C71 H71 0.9300 . ?

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
C5 N1 C4 126.6(2) . . ?
C47 N1 C4 124.48(19) . . ?
C47 N1 C5 108.88(17) . . ?
C24 N2 C25 105.77(17) . . ?
C24 N3 C36 106.75(16) . . ?
C24 N3 C66 126.13(16) . . ?
C36 N3 C66 126.18(17) . . ?
C2 C1 H1 119.1 . . ?
C53 C1 H1 119.1 . . ?
C53 C1 C2 121.8(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 N1 119.3(3) . . ?
C54 C4 N1 121.0(3) . . ?
C54 C4 C3 119.6(3) . . ?
N1 C5 C6 108.23(18) . . ?
C45 C5 N1 130.5(2) . . ?
C45 C5 C6 121.26(19) . . ?
C5 C6 C52 107.09(18) . . ?
C7 C6 C5 119.54(19) . . ?
C7 C6 C52 133.37(19) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.92(18) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.52(18) . . ?
C7 C8 C46 119.00(18) . . ?
C46 C8 C9 120.46(18) . . ?
C10 C9 C8 120.77(18) . . ?
C55 C9 C8 121.70(18) . . ?
C55 C9 C10 117.54(18) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.18(19) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.79(18) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.79(17) . . ?
C56 C12 C11 118.34(18) . . ?
C56 C12 C13 121.82(18) . . ?
C14 C13 C12 121.16(17) . . ?
C57 C13 C12 118.82(17) . . ?
C57 C13 C14 119.98(17) . . ?
C13 C14 C15 119.80(17) . . ?
C13 C14 C44 122.19(18) . . ?
C15 C14 C44 117.92(18) . . ?
C16 C15 C14 119.97(18) . . ?
C16 C15 C41 121.68(17) . . ?
C41 C15 C14 118.24(17) . . ?
C15 C16 C17 119.92(17) . . ?
C58 C16 C15 120.47(17) . . ?
C58 C16 C17 119.58(17) . . ?
C18 C17 C16 121.26(17) . . ?
C18 C17 C39 118.10(18) . . ?
C39 C17 C16 120.64(18) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.16(18) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.95(19) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.42(18) . . ?
C19 C20 C40 117.88(18) . . ?
C40 C20 C21 120.69(17) . . ?
C22 C21 C20 119.88(18) . . ?
C22 C21 C63 118.45(18) . . ?
C63 C21 C20 121.67(18) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.60(19) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 122.62(19) . . ?
C22 C23 C65 118.78(19) . . ?
C65 C23 C24 118.52(18) . . ?
N2 C24 N3 111.41(17) . . ?
N2 C24 C23 122.93(18) . . ?
N3 C24 C23 125.61(17) . . ?
N2 C25 C26 120.45(18) . . ?
N2 C25 C36 111.16(17) . . ?
C36 C25 C26 128.25(19) . . ?
C27 C26 C25 120.43(19) . . ?
C38 C26 C25 120.69(18) . . ?
C38 C26 C27 118.81(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C37 119.68(19) . . ?
C37 C29 H29 120.2 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C35 120.0(2) . . ?
C35 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C36 118.07(18) . . ?
C34 C33 C32 118.35(19) . . ?
C34 C33 C36 123.56(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.31(19) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 C34 120.4(2) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
N3 C36 C33 124.77(17) . . ?
C25 C36 N3 104.89(17) . . ?
C25 C36 C33 130.10(18) . . ?
C29 C37 H37 119.9 . . ?
C29 C37 C38 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C26 C38 H38 119.6 . . ?
C37 C38 C26 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C17 C39 H39 119.5 . . ?
C40 C39 C17 120.91(19) . . ?
C40 C39 H39 119.5 . . ?
C20 C40 H40 119.5 . . ?
C39 C40 C20 120.97(18) . . ?
C39 C40 H40 119.5 . . ?
C15 C41 H41 119.1 . . ?
C42 C41 C15 121.75(18) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.78(19) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.00(19) . . ?
C44 C43 H43 119.5 . . ?
C14 C44 H44 119.4 . . ?
C43 C44 C14 121.26(18) . . ?
C43 C44 H44 119.4 . . ?
C5 C45 H45 121.0 . . ?
C46 C45 C5 117.9(2) . . ?
C46 C45 H45 121.0 . . ?
C8 C46 H46 118.8 . . ?
C45 C46 C8 122.3(2) . . ?
C45 C46 H46 118.8 . . ?
N1 C47 C48 129.6(2) . . ?
N1 C47 C52 108.92(18) . . ?
C52 C47 C48 121.5(2) . . ?
C47 C48 H48 121.4 . . ?
C49 C48 C47 117.2(2) . . ?
C49 C48 H48 121.4 . . ?
C48 C49 H49 118.8 . . ?
C48 C49 C50 122.4(2) . . ?
C50 C49 H49 118.8 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.4(2) . . ?
C52 C51 H51 120.3 . . ?
C47 C52 C6 106.86(18) . . ?
C51 C52 C6 133.6(2) . . ?
C51 C52 C47 119.55(19) . . ?
C1 C53 H53 121.1 . . ?
C1 C53 C54 117.8(3) . . ?
C54 C53 H53 121.1 . . ?
C4 C54 C53 121.8(3) . . ?
C4 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C9 C55 H55 119.3 . . ?
C56 C55 C9 121.38(18) . . ?
C56 C55 H55 119.3 . . ?
C12 C56 H56 119.6 . . ?
C55 C56 C12 120.70(19) . . ?
C55 C56 H56 119.6 . . ?
C13 C57 C58 120.28(18) . . ?
C13 C57 C62 122.03(18) . . ?
C62 C57 C58 117.69(17) . . ?
C16 C58 C57 119.46(17) . . ?
C16 C58 C59 122.12(18) . . ?
C59 C58 C57 118.42(18) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 C58 121.42(19) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.27(19) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(2) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 H62 119.2 . . ?
C61 C62 C57 121.52(19) . . ?
C61 C62 H62 119.2 . . ?
C21 C63 H63 119.9 . . ?
C64 C63 C21 120.22(19) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.3(2) . . ?
C65 C64 H64 119.8 . . ?
C23 C65 H65 119.7 . . ?
C64 C65 C23 120.57(19) . . ?
C64 C65 H65 119.7 . . ?
C67 C66 N3 120.63(18) . . ?
C71 C66 N3 118.75(18) . . ?
C71 C66 C67 120.62(18) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.4(2) . . ?
C68 C67 H67 120.3 . . ?
C67 C68 H68 119.9 . . ?
C67 C68 C69 120.2(2) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.1(2) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 C70 119.73(19) . . ?
C66 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?

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
N1 C4 C54 C53 178.7(3) . . . . ?
N1 C5 C6 C7 -179.64(18) . . . . ?
N1 C5 C6 C52 1.3(2) . . . . ?
N1 C5 C45 C46 -179.5(2) . . . . ?
N1 C47 C48 C49 179.2(2) . . . . ?
N1 C47 C52 C6 -0.8(2) . . . . ?
N1 C47 C52 C51 -179.21(19) . . . . ?
N2 C25 C26 C27 35.5(3) . . . . ?
N2 C25 C26 C38 -141.3(2) . . . . ?
N2 C25 C36 N3 1.7(2) . . . . ?
N2 C25 C36 C33 -172.75(19) . . . . ?
N3 C66 C67 C68 -179.60(18) . . . . ?
N3 C66 C71 C70 179.30(17) . . . . ?
C1 C2 C3 C4 -3.0(5) . . . . ?
C1 C53 C54 C4 -0.8(5) . . . . ?
C2 C1 C53 C54 1.3(5) . . . . ?
C2 C3 C4 N1 -176.8(3) . . . . ?
C2 C3 C4 C54 3.6(4) . . . . ?
C3 C4 C54 C53 -1.7(5) . . . . ?
C4 N1 C5 C6 175.1(2) . . . . ?
C4 N1 C5 C45 -4.2(4) . . . . ?
C4 N1 C47 C48 6.2(4) . . . . ?
C4 N1 C47 C52 -175.4(2) . . . . ?
C5 N1 C4 C3 -126.2(3) . . . . ?
C5 N1 C4 C54 53.4(4) . . . . ?
C5 N1 C47 C48 -176.7(2) . . . . ?
C5 N1 C47 C52 1.6(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C52 C47 -0.3(2) . . . . ?
C5 C6 C52 C51 177.8(2) . . . . ?
C5 C45 C46 C8 -1.2(4) . . . . ?
C6 C5 C45 C46 1.2(4) . . . . ?
C6 C7 C8 C9 179.20(17) . . . . ?
C6 C7 C8 C46 1.0(3) . . . . ?
C7 C6 C52 C47 -179.2(2) . . . . ?
C7 C6 C52 C51 -1.1(4) . . . . ?
C7 C8 C9 C10 -38.4(3) . . . . ?
C7 C8 C9 C55 141.8(2) . . . . ?
C7 C8 C46 C45 0.1(3) . . . . ?
C8 C9 C10 C11 -177.67(18) . . . . ?
C8 C9 C55 C56 178.26(19) . . . . ?
C9 C8 C46 C45 -178.1(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C9 C55 C56 C12 -1.0(3) . . . . ?
C10 C9 C55 C56 -1.6(3) . . . . ?
C10 C11 C12 C13 175.05(18) . . . . ?
C10 C11 C12 C56 -2.3(3) . . . . ?
C11 C12 C13 C14 113.7(2) . . . . ?
C11 C12 C13 C57 -64.2(2) . . . . ?
C11 C12 C56 C55 2.9(3) . . . . ?
C12 C13 C14 C15 -177.78(17) . . . . ?
C12 C13 C14 C44 -1.2(3) . . . . ?
C12 C13 C57 C58 176.09(17) . . . . ?
C12 C13 C57 C62 -4.0(3) . . . . ?
C13 C12 C56 C55 -174.41(18) . . . . ?
C13 C14 C15 C16 1.2(3) . . . . ?
C13 C14 C15 C41 177.50(17) . . . . ?
C13 C14 C44 C43 -175.78(19) . . . . ?
C13 C57 C58 C16 2.3(3) . . . . ?
C13 C57 C58 C59 -176.67(17) . . . . ?
C13 C57 C62 C61 177.17(19) . . . . ?
C14 C13 C57 C58 -1.8(3) . . . . ?
C14 C13 C57 C62 178.14(17) . . . . ?
C14 C15 C16 C17 177.69(17) . . . . ?
C14 C15 C16 C58 -0.7(3) . . . . ?
C14 C15 C41 C42 -2.1(3) . . . . ?
C15 C14 C44 C43 0.8(3) . . . . ?
C15 C16 C17 C18 91.8(2) . . . . ?
C15 C16 C17 C39 -88.7(2) . . . . ?
C15 C16 C58 C57 -1.0(3) . . . . ?
C15 C16 C58 C59 177.88(18) . . . . ?
C15 C41 C42 C43 1.8(3) . . . . ?
C16 C15 C41 C42 174.09(19) . . . . ?
C16 C17 C18 C19 178.0(2) . . . . ?
C16 C17 C39 C40 -178.0(2) . . . . ?
C16 C58 C59 C60 179.92(19) . . . . ?
C17 C16 C58 C57 -179.42(17) . . . . ?
C17 C16 C58 C59 -0.5(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C17 C39 C40 C20 -0.2(3) . . . . ?
C18 C17 C39 C40 1.6(3) . . . . ?
C18 C19 C20 C21 -178.0(2) . . . . ?
C18 C19 C20 C40 1.3(3) . . . . ?
C19 C20 C21 C22 144.7(2) . . . . ?
C19 C20 C21 C63 -34.5(3) . . . . ?
C19 C20 C40 C39 -1.3(3) . . . . ?
C20 C21 C22 C23 179.89(19) . . . . ?
C20 C21 C63 C64 178.5(2) . . . . ?
C21 C20 C40 C39 178.0(2) . . . . ?
C21 C22 C23 C24 178.80(19) . . . . ?
C21 C22 C23 C65 2.0(3) . . . . ?
C21 C63 C64 C65 1.2(3) . . . . ?
C22 C21 C63 C64 -0.7(3) . . . . ?
C22 C23 C24 N2 -149.7(2) . . . . ?
C22 C23 C24 N3 27.9(3) . . . . ?
C22 C23 C65 C64 -1.5(3) . . . . ?
C24 N2 C25 C26 174.77(18) . . . . ?
C24 N2 C25 C36 -1.3(2) . . . . ?
C24 N3 C36 C25 -1.4(2) . . . . ?
C24 N3 C36 C33 173.42(18) . . . . ?
C24 N3 C66 C67 -122.4(2) . . . . ?
C24 N3 C66 C71 58.5(3) . . . . ?
C24 C23 C65 C64 -178.4(2) . . . . ?
C25 N2 C24 N3 0.3(2) . . . . ?
C25 N2 C24 C23 178.18(19) . . . . ?
C25 C26 C27 C28 -177.2(2) . . . . ?
C25 C26 C38 C37 176.89(19) . . . . ?
C26 C25 C36 N3 -174.00(19) . . . . ?
C26 C25 C36 C33 11.6(4) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C26 C38 C37 0.0(3) . . . . ?
C27 C28 C29 C37 -0.7(4) . . . . ?
C28 C29 C37 C38 0.4(3) . . . . ?
C29 C37 C38 C26 0.0(3) . . . . ?
C30 C31 C32 C33 0.6(3) . . . . ?
C31 C30 C35 C34 -1.8(3) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C31 C32 C33 C36 -179.55(19) . . . . ?
C32 C33 C34 C35 0.7(3) . . . . ?
C32 C33 C36 N3 -130.4(2) . . . . ?
C32 C33 C36 C25 43.0(3) . . . . ?
C33 C34 C35 C30 0.9(3) . . . . ?
C34 C33 C36 N3 51.6(3) . . . . ?
C34 C33 C36 C25 -135.0(2) . . . . ?
C35 C30 C31 C32 1.1(3) . . . . ?
C36 N3 C24 N2 0.7(2) . . . . ?
C36 N3 C24 C23 -177.09(19) . . . . ?
C36 N3 C66 C67 70.2(3) . . . . ?
C36 N3 C66 C71 -108.9(2) . . . . ?
C36 C25 C26 C27 -149.2(2) . . . . ?
C36 C25 C26 C38 34.0(3) . . . . ?
C36 C33 C34 C35 178.70(18) . . . . ?
C38 C26 C27 C28 -0.4(3) . . . . ?
C39 C17 C18 C19 -1.5(3) . . . . ?
C40 C20 C21 C22 -34.6(3) . . . . ?
C40 C20 C21 C63 146.2(2) . . . . ?
C41 C15 C16 C17 1.5(3) . . . . ?
C41 C15 C16 C58 -176.85(17) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C42 C43 C44 C14 -1.2(3) . . . . ?
C44 C14 C15 C16 -175.49(17) . . . . ?
C44 C14 C15 C41 0.8(3) . . . . ?
C45 C5 C6 C7 -0.2(3) . . . . ?
C45 C5 C6 C52 -179.2(2) . . . . ?
C46 C8 C9 C10 139.9(2) . . . . ?
C46 C8 C9 C55 -40.0(3) . . . . ?
C47 N1 C4 C3 50.3(3) . . . . ?
C47 N1 C4 C54 -130.0(3) . . . . ?
C47 N1 C5 C6 -1.8(2) . . . . ?
C47 N1 C5 C45 178.8(2) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C47 C52 C6 177.74(19) . . . . ?
C48 C47 C52 C51 -0.7(3) . . . . ?
C48 C49 C50 C51 0.3(4) . . . . ?
C49 C50 C51 C52 0.1(3) . . . . ?
C50 C51 C52 C6 -177.8(2) . . . . ?
C50 C51 C52 C47 0.1(3) . . . . ?
C52 C6 C7 C8 177.8(2) . . . . ?
C52 C47 C48 C49 1.0(3) . . . . ?
C53 C1 C2 C3 0.6(5) . . . . ?
C55 C9 C10 C11 2.2(3) . . . . ?
C56 C12 C13 C14 -69.0(3) . . . . ?
C56 C12 C13 C57 113.1(2) . . . . ?
C57 C13 C14 C15 0.0(3) . . . . ?
C57 C13 C14 C44 176.59(18) . . . . ?
C57 C58 C59 C60 -1.1(3) . . . . ?
C58 C16 C17 C18 -89.8(2) . . . . ?
C58 C16 C17 C39 89.7(2) . . . . ?
C58 C57 C62 C61 -2.9(3) . . . . ?
C58 C59 C60 C61 -1.8(3) . . . . ?
C59 C60 C61 C62 2.4(3) . . . . ?
C60 C61 C62 C57 0.0(3) . . . . ?
C62 C57 C58 C16 -177.63(17) . . . . ?
C62 C57 C58 C59 3.4(3) . . . . ?
C63 C21 C22 C23 -0.9(3) . . . . ?
C63 C64 C65 C23 0.0(3) . . . . ?
C65 C23 C24 N2 27.1(3) . . . . ?
C65 C23 C24 N3 -155.3(2) . . . . ?
C66 N3 C24 N2 -168.74(18) . . . . ?
C66 N3 C24 C23 13.5(3) . . . . ?
C66 N3 C36 C25 168.02(18) . . . . ?
C66 N3 C36 C33 -17.2(3) . . . . ?
C66 C67 C68 C69 0.5(3) . . . . ?
C67 C66 C71 C70 0.2(3) . . . . ?
C67 C68 C69 C70 -0.1(3) . . . . ?
C68 C69 C70 C71 -0.2(3) . . . . ?
C69 C70 C71 C66 0.2(3) . . . . ?
C71 C66 C67 C68 -0.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.561 -0.497 0.250 1066.2 54.0 ?
2 -0.567 -0.509 0.750 1066.2 54.1 ?
3 0.000 0.500 0.000 15.9 0.0 ?
4 0.000 0.500 0.500 15.9 0.0 ?
5 0.075 -0.022 0.007 4.1 -0.1 ?
6 0.075 0.022 0.507 4.1 -0.1 ?
7 0.242 0.446 0.110 10.4 0.0 ?
8 0.242 0.554 0.610 10.4 0.0 ?
9 0.258 -0.054 0.390 10.4 0.0 ?
10 0.258 0.054 0.890 10.4 0.0 ?
11 0.425 0.478 0.493 4.1 -0.1 ?
12 0.425 0.522 0.993 4.1 -0.1 ?
13 0.500 0.000 0.500 15.9 0.0 ?
14 0.500 0.000 1.000 15.9 0.0 ?
15 0.575 0.478 0.007 4.1 -0.1 ?
16 0.575 0.522 0.507 4.1 -0.1 ?
17 0.742 0.054 0.610 10.4 0.0 ?
18 0.742 0.946 0.110 10.4 0.0 ?
19 0.758 0.554 0.890 10.4 0.0 ?
20 0.758 0.446 0.390 10.4 0.0 ?
21 0.925 -0.022 0.493 4.1 -0.1 ?
22 0.925 0.022 0.993 4.1 -0.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_mo_vippn_wl0401_run01_screenmo
_database_code_depnum_ccdc_archive 'CCDC 2017513'
loop_
_audit_author_name
_audit_author_address
'Phattananawee Nalaoh'
;Vidyasirimedhi Institute of Science and Technology
Thailand
;
_audit_update_record             
;
2022-01-10 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C71 H47 N3 O, C H Cl3'
_chemical_formula_sum            'C72 H48 Cl3 N3 O'
_chemical_formula_weight         1077.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8323(5)
_cell_length_b                   15.2021(8)
_cell_length_c                   19.9693(11)
_cell_angle_alpha                71.560(2)
_cell_angle_beta                 88.608(2)
_cell_angle_gamma                74.215(2)
_cell_volume                     2718.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0982 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.9314.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            83699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.105
_diffrn_reflns_theta_min         2.084
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6395
_reflns_number_total             10787
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         10787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0690
_refine_ls_restrained_S_all      1.040
_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)+(0.0610P)²+2.6731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1719
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C72(H72)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24),
  C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C49(H49), C50(H50),
  C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62),
 C63(H63), C64(H64), C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.4564(3) -0.22804(16) 0.18319(14) 0.0372(6) Uani 1 1 d . . . . .
N1 N 0.1677(2) 1.05604(17) 0.57251(13) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.3479(3) 1.1400(2) 0.53327(16) 0.0277(7) Uani 1 1 d . . . . .
H1A H 0.402796 1.086298 0.520734 0.033 Uiso 1 1 calc R U . . .
Cl2 Cl 0.0378(2) 0.53873(14) 0.17850(13) 0.1421(8) Uani 1 1 d . . . . .
N2 N 0.3673(3) -0.11946(18) 0.05614(13) 0.0290(6) Uani 1 1 d . . . . .
C2 C 0.2174(3) 1.1388(2) 0.56042(16) 0.0266(7) Uani 1 1 d . . . . .
Cl3 Cl 0.30406(18) 0.58115(11) 0.17488(8) 0.1083(5) Uani 1 1 d . . . . .
N3 N 0.2582(2) 0.03591(18) 0.02818(13) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.1374(3) 1.2175(2) 0.57860(18) 0.0364(8) Uani 1 1 d . . . . .
H3 H 0.045869 1.218710 0.595320 0.044 Uiso 1 1 calc R U . . .
Cl4 Cl 0.23153(19) 0.49991(11) 0.07425(8) 0.1056(5) Uani 1 1 d . . . . .
C4 C 0.1930(4) 1.2942(2) 0.5720(2) 0.0437(9) Uani 1 1 d . . . . .
H4 H 0.140422 1.346947 0.586289 0.052 Uiso 1 1 calc R U . . .
C5 C 0.3229(4) 1.2952(2) 0.54519(19) 0.0394(8) Uani 1 1 d . . . . .
H5 H 0.360088 1.348106 0.541082 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3986(3) 1.2189(2) 0.52436(17) 0.0344(8) Uani 1 1 d . . . . .
H6 H 0.486306 1.220556 0.503696 0.041 Uiso 1 1 calc R U . . .
C7 C 0.1904(3) 0.9958(2) 0.53041(16) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.1452(3) 0.9141(2) 0.56521(16) 0.0249(7) Uani 1 1 d . . . . .
C9 C 0.0884(3) 0.9254(2) 0.63014(17) 0.0286(7) Uani 1 1 d . . . . .
C10 C 0.1061(3) 1.0121(2) 0.63395(17) 0.0286(7) Uani 1 1 d . . . . .
C11 C 0.2429(3) 1.0078(2) 0.46398(17) 0.0271(7) Uani 1 1 d . . . . .
H11 H 0.267883 1.064981 0.438807 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2579(3) 0.9341(2) 0.43552(17) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.293345 0.941610 0.389964 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2225(3) 0.8481(2) 0.47161(16) 0.0252(7) Uani 1 1 d . . . . .
C14 C 0.1623(3) 0.8409(2) 0.53593(16) 0.0272(7) Uani 1 1 d . . . . .
H14 H 0.132459 0.785281 0.560070 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0244(3) 0.8702(2) 0.68389(18) 0.0368(8) Uani 1 1 d . . . . .
H15 H 0.011717 0.811375 0.681770 0.044 Uiso 1 1 calc R U . . .
C16 C -0.0202(4) 0.9021(3) 0.74012(19) 0.0465(9) Uani 1 1 d . . . . .
H16 H -0.067432 0.866372 0.776185 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0034(4) 0.9859(3) 0.74440(19) 0.0446(9) Uani 1 1 d . . . . .
H17 H -0.025258 1.005385 0.784489 0.054 Uiso 1 1 calc R U . . .
C18 C 0.0669(4) 1.0416(2) 0.69262(18) 0.0383(8) Uani 1 1 d . . . . .
H18 H 0.083580 1.098423 0.696639 0.046 Uiso 1 1 calc R U . . .
C19 C 0.2566(3) 0.7651(2) 0.44420(16) 0.0259(7) Uani 1 1 d . . . . .
C20 C 0.2558(3) 0.7761(2) 0.37230(17) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.230841 0.839251 0.338823 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2906(3) 0.6969(2) 0.34845(17) 0.0292(7) Uani 1 1 d . . . . .
H21 H 0.291237 0.706672 0.299061 0.035 Uiso 1 1 calc R U . . .
C22 C 0.3245(3) 0.6038(2) 0.39572(16) 0.0253(7) Uani 1 1 d . . . . .
C23 C 0.3272(3) 0.5924(2) 0.46782(16) 0.0285(7) Uani 1 1 d . . . . .
H23 H 0.351594 0.529197 0.501185 0.034 Uiso 1 1 calc R U . . .
C24 C 0.2953(3) 0.6708(2) 0.49163(17) 0.0278(7) Uani 1 1 d . . . . .
H24 H 0.299718 0.660798 0.541052 0.033 Uiso 1 1 calc R U . . .
C25 C 0.3497(3) 0.5178(2) 0.37153(15) 0.0249(7) Uani 1 1 d . . . . .
C26 C 0.4773(3) 0.4828(2) 0.34258(16) 0.0277(7) Uani 1 1 d . . . . .
C27 C 0.4994(3) 0.3979(2) 0.32212(16) 0.0284(7) Uani 1 1 d . . . . .
C28 C 0.3938(3) 0.3502(2) 0.32998(16) 0.0266(7) Uani 1 1 d . . . . .
C29 C 0.2659(3) 0.3850(2) 0.35846(16) 0.0260(7) Uani 1 1 d . . . . .
C30 C 0.2430(3) 0.4702(2) 0.37865(16) 0.0261(7) Uani 1 1 d . . . . .
C31 C 0.5860(3) 0.5308(2) 0.33218(18) 0.0349(8) Uani 1 1 d . . . . .
H31 H 0.573206 0.586605 0.346166 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7067(4) 0.4985(3) 0.3028(2) 0.0467(9) Uani 1 1 d . . . . .
H32 H 0.777006 0.532287 0.295528 0.056 Uiso 1 1 calc R U . . .
C33 C 0.7288(4) 0.4146(3) 0.2829(2) 0.0470(9) Uani 1 1 d . . . . .
H33 H 0.814015 0.392330 0.262360 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6299(3) 0.3657(2) 0.29279(18) 0.0364(8) Uani 1 1 d . . . . .
H34 H 0.647740 0.308801 0.279905 0.044 Uiso 1 1 calc R U . . .
C35 C 0.4107(3) 0.2649(2) 0.30591(16) 0.0266(7) Uani 1 1 d . . . . .
C36 C 0.3312(3) 0.2718(2) 0.24667(17) 0.0349(8) Uani 1 1 d . . . . .
H36 H 0.269234 0.332605 0.220528 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3394(3) 0.1935(2) 0.22488(17) 0.0338(8) Uani 1 1 d . . . . .
H37 H 0.282595 0.201397 0.184459 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4297(3) 0.1026(2) 0.26096(16) 0.0265(7) Uani 1 1 d . . . . .
C39 C 0.5112(3) 0.0965(2) 0.31911(17) 0.0317(8) Uani 1 1 d . . . . .
H39 H 0.575527 0.036127 0.344370 0.038 Uiso 1 1 calc R U . . .
C40 C 0.5019(3) 0.1751(2) 0.34137(17) 0.0304(7) Uani 1 1 d . . . . .
H40 H 0.559016 0.167543 0.381615 0.036 Uiso 1 1 calc R U . . .
C41 C 0.1568(3) 0.3371(2) 0.37002(18) 0.0342(8) Uani 1 1 d . . . . .
H41 H 0.170664 0.279393 0.358509 0.041 Uiso 1 1 calc R U . . .
C42 C 0.0346(3) 0.3722(2) 0.3969(2) 0.0417(9) Uani 1 1 d . . . . .
H42 H -0.036175 0.338807 0.403884 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0100(3) 0.4573(2) 0.41488(19) 0.0381(8) Uani 1 1 d . . . . .
H43 H -0.076997 0.481458 0.433414 0.046 Uiso 1 1 calc R U . . .
C44 C 0.1109(3) 0.5046(2) 0.40559(17) 0.0334(8) Uani 1 1 d . . . . .
H44 H 0.093133 0.562357 0.417388 0.040 Uiso 1 1 calc R U . . .
C45 C 0.4378(3) 0.0171(2) 0.23874(16) 0.0261(7) Uani 1 1 d . . . . .
C46 C 0.3866(3) 0.0266(2) 0.17182(16) 0.0268(7) Uani 1 1 d . . . . .
H46 H 0.349434 0.089668 0.139262 0.032 Uiso 1 1 calc R U . . .
C47 C 0.3872(3) -0.0525(2) 0.15025(16) 0.0260(7) Uani 1 1 d . . . . .
C48 C 0.4457(3) -0.1457(2) 0.19845(16) 0.0275(7) Uani 1 1 d . . . . .
C49 C 0.4984(3) -0.1559(2) 0.26514(17) 0.0306(7) Uani 1 1 d . . . . .
H49 H 0.537864 -0.218745 0.297587 0.037 Uiso 1 1 calc R U . . .
C50 C 0.4944(3) -0.0767(2) 0.28507(17) 0.0308(7) Uani 1 1 d . . . . .
H50 H 0.530838 -0.085760 0.331141 0.037 Uiso 1 1 calc R U . . .
C51 C 0.3376(3) -0.0443(2) 0.07933(16) 0.0253(7) Uani 1 1 d . . . . .
C52 C 0.3073(3) -0.0881(2) -0.01210(16) 0.0292(7) Uani 1 1 d . . . . .
C53 C 0.2380(3) 0.0083(2) -0.03047(16) 0.0291(7) Uani 1 1 d . . . . .
C54 C 0.3256(3) -0.1575(2) -0.05118(17) 0.0322(8) Uani 1 1 d . . . . .
C55 C 0.3784(4) -0.2553(3) -0.0149(2) 0.0468(9) Uani 1 1 d . . . . .
H55 H 0.398181 -0.276554 0.034921 0.056 Uiso 1 1 calc R U . . .
C56 C 0.4028(4) -0.3227(3) -0.0506(2) 0.0575(11) Uani 1 1 d . . . . .
H56 H 0.440414 -0.389352 -0.025091 0.069 Uiso 1 1 calc R U . . .
C57 C 0.3729(4) -0.2936(3) -0.1222(2) 0.0510(10) Uani 1 1 d . . . . .
H57 H 0.390117 -0.339949 -0.146369 0.061 Uiso 1 1 calc R U . . .
C58 C 0.3182(4) -0.1976(3) -0.1588(2) 0.0463(10) Uani 1 1 d . . . . .
H58 H 0.295369 -0.177294 -0.208309 0.056 Uiso 1 1 calc R U . . .
C59 C 0.2958(4) -0.1297(3) -0.12365(18) 0.0404(9) Uani 1 1 d . . . . .
H59 H 0.259536 -0.063097 -0.149713 0.048 Uiso 1 1 calc R U . . .
C60 C 0.1555(3) 0.0814(2) -0.09470(16) 0.0290(7) Uani 1 1 d . . . . .
C61 C 0.2236(4) 0.1284(3) -0.1491(2) 0.0570(11) Uani 1 1 d . . . . .
H61 H 0.324245 0.110866 -0.146644 0.068 Uiso 1 1 calc R U . . .
C62 C 0.1487(4) 0.2009(3) -0.2073(2) 0.0596(12) Uani 1 1 d . . . . .
H62 H 0.198146 0.233398 -0.244011 0.071 Uiso 1 1 calc R U . . .
C63 C 0.0050(4) 0.2263(3) -0.21288(19) 0.0451(9) Uani 1 1 d . . . . .
H63 H -0.046280 0.276740 -0.252925 0.054 Uiso 1 1 calc R U . . .
C64 C -0.0655(4) 0.1780(3) -0.1596(2) 0.0482(10) Uani 1 1 d . . . . .
H64 H -0.165948 0.193852 -0.163299 0.058 Uiso 1 1 calc R U . . .
C65 C 0.0100(3) 0.1068(2) -0.10096(19) 0.0392(8) Uani 1 1 d . . . . .
H65 H -0.039562 0.074506 -0.064141 0.047 Uiso 1 1 calc R U . . .
C66 C 0.1985(3) 0.1322(2) 0.03101(16) 0.0274(7) Uani 1 1 d . . . . .
C67 C 0.2688(4) 0.2008(3) 0.0033(2) 0.0445(9) Uani 1 1 d . . . . .
H67 H 0.355612 0.185299 -0.017974 0.053 Uiso 1 1 calc R U . . .
C68 C 0.2116(5) 0.2933(3) 0.0068(2) 0.0615(12) Uani 1 1 d . . . . .
H68 H 0.259711 0.341352 -0.011458 0.074 Uiso 1 1 calc R U . . .
C69 C 0.0845(5) 0.3148(3) 0.0371(2) 0.0571(11) Uani 1 1 d . . . . .
H69 H 0.045239 0.377912 0.039715 0.069 Uiso 1 1 calc R U . . .
C70 C 0.0148(4) 0.2466(3) 0.0632(2) 0.0485(10) Uani 1 1 d . . . . .
H70 H -0.073260 0.262555 0.083451 0.058 Uiso 1 1 calc R U . . .
C71 C 0.0710(3) 0.1542(2) 0.06043(18) 0.0365(8) Uani 1 1 d . . . . .
H71 H 0.022218 0.106503 0.078630 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1671(6) 0.5769(3) 0.1241(3) 0.0868(17) Uani 1 1 d . . . . .
H72 H 0.122931 0.643368 0.090906 0.104 Uiso 1 1 calc R U . . .
H1 H 0.435(4) -0.211(3) 0.139(2) 0.075(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C48 1.357(4) . ?
O1 H1 0.86(4) . ?
N1 C2 1.420(4) . ?
N1 C7 1.401(4) . ?
N1 C10 1.408(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.383(4) . ?
C1 C6 1.381(4) . ?
Cl2 C72 1.752(6) . ?
N2 C51 1.324(4) . ?
N2 C52 1.381(4) . ?
C2 C3 1.389(4) . ?
Cl3 C72 1.732(5) . ?
N3 C51 1.368(4) . ?
N3 C53 1.398(4) . ?
N3 C66 1.440(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
Cl4 C72 1.751(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C11 1.387(4) . ?
C8 C9 1.441(4) . ?
C8 C14 1.383(4) . ?
C9 C10 1.401(4) . ?
C9 C15 1.392(4) . ?
C10 C18 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.410(4) . ?
C13 C14 1.386(4) . ?
C13 C19 1.484(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.376(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(4) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C22 C23 1.395(4) . ?
C22 C25 1.491(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(4) . ?
C25 C30 1.409(4) . ?
C26 C27 1.435(4) . ?
C26 C31 1.427(4) . ?
C27 C28 1.399(4) . ?
C27 C34 1.425(4) . ?
C28 C29 1.406(4) . ?
C28 C35 1.488(4) . ?
C29 C30 1.434(4) . ?
C29 C41 1.429(4) . ?
C30 C44 1.423(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.351(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.414(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.352(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(4) . ?
C35 C40 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(4) . ?
C38 C39 1.391(4) . ?
C38 C45 1.484(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.349(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.353(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(4) . ?
C45 C50 1.399(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.398(4) . ?
C47 C48 1.409(4) . ?
C47 C51 1.465(4) . ?
C48 C49 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.373(4) . ?
C50 H50 0.9500 . ?
C52 C53 1.370(4) . ?
C52 C54 1.471(4) . ?
C53 C60 1.482(4) . ?
C54 C55 1.386(5) . ?
C54 C59 1.387(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.371(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.368(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.391(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(5) . ?
C60 C65 1.375(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.378(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.357(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.378(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(4) . ?
C66 C71 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.379(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.357(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.380(5) . ?
C71 H71 0.9500 . ?
C72 H72 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 O1 H1 107(3) . . ?
C7 N1 C2 125.8(3) . . ?
C7 N1 C10 107.8(2) . . ?
C10 N1 C2 125.8(2) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C6 C1 C2 120.1(3) . . ?
C51 N2 C52 107.7(3) . . ?
C1 C2 N1 120.3(3) . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 N1 120.0(3) . . ?
C51 N3 C53 107.5(2) . . ?
C51 N3 C66 129.1(2) . . ?
C53 N3 C66 123.4(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 108.8(3) . . ?
C11 C7 N1 130.5(3) . . ?
C11 C7 C8 120.6(3) . . ?
C7 C8 C9 107.5(3) . . ?
C14 C8 C7 120.2(3) . . ?
C14 C8 C9 132.3(3) . . ?
C10 C9 C8 106.9(3) . . ?
C15 C9 C8 133.3(3) . . ?
C15 C9 C10 119.8(3) . . ?
C9 C10 N1 109.0(3) . . ?
C18 C10 N1 130.3(3) . . ?
C18 C10 C9 120.8(3) . . ?
C7 C11 H11 121.0 . . ?
C12 C11 C7 118.0(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.4(3) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C19 121.3(3) . . ?
C14 C13 C12 118.0(3) . . ?
C14 C13 C19 120.5(3) . . ?
C8 C14 C13 120.5(3) . . ?
C8 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C9 C15 H15 120.5 . . ?
C16 C15 C9 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(3) . . ?
C18 C17 H17 119.0 . . ?
C10 C18 H18 121.1 . . ?
C17 C18 C10 117.9(3) . . ?
C17 C18 H18 121.1 . . ?
C20 C19 C13 122.9(3) . . ?
C20 C19 C24 117.4(3) . . ?
C24 C19 C13 119.7(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 C25 121.9(3) . . ?
C23 C22 C25 120.1(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C22 121.7(3) . . ?
C30 C25 C22 118.7(3) . . ?
C30 C25 C26 119.6(3) . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 C31 121.4(3) . . ?
C31 C26 C27 118.6(3) . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 C34 122.0(3) . . ?
C34 C27 C26 117.8(3) . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 C35 121.4(3) . . ?
C29 C28 C35 118.5(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 C41 122.3(3) . . ?
C41 C29 C30 117.7(3) . . ?
C25 C30 C29 120.1(3) . . ?
C25 C30 C44 121.5(3) . . ?
C44 C30 C29 118.3(3) . . ?
C26 C31 H31 119.4 . . ?
C32 C31 C26 121.3(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C27 C34 H34 119.3 . . ?
C33 C34 C27 121.4(3) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C28 120.6(3) . . ?
C40 C35 C28 122.5(3) . . ?
C40 C35 C36 116.8(3) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.2(3) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(3) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C45 121.9(3) . . ?
C39 C38 C37 116.4(3) . . ?
C39 C38 C45 121.7(3) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 C38 122.2(3) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.1(3) . . ?
C39 C40 H40 119.5 . . ?
C29 C41 H41 119.3 . . ?
C42 C41 C29 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(3) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(3) . . ?
C44 C43 H43 120.2 . . ?
C30 C44 H44 119.1 . . ?
C43 C44 C30 121.8(3) . . ?
C43 C44 H44 119.1 . . ?
C46 C45 C38 121.5(3) . . ?
C46 C45 C50 117.3(3) . . ?
C50 C45 C38 121.2(3) . . ?
C45 C46 H46 118.5 . . ?
C45 C46 C47 123.0(3) . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 117.9(3) . . ?
C46 C47 C51 123.9(3) . . ?
C48 C47 C51 118.1(3) . . ?
O1 C48 C47 123.6(3) . . ?
O1 C48 C49 116.9(3) . . ?
C49 C48 C47 119.5(3) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.1(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 H50 119.4 . . ?
C49 C50 C45 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
N2 C51 N3 109.9(3) . . ?
N2 C51 C47 121.8(3) . . ?
N3 C51 C47 128.4(3) . . ?
N2 C52 C54 119.2(3) . . ?
C53 C52 N2 109.0(3) . . ?
C53 C52 C54 131.8(3) . . ?
N3 C53 C60 119.4(3) . . ?
C52 C53 N3 105.9(3) . . ?
C52 C53 C60 134.7(3) . . ?
C55 C54 C52 119.1(3) . . ?
C55 C54 C59 117.8(3) . . ?
C59 C54 C52 123.0(3) . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.6(3) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.1(4) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 C58 121.2(4) . . ?
C54 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C53 120.1(3) . . ?
C61 C60 C65 117.9(3) . . ?
C65 C60 C53 122.0(3) . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 121.1(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C62 C63 H63 120.5 . . ?
C62 C63 C64 119.0(3) . . ?
C64 C63 H63 120.5 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 121.3(3) . . ?
C60 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C67 C66 N3 119.5(3) . . ?
C67 C66 C71 121.0(3) . . ?
C71 C66 N3 119.5(3) . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.7 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69 119.7 . . ?
C69 C70 H70 119.8 . . ?
C69 C70 C71 120.4(4) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 C70 119.1(3) . . ?
C66 C71 H71 120.4 . . ?
C70 C71 H71 120.4 . . ?
Cl2 C72 H72 108.6 . . ?
Cl3 C72 Cl2 110.1(3) . . ?
Cl3 C72 Cl4 110.5(3) . . ?
Cl3 C72 H72 108.6 . . ?
Cl4 C72 Cl2 110.5(3) . . ?
Cl4 C72 H72 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C48 C49 C50 178.9(3) . . . . ?
N1 C2 C3 C4 174.6(3) . . . . ?
N1 C7 C8 C9 1.9(3) . . . . ?
N1 C7 C8 C14 -177.1(3) . . . . ?
N1 C7 C11 C12 178.1(3) . . . . ?
N1 C10 C18 C17 177.6(3) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
N2 C52 C53 N3 0.6(3) . . . . ?
N2 C52 C53 C60 179.8(3) . . . . ?
N2 C52 C54 C55 12.2(4) . . . . ?
N2 C52 C54 C59 -166.0(3) . . . . ?
C2 N1 C7 C8 170.7(3) . . . . ?
C2 N1 C7 C11 -11.4(5) . . . . ?
C2 N1 C10 C9 -172.1(3) . . . . ?
C2 N1 C10 C18 6.8(5) . . . . ?
C2 C1 C6 C5 2.9(5) . . . . ?
C2 C3 C4 C5 2.7(5) . . . . ?
N3 C53 C60 C61 94.7(4) . . . . ?
N3 C53 C60 C65 -83.0(4) . . . . ?
N3 C66 C67 C68 -179.3(3) . . . . ?
N3 C66 C71 C70 179.7(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -3.0(5) . . . . ?
C6 C1 C2 N1 -177.3(3) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C7 N1 C2 C1 -35.9(4) . . . . ?
C7 N1 C2 C3 146.8(3) . . . . ?
C7 N1 C10 C9 -0.8(3) . . . . ?
C7 N1 C10 C18 178.2(3) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C7 C8 C9 C15 177.2(3) . . . . ?
C7 C8 C14 C13 -0.8(4) . . . . ?
C7 C11 C12 C13 -0.3(4) . . . . ?
C8 C7 C11 C12 -4.2(4) . . . . ?
C8 C9 C10 N1 1.9(3) . . . . ?
C8 C9 C10 C18 -177.2(3) . . . . ?
C8 C9 C15 C16 -179.6(3) . . . . ?
C9 C8 C14 C13 -179.4(3) . . . . ?
C9 C10 C18 C17 -3.5(5) . . . . ?
C9 C15 C16 C17 -2.5(5) . . . . ?
C10 N1 C2 C1 134.0(3) . . . . ?
C10 N1 C2 C3 -43.3(4) . . . . ?
C10 N1 C7 C8 -0.7(3) . . . . ?
C10 N1 C7 C11 177.2(3) . . . . ?
C10 C9 C15 C16 -0.1(5) . . . . ?
C11 C7 C8 C9 -176.3(3) . . . . ?
C11 C7 C8 C14 4.8(4) . . . . ?
C11 C12 C13 C14 4.2(4) . . . . ?
C11 C12 C13 C19 -172.1(3) . . . . ?
C12 C13 C14 C8 -3.6(4) . . . . ?
C12 C13 C19 C20 -33.4(4) . . . . ?
C12 C13 C19 C24 144.7(3) . . . . ?
C13 C19 C20 C21 178.8(3) . . . . ?
C13 C19 C24 C23 179.9(3) . . . . ?
C14 C8 C9 C10 176.4(3) . . . . ?
C14 C8 C9 C15 -4.0(6) . . . . ?
C14 C13 C19 C20 150.4(3) . . . . ?
C14 C13 C19 C24 -31.4(4) . . . . ?
C15 C9 C10 N1 -177.7(3) . . . . ?
C15 C9 C10 C18 3.2(5) . . . . ?
C15 C16 C17 C18 2.2(6) . . . . ?
C16 C17 C18 C10 0.9(5) . . . . ?
C19 C13 C14 C8 172.7(3) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C19 C24 C23 -1.9(4) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C20 C21 C22 C25 174.4(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C21 C22 C25 C26 76.7(4) . . . . ?
C21 C22 C25 C30 -103.9(3) . . . . ?
C22 C23 C24 C19 1.1(4) . . . . ?
C22 C25 C26 C27 177.9(3) . . . . ?
C22 C25 C26 C31 -2.8(5) . . . . ?
C22 C25 C30 C29 -177.6(3) . . . . ?
C22 C25 C30 C44 2.5(4) . . . . ?
C23 C22 C25 C26 -106.8(3) . . . . ?
C23 C22 C25 C30 72.6(4) . . . . ?
C24 C19 C20 C21 0.6(4) . . . . ?
C25 C22 C23 C24 -175.7(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C25 C26 C27 C34 179.7(3) . . . . ?
C25 C26 C31 C32 -178.3(3) . . . . ?
C25 C30 C44 C43 -177.6(3) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C26 C25 C30 C44 -178.1(3) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
C26 C27 C28 C35 176.9(3) . . . . ?
C26 C27 C34 C33 -1.5(5) . . . . ?
C26 C31 C32 C33 -1.2(6) . . . . ?
C27 C26 C31 C32 0.9(5) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C27 C28 C29 C41 -177.7(3) . . . . ?
C27 C28 C35 C36 -108.7(3) . . . . ?
C27 C28 C35 C40 72.9(4) . . . . ?
C28 C27 C34 C33 177.4(3) . . . . ?
C28 C29 C30 C25 -1.5(4) . . . . ?
C28 C29 C30 C44 178.4(3) . . . . ?
C28 C29 C41 C42 -179.5(3) . . . . ?
C28 C35 C36 C37 -177.0(3) . . . . ?
C28 C35 C40 C39 177.6(3) . . . . ?
C29 C28 C35 C36 68.7(4) . . . . ?
C29 C28 C35 C40 -109.7(3) . . . . ?
C29 C30 C44 C43 2.5(5) . . . . ?
C29 C41 C42 C43 -0.2(5) . . . . ?
C30 C25 C26 C27 -1.5(4) . . . . ?
C30 C25 C26 C31 177.8(3) . . . . ?
C30 C29 C41 C42 2.0(5) . . . . ?
C31 C26 C27 C28 -178.5(3) . . . . ?
C31 C26 C27 C34 0.4(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 C27 1.3(6) . . . . ?
C34 C27 C28 C29 -179.3(3) . . . . ?
C34 C27 C28 C35 -1.9(5) . . . . ?
C35 C28 C29 C30 -176.6(3) . . . . ?
C35 C28 C29 C41 4.9(4) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C36 C35 C40 C39 -0.9(5) . . . . ?
C36 C37 C38 C39 -0.8(5) . . . . ?
C36 C37 C38 C45 178.9(3) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C37 C38 C45 C46 17.3(4) . . . . ?
C37 C38 C45 C50 -161.2(3) . . . . ?
C38 C39 C40 C35 -0.6(5) . . . . ?
C38 C45 C46 C47 -177.3(3) . . . . ?
C38 C45 C50 C49 178.2(3) . . . . ?
C39 C38 C45 C46 -163.0(3) . . . . ?
C39 C38 C45 C50 18.5(4) . . . . ?
C40 C35 C36 C37 1.5(5) . . . . ?
C41 C29 C30 C25 177.0(3) . . . . ?
C41 C29 C30 C44 -3.0(4) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C42 C43 C44 C30 -0.6(5) . . . . ?
C45 C38 C39 C40 -178.3(3) . . . . ?
C45 C46 C47 C48 -1.5(4) . . . . ?
C45 C46 C47 C51 -178.1(3) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C46 C47 C48 O1 -178.0(3) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C46 C47 C51 N2 165.3(3) . . . . ?
C46 C47 C51 N3 -14.7(5) . . . . ?
C47 C48 C49 C50 0.0(5) . . . . ?
C48 C47 C51 N2 -11.3(4) . . . . ?
C48 C47 C51 N3 168.8(3) . . . . ?
C48 C49 C50 C45 -0.3(5) . . . . ?
C50 C45 C46 C47 1.3(4) . . . . ?
C51 N2 C52 C53 -0.7(3) . . . . ?
C51 N2 C52 C54 179.3(3) . . . . ?
C51 N3 C53 C52 -0.3(3) . . . . ?
C51 N3 C53 C60 -179.7(3) . . . . ?
C51 N3 C66 C67 97.5(4) . . . . ?
C51 N3 C66 C71 -83.4(4) . . . . ?
C51 C47 C48 O1 -1.2(4) . . . . ?
C51 C47 C48 C49 177.6(3) . . . . ?
C52 N2 C51 N3 0.5(3) . . . . ?
C52 N2 C51 C47 -179.4(3) . . . . ?
C52 C53 C60 C61 -84.5(5) . . . . ?
C52 C53 C60 C65 97.8(4) . . . . ?
C52 C54 C55 C56 -177.3(3) . . . . ?
C52 C54 C59 C58 178.3(3) . . . . ?
C53 N3 C51 N2 -0.1(3) . . . . ?
C53 N3 C51 C47 179.8(3) . . . . ?
C53 N3 C66 C67 -84.8(4) . . . . ?
C53 N3 C66 C71 94.2(4) . . . . ?
C53 C52 C54 C55 -167.8(3) . . . . ?
C53 C52 C54 C59 14.0(5) . . . . ?
C53 C60 C61 C62 -175.9(4) . . . . ?
C53 C60 C65 C64 176.9(3) . . . . ?
C54 C52 C53 N3 -179.4(3) . . . . ?
C54 C52 C53 C60 -0.2(6) . . . . ?
C54 C55 C56 C57 -1.0(6) . . . . ?
C55 C54 C59 C58 0.0(5) . . . . ?
C55 C56 C57 C58 -0.3(6) . . . . ?
C56 C57 C58 C59 1.4(6) . . . . ?
C57 C58 C59 C54 -1.3(5) . . . . ?
C59 C54 C55 C56 1.1(5) . . . . ?
C60 C61 C62 C63 -1.2(7) . . . . ?
C61 C60 C65 C64 -0.8(5) . . . . ?
C61 C62 C63 C64 -0.6(6) . . . . ?
C62 C63 C64 C65 1.7(6) . . . . ?
C63 C64 C65 C60 -1.0(6) . . . . ?
C65 C60 C61 C62 1.9(6) . . . . ?
C66 N3 C51 N2 177.8(3) . . . . ?
C66 N3 C51 C47 -2.3(5) . . . . ?
C66 N3 C53 C52 -178.3(3) . . . . ?
C66 N3 C53 C60 2.3(4) . . . . ?
C66 C67 C68 C69 -0.9(6) . . . . ?
C67 C66 C71 C70 -1.2(5) . . . . ?
C67 C68 C69 C70 -0.2(7) . . . . ?
C68 C69 C70 C71 0.6(6) . . . . ?
C69 C70 C71 C66 0.1(5) . . . . ?
C71 C66 C67 C68 1.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
