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

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

data_0922czdx1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1993620'
loop_
_audit_author_name
_audit_author_address
'Yafei Wang'
;Changzhou University
China
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-09-22
_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         'C72 H62 N4 O2 S'
_chemical_formula_sum            'C72 H62 N4 O2 S'
_chemical_formula_weight         1047.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   12.0494(3)
_cell_length_b                   34.7102(12)
_cell_length_c                   15.7587(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2790(10)
_cell_angle_gamma                90
_cell_volume                     6522.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.267
_cell_measurement_theta_min      2.616
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1129 before and 0.0514 after correction. The Ratio of minimum to maximum transmission is 0.9466. 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    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56832
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8541
_reflns_number_total             13263
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         13263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.016
_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)+(0.0765P)²+3.6711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1765
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C57(H57), C38(H38), C55(H55), C33(H33), C35(H35), C39(H39), C41(H41),
 C42(H42), C14(H14), C71(H71), C17(H17), C54(H54), C20(H20), C68(H68), C21(H21),
  C36(H36), C50(H50), C49(H49), C69(H69), C32(H32), C52(H52), C70(H70),
 C11(H11), C51(H51), C13(H13), C12(H12), C59(H59), C26(H26), C63(H63), C29(H29),
  C2(H2), C60(H60), C61(H61), C5(H5), C28(H28), C27(H27), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C66(H66A,H66B,
 H66C), C23(H23A,H23B,H23C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C8(H8A,H8B,
 H8C)
;
_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
S1 S 0.59077(5) 0.48912(2) 0.67154(5) 0.03885(17) Uani 1 1 d . . . . .
O2 O 0.64681(15) 0.50524(5) 0.75003(13) 0.0481(5) Uani 1 1 d . . . . .
O1 O 0.53631(15) 0.51401(5) 0.60545(13) 0.0457(5) Uani 1 1 d . . . . .
N3 N 0.78328(16) 0.23805(5) 0.44788(13) 0.0361(5) Uani 1 1 d . . . . .
N4 N 0.91485(16) 0.39187(5) 0.51530(14) 0.0375(5) Uani 1 1 d . . . . .
N1 N 0.25057(17) 0.37694(6) 0.76003(15) 0.0431(5) Uani 1 1 d . . . . .
N2 N 0.38029(17) 0.22096(6) 0.78103(15) 0.0439(5) Uani 1 1 d . . . . .
C72 C 0.74413(18) 0.22309(7) 0.36624(16) 0.0349(6) Uani 1 1 d . . . . .
C57 C 0.91700(19) 0.29125(7) 0.44080(16) 0.0358(6) Uani 1 1 d . . . . .
H57 H 0.965763 0.273718 0.418209 0.043 Uiso 1 1 calc R . . . .
C40 C 0.83924(19) 0.41620(6) 0.55358(17) 0.0364(6) Uani 1 1 d . . . . .
C44 C 0.95202(18) 0.32904(7) 0.45618(15) 0.0316(5) Uani 1 1 d . . . . .
C38 C 0.6732(2) 0.45533(7) 0.53804(18) 0.0388(6) Uani 1 1 d . . . . .
H38 H 0.611181 0.466798 0.502989 0.047 Uiso 1 1 calc R . . . .
C55 C 0.7408(2) 0.30361(7) 0.48726(17) 0.0386(6) Uani 1 1 d . . . . .
H55 H 0.668275 0.295325 0.496236 0.046 Uiso 1 1 calc R . . . .
C48 C 1.08778(18) 0.38403(7) 0.45372(16) 0.0337(5) Uani 1 1 d . . . . .
C34 C 0.4892(2) 0.45578(7) 0.69772(17) 0.0364(6) Uani 1 1 d . . . . .
C43 C 0.87989(18) 0.35426(6) 0.49149(16) 0.0328(5) Uani 1 1 d . . . . .
C37 C 0.6886(2) 0.46066(7) 0.62564(17) 0.0364(6) Uani 1 1 d . . . . .
C18 C 0.20588(19) 0.31005(7) 0.78413(17) 0.0366(6) Uani 1 1 d . . . . .
C19 C 0.28361(19) 0.33795(7) 0.76521(18) 0.0391(6) Uani 1 1 d . . . . .
C53 C 1.01547(19) 0.40723(7) 0.49377(16) 0.0358(6) Uani 1 1 d . . . . .
C33 C 0.4915(2) 0.44507(7) 0.78227(19) 0.0436(6) Uani 1 1 d . . . . .
H33 H 0.546905 0.455152 0.825582 0.052 Uiso 1 1 calc R . . . .
C56 C 0.81354(19) 0.27818(7) 0.45718(16) 0.0359(6) Uani 1 1 d . . . . .
C35 C 0.4094(2) 0.44144(7) 0.63379(19) 0.0445(6) Uani 1 1 d . . . . .
H35 H 0.409061 0.449196 0.575936 0.053 Uiso 1 1 calc R . . . .
C25 C 0.0870(2) 0.36248(8) 0.82762(18) 0.0436(6) Uani 1 1 d . . . . .
C39 C 0.7498(2) 0.43289(7) 0.50174(17) 0.0390(6) Uani 1 1 d . . . . .
H39 H 0.740603 0.429054 0.441443 0.047 Uiso 1 1 calc R . . . .
C41 C 0.8558(2) 0.42213(7) 0.64101(18) 0.0439(6) Uani 1 1 d . . . . .
H41 H 0.918410 0.410871 0.675726 0.053 Uiso 1 1 calc R . . . .
C45 C 1.06802(19) 0.34119(7) 0.43804(16) 0.0357(5) Uani 1 1 d . . . . .
C67 C 0.70949(19) 0.18434(7) 0.36067(18) 0.0387(6) Uani 1 1 d . . . . .
C16 C 0.3476(2) 0.26089(7) 0.77782(18) 0.0422(6) Uani 1 1 d . . . . .
C30 C 0.1645(2) 0.38953(8) 0.80593(19) 0.0462(7) Uani 1 1 d . . . . .
C42 C 0.7801(2) 0.44473(7) 0.67824(18) 0.0437(6) Uani 1 1 d . . . . .
H42 H 0.790615 0.449176 0.738342 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4141(2) 0.22424(8) 0.93640(19) 0.0465(7) Uani 1 1 d . . . . .
H14 H 0.397112 0.250974 0.933823 0.056 Uiso 1 1 calc R . . . .
C71 C 0.74371(19) 0.24524(8) 0.29244(17) 0.0410(6) Uani 1 1 d . . . . .
H71 H 0.761841 0.271870 0.296847 0.049 Uiso 1 1 calc R . . . .
C17 C 0.2406(2) 0.27180(7) 0.79104(17) 0.0406(6) Uani 1 1 d . . . . .
H17 H 0.189841 0.252688 0.805154 0.049 Uiso 1 1 calc R . . . .
C54 C 0.77385(19) 0.34125(7) 0.50435(17) 0.0381(6) Uani 1 1 d . . . . .
H54 H 0.723370 0.358676 0.525299 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3908(2) 0.32668(7) 0.75187(19) 0.0444(6) Uani 1 1 d . . . . .
H20 H 0.442752 0.345523 0.738382 0.053 Uiso 1 1 calc R . . . .
C68 C 0.6870(2) 0.16799(8) 0.27958(19) 0.0466(7) Uani 1 1 d . . . . .
H68 H 0.668454 0.141416 0.274492 0.056 Uiso 1 1 calc R . . . .
C21 C 0.4223(2) 0.28834(7) 0.75809(19) 0.0443(6) Uani 1 1 d . . . . .
H21 H 0.495521 0.280948 0.748741 0.053 Uiso 1 1 calc R . . . .
C58 C 0.8342(2) 0.21217(7) 0.51113(17) 0.0417(6) Uani 1 1 d . . . . .
C36 C 0.3295(2) 0.41551(7) 0.65494(19) 0.0455(7) Uani 1 1 d . . . . .
H36 H 0.274086 0.405439 0.611655 0.055 Uiso 1 1 calc R . . . .
C31 C 0.3317(2) 0.40460(7) 0.73913(18) 0.0400(6) Uani 1 1 d . . . . .
C50 C 1.2081(2) 0.43972(8) 0.4446(2) 0.0527(7) Uani 1 1 d . . . . .
H50 H 1.272928 0.450714 0.426456 0.063 Uiso 1 1 calc R . . . .
C49 C 1.1829(2) 0.40131(8) 0.43002(18) 0.0444(6) Uani 1 1 d . . . . .
H49 H 1.232612 0.385999 0.402633 0.053 Uiso 1 1 calc R . . . .
C69 C 0.6910(2) 0.18936(9) 0.20612(19) 0.0503(7) Uani 1 1 d . . . . .
H69 H 0.676189 0.177425 0.151412 0.060 Uiso 1 1 calc R . . . .
C15 C 0.41246(19) 0.20345(7) 0.86117(19) 0.0435(7) Uani 1 1 d . . . . .
C22 C 0.08597(19) 0.32240(7) 0.79000(18) 0.0403(6) Uani 1 1 d . . . . .
C32 C 0.4113(2) 0.41925(8) 0.80289(19) 0.0462(7) Uani 1 1 d . . . . .
H32 H 0.411188 0.411680 0.860813 0.055 Uiso 1 1 calc R . . . .
C52 C 1.0419(2) 0.44582(7) 0.51091(19) 0.0453(6) Uani 1 1 d . . . . .
H52 H 0.994045 0.461211 0.539918 0.054 Uiso 1 1 calc R . . . .
C70 C 0.7167(2) 0.22820(9) 0.21248(19) 0.0501(7) Uani 1 1 d . . . . .
H70 H 0.715773 0.243231 0.162013 0.060 Uiso 1 1 calc R . . . .
C10 C 0.4442(2) 0.16446(7) 0.8642(2) 0.0465(7) Uani 1 1 d . . . . .
C65 C 0.6955(2) 0.16356(7) 0.44329(19) 0.0454(6) Uani 1 1 d . . . . .
C11 C 0.4670(2) 0.14706(9) 0.9444(2) 0.0538(8) Uani 1 1 d . . . . .
H11 H 0.485170 0.120416 0.947550 0.065 Uiso 1 1 calc R . . . .
C51 C 1.1373(2) 0.46189(8) 0.4860(2) 0.0543(8) Uani 1 1 d . . . . .
H51 H 1.154179 0.488287 0.497398 0.065 Uiso 1 1 calc R . . . .
C13 C 0.4403(2) 0.20634(9) 1.0155(2) 0.0542(8) Uani 1 1 d . . . . .
H13 H 0.441888 0.220770 1.066847 0.065 Uiso 1 1 calc R . . . .
C1 C 0.3492(2) 0.19833(8) 0.7067(2) 0.0511(7) Uani 1 1 d . . . . .
C12 C 0.4642(2) 0.16713(9) 1.0189(2) 0.0567(8) Uani 1 1 d . . . . .
H12 H 0.478509 0.154330 1.072673 0.068 Uiso 1 1 calc R . . . .
C59 C 0.9204(3) 0.22392(9) 0.57413(19) 0.0566(8) Uani 1 1 d . . . . .
H59 H 0.941014 0.250334 0.579031 0.068 Uiso 1 1 calc R . . . .
C7 C 0.4643(2) 0.14427(8) 0.7825(2) 0.0559(8) Uani 1 1 d . . . . .
C64 C 0.7982(2) 0.17373(7) 0.50708(18) 0.0452(6) Uani 1 1 d . . . . .
C62 C 0.5898(2) 0.17941(9) 0.4768(2) 0.0605(8) Uani 1 1 d . . . . .
H62A H 0.596067 0.207439 0.483214 0.091 Uiso 1 1 calc GR . . . .
H62B H 0.583370 0.167716 0.532466 0.091 Uiso 1 1 calc GR . . . .
H62C H 0.523117 0.173100 0.435867 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.0072(3) 0.37470(9) 0.8771(2) 0.0639(9) Uani 1 1 d . . . . .
H26 H -0.043894 0.356456 0.894376 0.077 Uiso 1 1 calc R . . . .
C46 C 1.0764(3) 0.33210(10) 0.3438(2) 0.0699(10) Uani 1 1 d . . . . .
H46A H 1.062969 0.304550 0.333221 0.105 Uiso 1 1 calc GR . . . .
H46B H 1.151374 0.338848 0.331492 0.105 Uiso 1 1 calc GR . . . .
H46C H 1.020042 0.347090 0.306622 0.105 Uiso 1 1 calc GR . . . .
C47 C 1.1590(2) 0.31852(8) 0.4945(2) 0.0594(9) Uani 1 1 d . . . . .
H47A H 1.156299 0.324615 0.554867 0.089 Uiso 1 1 calc GR . . . .
H47B H 1.232659 0.325525 0.479784 0.089 Uiso 1 1 calc GR . . . .
H47C H 1.146326 0.290863 0.485001 0.089 Uiso 1 1 calc GR . . . .
C66 C 0.6815(3) 0.11995(8) 0.4311(2) 0.0628(9) Uani 1 1 d . . . . .
H66A H 0.615714 0.114712 0.388343 0.094 Uiso 1 1 calc GR . . . .
H66B H 0.671200 0.107995 0.485729 0.094 Uiso 1 1 calc GR . . . .
H66C H 0.748525 0.109243 0.411284 0.094 Uiso 1 1 calc GR . . . .
C23 C 0.0232(2) 0.32570(9) 0.6966(2) 0.0586(8) Uani 1 1 d . . . . .
H23A H 0.059163 0.345525 0.665565 0.088 Uiso 1 1 calc GR . . . .
H23B H -0.055198 0.332754 0.698073 0.088 Uiso 1 1 calc GR . . . .
H23C H 0.026348 0.300885 0.667320 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.3822(2) 0.15956(9) 0.7073(2) 0.0598(8) Uani 1 1 d . . . . .
C63 C 0.8561(3) 0.14742(9) 0.5633(2) 0.0643(9) Uani 1 1 d . . . . .
H63 H 0.834073 0.121125 0.560572 0.077 Uiso 1 1 calc R . . . .
C9 C 0.5830(3) 0.15601(10) 0.7656(2) 0.0660(9) Uani 1 1 d . . . . .
H9A H 0.585456 0.183923 0.756660 0.099 Uiso 1 1 calc GR . . . .
H9B H 0.600617 0.142692 0.714353 0.099 Uiso 1 1 calc GR . . . .
H9C H 0.638041 0.148864 0.815046 0.099 Uiso 1 1 calc GR . . . .
C24 C 0.0232(2) 0.29324(9) 0.8365(2) 0.0585(8) Uani 1 1 d . . . . .
H24A H 0.024603 0.268110 0.808354 0.088 Uiso 1 1 calc GR . . . .
H24B H -0.054691 0.301644 0.835084 0.088 Uiso 1 1 calc GR . . . .
H24C H 0.059081 0.291101 0.896220 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.1556(3) 0.42784(9) 0.8289(3) 0.0708(10) Uani 1 1 d . . . . .
H29 H 0.206376 0.446289 0.812018 0.085 Uiso 1 1 calc R . . . .
C2 C 0.2886(3) 0.21437(10) 0.6333(2) 0.0663(9) Uani 1 1 d . . . . .
H2 H 0.268012 0.240797 0.632880 0.080 Uiso 1 1 calc R . . . .
C60 C 0.9762(3) 0.19714(11) 0.6296(2) 0.0780(11) Uani 1 1 d . . . . .
H60 H 1.035598 0.205116 0.672208 0.094 Uiso 1 1 calc R . . . .
C61 C 0.9456(3) 0.15888(11) 0.6231(2) 0.0806(11) Uani 1 1 d . . . . .
H61 H 0.985980 0.140357 0.659768 0.097 Uiso 1 1 calc R . . . .
C5 C 0.3475(3) 0.13767(12) 0.6346(3) 0.0884(13) Uani 1 1 d . . . . .
H5 H 0.366583 0.111113 0.634903 0.106 Uiso 1 1 calc R . . . .
C28 C 0.0733(3) 0.43943(11) 0.8763(3) 0.0941(14) Uani 1 1 d . . . . .
H28 H 0.067103 0.465783 0.891158 0.113 Uiso 1 1 calc R . . . .
C27 C 0.0003(3) 0.41259(11) 0.9018(3) 0.0927(14) Uani 1 1 d . . . . .
H27 H -0.054459 0.420221 0.936208 0.111 Uiso 1 1 calc R . . . .
C8 C 0.4601(4) 0.10029(9) 0.7905(3) 0.0871(12) Uani 1 1 d . . . . .
H8A H 0.508433 0.092158 0.842827 0.131 Uiso 1 1 calc GR . . . .
H8B H 0.486301 0.088439 0.740564 0.131 Uiso 1 1 calc GR . . . .
H8C H 0.382789 0.092152 0.793289 0.131 Uiso 1 1 calc GR . . . .
C3 C 0.2578(4) 0.19191(13) 0.5602(3) 0.0943(13) Uani 1 1 d . . . . .
H3 H 0.217834 0.203174 0.509956 0.113 Uiso 1 1 calc R . . . .
C4 C 0.2855(4) 0.15332(14) 0.5610(3) 0.1100(17) Uani 1 1 d . . . . .
H4 H 0.262732 0.137643 0.512223 0.132 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
S1 O2 1.435(2) . ?
S1 O1 1.4370(19) . ?
S1 C34 1.776(2) . ?
S1 C37 1.771(2) . ?
N3 C72 1.404(3) . ?
N3 C56 1.442(3) . ?
N3 C58 1.414(3) . ?
N4 C40 1.437(3) . ?
N4 C43 1.406(3) . ?
N4 C53 1.410(3) . ?
N1 C19 1.410(3) . ?
N1 C30 1.416(3) . ?
N1 C31 1.442(3) . ?
N2 C16 1.440(3) . ?
N2 C15 1.405(3) . ?
N2 C1 1.415(4) . ?
C72 C67 1.408(3) . ?
C72 C71 1.394(4) . ?
C57 H57 0.9500 . ?
C57 C44 1.388(3) . ?
C57 C56 1.385(3) . ?
C40 C39 1.383(4) . ?
C40 C41 1.379(4) . ?
C44 C43 1.404(3) . ?
C44 C45 1.526(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.379(4) . ?
C38 C39 1.392(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(3) . ?
C55 C54 1.381(3) . ?
C48 C53 1.402(3) . ?
C48 C45 1.521(3) . ?
C48 C49 1.391(3) . ?
C34 C33 1.380(4) . ?
C34 C35 1.381(4) . ?
C43 C54 1.397(3) . ?
C37 C42 1.394(4) . ?
C18 C19 1.409(3) . ?
C18 C17 1.392(3) . ?
C18 C22 1.523(3) . ?
C19 C20 1.394(3) . ?
C53 C52 1.394(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.391(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C25 C30 1.401(3) . ?
C25 C22 1.511(4) . ?
C25 C26 1.388(4) . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.395(3) . ?
C45 C46 1.535(4) . ?
C45 C47 1.527(4) . ?
C67 C68 1.389(4) . ?
C67 C65 1.519(4) . ?
C16 C17 1.388(3) . ?
C16 C21 1.377(3) . ?
C30 C29 1.387(4) . ?
C42 H42 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C14 C13 1.387(4) . ?
C71 H71 0.9500 . ?
C71 C70 1.388(4) . ?
C17 H17 0.9500 . ?
C54 H54 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.384(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(4) . ?
C21 H21 0.9500 . ?
C58 C59 1.391(4) . ?
C58 C64 1.401(4) . ?
C36 H36 0.9500 . ?
C36 C31 1.376(4) . ?
C31 C32 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(4) . ?
C50 C51 1.380(4) . ?
C49 H49 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.383(4) . ?
C15 C10 1.406(4) . ?
C22 C23 1.560(4) . ?
C22 C24 1.514(4) . ?
C32 H32 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.385(4) . ?
C70 H70 0.9500 . ?
C10 C11 1.391(4) . ?
C10 C7 1.516(4) . ?
C65 C64 1.519(4) . ?
C65 C62 1.548(4) . ?
C65 C66 1.532(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(4) . ?
C51 H51 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.391(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.393(4) . ?
C12 H12 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.382(5) . ?
C7 C6 1.525(4) . ?
C7 C9 1.547(4) . ?
C7 C8 1.533(4) . ?
C64 C63 1.388(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 C5 1.388(5) . ?
C63 H63 0.9500 . ?
C63 C61 1.385(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C28 1.383(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(5) . ?
C61 H61 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.395(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9500 . ?

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
O2 S1 O1 119.96(11) . . ?
O2 S1 C34 107.97(12) . . ?
O2 S1 C37 108.14(12) . . ?
O1 S1 C34 107.58(11) . . ?
O1 S1 C37 107.51(12) . . ?
C37 S1 C34 104.67(11) . . ?
C72 N3 C56 119.8(2) . . ?
C72 N3 C58 117.7(2) . . ?
C58 N3 C56 117.7(2) . . ?
C43 N4 C40 118.29(18) . . ?
C43 N4 C53 121.46(19) . . ?
C53 N4 C40 119.86(19) . . ?
C19 N1 C30 119.2(2) . . ?
C19 N1 C31 117.24(19) . . ?
C30 N1 C31 118.8(2) . . ?
C15 N2 C16 119.1(2) . . ?
C15 N2 C1 120.6(2) . . ?
C1 N2 C16 117.8(2) . . ?
N3 C72 C67 117.9(2) . . ?
C71 C72 N3 121.4(2) . . ?
C71 C72 C67 120.6(2) . . ?
C44 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C44 122.4(2) . . ?
C39 C40 N4 119.1(2) . . ?
C41 C40 N4 119.9(2) . . ?
C41 C40 C39 121.1(2) . . ?
C57 C44 C43 117.9(2) . . ?
C57 C44 C45 119.5(2) . . ?
C43 C44 C45 122.5(2) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.6(2) . . ?
C54 C55 H55 120.2 . . ?
C53 C48 C45 122.8(2) . . ?
C49 C48 C53 117.5(2) . . ?
C49 C48 C45 119.6(2) . . ?
C33 C34 S1 118.7(2) . . ?
C33 C34 C35 121.5(2) . . ?
C35 C34 S1 119.7(2) . . ?
C44 C43 N4 120.4(2) . . ?
C54 C43 N4 120.4(2) . . ?
C54 C43 C44 119.2(2) . . ?
C38 C37 S1 118.81(19) . . ?
C38 C37 C42 121.6(2) . . ?
C42 C37 S1 119.6(2) . . ?
C19 C18 C22 119.0(2) . . ?
C17 C18 C19 118.1(2) . . ?
C17 C18 C22 122.8(2) . . ?
C18 C19 N1 118.8(2) . . ?
C20 C19 N1 121.4(2) . . ?
C20 C19 C18 119.9(2) . . ?
C48 C53 N4 120.2(2) . . ?
C52 C53 N4 119.8(2) . . ?
C52 C53 C48 120.0(2) . . ?
C34 C33 H33 120.6 . . ?
C34 C33 C32 118.7(3) . . ?
C32 C33 H33 120.6 . . ?
C57 C56 N3 121.2(2) . . ?
C55 C56 N3 119.4(2) . . ?
C55 C56 C57 119.3(2) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C30 C25 C22 119.3(2) . . ?
C26 C25 C30 118.2(3) . . ?
C26 C25 C22 122.3(2) . . ?
C40 C39 C38 119.9(2) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(2) . . ?
C42 C41 H41 120.2 . . ?
C44 C45 C46 108.3(2) . . ?
C44 C45 C47 110.4(2) . . ?
C48 C45 C44 111.47(18) . . ?
C48 C45 C46 109.1(2) . . ?
C48 C45 C47 109.1(2) . . ?
C47 C45 C46 108.4(2) . . ?
C72 C67 C65 118.0(2) . . ?
C68 C67 C72 117.7(3) . . ?
C68 C67 C65 124.3(2) . . ?
C17 C16 N2 120.8(2) . . ?
C21 C16 N2 119.3(2) . . ?
C21 C16 C17 119.8(2) . . ?
C25 C30 N1 118.7(2) . . ?
C29 C30 N1 121.3(2) . . ?
C29 C30 C25 119.9(3) . . ?
C37 C42 C41 118.8(3) . . ?
C37 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C72 C71 H71 120.2 . . ?
C70 C71 C72 119.7(3) . . ?
C70 C71 H71 120.2 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.6(2) . . ?
C16 C17 H17 119.2 . . ?
C55 C54 C43 121.4(2) . . ?
C55 C54 H54 119.3 . . ?
C43 C54 H54 119.3 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.7 . . ?
C67 C68 H68 119.1 . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.1 . . ?
C16 C21 C20 120.0(2) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C59 C58 N3 121.4(2) . . ?
C59 C58 C64 120.4(3) . . ?
C64 C58 N3 118.2(2) . . ?
C35 C36 H36 120.3 . . ?
C31 C36 C35 119.4(3) . . ?
C31 C36 H36 120.3 . . ?
C36 C31 N1 119.0(2) . . ?
C36 C31 C32 120.9(2) . . ?
C32 C31 N1 120.1(2) . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(2) . . ?
C51 C50 H50 120.6 . . ?
C48 C49 H49 118.6 . . ?
C50 C49 C48 122.8(2) . . ?
C50 C49 H49 118.6 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.8(3) . . ?
C70 C69 H69 120.1 . . ?
N2 C15 C10 119.1(3) . . ?
C14 C15 N2 120.8(2) . . ?
C14 C15 C10 120.1(3) . . ?
C18 C22 C23 107.4(2) . . ?
C25 C22 C18 109.20(19) . . ?
C25 C22 C23 106.2(2) . . ?
C25 C22 C24 113.7(2) . . ?
C24 C22 C18 112.7(2) . . ?
C24 C22 C23 107.3(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.5(2) . . ?
C51 C52 H52 119.7 . . ?
C71 C70 H70 119.9 . . ?
C69 C70 C71 120.1(3) . . ?
C69 C70 H70 119.9 . . ?
C15 C10 C7 119.5(3) . . ?
C11 C10 C15 117.8(3) . . ?
C11 C10 C7 122.4(3) . . ?
C67 C65 C64 106.1(2) . . ?
C67 C65 C62 108.8(2) . . ?
C67 C65 C66 112.7(2) . . ?
C64 C65 C62 108.9(2) . . ?
C64 C65 C66 112.2(2) . . ?
C66 C65 C62 108.2(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 118.9 . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C6 C1 N2 119.1(3) . . ?
C2 C1 N2 120.7(3) . . ?
C2 C1 C6 120.2(3) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(3) . . ?
C60 C59 H59 120.0 . . ?
C10 C7 C6 109.6(2) . . ?
C10 C7 C9 106.8(2) . . ?
C10 C7 C8 112.3(3) . . ?
C6 C7 C9 106.6(3) . . ?
C6 C7 C8 112.6(3) . . ?
C8 C7 C9 108.6(3) . . ?
C58 C64 C65 118.0(2) . . ?
C63 C64 C58 118.2(3) . . ?
C63 C64 C65 123.8(2) . . ?
C65 C62 H62A 109.5 . . ?
C65 C62 H62B 109.5 . . ?
C65 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 H26 119.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 C6 C7 119.3(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 122.4(3) . . ?
C64 C63 H63 119.5 . . ?
C61 C63 C64 121.1(3) . . ?
C61 C63 H63 119.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C59 C60 H60 119.9 . . ?
C61 C60 C59 120.1(3) . . ?
C61 C60 H60 119.9 . . ?
C63 C61 H61 120.0 . . ?
C60 C61 C63 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.8(3) . . ?
C27 C28 H28 120.1 . . ?
C26 C27 C28 119.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.708
1 1 0 1.806
2 1 0 3.467
0 2 0 1.173
1 2 0 2.072
0 6 0 3.522
0 8 0 4.698
-2 1 1 3.528
-1 1 1 2.080
0 1 1 1.432
0 2 1 1.756
1 4 1 3.283
-2 5 1 4.553
-1 5 1 3.549
-3 0 2 5.413
-1 0 2 2.908
1 0 2 3.321
-1 1 2 2.967
0 1 2 2.677
1 1 2 3.373
-3 2 2 5.539
-2 3 2 4.364
-2 4 2 4.633
1 1 3 4.536
0 3 3 4.298
0 4 3 4.571
-2 0 4 5.824
0 0 4 5.230

_platon_squeeze_details          
;
TITL 0922czdx1_0m_a.res in P2(1)/c
CELL   12.0494   34.7102   15.7587     90.00     98.28     90.00
SPGR P21/c
# Solvent Accessible Volume =      1537
# Electrons Found in S.A.V. =       332
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.832 0.404 0.288 !       9.64 eA-3
C102 0.127 0.992 0.176 !       5.82 eA-3
C103 0.012 0.952 0.306 !       5.00 eA-3
C104 0.176 0.990 0.563 !       4.62 eA-3
C105 0.624 0.969 0.463 !       4.56 eA-3
Q106 0.566 0.006 0.145 !       2.94 eA-3
Q107 0.387 0.506 0.304 !       2.82 eA-3
C108 0.066 0.945 0.221 !       2.27 eA-3
C109 0.249 0.032 0.570 !       1.86 eA-3
C110 0.205 0.537 0.861 !       1.78 eA-3
C111 0.704 0.010 0.487 !       1.77 eA-3
C112 0.845 0.461 0.263 !       1.75 eA-3
C113 0.907 0.046 0.722 !       1.67 eA-3
Q114 0.438 0.016 0.862 !       1.35 eA-3
C115 0.816 0.453 0.232 !       1.34 eA-3
C116 0.218 0.935 0.267 !       1.28 eA-3
C117 0.642 0.995 0.501 !       1.27 eA-3
C118 0.110 0.059 0.695 !       1.24 eA-3
C119 0.890 0.548 0.869 !       1.14 eA-3
Q120 0.532 0.843 0.019 !       1.08 eA-3
C121 0.439 0.986 0.483 !       1.08 eA-3
Q122 0.847 0.085 0.091 !       1.06 eA-3
C123 0.181 0.943 0.219 !       1.04 eA-3
Q124 0.159 0.333 0.524 !       1.03 eA-3
Q125 0.310 0.823 0.756 !       1.02 eA-3
Q126 0.108 0.613 0.509 !       0.97 eA-3
Q127 0.888 0.682 0.619 !       0.97 eA-3
Q128 0.440 0.221 0.051 !       0.96 eA-3
C129 0.500 0.500 0.000 !       0.96 eA-3
Q130 0.498 0.547 0.264 !       0.95 eA-3
Q131 0.981 0.905 0.564 !       0.93 eA-3
Q132 0.329 0.544 0.409 !       0.92 eA-3
Q133 0.559 0.843 0.171 !       0.91 eA-3
Q134 0.533 0.670 0.458 !       0.90 eA-3
Q135 0.235 0.128 0.221 !       0.90 eA-3
Q136 0.097 0.066 0.410 !       0.87 eA-3
Q137 0.736 0.881 0.700 !       0.86 eA-3
Q138 0.331 0.998 0.716 !       0.86 eA-3
Q139 0.326 0.093 0.207 !       0.83 eA-3
Q140 0.454 0.160 0.910 !       0.83 eA-3
Q141 0.505 0.280 0.752 !       0.82 eA-3
Q142 0.734 0.426 0.476 !       0.82 eA-3
Q143 0.436 0.207 0.296 !       0.80 eA-3
Q144 0.530 0.644 0.578 !       0.80 eA-3
Q145 0.169 0.431 0.859 !       0.79 eA-3
Q146 0.513 0.518 0.555 !       0.79 eA-3
Q147 0.627 0.712 0.754 !       0.78 eA-3
Q148 0.015 0.284 0.811 !       0.78 eA-3
Q149 0.297 0.411 0.620 !       0.78 eA-3
C150 0.721 0.044 0.684 !       0.78 eA-3
Q151 0.418 0.285 0.408 !       0.77 eA-3
Q152 0.582 0.715 0.592 !       0.77 eA-3
Q153 0.341 0.706 0.505 !       0.77 eA-3
Q154 0.064 0.608 0.456 !       0.77 eA-3
C155 0.674 0.049 0.636 !       0.77 eA-3
Q156 0.747 0.237 0.329 !       0.77 eA-3
Q157 0.672 0.633 0.825 !       0.75 eA-3
Q158 0.954 0.802 0.607 !       0.74 eA-3
Q159 0.467 0.457 0.654 !       0.73 eA-3
Q160 0.608 0.713 0.685 !       0.73 eA-3
Q161 0.375 0.538 0.498 !       0.73 eA-3
C162 0.932 0.976 0.400 !       0.73 eA-3
Q163 0.421 0.084 0.357 !       0.72 eA-3
Q164 0.956 0.668 0.665 !       0.72 eA-3
Q165 0.090 0.337 0.473 !       0.72 eA-3
Q166 0.452 0.827 0.554 !       0.72 eA-3
Q167 0.671 0.359 0.785 !       0.71 eA-3
Q168 0.421 0.278 0.469 !       0.71 eA-3
Q169 0.735 0.836 0.761 !       0.70 eA-3
Q170 0.751 0.774 0.677 !       0.70 eA-3
Q171 0.394 0.247 0.439 !       0.69 eA-3
Q172 0.846 0.684 0.535 !       0.69 eA-3
Q173 0.654 0.734 0.190 !       0.69 eA-3
Q174 0.481 0.543 0.191 !       0.69 eA-3
C175 0.970 0.517 0.731 !       0.68 eA-3
Q176 0.028 0.729 0.583 !       0.68 eA-3
C177 0.267 0.448 0.024 !       0.68 eA-3
Q178 0.892 0.334 0.160 !       0.67 eA-3
Q179 0.953 0.943 0.672 !       0.67 eA-3
Q180 0.401 0.446 0.578 !       0.66 eA-3
Q181 0.245 0.384 0.407 !       0.66 eA-3
Q182 0.139 0.067 0.298 !       0.66 eA-3
Q183 0.406 0.325 0.803 !       0.66 eA-3
Q184 0.737 0.862 0.398 !       0.65 eA-3
Q185 0.872 0.966 0.051 !       0.64 eA-3
Q186 0.485 0.384 0.439 !       0.64 eA-3
Q187 0.640 0.597 0.213 !       0.64 eA-3
Q188 0.285 0.859 0.967 !       0.64 eA-3
C189 0.416 0.538 0.904 !       0.64 eA-3
Q190 0.547 0.656 0.258 !       0.64 eA-3
C191 0.953 0.925 0.370 !       0.64 eA-3
Q192 0.374 0.171 0.226 !       0.64 eA-3
Q193 0.306 0.833 0.690 !       0.64 eA-3
Q194 1.000 0.462 0.543 !       0.64 eA-3
Q195 1.000 0.960 0.950 !       0.64 eA-3
Q196 0.246 0.691 0.489 !       0.63 eA-3
Q197 1.003 0.592 0.546 !       0.63 eA-3
Q198 0.985 0.385 0.837 !       0.63 eA-3
Q199 0.145 0.494 0.501 !       0.63 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.042 0.000 0.500 754 166 ' '
2 -0.082 0.500 0.000 754 166 ' '
3 0.467 0.726 0.881 7 0 ' '
4 0.467 0.774 0.381 7 0 ' '
5 0.533 0.226 0.619 7 0 ' '
6 0.533 0.274 0.119 7 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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_mo_20180573-0-oxd_0m
_database_code_depnum_ccdc_archive 'CCDC 1993623'
loop_
_audit_author_name
_audit_author_address
'Yafei Wang'
;Changzhou University
China
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-17 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H28 N2'
_chemical_formula_sum            'C30 H28 N2'
_chemical_formula_weight         416.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.3201(11)
_cell_length_b                   8.8662(10)
_cell_length_c                   27.185(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.041(3)
_cell_angle_gamma                90.00
_cell_volume                     2240.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1824
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.519
_cell_measurement_theta_min      2.265
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0734 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.8923. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            15962
_diffrn_reflns_theta_full        26.47
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      173
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3094
_reflns_number_total             4516
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0638P)²+0.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C17(H17), C18(H18),
  C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.74913(17) 0.68609(17) 0.49147(6) 0.0319(4) Uani 1 d . . .
H1 H 0.771(2) 0.631(2) 0.5172(8) 0.048(7) Uiso 1 d . . .
N2 N 0.35134(15) 0.42197(16) 0.35349(5) 0.0296(4) Uani 1 d . . .
C1 C 0.7523(2) 1.0878(2) 0.46093(8) 0.0392(5) Uani 1 d . . .
H1A H 0.7219 1.1542 0.4348 0.047 Uiso 1 calc . . R
C2 C 0.8254(2) 1.1467(2) 0.50249(8) 0.0445(5) Uani 1 d . . .
H2 H 0.8462 1.2515 0.5044 0.053 Uiso 1 calc . . R
C3 C 0.8681(2) 1.0528(2) 0.54113(8) 0.0410(5) Uani 1 d . . .
H3 H 0.9164 1.0929 0.5702 0.049 Uiso 1 calc . . R
C4 C 0.8407(2) 0.9008(2) 0.53750(7) 0.0355(5) Uani 1 d . . .
H4 H 0.8705 0.8358 0.5640 0.043 Uiso 1 calc . . R
C5 C 0.76926(19) 0.84164(19) 0.49510(7) 0.0277(4) Uani 1 d . . .
C6 C 0.65121(18) 0.62290(19) 0.45667(6) 0.0251(4) Uani 1 d . . .
C7 C 0.61030(19) 0.47257(19) 0.46162(7) 0.0284(4) Uani 1 d . . .
H7 H 0.6504 0.4148 0.4886 0.034 Uiso 1 calc . . R
C8 C 0.51287(19) 0.40725(19) 0.42795(6) 0.0284(4) Uani 1 d . . .
H8 H 0.4855 0.3049 0.4317 0.034 Uiso 1 calc . . R
C9 C 0.45437(19) 0.4913(2) 0.38834(6) 0.0280(4) Uani 1 d . . .
C10 C 0.49498(19) 0.63987(19) 0.38347(7) 0.0293(4) Uani 1 d . . .
H10 H 0.4541 0.6967 0.3564 0.035 Uiso 1 calc . . R
C11 C 0.59382(18) 0.70921(19) 0.41690(6) 0.0251(4) Uani 1 d . . .
C12 C 0.6452(2) 0.87126(19) 0.40868(7) 0.0291(4) Uani 1 d . . .
C13 C 0.72128(18) 0.93450(19) 0.45582(7) 0.0273(4) Uani 1 d . . .
C14 C 0.7522(3) 0.8669(2) 0.36803(8) 0.0475(6) Uani 1 d . . .
H14A H 0.8325 0.8000 0.3782 0.071 Uiso 1 calc . . GR
H14B H 0.7888 0.9688 0.3627 0.071 Uiso 1 calc . . GR
H14C H 0.7033 0.8293 0.3374 0.071 Uiso 1 calc . . GR
C15 C 0.5174(2) 0.9716(2) 0.39149(9) 0.0509(6) Uani 1 d . . .
H15A H 0.4684 0.9286 0.3616 0.076 Uiso 1 calc . . GR
H15B H 0.5521 1.0731 0.3843 0.076 Uiso 1 calc . . GR
H15C H 0.4500 0.9773 0.4175 0.076 Uiso 1 calc . . GR
C16 C 0.40088(19) 0.33507(18) 0.31480(6) 0.0263(4) Uani 1 d . . .
C17 C 0.5441(2) 0.3500(2) 0.30289(7) 0.0340(5) Uani 1 d . . .
H17 H 0.6070 0.4160 0.3216 0.041 Uiso 1 calc . . R
C18 C 0.5943(2) 0.2695(2) 0.26422(8) 0.0426(5) Uani 1 d . . .
H18 H 0.6914 0.2810 0.2564 0.051 Uiso 1 calc . . R
C19 C 0.5051(2) 0.1728(2) 0.23690(8) 0.0465(6) Uani 1 d . . .
H19 H 0.5396 0.1175 0.2102 0.056 Uiso 1 calc . . R
C20 C 0.3641(2) 0.1574(2) 0.24895(7) 0.0388(5) Uani 1 d . . .
H20 H 0.3026 0.0903 0.2302 0.047 Uiso 1 calc . . R
C21 C 0.3091(2) 0.23677(19) 0.28766(7) 0.0289(4) Uani 1 d . . .
C22 C 0.15337(19) 0.20968(19) 0.30007(7) 0.0276(4) Uani 1 d . . .
C23 C 0.10875(19) 0.32179(19) 0.33880(6) 0.0262(4) Uani 1 d . . .
C24 C -0.0337(2) 0.3250(2) 0.35135(7) 0.0344(5) Uani 1 d . . .
H24 H -0.1009 0.2582 0.3349 0.041 Uiso 1 calc . . R
C25 C -0.0811(2) 0.4213(2) 0.38677(7) 0.0398(5) Uani 1 d . . .
H25 H -0.1790 0.4204 0.3945 0.048 Uiso 1 calc . . R
C26 C 0.0158(2) 0.5190(2) 0.41074(7) 0.0365(5) Uani 1 d . . .
H26 H -0.0152 0.5861 0.4351 0.044 Uiso 1 calc . . R
C27 C 0.1576(2) 0.5189(2) 0.39935(7) 0.0314(4) Uani 1 d . . .
H27 H 0.2235 0.5869 0.4158 0.038 Uiso 1 calc . . R
C28 C 0.20609(19) 0.41970(18) 0.36379(6) 0.0249(4) Uani 1 d . . .
C29 C 0.0524(2) 0.2238(2) 0.25326(7) 0.0427(5) Uani 1 d . . .
H29A H -0.0466 0.2027 0.2612 0.064 Uiso 1 calc . . GR
H29B H 0.0811 0.1513 0.2286 0.064 Uiso 1 calc . . GR
H29C H 0.0580 0.3263 0.2401 0.064 Uiso 1 calc . . GR
C30 C 0.1422(2) 0.0474(2) 0.32081(8) 0.0398(5) Uani 1 d . . .
H30A H 0.2063 0.0375 0.3508 0.060 Uiso 1 calc . . GR
H30B H 0.1705 -0.0253 0.2961 0.060 Uiso 1 calc . . GR
H30C H 0.0429 0.0276 0.3286 0.060 Uiso 1 calc . . GR


_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 H1 0.86(2) . ?
N1 C5 1.394(2) . ?
N1 C6 1.386(2) . ?
N2 C9 1.439(2) . ?
N2 C16 1.408(2) . ?
N2 C28 1.402(2) . ?
C1 H1A 0.9500 . ?
C1 C2 1.380(3) . ?
C1 C13 1.394(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(3) . ?
C5 C13 1.397(3) . ?
C6 C7 1.395(2) . ?
C6 C11 1.400(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(2) . ?
C9 C10 1.379(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(2) . ?
C11 C12 1.536(2) . ?
C12 C13 1.527(3) . ?
C12 C14 1.540(3) . ?
C12 C15 1.533(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(2) . ?
C16 C21 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 C22 1.532(2) . ?
C22 C23 1.527(2) . ?
C22 C29 1.534(3) . ?
C22 C30 1.551(2) . ?
C23 C24 1.394(2) . ?
C23 C28 1.397(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.405(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 H1 118.6(14) . . ?
C6 N1 H1 115.4(15) . . ?
C6 N1 C5 121.80(16) . . ?
C16 N2 C9 119.15(14) . . ?
C28 N2 C9 118.93(14) . . ?
C28 N2 C16 120.91(14) . . ?
C2 C1 H1A 118.8 . . ?
C2 C1 C13 122.50(19) . . ?
C13 C1 H1A 118.8 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.68(19) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.72(19) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.33(19) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C13 119.66(16) . . ?
C4 C5 N1 119.04(17) . . ?
C4 C5 C13 121.28(17) . . ?
N1 C6 C7 119.44(16) . . ?
N1 C6 C11 120.25(16) . . ?
C7 C6 C11 120.31(16) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.76(17) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.74(16) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 N2 119.24(16) . . ?
C10 C9 N2 121.33(17) . . ?
C10 C9 C8 119.43(17) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.21(17) . . ?
C11 C10 H10 118.9 . . ?
C6 C11 C12 121.19(16) . . ?
C10 C11 C6 117.54(16) . . ?
C10 C11 C12 121.16(16) . . ?
C11 C12 C14 107.78(14) . . ?
C13 C12 C11 110.64(14) . . ?
C13 C12 C14 108.99(15) . . ?
C13 C12 C15 110.33(15) . . ?
C15 C12 C11 110.12(15) . . ?
C15 C12 C14 108.92(17) . . ?
C1 C13 C5 116.46(17) . . ?
C1 C13 C12 121.48(17) . . ?
C5 C13 C12 122.00(15) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N2 119.25(16) . . ?
C21 C16 N2 121.05(16) . . ?
C21 C16 C17 119.68(16) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.46(18) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.63(19) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.81(18) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.36(19) . . ?
C21 C20 H20 118.8 . . ?
C16 C21 C22 122.45(15) . . ?
C20 C21 C16 118.06(17) . . ?
C20 C21 C22 119.46(16) . . ?
C21 C22 C29 109.89(15) . . ?
C21 C22 C30 108.31(14) . . ?
C23 C22 C21 110.98(14) . . ?
C23 C22 C29 109.76(14) . . ?
C23 C22 C30 108.94(14) . . ?
C29 C22 C30 108.92(15) . . ?
C24 C23 C22 119.49(16) . . ?
C24 C23 C28 117.74(16) . . ?
C28 C23 C22 122.74(15) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.66(18) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.02(18) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.95(17) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.00(18) . . ?
C28 C27 H27 119.5 . . ?
N2 C28 C27 119.38(16) . . ?
C23 C28 N2 120.99(15) . . ?
C23 C28 C27 119.62(16) . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_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_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1993621'
loop_
_audit_author_name
_audit_author_address
'Yafei Wang'
;Changzhou University
China
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-12
_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         'C H2 Cl2, C73 H62 N4 O'
_chemical_formula_sum            'C74 H64 Cl2 N4 O'
_chemical_formula_weight         1096.19
_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      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                   23.2684(10)
_cell_length_b                   8.0445(4)
_cell_length_c                   31.1544(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.1100(10)
_cell_angle_gamma                90
_cell_volume                     5816.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.701
_cell_measurement_theta_min      2.615
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0622 before and 0.0470 after correction. The Ratio of minimum to maximum transmission is 0.9500. 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    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61525
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         2.615
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE '
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7155
_reflns_number_total             11850
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         11850
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.020
_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)+(0.0794P)²+3.6927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1788
_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.a Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B)
2.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C56(H56), C45(H45), C55(H55), C40(H40), C39(H39), C70(H70),
 C23(H23), C60(H60), C48(H48), C32(H32), C33(H33), C17(H17), C24(H24), C30(H30),
  C2(H2), C47(H47), C46(H46), C42(H42), C43(H43), C14(H14), C61(H61), C3(H3),
 C63(H63), C35(H35), C71(H71), C27(H27), C13(H13), C4(H4), C73(H73), C62(H62),
 C29(H29), C36(H36), C5(H5), C11(H11), C12(H12), C28(H28), C72(H72)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C66(H66A,H66B,H66C), C51(H51A,H51B,H51C), C67(H67A,H67B,
 H67C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C8(H8A,H8B,
 H8C)
;
_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
Cl1 Cl -0.01515(4) 0.62157(13) 0.34114(3) 0.0721(3) Uani 1 1 d . . . . .
Cl2 Cl 0.03398(5) 0.67162(18) 0.42814(4) 0.0928(4) Uani 1 1 d . . . . .
N2 N 0.23522(8) 0.1094(3) 0.34723(7) 0.0303(5) Uani 1 1 d . . . . .
N1 N -0.00526(9) 0.1890(3) 0.32397(7) 0.0326(5) Uani 1 1 d . . . . .
N3 N 0.52242(9) 1.0895(3) 0.40008(8) 0.0395(6) Uani 1 1 d . . . . .
N4 N 0.74530(10) 0.8364(3) 0.43992(8) 0.0417(6) Uani 1 1 d . . . . .
C54 C 0.17496(10) 0.1290(3) 0.34200(8) 0.0281(6) Uani 1 1 d . . . . .
C41 C 0.26845(10) 0.2379(3) 0.36932(8) 0.0304(6) Uani 1 1 d . . . . .
C53 C 0.14107(10) 0.0024(3) 0.32236(8) 0.0283(6) Uani 1 1 d . . . . .
C44 C 0.26265(11) -0.0095(3) 0.32267(8) 0.0305(6) Uani 1 1 d . . . . .
C49 C 0.23015(11) -0.1375(3) 0.30194(8) 0.0305(6) Uani 1 1 d . . . . .
C58 C 0.08168(11) 0.0298(3) 0.31644(8) 0.0311(6) Uani 1 1 d . . . . .
H58 H 0.058016 -0.053331 0.302595 0.037 Uiso 1 1 calc R . . . .
C57 C 0.05623(10) 0.1743(3) 0.33010(8) 0.0305(6) Uani 1 1 d . . . . .
C69 C -0.03097(11) 0.2611(4) 0.28611(8) 0.0336(6) Uani 1 1 d . . . . .
C22 C 0.57884(11) 1.0317(4) 0.41081(8) 0.0337(6) Uani 1 1 d . . . . .
C56 C 0.09033(11) 0.2947(3) 0.35053(9) 0.0360(6) Uani 1 1 d . . . . .
H56 H 0.073271 0.393337 0.360581 0.043 Uiso 1 1 calc R . . . .
C59 C -0.04020(11) 0.1616(3) 0.35861(8) 0.0322(6) Uani 1 1 d . . . . .
C45 C 0.32195(11) -0.0010(4) 0.31873(9) 0.0362(7) Uani 1 1 d . . . . .
H45 H 0.344147 0.082759 0.333641 0.043 Uiso 1 1 calc R . . . .
C55 C 0.14926(11) 0.2724(3) 0.35642(9) 0.0335(6) Uani 1 1 d . . . . .
H55 H 0.172451 0.356055 0.370483 0.040 Uiso 1 1 calc R . . . .
C40 C 0.28221(11) 0.3832(3) 0.34887(8) 0.0322(6) Uani 1 1 d . . . . .
H40 H 0.272428 0.395833 0.318914 0.039 Uiso 1 1 calc R . . . .
C39 C 0.31029(11) 0.5112(4) 0.37182(8) 0.0337(6) Uani 1 1 d . . . . .
H39 H 0.319889 0.610605 0.357495 0.040 Uiso 1 1 calc R . . . .
C70 C 0.00130(12) 0.3615(4) 0.26038(9) 0.0387(7) Uani 1 1 d . . . . .
H70 H 0.041232 0.378079 0.267694 0.046 Uiso 1 1 calc R . . . .
C64 C -0.09885(11) 0.1295(4) 0.34929(9) 0.0362(6) Uani 1 1 d . . . . .
O1 O 0.33521(14) 0.6401(4) 0.48077(8) 0.0999(12) Uani 1 1 d . . . . .
C38 C 0.32434(11) 0.4939(4) 0.41574(9) 0.0377(7) Uani 1 1 d . . . . .
C18 C 0.62673(11) 1.1190(3) 0.39665(8) 0.0341(6) Uani 1 1 d . . . . .
C23 C 0.58715(12) 0.8884(4) 0.43544(9) 0.0372(7) Uani 1 1 d . . . . .
H23 H 0.554913 0.833147 0.445936 0.045 Uiso 1 1 calc R . . . .
C68 C -0.08958(12) 0.2333(4) 0.27558(9) 0.0389(7) Uani 1 1 d . . . . .
C60 C -0.01702(13) 0.1649(4) 0.40108(9) 0.0400(7) Uani 1 1 d . . . . .
H60 H 0.022916 0.186121 0.407071 0.048 Uiso 1 1 calc R . . . .
C25 C 0.51229(12) 1.2182(4) 0.37005(9) 0.0369(7) Uani 1 1 d . . . . .
C50 C 0.16828(11) -0.1650(4) 0.31372(9) 0.0354(6) Uani 1 1 d . . . . .
C1 C 0.77836(12) 0.8905(4) 0.47688(9) 0.0382(7) Uani 1 1 d . . . . .
C48 C 0.25798(12) -0.2449(4) 0.27562(8) 0.0388(7) Uani 1 1 d . . . . .
H48 H 0.236177 -0.328710 0.260407 0.047 Uiso 1 1 calc R . . . .
C31 C 0.47575(11) 0.9786(4) 0.40881(9) 0.0390(7) Uani 1 1 d . . . . .
C32 C 0.46628(12) 0.8366(4) 0.38462(9) 0.0386(7) Uani 1 1 d . . . . .
H32 H 0.489014 0.815248 0.361086 0.046 Uiso 1 1 calc R . . . .
C33 C 0.42418(11) 0.7255(4) 0.39428(9) 0.0383(7) Uani 1 1 d . . . . .
H33 H 0.418184 0.627501 0.377562 0.046 Uiso 1 1 calc R . . . .
C16 C 0.68912(12) 0.9072(4) 0.43009(9) 0.0377(7) Uani 1 1 d . . . . .
C17 C 0.68095(12) 1.0527(4) 0.40697(9) 0.0386(7) Uani 1 1 d . . . . .
H17 H 0.713701 1.109592 0.397808 0.046 Uiso 1 1 calc R . . . .
C15 C 0.77124(12) 0.7400(4) 0.40908(10) 0.0399(7) Uani 1 1 d . . . . .
C26 C 0.55806(12) 1.3111(4) 0.35573(9) 0.0384(7) Uani 1 1 d . . . . .
C24 C 0.64177(12) 0.8259(4) 0.44474(9) 0.0389(7) Uani 1 1 d . . . . .
H24 H 0.646973 0.727031 0.461227 0.047 Uiso 1 1 calc R . . . .
C30 C 0.45595(13) 1.2547(4) 0.35441(10) 0.0442(7) Uani 1 1 d . . . . .
H30 H 0.424836 1.193407 0.364668 0.053 Uiso 1 1 calc R . . . .
C2 C 0.76466(13) 1.0363(4) 0.49780(9) 0.0423(7) Uani 1 1 d . . . . .
H2 H 0.731265 1.097651 0.488277 0.051 Uiso 1 1 calc R . . . .
C47 C 0.31650(13) -0.2343(4) 0.27070(9) 0.0441(7) Uani 1 1 d . . . . .
H47 H 0.334334 -0.308764 0.252069 0.053 Uiso 1 1 calc R . . . .
C46 C 0.34866(12) -0.1145(4) 0.29311(9) 0.0435(7) Uani 1 1 d . . . . .
H46 H 0.389160 -0.109691 0.291032 0.052 Uiso 1 1 calc R . . . .
C34 C 0.39023(12) 0.7564(4) 0.42857(9) 0.0413(7) Uani 1 1 d . . . . .
C42 C 0.28384(12) 0.2186(4) 0.41276(9) 0.0420(7) Uani 1 1 d . . . . .
H42 H 0.275586 0.117613 0.426885 0.050 Uiso 1 1 calc R . . . .
C43 C 0.31115(13) 0.3463(4) 0.43541(9) 0.0477(8) Uani 1 1 d . . . . .
H43 H 0.321187 0.332572 0.465295 0.057 Uiso 1 1 calc R . . . .
C6 C 0.82652(13) 0.7968(4) 0.49136(9) 0.0434(7) Uani 1 1 d . . . . .
C14 C 0.74996(13) 0.7386(4) 0.36620(10) 0.0458(8) Uani 1 1 d . . . . .
H14 H 0.716075 0.799568 0.357674 0.055 Uiso 1 1 calc R . . . .
C61 C -0.05174(14) 0.1374(4) 0.43456(10) 0.0482(8) Uani 1 1 d . . . . .
H61 H -0.035738 0.138508 0.463487 0.058 Uiso 1 1 calc R . . . .
C10 C 0.81995(13) 0.6456(4) 0.42195(10) 0.0454(7) Uani 1 1 d . . . . .
C65 C -0.12079(12) 0.1077(4) 0.30216(9) 0.0421(7) Uani 1 1 d . . . . .
C3 C 0.79979(15) 1.0916(4) 0.53246(10) 0.0500(8) Uani 1 1 d . . . . .
H3 H 0.790712 1.191667 0.546682 0.060 Uiso 1 1 calc R . . . .
C63 C -0.13265(13) 0.1045(4) 0.38404(11) 0.0479(8) Uani 1 1 d . . . . .
H63 H -0.172725 0.084193 0.378582 0.057 Uiso 1 1 calc R . . . .
C19 C 0.61990(13) 1.2871(4) 0.37451(10) 0.0439(7) Uani 1 1 d . . . . .
C35 C 0.39954(13) 0.9011(4) 0.45237(11) 0.0536(9) Uani 1 1 d . . . . .
H35 H 0.376387 0.923896 0.475574 0.064 Uiso 1 1 calc R . . . .
C71 C -0.02484(15) 0.4368(4) 0.22431(10) 0.0522(8) Uani 1 1 d . . . . .
H71 H -0.002892 0.505962 0.206960 0.063 Uiso 1 1 calc R . . . .
C52 C 0.17183(13) -0.2628(4) 0.35668(11) 0.0494(8) Uani 1 1 d . . . . .
H52A H 0.194321 -0.198865 0.378782 0.074 Uiso 1 1 calc GR . . . .
H52B H 0.190528 -0.370225 0.352640 0.074 Uiso 1 1 calc GR . . . .
H52C H 0.132883 -0.281020 0.365803 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.54464(15) 1.4352(4) 0.32558(11) 0.0530(8) Uani 1 1 d . . . . .
H27 H 0.574988 1.500606 0.315645 0.064 Uiso 1 1 calc R . . . .
C13 C 0.77774(14) 0.6491(4) 0.33579(11) 0.0511(8) Uani 1 1 d . . . . .
H13 H 0.762912 0.648330 0.306578 0.061 Uiso 1 1 calc R . . . .
C4 C 0.84817(15) 1.0016(5) 0.54654(10) 0.0564(9) Uani 1 1 d . . . . .
H4 H 0.872507 1.040176 0.570246 0.068 Uiso 1 1 calc R . . . .
C73 C -0.11454(14) 0.3116(4) 0.23893(10) 0.0531(9) Uani 1 1 d . . . . .
H73 H -0.154419 0.295928 0.231261 0.064 Uiso 1 1 calc R . . . .
C62 C -0.10968(14) 0.1085(4) 0.42568(11) 0.0527(9) Uani 1 1 d . . . . .
H62 H -0.133835 0.091115 0.448593 0.063 Uiso 1 1 calc R . . . .
C29 C 0.44487(15) 1.3774(4) 0.32454(10) 0.0538(9) Uani 1 1 d . . . . .
H29 H 0.406277 1.400221 0.314196 0.065 Uiso 1 1 calc R . . . .
C7 C 0.83648(14) 0.6294(4) 0.47036(11) 0.0516(8) Uani 1 1 d . . . . .
C66 C -0.10384(15) -0.0680(4) 0.28763(11) 0.0535(9) Uani 1 1 d . . . . .
H66A H -0.061752 -0.077313 0.288982 0.080 Uiso 1 1 calc GR . . . .
H66B H -0.119582 -0.087050 0.258022 0.080 Uiso 1 1 calc GR . . . .
H66C H -0.119408 -0.151022 0.306671 0.080 Uiso 1 1 calc GR . . . .
C36 C 0.44195(13) 1.0120(4) 0.44278(11) 0.0535(9) Uani 1 1 d . . . . .
H36 H 0.447998 1.110606 0.459278 0.064 Uiso 1 1 calc R . . . .
C5 C 0.86089(14) 0.8566(5) 0.52616(10) 0.0530(9) Uani 1 1 d . . . . .
H5 H 0.894127 0.795401 0.536145 0.064 Uiso 1 1 calc R . . . .
C11 C 0.84733(14) 0.5585(4) 0.39081(11) 0.0547(9) Uani 1 1 d . . . . .
H11 H 0.880854 0.495524 0.399077 0.066 Uiso 1 1 calc R . . . .
C37 C 0.34872(14) 0.6321(5) 0.44378(10) 0.0541(9) Uani 1 1 d . . . . .
C12 C 0.82700(15) 0.5613(5) 0.34820(12) 0.0587(9) Uani 1 1 d . . . . .
H12 H 0.846940 0.502716 0.327352 0.070 Uiso 1 1 calc R . . . .
C28 C 0.48892(15) 1.4669(5) 0.30958(11) 0.0598(10) Uani 1 1 d . . . . .
H28 H 0.481335 1.550308 0.288333 0.072 Uiso 1 1 calc R . . . .
C72 C -0.08248(16) 0.4122(5) 0.21333(10) 0.0601(10) Uani 1 1 d . . . . .
H72 H -0.100322 0.463693 0.188370 0.072 Uiso 1 1 calc R . . . .
C51 C 0.13290(14) -0.2681(5) 0.28065(13) 0.0686(11) Uani 1 1 d . . . . .
H51A H 0.093691 -0.281116 0.289737 0.103 Uiso 1 1 calc GR . . . .
H51B H 0.150689 -0.377733 0.278182 0.103 Uiso 1 1 calc GR . . . .
H51C H 0.131474 -0.211818 0.252692 0.103 Uiso 1 1 calc GR . . . .
C67 C -0.18705(13) 0.1233(5) 0.29596(12) 0.0635(10) Uani 1 1 d . . . . .
H67A H -0.204907 0.038445 0.313247 0.095 Uiso 1 1 calc GR . . . .
H67B H -0.199495 0.107383 0.265520 0.095 Uiso 1 1 calc GR . . . .
H67C H -0.198766 0.233913 0.305194 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.66274(15) 1.3043(5) 0.33876(13) 0.0716(12) Uani 1 1 d . . . . .
H21A H 0.702018 1.282975 0.351019 0.107 Uiso 1 1 calc GR . . . .
H21B H 0.660445 1.417040 0.326858 0.107 Uiso 1 1 calc GR . . . .
H21C H 0.652795 1.223652 0.315835 0.107 Uiso 1 1 calc GR . . . .
C9 C 0.7946(2) 0.5018(5) 0.48838(13) 0.0731(11) Uani 1 1 d . . . . .
H9A H 0.802959 0.490812 0.519525 0.110 Uiso 1 1 calc GR . . . .
H9B H 0.799447 0.393781 0.474570 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.754830 0.540162 0.482442 0.110 Uiso 1 1 calc GR . . . .
C20 C 0.6338(2) 1.4215(5) 0.40821(14) 0.0832(14) Uani 1 1 d . . . . .
H20A H 0.607179 1.412493 0.431069 0.125 Uiso 1 1 calc GR . . . .
H20B H 0.629828 1.531229 0.394678 0.125 Uiso 1 1 calc GR . . . .
H20C H 0.673468 1.407044 0.420542 0.125 Uiso 1 1 calc GR . . . .
C8 C 0.89822(18) 0.5671(6) 0.47955(13) 0.0873(14) Uani 1 1 d . . . . .
H8A H 0.925210 0.649680 0.469554 0.131 Uiso 1 1 calc GR . . . .
H8B H 0.903119 0.461852 0.464423 0.131 Uiso 1 1 calc GR . . . .
H8C H 0.905889 0.549983 0.510577 0.131 Uiso 1 1 calc GR . . . .
C74 C -0.0115(2) 0.7481(5) 0.38571(14) 0.0804(12) Uani 1 1 d . . . . .
H74A H -0.050734 0.761590 0.395651 0.096 Uiso 1 1 calc R . . . .
H74B H 0.002245 0.859332 0.377498 0.096 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
Cl1 C74 1.719(4) . ?
Cl2 C74 1.745(4) . ?
N2 C54 1.409(3) . ?
N2 C41 1.437(3) . ?
N2 C44 1.406(3) . ?
N1 C57 1.435(3) . ?
N1 C69 1.409(3) . ?
N1 C59 1.414(3) . ?
N3 C22 1.410(3) . ?
N3 C25 1.404(4) . ?
N3 C31 1.446(3) . ?
N4 C1 1.407(4) . ?
N4 C16 1.438(4) . ?
N4 C15 1.404(4) . ?
C54 C53 1.402(4) . ?
C54 C55 1.388(4) . ?
C41 C40 1.380(4) . ?
C41 C42 1.384(4) . ?
C53 C58 1.399(3) . ?
C53 C50 1.520(4) . ?
C44 C49 1.407(4) . ?
C44 C45 1.396(4) . ?
C49 C50 1.527(4) . ?
C49 C48 1.384(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.385(4) . ?
C57 C56 1.379(4) . ?
C69 C70 1.395(4) . ?
C69 C68 1.397(4) . ?
C22 C18 1.414(4) . ?
C22 C23 1.391(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.382(4) . ?
C59 C64 1.399(4) . ?
C59 C60 1.393(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C55 H55 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.379(4) . ?
C64 C65 1.530(4) . ?
C64 C63 1.398(4) . ?
O1 C37 1.218(4) . ?
C38 C43 1.381(4) . ?
C38 C37 1.500(4) . ?
C18 C17 1.386(4) . ?
C18 C19 1.521(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C68 C65 1.524(4) . ?
C68 C73 1.394(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(4) . ?
C25 C26 1.400(4) . ?
C25 C30 1.397(4) . ?
C50 C52 1.549(4) . ?
C50 C51 1.518(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.398(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.384(4) . ?
C31 C32 1.378(4) . ?
C31 C36 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.396(4) . ?
C16 C17 1.381(4) . ?
C16 C24 1.386(4) . ?
C17 H17 0.9500 . ?
C15 C14 1.391(4) . ?
C15 C10 1.399(4) . ?
C26 C19 1.526(4) . ?
C26 C27 1.391(4) . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.368(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.379(4) . ?
C46 H46 0.9500 . ?
C34 C35 1.389(4) . ?
C34 C37 1.491(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(4) . ?
C43 H43 0.9500 . ?
C6 C7 1.522(5) . ?
C6 C5 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(4) . ?
C10 C7 1.535(4) . ?
C10 C11 1.388(4) . ?
C65 C66 1.543(5) . ?
C65 C67 1.545(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.367(4) . ?
C19 C21 1.553(5) . ?
C19 C20 1.526(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(5) . ?
C73 H73 0.9500 . ?
C73 C72 1.390(5) . ?
C62 H62 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.362(5) . ?
C7 C9 1.549(5) . ?
C7 C8 1.529(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C36 H36 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C28 H28 0.9500 . ?
C72 H72 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 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
C54 N2 C41 118.2(2) . . ?
C44 N2 C54 120.0(2) . . ?
C44 N2 C41 120.0(2) . . ?
C69 N1 C57 120.3(2) . . ?
C69 N1 C59 118.0(2) . . ?
C59 N1 C57 120.5(2) . . ?
C22 N3 C31 116.8(2) . . ?
C25 N3 C22 120.7(2) . . ?
C25 N3 C31 119.2(2) . . ?
C1 N4 C16 119.1(2) . . ?
C15 N4 C1 119.6(2) . . ?
C15 N4 C16 120.1(2) . . ?
C53 C54 N2 119.5(2) . . ?
C55 C54 N2 120.3(2) . . ?
C55 C54 C53 120.2(2) . . ?
C40 C41 N2 121.5(2) . . ?
C40 C41 C42 119.6(2) . . ?
C42 C41 N2 118.7(2) . . ?
C54 C53 C50 119.5(2) . . ?
C58 C53 C54 117.5(2) . . ?
C58 C53 C50 122.4(2) . . ?
N2 C44 C49 119.8(2) . . ?
C45 C44 N2 120.3(2) . . ?
C45 C44 C49 119.8(2) . . ?
C44 C49 C50 118.7(2) . . ?
C48 C49 C44 118.0(2) . . ?
C48 C49 C50 122.8(2) . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.1(2) . . ?
C57 C58 H58 118.9 . . ?
C58 C57 N1 118.2(2) . . ?
C56 C57 N1 122.6(2) . . ?
C56 C57 C58 119.2(2) . . ?
C70 C69 N1 120.4(2) . . ?
C70 C69 C68 120.9(2) . . ?
C68 C69 N1 118.7(2) . . ?
N3 C22 C18 120.2(3) . . ?
C23 C22 N3 119.6(2) . . ?
C23 C22 C18 120.1(3) . . ?
C57 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C64 C59 N1 118.4(2) . . ?
C60 C59 N1 121.2(2) . . ?
C60 C59 C64 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C39 C40 H40 119.8 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C69 C70 H70 120.1 . . ?
C71 C70 C69 119.9(3) . . ?
C71 C70 H70 120.1 . . ?
C59 C64 C65 118.3(2) . . ?
C63 C64 C59 117.4(3) . . ?
C63 C64 C65 124.0(3) . . ?
C39 C38 C37 123.5(3) . . ?
C43 C38 C39 118.6(3) . . ?
C43 C38 C37 117.8(3) . . ?
C22 C18 C19 121.6(3) . . ?
C17 C18 C22 117.5(3) . . ?
C17 C18 C19 120.7(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C69 C68 C65 118.3(2) . . ?
C73 C68 C69 117.5(3) . . ?
C73 C68 C65 123.9(3) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 C59 120.4(3) . . ?
C61 C60 H60 119.8 . . ?
C26 C25 N3 120.7(3) . . ?
C30 C25 N3 119.7(3) . . ?
C30 C25 C26 119.5(3) . . ?
C53 C50 C49 109.0(2) . . ?
C53 C50 C52 107.1(2) . . ?
C49 C50 C52 106.8(2) . . ?
C51 C50 C53 113.0(2) . . ?
C51 C50 C49 113.0(2) . . ?
C51 C50 C52 107.6(3) . . ?
C2 C1 N4 121.0(3) . . ?
C2 C1 C6 120.6(3) . . ?
C6 C1 N4 118.4(3) . . ?
C49 C48 H48 118.9 . . ?
C49 C48 C47 122.2(3) . . ?
C47 C48 H48 118.9 . . ?
C32 C31 N3 120.1(3) . . ?
C32 C31 C36 120.0(3) . . ?
C36 C31 N3 119.8(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C17 C16 N4 122.4(3) . . ?
C17 C16 C24 119.2(3) . . ?
C24 C16 N4 118.3(3) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C14 C15 N4 121.4(3) . . ?
C14 C15 C10 119.7(3) . . ?
C10 C15 N4 118.9(3) . . ?
C25 C26 C19 121.9(3) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C19 120.6(3) . . ?
C23 C24 C16 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C16 C24 H24 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.0(3) . . ?
C29 C30 H30 119.5 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C48 C47 H47 120.3 . . ?
C46 C47 C48 119.3(3) . . ?
C46 C47 H47 120.3 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 119.9 . . ?
C33 C34 C37 122.6(3) . . ?
C35 C34 C33 118.9(3) . . ?
C35 C34 C37 118.2(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C1 C6 C7 118.8(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 123.1(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C60 C61 H61 120.3 . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.3 . . ?
C15 C10 C7 117.9(3) . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C7 123.3(3) . . ?
C64 C65 C66 108.2(2) . . ?
C64 C65 C67 111.8(3) . . ?
C68 C65 C64 107.8(2) . . ?
C68 C65 C66 107.8(2) . . ?
C68 C65 C67 112.8(2) . . ?
C66 C65 C67 108.2(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C64 C63 H63 119.1 . . ?
C62 C63 C64 121.9(3) . . ?
C62 C63 H63 119.1 . . ?
C18 C19 C26 110.6(2) . . ?
C18 C19 C21 110.7(3) . . ?
C18 C19 C20 107.9(3) . . ?
C26 C19 C21 110.5(3) . . ?
C20 C19 C26 108.8(3) . . ?
C20 C19 C21 108.3(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(3) . . ?
C72 C71 H71 119.8 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.4(3) . . ?
C28 C27 H27 118.8 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C68 C73 H73 119.2 . . ?
C72 C73 C68 121.6(3) . . ?
C72 C73 H73 119.2 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.3(3) . . ?
C63 C62 H62 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.9 . . ?
C6 C7 C10 108.2(3) . . ?
C6 C7 C9 108.1(3) . . ?
C6 C7 C8 112.3(3) . . ?
C10 C7 C9 107.0(3) . . ?
C8 C7 C10 112.2(3) . . ?
C8 C7 C9 108.8(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 H36 120.2 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.1 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.3 . . ?
O1 C37 C38 118.6(3) . . ?
O1 C37 C34 118.8(3) . . ?
C34 C37 C38 122.6(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C71 C72 C73 119.7(3) . . ?
C71 C72 H72 120.2 . . ?
C73 C72 H72 120.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Cl1 C74 Cl2 113.2(2) . . ?
Cl1 C74 H74A 108.9 . . ?
Cl1 C74 H74B 108.9 . . ?
Cl2 C74 H74A 108.9 . . ?
Cl2 C74 H74B 108.9 . . ?
H74A C74 H74B 107.7 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.755
-1 0 1 1.057
1 0 1 1.132
3 0 1 2.759
-2 0 2 2.114
0 0 2 1.311
2 0 2 2.265
-1 2 2 5.294
-1 0 3 2.095
1 0 3 2.210
-4 1 3 4.652
0 0 4 2.622
2 0 4 3.259
-1 0 5 3.332
3 0 5 4.351
3 1 5 5.037

_platon_squeeze_details          
;
TITL 1_0m_a.res in P2(1)/n
CELL   23.2684    8.0445   31.1544     90.00     94.11     90.00
SPGR P21/n
# Solvent Accessible Volume =       174
# Electrons Found in S.A.V. =        59
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.448 0.400 0.489 !       5.53 eA-3
C102 0.008 0.963 0.043 !       3.07 eA-3
C103 0.005 0.970 0.005 !       2.09 eA-3
Q104 0.031 0.775 0.035 !       0.53 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 88 30 ' '
2 0.500 0.500 0.500 88 30 ' '

_platon_squeeze_void_probe_radius 1.20

_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_220191028_0m
_database_code_depnum_ccdc_archive 'CCDC 1993622'
loop_
_audit_author_name
_audit_author_address
'Yafei Wang'
;Changzhou University
China
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-10-10
_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         'C H2 Cl2, C51 H41 N5'
_chemical_formula_sum            'C52 H43 Cl2 N5'
_chemical_formula_weight         808.81
_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'

_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                   59.7302(19)
_cell_length_b                   8.9036(3)
_cell_length_c                   54.0886(19)
_cell_angle_alpha                90
_cell_angle_beta                 119.0850(10)
_cell_angle_gamma                90
_cell_volume                     25137.8(15)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    2517
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.318
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1426 before and 0.0971 after correction. The Ratio of minimum to maximum transmission is 0.5634. 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    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10176
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -72
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            132351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.711
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13795
_reflns_number_total             23853
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         23853
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1375
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+55.5154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.2033
_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.a Secondary CH2 refined with riding coordinates:
 C152(H15A,H15B), C153(H15C,H15D), C151(H15E,H15F)
2.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C85(H85), C17(H17), C31(H31), C134(H134), C83(H83), C95(H95),
 C131(H131), C01I(H01I), C120(H120), C116(H116), C18(H18), C23(H23), C46(H46),
 C87(H87), C72(H72), C107(H107), C128(H128), C82(H82), C114(H114), C119(H119),
 C40(H40), C67(H67), C37(H37), C133(H133), C20(H20), C104(H104), C66(H66),
 C75(H75), C70(H70), C69(H69), C130(H130), C47(H47), C21(H21), C111(H111),
 C112(H112), C26(H26), C106(H106), C90(H90), C73(H73), C113(H113), C48(H48),
 C88(H88), C54(H54), C105(H105), C24(H24), C38(H38), C96(H96), C49(H49),
 C59(H59), C125(H125), C89(H89), C39(H39), C50(H50), C74(H74), C25(H25),
 C03S(H03S), C63(H63), C127(H127), C97(H97), C2(H2), C126(H126), C150(H150),
 C146(H146), C52(H52), C53(H53), C6(H6), C143(H143), C61(H61), C139(H139),
 C60(H60), C14(H14), C5(H5), C51(H51), C141(H141), C149(H149), C62(H62), C4(H4),
  C3(H3), C148(H148), C142(H142), C10(H10), C147(H147), C140(H140), C11(H11),
 C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C100(H10A,H10B,H10C), C43(H43A,H43B,
 H43C), C123(H12A,H12B,H12C), C122(H12D,H12E,H12F), C101(H10D,H10E,H10F),
 C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C42(H42A,H42B,H42C), C35(H35A,H35B,
 H35C), C34(H34A,H34B,H34C)
;
_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
Cl1 Cl 0.91264(2) 0.39578(17) 0.69652(3) 0.0746(4) Uani 1 1 d . . . . .
Cl2 Cl 0.88595(3) 0.23787(17) 0.64328(3) 0.0833(4) Uani 1 1 d . . . . .
Cl4 Cl 0.84099(3) 0.7914(2) 0.59409(3) 0.0921(5) Uani 1 1 d . . . . .
Cl3 Cl 0.88753(3) 0.63027(18) 0.62982(4) 0.1012(5) Uani 1 1 d . . . . .
Cl6 Cl 0.64114(3) 0.1897(2) 0.56028(4) 0.1018(5) Uani 1 1 d . . . . .
N10 N 0.92811(5) 0.5833(3) 0.79409(6) 0.0269(6) Uani 1 1 d . . . . .
N15 N 1.02203(5) 0.8306(3) 1.00367(6) 0.0304(7) Uani 1 1 d . . . . .
Cl5 Cl 0.61063(8) -0.0570(5) 0.52845(5) 0.264(2) Uani 1 1 d . . . . .
N13 N 0.97759(5) 0.7904(3) 0.97357(6) 0.0289(7) Uani 1 1 d . . . . .
N12 N 0.88559(5) 1.0827(3) 0.86260(6) 0.0294(7) Uani 1 1 d . . . . .
N4 N 0.86845(5) -0.1551(3) 0.53413(6) 0.0281(7) Uani 1 1 d . . . . .
N14 N 1.00099(5) 0.9424(3) 0.95814(6) 0.0279(6) Uani 1 1 d . . . . .
N5 N 0.95001(5) 0.0926(3) 0.63262(6) 0.0273(6) Uani 1 1 d . . . . .
N6 N 0.72522(5) 0.6407(3) 0.58167(6) 0.0303(7) Uani 1 1 d . . . . .
N11 N 0.81125(5) 0.7253(3) 0.77531(6) 0.0305(7) Uani 1 1 d . . . . .
N3 N 0.78435(5) 0.2709(3) 0.43877(6) 0.0333(7) Uani 1 1 d . . . . .
N1 N 0.75950(5) 0.1670(3) 0.45802(6) 0.0341(7) Uani 1 1 d . . . . .
N8 N 0.76936(5) 0.5833(3) 0.60089(6) 0.0315(7) Uani 1 1 d . . . . .
N9 N 0.85701(5) 0.2179(3) 0.70613(6) 0.0308(7) Uani 1 1 d . . . . .
N7 N 0.74556(5) 0.4780(3) 0.62124(6) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.74005(6) 0.3266(3) 0.41794(6) 0.0382(8) Uani 1 1 d . . . . .
C80 C 0.89727(6) 0.2443(4) 0.74992(7) 0.0230(7) Uani 1 1 d . . . . .
C94 C 0.94785(6) 0.6403(3) 0.78964(7) 0.0252(7) Uani 1 1 d . . . . .
C117 C 0.84370(6) 1.0573(4) 0.82110(7) 0.0248(7) Uani 1 1 d . . . . .
C30 C 0.88889(6) -0.0943(4) 0.55851(7) 0.0224(7) Uani 1 1 d . . . . .
C108 C 0.79164(6) 0.6573(4) 0.77835(7) 0.0253(7) Uani 1 1 d . . . . .
C45 C 0.97032(6) 0.1664(4) 0.63136(7) 0.0251(7) Uani 1 1 d . . . . .
C32 C 0.90766(6) 0.1127(4) 0.59134(7) 0.0277(8) Uani 1 1 d . . . . .
H32 H 0.906464 0.212126 0.596964 0.033 Uiso 1 1 calc R . . . .
C19 C 0.84695(6) -0.0628(4) 0.51568(7) 0.0260(8) Uani 1 1 d . . . . .
C29 C 0.91109(6) -0.1812(4) 0.57466(7) 0.0248(7) Uani 1 1 d . . . . .
C86 C 0.92990(6) 0.5895(4) 0.82095(7) 0.0260(7) Uani 1 1 d . . . . .
C144 C 0.99953(7) 0.7682(4) 0.99758(7) 0.0285(8) Uani 1 1 d . . . . .
C85 C 0.91437(6) 0.3388(4) 0.77106(7) 0.0251(7) Uani 1 1 d . . . . .
H85 H 0.930330 0.299309 0.785017 0.030 Uiso 1 1 calc R . . . .
C17 C 0.82381(6) 0.0698(4) 0.47196(7) 0.0299(8) Uani 1 1 d . . . . .
H17 H 0.822627 0.104839 0.454776 0.036 Uiso 1 1 calc R . . . .
C36 C 0.95292(6) 0.0525(4) 0.65917(7) 0.0252(7) Uani 1 1 d . . . . .
C58 C 0.70117(6) 0.5406(4) 0.60305(7) 0.0306(8) Uani 1 1 d . . . . .
C33 C 0.92935(6) 0.0287(4) 0.60721(7) 0.0249(7) Uani 1 1 d . . . . .
C81 C 0.87406(6) 0.3064(4) 0.72903(7) 0.0253(7) Uani 1 1 d . . . . .
C91 C 0.94933(6) 0.6720(4) 0.84298(7) 0.0274(8) Uani 1 1 d . . . . .
C31 C 0.88768(6) 0.0522(4) 0.56724(7) 0.0269(8) Uani 1 1 d . . . . .
H31 H 0.872792 0.110952 0.556349 0.032 Uiso 1 1 calc R . . . .
C109 C 0.81116(6) 0.7240(4) 0.74931(7) 0.0272(8) Uani 1 1 d . . . . .
C64 C 0.76714(6) 0.4969(4) 0.61976(7) 0.0268(8) Uani 1 1 d . . . . .
C137 C 1.02183(6) 0.9147(4) 0.98322(7) 0.0282(8) Uani 1 1 d . . . . .
C134 C 0.93213(6) 1.0647(4) 0.88626(7) 0.0300(8) Uani 1 1 d . . . . .
H134 H 0.932201 1.129395 0.872334 0.036 Uiso 1 1 calc R . . . .
C84 C 0.90896(6) 0.4886(4) 0.77248(7) 0.0260(7) Uani 1 1 d . . . . .
C83 C 0.88546(6) 0.5462(4) 0.75297(7) 0.0293(8) Uani 1 1 d . . . . .
H83 H 0.881264 0.647730 0.754255 0.035 Uiso 1 1 calc R . . . .
C15 C 0.78133(6) 0.1853(4) 0.45723(7) 0.0311(8) Uani 1 1 d . . . . .
C95 C 0.94716(6) 0.6140(4) 0.76381(7) 0.0293(8) Uani 1 1 d . . . . .
H95 H 0.933369 0.558476 0.749495 0.035 Uiso 1 1 calc R . . . .
C71 C 0.86437(6) 0.0770(4) 0.70079(7) 0.0262(7) Uani 1 1 d . . . . .
C110 C 0.79320(6) 0.6376(4) 0.72667(7) 0.0274(8) Uani 1 1 d . . . . .
C01F C 0.96947(6) 0.1376(4) 0.68281(7) 0.0268(8) Uani 1 1 d . . . . .
C131 C 0.93191(6) 0.8673(4) 0.92586(7) 0.0310(8) Uani 1 1 d . . . . .
H131 H 0.931762 0.798179 0.939161 0.037 Uiso 1 1 calc R . . . .
C135 C 0.97933(6) 0.8809(4) 0.95488(7) 0.0267(8) Uani 1 1 d . . . . .
C01I C 0.93072(6) -0.1158(4) 0.59861(7) 0.0260(7) Uani 1 1 d . . . . .
H01I H 0.945821 -0.172707 0.609635 0.031 Uiso 1 1 calc R . . . .
C118 C 0.86711(6) 0.9941(4) 0.84079(7) 0.0253(7) Uani 1 1 d . . . . .
C16 C 0.80449(6) 0.1029(4) 0.47826(7) 0.0275(8) Uani 1 1 d . . . . .
C76 C 0.88655(6) 0.0064(4) 0.72146(7) 0.0262(7) Uani 1 1 d . . . . .
C120 C 0.85371(6) 0.7549(4) 0.81702(8) 0.0335(9) Uani 1 1 d . . . . .
H120 H 0.857313 0.652468 0.815502 0.040 Uiso 1 1 calc R . . . .
C77 C 0.90264(6) 0.0766(4) 0.75068(7) 0.0259(7) Uani 1 1 d . . . . .
C57 C 0.72530(6) 0.5532(4) 0.60184(7) 0.0303(8) Uani 1 1 d . . . . .
C116 C 0.82564(6) 0.9649(4) 0.80025(7) 0.0274(8) Uani 1 1 d . . . . .
H116 H 0.809569 1.006578 0.787049 0.033 Uiso 1 1 calc R . . . .
C18 C 0.84485(6) -0.0141(4) 0.49052(7) 0.0291(8) Uani 1 1 d . . . . .
H18 H 0.857847 -0.038028 0.485852 0.035 Uiso 1 1 calc R . . . .
C44 C 0.98773(6) 0.2512(4) 0.65490(7) 0.0261(8) Uani 1 1 d . . . . .
C23 C 0.84361(6) -0.3735(4) 0.50882(8) 0.0334(8) Uani 1 1 d . . . . .
H23 H 0.829127 -0.310810 0.498474 0.040 Uiso 1 1 calc R . . . .
C93 C 0.96788(6) 0.7236(4) 0.81084(7) 0.0290(8) Uani 1 1 d . . . . .
C01U C 0.87893(6) 1.2235(4) 0.86925(7) 0.0282(8) Uani 1 1 d . . . . .
C56 C 0.74792(6) 0.6535(4) 0.58234(7) 0.0293(8) Uani 1 1 d . . . . .
C22 C 0.86667(6) -0.3106(4) 0.52915(7) 0.0262(7) Uani 1 1 d . . . . .
C132 C 0.95508(6) 0.9207(4) 0.92908(7) 0.0272(8) Uani 1 1 d . . . . .
C27 C 0.88805(6) -0.4026(4) 0.54451(7) 0.0248(7) Uani 1 1 d . . . . .
C46 C 0.97345(7) 0.1569(4) 0.60758(8) 0.0317(8) Uani 1 1 d . . . . .
H46 H 0.961474 0.101414 0.591588 0.038 Uiso 1 1 calc R . . . .
C87 C 0.91173(6) 0.5127(4) 0.82550(8) 0.0316(8) Uani 1 1 d . . . . .
H87 H 0.898709 0.455849 0.810570 0.038 Uiso 1 1 calc R . . . .
C55 C 0.74933(6) 0.7507(4) 0.56097(7) 0.0301(8) Uani 1 1 d . . . . .
C7 C 0.76303(7) 0.3399(4) 0.41953(7) 0.0348(9) Uani 1 1 d . . . . .
C68 C 0.83427(6) 0.2865(4) 0.68381(7) 0.0316(8) Uani 1 1 d . . . . .
C72 C 0.84934(7) 0.0057(4) 0.67473(7) 0.0326(8) Uani 1 1 d . . . . .
H72 H 0.834565 0.054538 0.660445 0.039 Uiso 1 1 calc R . . . .
C107 C 0.79034(6) 0.6786(4) 0.80324(8) 0.0311(8) Uani 1 1 d . . . . .
H107 H 0.802500 0.741788 0.817681 0.037 Uiso 1 1 calc R . . . .
C103 C 0.77329(6) 0.5676(4) 0.75667(7) 0.0289(8) Uani 1 1 d . . . . .
C128 C 0.89444(7) 1.2916(4) 0.89539(8) 0.0328(8) Uani 1 1 d . . . . .
H128 H 0.909617 1.242635 0.908910 0.039 Uiso 1 1 calc R . . . .
C82 C 0.86812(6) 0.4550(4) 0.73160(7) 0.0298(8) Uani 1 1 d . . . . .
H82 H 0.851846 0.494256 0.718385 0.036 Uiso 1 1 calc R . . . .
C8 C 0.73935(7) 0.2397(4) 0.43753(8) 0.0353(9) Uani 1 1 d . . . . .
C65 C 0.79047(6) 0.4182(4) 0.64125(7) 0.0290(8) Uani 1 1 d . . . . .
C92 C 0.96903(6) 0.7625(4) 0.83881(7) 0.0313(8) Uani 1 1 d . . . . .
C114 C 0.82937(7) 0.8084(4) 0.74610(8) 0.0349(9) Uani 1 1 d . . . . .
H114 H 0.841423 0.867526 0.761432 0.042 Uiso 1 1 calc R . . . .
C119 C 0.87200(6) 0.8431(4) 0.83818(8) 0.0329(8) Uani 1 1 d . . . . .
H119 H 0.888088 0.800621 0.851118 0.040 Uiso 1 1 calc R . . . .
C115 C 0.83017(6) 0.8148(4) 0.79800(7) 0.0285(8) Uani 1 1 d . . . . .
C124 C 0.85598(6) 1.2941(4) 0.84930(7) 0.0287(8) Uani 1 1 d . . . . .
C129 C 0.90921(6) 1.0167(4) 0.88399(7) 0.0279(8) Uani 1 1 d . . . . .
C40 C 0.97265(7) 0.0942(4) 0.70911(8) 0.0355(9) Uani 1 1 d . . . . .
H40 H 0.984106 0.149517 0.725430 0.043 Uiso 1 1 calc R . . . .
C67 C 0.81071(6) 0.2506(4) 0.68106(8) 0.0325(8) Uani 1 1 d . . . . .
H67 H 0.809537 0.180677 0.693652 0.039 Uiso 1 1 calc R . . . .
C138 C 1.04630(6) 0.9849(4) 0.98846(8) 0.0338(9) Uani 1 1 d . . . . .
C37 C 0.93988(7) -0.0701(4) 0.66227(8) 0.0343(9) Uani 1 1 d . . . . .
H37 H 0.928706 -0.127695 0.646163 0.041 Uiso 1 1 calc R . . . .
C133 C 0.95503(6) 1.0178(4) 0.90898(7) 0.0311(8) Uani 1 1 d . . . . .
H133 H 0.970812 1.052333 0.910801 0.037 Uiso 1 1 calc R . . . .
C20 C 0.82805(6) -0.0272(4) 0.52253(8) 0.0341(9) Uani 1 1 d . . . . .
H20 H 0.829674 -0.058992 0.540092 0.041 Uiso 1 1 calc R . . . .
C104 C 0.75470(6) 0.4981(4) 0.76141(8) 0.0352(9) Uani 1 1 d . . . . .
H104 H 0.742283 0.435774 0.747027 0.042 Uiso 1 1 calc R . . . .
C102 C 0.77380(6) 0.5373(4) 0.72925(7) 0.0293(8) Uani 1 1 d . . . . .
C66 C 0.78876(7) 0.3167(4) 0.65988(7) 0.0330(8) Uani 1 1 d . . . . .
H66 H 0.772524 0.292902 0.658057 0.040 Uiso 1 1 calc R . . . .
C75 C 0.89258(7) -0.1349(4) 0.71526(8) 0.0355(9) Uani 1 1 d . . . . .
H75 H 0.907660 -0.183823 0.729014 0.043 Uiso 1 1 calc R . . . .
C70 C 0.81422(6) 0.4500(4) 0.64372(8) 0.0351(9) Uani 1 1 d . . . . .
H70 H 0.815431 0.517240 0.630791 0.042 Uiso 1 1 calc R . . . .
C69 C 0.83616(6) 0.3841(4) 0.66493(8) 0.0343(9) Uani 1 1 d . . . . .
H69 H 0.852395 0.405665 0.666551 0.041 Uiso 1 1 calc R . . . .
C121 C 0.83960(6) 1.2272(4) 0.82002(7) 0.0298(8) Uani 1 1 d . . . . .
C145 C 0.99863(7) 0.6680(4) 1.01911(8) 0.0352(9) Uani 1 1 d . . . . .
C130 C 0.90911(6) 0.9151(4) 0.90326(8) 0.0341(9) Uani 1 1 d . . . . .
H130 H 0.893304 0.877882 0.900964 0.041 Uiso 1 1 calc R . . . .
C79 C 0.89475(7) 0.0048(4) 0.77125(8) 0.0361(9) Uani 1 1 d . . . . .
H79A H 0.904518 0.051029 0.789959 0.054 Uiso 1 1 calc GR . . . .
H79B H 0.898307 -0.103256 0.772680 0.054 Uiso 1 1 calc GR . . . .
H79C H 0.876398 0.020918 0.764168 0.054 Uiso 1 1 calc GR . . . .
C47 C 0.99368(7) 0.2270(4) 0.60693(8) 0.0369(9) Uani 1 1 d . . . . .
H47 H 0.995366 0.221629 0.590366 0.044 Uiso 1 1 calc R . . . .
C21 C 0.80683(6) 0.0545(4) 0.50386(8) 0.0350(9) Uani 1 1 d . . . . .
H21 H 0.793802 0.077634 0.508528 0.042 Uiso 1 1 calc R . . . .
C111 C 0.79457(7) 0.6396(4) 0.70165(8) 0.0351(9) Uani 1 1 d . . . . .
H111 H 0.782534 0.581849 0.686070 0.042 Uiso 1 1 calc R . . . .
C41 C 0.98157(6) 0.2796(4) 0.67874(7) 0.0309(8) Uani 1 1 d . . . . .
C112 C 0.81256(7) 0.7215(4) 0.69852(8) 0.0377(9) Uani 1 1 d . . . . .
H112 H 0.812955 0.719246 0.681178 0.045 Uiso 1 1 calc R . . . .
C26 C 0.88505(7) -0.5563(4) 0.53898(8) 0.0358(9) Uani 1 1 d . . . . .
H26 H 0.899233 -0.620794 0.549509 0.043 Uiso 1 1 calc R . . . .
C106 C 0.77153(7) 0.6087(4) 0.80711(8) 0.0378(9) Uani 1 1 d . . . . .
H106 H 0.770875 0.623946 0.824129 0.045 Uiso 1 1 calc R . . . .
C1 C 0.76514(8) 0.4370(4) 0.39843(8) 0.0394(9) Uani 1 1 d . . . . .
C90 C 0.94914(7) 0.6760(4) 0.86856(8) 0.0365(9) Uani 1 1 d . . . . .
H90 H 0.962014 0.732325 0.883725 0.044 Uiso 1 1 calc R . . . .
C73 C 0.85593(7) -0.1351(4) 0.66975(8) 0.0399(9) Uani 1 1 d . . . . .
H73 H 0.845472 -0.183612 0.652178 0.048 Uiso 1 1 calc R . . . .
C113 C 0.83004(7) 0.8069(4) 0.72090(8) 0.0379(9) Uani 1 1 d . . . . .
H113 H 0.842495 0.864571 0.718998 0.045 Uiso 1 1 calc R . . . .
C48 C 1.01152(7) 0.3049(4) 0.63023(9) 0.0391(9) Uani 1 1 d . . . . .
H48 H 1.025857 0.350157 0.630086 0.047 Uiso 1 1 calc R . . . .
C88 C 0.91255(7) 0.5187(4) 0.85137(8) 0.0384(9) Uani 1 1 d . . . . .
H88 H 0.900260 0.465230 0.854272 0.046 Uiso 1 1 calc R . . . .
C54 C 0.72811(7) 0.8329(5) 0.54178(8) 0.0408(10) Uani 1 1 d . . . . .
H54 H 0.712417 0.825230 0.542165 0.049 Uiso 1 1 calc R . . . .
C78 C 0.93144(6) 0.0496(4) 0.76149(8) 0.0377(9) Uani 1 1 d . . . . .
H78A H 0.936602 0.100502 0.748985 0.057 Uiso 1 1 calc GR . . . .
H78B H 0.934644 -0.058418 0.761627 0.057 Uiso 1 1 calc GR . . . .
H78C H 0.941363 0.089604 0.780714 0.057 Uiso 1 1 calc GR . . . .
C105 C 0.75370(7) 0.5167(4) 0.78616(9) 0.0400(10) Uani 1 1 d . . . . .
H105 H 0.740948 0.467009 0.788807 0.048 Uiso 1 1 calc R . . . .
C28 C 0.91425(6) -0.3344(4) 0.56424(8) 0.0354(9) Uani 1 1 d . . . . .
C24 C 0.84166(7) -0.5257(4) 0.50361(8) 0.0393(9) Uani 1 1 d . . . . .
H24 H 0.825959 -0.566846 0.489417 0.047 Uiso 1 1 calc R . . . .
C38 C 0.94309(7) -0.1080(4) 0.68850(8) 0.0406(9) Uani 1 1 d . . . . .
H38 H 0.933883 -0.190385 0.690317 0.049 Uiso 1 1 calc R . . . .
C96 C 0.96630(7) 0.6680(4) 0.75889(9) 0.0381(9) Uani 1 1 d . . . . .
H96 H 0.965836 0.648263 0.741390 0.046 Uiso 1 1 calc R . . . .
C49 C 1.00832(7) 0.3164(4) 0.65381(8) 0.0341(9) Uani 1 1 d . . . . .
H49 H 1.020618 0.370675 0.669779 0.041 Uiso 1 1 calc R . . . .
C100 C 0.78159(8) 0.3728(4) 0.72912(8) 0.0404(9) Uani 1 1 d . . . . .
H10A H 0.780441 0.349437 0.710836 0.061 Uiso 1 1 calc GR . . . .
H10B H 0.770063 0.306551 0.732196 0.061 Uiso 1 1 calc GR . . . .
H10C H 0.799229 0.357484 0.744265 0.061 Uiso 1 1 calc GR . . . .
C59 C 0.68008(7) 0.6282(4) 0.58569(8) 0.0397(9) Uani 1 1 d . . . . .
H59 H 0.680900 0.694309 0.572365 0.048 Uiso 1 1 calc R . . . .
C9 C 0.71411(7) 0.2180(5) 0.43599(8) 0.0401(10) Uani 1 1 d . . . . .
C125 C 0.85023(7) 1.4323(4) 0.85695(9) 0.0389(9) Uani 1 1 d . . . . .
H125 H 0.834894 1.481873 0.843956 0.047 Uiso 1 1 calc R . . . .
C89 C 0.93108(7) 0.6018(4) 0.87291(8) 0.0393(9) Uani 1 1 d . . . . .
H89 H 0.931487 0.608259 0.890657 0.047 Uiso 1 1 calc R . . . .
C39 C 0.95967(7) -0.0265(4) 0.71221(8) 0.0418(10) Uani 1 1 d . . . . .
H39 H 0.962102 -0.053262 0.730352 0.050 Uiso 1 1 calc R . . . .
C50 C 0.77202(7) 0.7642(5) 0.56007(9) 0.0446(10) Uani 1 1 d . . . . .
H50 H 0.786763 0.710106 0.573158 0.054 Uiso 1 1 calc R . . . .
C74 C 0.87754(8) -0.2056(4) 0.69007(9) 0.0429(10) Uani 1 1 d . . . . .
H74 H 0.881996 -0.302813 0.686640 0.051 Uiso 1 1 calc R . . . .
C43 C 0.96145(8) 0.4069(4) 0.66887(9) 0.0421(10) Uani 1 1 d . . . . .
H43A H 0.946291 0.377208 0.651229 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.968767 0.498592 0.665677 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.956547 0.425666 0.683452 0.063 Uiso 1 1 calc GR . . . .
C25 C 0.86228(7) -0.6186(4) 0.51881(8) 0.0402(9) Uani 1 1 d . . . . .
H25 H 0.860875 -0.723853 0.515486 0.048 Uiso 1 1 calc R . . . .
C03S C 0.98668(7) 0.7769(4) 0.80475(9) 0.0404(10) Uani 1 1 d . . . . .
H03S H 1.000471 0.833932 0.818735 0.048 Uiso 1 1 calc R . . . .
C63 C 0.69935(8) 0.4428(5) 0.62198(9) 0.0491(11) Uani 1 1 d . . . . .
H63 H 0.713449 0.380155 0.633692 0.059 Uiso 1 1 calc R . . . .
C127 C 0.88796(8) 1.4290(4) 0.90176(8) 0.0419(10) Uani 1 1 d . . . . .
H127 H 0.898799 1.474954 0.919494 0.050 Uiso 1 1 calc R . . . .
C123 C 0.84898(8) 1.2908(4) 0.80018(8) 0.0430(10) Uani 1 1 d . . . . .
H12A H 0.867413 1.272520 0.808367 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.845675 1.399083 0.797822 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.839833 1.241224 0.781710 0.064 Uiso 1 1 calc GR . . . .
C122 C 0.81132(7) 1.2646(4) 0.80874(10) 0.0490(11) Uani 1 1 d . . . . .
H12D H 0.801067 1.215962 0.790338 0.074 Uiso 1 1 calc GR . . . .
H12E H 0.808906 1.373636 0.806568 0.074 Uiso 1 1 calc GR . . . .
H12F H 0.805847 1.228204 0.822060 0.074 Uiso 1 1 calc GR . . . .
C97 C 0.98605(7) 0.7504(5) 0.77947(9) 0.0457(11) Uani 1 1 d . . . . .
H97 H 0.999198 0.788793 0.776162 0.055 Uiso 1 1 calc R . . . .
C101 C 0.74697(7) 0.5642(5) 0.70372(8) 0.0432(10) Uani 1 1 d . . . . .
H10D H 0.741861 0.668649 0.703818 0.065 Uiso 1 1 calc GR . . . .
H10E H 0.734594 0.496755 0.704974 0.065 Uiso 1 1 calc GR . . . .
H10F H 0.747429 0.544162 0.686152 0.065 Uiso 1 1 calc GR . . . .
C2 C 0.78819(9) 0.4475(5) 0.39820(8) 0.0484(11) Uani 1 1 d . . . . .
H2 H 0.802530 0.390880 0.411383 0.058 Uiso 1 1 calc R . . . .
C98 C 0.99621(7) 0.7321(5) 0.86357(8) 0.0462(11) Uani 1 1 d . . . . .
H98A H 0.996835 0.758577 0.881480 0.069 Uiso 1 1 calc GR . . . .
H98B H 1.008677 0.792955 0.861139 0.069 Uiso 1 1 calc GR . . . .
H98C H 1.000366 0.625433 0.863794 0.069 Uiso 1 1 calc GR . . . .
C126 C 0.86586(8) 1.4999(4) 0.88256(9) 0.0448(10) Uani 1 1 d . . . . .
H126 H 0.861396 1.594820 0.886907 0.054 Uiso 1 1 calc R . . . .
C99 C 0.96321(8) 0.9311(4) 0.83920(9) 0.0461(10) Uani 1 1 d . . . . .
H99A H 0.945368 0.951153 0.825035 0.069 Uiso 1 1 calc GR . . . .
H99B H 0.974644 0.990484 0.834811 0.069 Uiso 1 1 calc GR . . . .
H99C H 0.965906 0.958671 0.857993 0.069 Uiso 1 1 calc GR . . . .
C42 C 1.00507(8) 0.3293(5) 0.70584(8) 0.0508(11) Uani 1 1 d . . . . .
H42A H 1.000029 0.355163 0.720062 0.076 Uiso 1 1 calc GR . . . .
H42B H 1.012705 0.417308 0.701944 0.076 Uiso 1 1 calc GR . . . .
H42C H 1.017600 0.247368 0.712971 0.076 Uiso 1 1 calc GR . . . .
C150 C 1.01943(8) 0.6597(5) 1.04599(8) 0.0456(10) Uani 1 1 d . . . . .
H150 H 1.034390 0.717414 1.050864 0.055 Uiso 1 1 calc R . . . .
C146 C 0.97716(8) 0.5819(5) 1.01227(9) 0.0462(10) Uani 1 1 d . . . . .
H146 H 0.962749 0.587575 0.993850 0.055 Uiso 1 1 calc R . . . .
C52 C 0.75225(8) 0.9354(5) 0.52133(9) 0.0502(11) Uani 1 1 d . . . . .
H52 H 0.753235 0.997586 0.507609 0.060 Uiso 1 1 calc R . . . .
C53 C 0.72970(8) 0.9250(5) 0.52228(9) 0.0491(11) Uani 1 1 d . . . . .
H53 H 0.715194 0.981636 0.509436 0.059 Uiso 1 1 calc R . . . .
C6 C 0.74414(9) 0.5185(5) 0.37867(9) 0.0524(12) Uani 1 1 d . . . . .
H6 H 0.728130 0.512117 0.378361 0.063 Uiso 1 1 calc R . . . .
C143 C 1.06883(7) 0.9568(5) 1.01352(9) 0.0508(11) Uani 1 1 d . . . . .
H143 H 1.068784 0.890863 1.027300 0.061 Uiso 1 1 calc R . . . .
C61 C 0.65668(8) 0.5243(5) 0.60693(10) 0.0529(12) Uani 1 1 d . . . . .
H61 H 0.641509 0.519659 0.608463 0.063 Uiso 1 1 calc R . . . .
C139 C 1.04699(7) 1.0800(5) 0.96880(9) 0.0522(12) Uani 1 1 d . . . . .
H139 H 1.031665 1.100632 0.951724 0.063 Uiso 1 1 calc R . . . .
C60 C 0.65789(7) 0.6199(5) 0.58769(10) 0.0499(11) Uani 1 1 d . . . . .
H60 H 0.643521 0.680164 0.575776 0.060 Uiso 1 1 calc R . . . .
C14 C 0.70998(8) 0.0989(5) 0.44957(9) 0.0512(11) Uani 1 1 d . . . . .
H14 H 0.723663 0.032125 0.460592 0.061 Uiso 1 1 calc R . . . .
C5 C 0.74686(11) 0.6092(5) 0.35944(9) 0.0651(14) Uani 1 1 d . . . . .
H5 H 0.732537 0.664619 0.345917 0.078 Uiso 1 1 calc R . . . .
C51 C 0.77331(8) 0.8558(5) 0.54025(9) 0.0526(12) Uani 1 1 d . . . . .
H51 H 0.788914 0.863832 0.539690 0.063 Uiso 1 1 calc R . . . .
C152 C 0.90798(8) 0.2265(5) 0.67869(9) 0.0541(12) Uani 1 1 d . . . . .
H15A H 0.924558 0.192248 0.680713 0.065 Uiso 1 1 calc R . . . .
H15B H 0.902156 0.150154 0.687627 0.065 Uiso 1 1 calc R . . . .
C141 C 1.09170(8) 1.1195(6) 0.99830(10) 0.0587(13) Uani 1 1 d . . . . .
H141 H 1.107277 1.165931 1.001739 0.070 Uiso 1 1 calc R . . . .
C149 C 1.01819(11) 0.5657(5) 1.06586(10) 0.0608(13) Uani 1 1 d . . . . .
H149 H 1.032326 0.560735 1.084473 0.073 Uiso 1 1 calc R . . . .
C62 C 0.67711(8) 0.4361(6) 0.62384(10) 0.0614(13) Uani 1 1 d . . . . .
H62 H 0.676046 0.369699 0.636978 0.074 Uiso 1 1 calc R . . . .
C4 C 0.76967(11) 0.6203(5) 0.35954(9) 0.0599(13) Uani 1 1 d . . . . .
H4 H 0.771198 0.683428 0.346288 0.072 Uiso 1 1 calc R . . . .
C3 C 0.79055(10) 0.5392(5) 0.37904(9) 0.0599(13) Uani 1 1 d . . . . .
H3 H 0.806500 0.546601 0.379235 0.072 Uiso 1 1 calc R . . . .
C148 C 0.99695(11) 0.4805(5) 1.05898(11) 0.0615(14) Uani 1 1 d . . . . .
H148 H 0.996311 0.416845 1.072716 0.074 Uiso 1 1 calc R . . . .
C142 C 1.09112(7) 1.0254(6) 1.01813(10) 0.0646(14) Uani 1 1 d . . . . .
H142 H 1.106438 1.007436 1.035364 0.078 Uiso 1 1 calc R . . . .
C10 C 0.69385(8) 0.3155(5) 0.42019(10) 0.0581(13) Uani 1 1 d . . . . .
H10 H 0.696231 0.397927 0.410558 0.070 Uiso 1 1 calc R . . . .
C147 C 0.97668(10) 0.4876(5) 1.03226(11) 0.0594(13) Uani 1 1 d . . . . .
H147 H 0.962035 0.426832 1.027326 0.071 Uiso 1 1 calc R . . . .
C140 C 1.06957(8) 1.1455(6) 0.97353(10) 0.0630(14) Uani 1 1 d . . . . .
H140 H 1.069814 1.209134 0.959557 0.076 Uiso 1 1 calc R . . . .
C11 C 0.67018(8) 0.2920(6) 0.41855(11) 0.0685(15) Uani 1 1 d . . . . .
H11 H 0.656565 0.360326 0.408183 0.082 Uiso 1 1 calc R . . . .
C12 C 0.66625(8) 0.1726(7) 0.43156(11) 0.0650(14) Uani 1 1 d . . . . .
H12 H 0.649825 0.156158 0.429809 0.078 Uiso 1 1 calc R . . . .
C35 C 0.92784(9) -0.3086(6) 0.54665(12) 0.0753(18) Uani 1 1 d . . . . .
H35A H 0.918141 -0.235463 0.531664 0.113 Uiso 1 1 calc GR . . . .
H35B H 0.928868 -0.403784 0.538151 0.113 Uiso 1 1 calc GR . . . .
H35C H 0.945158 -0.270211 0.558930 0.113 Uiso 1 1 calc GR . . . .
C13 C 0.68611(8) 0.0752(6) 0.44735(10) 0.0649(14) Uani 1 1 d . . . . .
H13 H 0.683444 -0.007767 0.456667 0.078 Uiso 1 1 calc R . . . .
C34 C 0.93007(9) -0.4408(5) 0.58905(11) 0.085(2) Uani 1 1 d . . . . .
H34A H 0.947354 -0.399811 0.600466 0.127 Uiso 1 1 calc GR . . . .
H34B H 0.931144 -0.539598 0.581704 0.127 Uiso 1 1 calc GR . . . .
H34C H 0.921816 -0.450891 0.600804 0.127 Uiso 1 1 calc GR . . . .
C153 C 0.87410(9) 0.8034(6) 0.61575(12) 0.0743(15) Uani 1 1 d . . . . .
H15C H 0.881925 0.843108 0.604611 0.089 Uiso 1 1 calc R . . . .
H15D H 0.877944 0.874736 0.631360 0.089 Uiso 1 1 calc R . . . .
C151 C 0.64013(17) 0.0160(9) 0.55175(14) 0.127(3) Uani 1 1 d . . . . .
H15E H 0.647298 -0.044455 0.569313 0.153 Uiso 1 1 calc R . . . .
H15F H 0.651569 0.002465 0.543462 0.153 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
Cl1 C152 1.737(5) . ?
Cl2 C152 1.720(5) . ?
Cl4 C153 1.744(5) . ?
Cl3 C153 1.734(5) . ?
Cl6 C151 1.606(8) . ?
N10 C94 1.407(4) . ?
N10 C86 1.405(4) . ?
N10 C84 1.444(4) . ?
N15 C144 1.339(4) . ?
N15 C137 1.332(4) . ?
Cl5 C151 1.719(8) . ?
N13 C144 1.338(4) . ?
N13 C135 1.335(4) . ?
N12 C118 1.402(4) . ?
N12 C01U 1.414(4) . ?
N12 C129 1.445(4) . ?
N4 C30 1.399(4) . ?
N4 C19 1.440(4) . ?
N4 C22 1.405(4) . ?
N14 C137 1.345(4) . ?
N14 C135 1.335(4) . ?
N5 C45 1.410(4) . ?
N5 C36 1.406(4) . ?
N5 C33 1.444(4) . ?
N6 C57 1.338(5) . ?
N6 C56 1.343(4) . ?
N11 C108 1.397(4) . ?
N11 C109 1.404(4) . ?
N11 C115 1.439(4) . ?
N3 C15 1.336(5) . ?
N3 C7 1.339(4) . ?
N1 C15 1.336(4) . ?
N1 C8 1.342(4) . ?
N8 C64 1.335(4) . ?
N8 C56 1.337(4) . ?
N9 C81 1.402(4) . ?
N9 C71 1.405(4) . ?
N9 C68 1.443(4) . ?
N7 C64 1.340(4) . ?
N7 C57 1.334(4) . ?
N2 C7 1.338(5) . ?
N2 C8 1.329(5) . ?
C80 C85 1.386(5) . ?
C80 C81 1.407(4) . ?
C80 C77 1.524(4) . ?
C94 C95 1.397(5) . ?
C94 C93 1.401(5) . ?
C117 C118 1.399(4) . ?
C117 C116 1.389(5) . ?
C117 C121 1.530(5) . ?
C30 C29 1.412(4) . ?
C30 C31 1.401(5) . ?
C108 C107 1.399(5) . ?
C108 C103 1.402(5) . ?
C45 C44 1.409(5) . ?
C45 C46 1.389(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C32 C31 1.379(5) . ?
C19 C18 1.375(5) . ?
C19 C20 1.385(5) . ?
C29 C01I 1.384(4) . ?
C29 C28 1.523(5) . ?
C86 C91 1.401(5) . ?
C86 C87 1.402(5) . ?
C144 C145 1.488(5) . ?
C85 H85 0.9500 . ?
C85 C84 1.383(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C17 C18 1.385(5) . ?
C36 C01F 1.399(5) . ?
C36 C37 1.397(5) . ?
C58 C57 1.479(5) . ?
C58 C59 1.388(5) . ?
C58 C63 1.388(5) . ?
C33 C01I 1.384(5) . ?
C81 C82 1.394(5) . ?
C91 C92 1.530(5) . ?
C91 C90 1.390(5) . ?
C31 H31 0.9500 . ?
C109 C110 1.402(5) . ?
C109 C114 1.401(5) . ?
C64 C65 1.486(5) . ?
C137 C138 1.484(5) . ?
C134 H134 0.9500 . ?
C134 C129 1.381(5) . ?
C134 C133 1.386(5) . ?
C84 C83 1.381(5) . ?
C83 H83 0.9500 . ?
C83 C82 1.380(5) . ?
C15 C16 1.489(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.380(5) . ?
C71 C76 1.400(5) . ?
C71 C72 1.402(5) . ?
C110 C102 1.522(5) . ?
C110 C111 1.395(5) . ?
C01F C40 1.395(5) . ?
C01F C41 1.524(5) . ?
C131 H131 0.9500 . ?
C131 C132 1.392(5) . ?
C131 C130 1.382(5) . ?
C135 C132 1.485(5) . ?
C01I H01I 0.9500 . ?
C118 C119 1.397(5) . ?
C16 C21 1.391(5) . ?
C76 C77 1.528(5) . ?
C76 C75 1.394(5) . ?
C120 H120 0.9500 . ?
C120 C119 1.380(5) . ?
C120 C115 1.383(5) . ?
C77 C79 1.542(5) . ?
C77 C78 1.543(5) . ?
C116 H116 0.9500 . ?
C116 C115 1.381(5) . ?
C18 H18 0.9500 . ?
C44 C41 1.524(5) . ?
C44 C49 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(5) . ?
C23 C24 1.378(5) . ?
C93 C92 1.521(5) . ?
C93 C03S 1.397(5) . ?
C01U C128 1.397(5) . ?
C01U C124 1.415(5) . ?
C56 C55 1.479(5) . ?
C22 C27 1.400(5) . ?
C132 C133 1.388(5) . ?
C27 C26 1.394(5) . ?
C27 C28 1.528(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(5) . ?
C55 C54 1.393(5) . ?
C55 C50 1.385(5) . ?
C7 C1 1.485(5) . ?
C68 C67 1.379(5) . ?
C68 C69 1.386(5) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(5) . ?
C107 H107 0.9500 . ?
C107 C106 1.386(5) . ?
C103 C104 1.400(5) . ?
C103 C102 1.522(5) . ?
C128 H128 0.9500 . ?
C128 C127 1.376(5) . ?
C82 H82 0.9500 . ?
C8 C9 1.482(5) . ?
C65 C66 1.394(5) . ?
C65 C70 1.388(5) . ?
C92 C98 1.546(5) . ?
C92 C99 1.543(5) . ?
C114 H114 0.9500 . ?
C114 C113 1.382(5) . ?
C119 H119 0.9500 . ?
C124 C121 1.521(5) . ?
C124 C125 1.392(5) . ?
C129 C130 1.383(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(5) . ?
C67 H67 0.9500 . ?
C67 C66 1.385(5) . ?
C138 C143 1.392(5) . ?
C138 C139 1.375(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(5) . ?
C133 H133 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.382(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.378(5) . ?
C102 C100 1.538(5) . ?
C102 C101 1.543(5) . ?
C66 H66 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.367(5) . ?
C70 H70 0.9500 . ?
C70 C69 1.384(5) . ?
C69 H69 0.9500 . ?
C121 C123 1.540(5) . ?
C121 C122 1.528(5) . ?
C145 C150 1.381(5) . ?
C145 C146 1.382(5) . ?
C130 H130 0.9500 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.378(5) . ?
C21 H21 0.9500 . ?
C111 H111 0.9500 . ?
C111 C112 1.375(5) . ?
C41 C43 1.546(5) . ?
C41 C42 1.521(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(5) . ?
C106 H106 0.9500 . ?
C106 C105 1.384(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.393(5) . ?
C90 H90 0.9500 . ?
C90 C89 1.379(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.375(5) . ?
C113 H113 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.382(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.370(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C105 H105 0.9500 . ?
C28 C35 1.539(6) . ?
C28 C34 1.535(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.376(6) . ?
C49 H49 0.9500 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C60 1.383(5) . ?
C9 C14 1.379(6) . ?
C9 C10 1.394(5) . ?
C125 H125 0.9500 . ?
C125 C126 1.377(5) . ?
C89 H89 0.9500 . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C50 C51 1.378(6) . ?
C74 H74 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C25 H25 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C97 1.370(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.382(6) . ?
C127 H127 0.9500 . ?
C127 C126 1.373(6) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C97 H97 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C126 H126 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C150 H150 0.9500 . ?
C150 C149 1.392(6) . ?
C146 H146 0.9500 . ?
C146 C147 1.380(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.376(6) . ?
C52 C51 1.371(6) . ?
C53 H53 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.387(7) . ?
C143 H143 0.9500 . ?
C143 C142 1.372(6) . ?
C61 H61 0.9500 . ?
C61 C60 1.373(6) . ?
C61 C62 1.363(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.374(6) . ?
C60 H60 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.363(7) . ?
C51 H51 0.9500 . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C141 H141 0.9500 . ?
C141 C142 1.375(6) . ?
C141 C140 1.369(6) . ?
C149 H149 0.9500 . ?
C149 C148 1.365(7) . ?
C62 H62 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.382(6) . ?
C3 H3 0.9500 . ?
C148 H148 0.9500 . ?
C148 C147 1.363(7) . ?
C142 H142 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.389(7) . ?
C147 H147 0.9500 . ?
C140 H140 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.356(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C13 H13 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C153 H15C 0.9900 . ?
C153 H15D 0.9900 . ?
C151 H15E 0.9900 . ?
C151 H15F 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
C94 N10 C84 118.2(3) . . ?
C86 N10 C94 120.9(3) . . ?
C86 N10 C84 119.5(3) . . ?
C137 N15 C144 115.3(3) . . ?
C135 N13 C144 115.1(3) . . ?
C118 N12 C01U 120.6(3) . . ?
C118 N12 C129 120.5(3) . . ?
C01U N12 C129 116.3(3) . . ?
C30 N4 C19 120.5(3) . . ?
C30 N4 C22 120.8(3) . . ?
C22 N4 C19 118.1(3) . . ?
C135 N14 C137 114.9(3) . . ?
C45 N5 C33 119.6(3) . . ?
C36 N5 C45 119.0(3) . . ?
C36 N5 C33 119.7(3) . . ?
C57 N6 C56 115.1(3) . . ?
C108 N11 C109 121.3(3) . . ?
C108 N11 C115 119.7(3) . . ?
C109 N11 C115 118.6(3) . . ?
C15 N3 C7 114.8(3) . . ?
C15 N1 C8 114.3(3) . . ?
C64 N8 C56 115.4(3) . . ?
C81 N9 C71 121.2(3) . . ?
C81 N9 C68 119.0(3) . . ?
C71 N9 C68 117.9(3) . . ?
C57 N7 C64 114.9(3) . . ?
C8 N2 C7 115.4(3) . . ?
C85 C80 C81 117.9(3) . . ?
C85 C80 C77 120.7(3) . . ?
C81 C80 C77 121.2(3) . . ?
C95 C94 N10 119.4(3) . . ?
C95 C94 C93 120.4(3) . . ?
C93 C94 N10 120.3(3) . . ?
C118 C117 C121 120.6(3) . . ?
C116 C117 C118 118.3(3) . . ?
C116 C117 C121 120.5(3) . . ?
N4 C30 C29 119.8(3) . . ?
N4 C30 C31 120.9(3) . . ?
C31 C30 C29 119.2(3) . . ?
N11 C108 C107 119.8(3) . . ?
N11 C108 C103 120.5(3) . . ?
C107 C108 C103 119.7(3) . . ?
C44 C45 N5 118.7(3) . . ?
C46 C45 N5 121.5(3) . . ?
C46 C45 C44 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C18 C19 N4 119.2(3) . . ?
C18 C19 C20 119.9(3) . . ?
C20 C19 N4 120.9(3) . . ?
C30 C29 C28 120.7(3) . . ?
C01I C29 C30 117.5(3) . . ?
C01I C29 C28 121.5(3) . . ?
C91 C86 N10 121.0(3) . . ?
C91 C86 C87 119.9(3) . . ?
C87 C86 N10 119.1(3) . . ?
N15 C144 C145 118.0(3) . . ?
N13 C144 N15 124.7(3) . . ?
N13 C144 C145 117.2(3) . . ?
C80 C85 H85 118.9 . . ?
C84 C85 C80 122.2(3) . . ?
C84 C85 H85 118.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C01F C36 N5 118.5(3) . . ?
C37 C36 N5 121.4(3) . . ?
C37 C36 C01F 120.1(3) . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 C63 118.8(3) . . ?
C63 C58 C57 120.5(3) . . ?
C32 C33 N5 119.3(3) . . ?
C32 C33 C01I 119.2(3) . . ?
C01I C33 N5 121.6(3) . . ?
N9 C81 C80 119.9(3) . . ?
C82 C81 N9 120.7(3) . . ?
C82 C81 C80 119.4(3) . . ?
C86 C91 C92 121.9(3) . . ?
C90 C91 C86 117.1(3) . . ?
C90 C91 C92 120.8(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(3) . . ?
C32 C31 H31 119.3 . . ?
C110 C109 N11 120.5(3) . . ?
C114 C109 N11 119.7(3) . . ?
C114 C109 C110 119.8(3) . . ?
N8 C64 N7 125.0(3) . . ?
N8 C64 C65 117.8(3) . . ?
N7 C64 C65 117.2(3) . . ?
N15 C137 N14 124.8(3) . . ?
N15 C137 C138 117.9(3) . . ?
N14 C137 C138 117.3(3) . . ?
C129 C134 H134 120.2 . . ?
C129 C134 C133 119.6(3) . . ?
C133 C134 H134 120.2 . . ?
C85 C84 N10 119.6(3) . . ?
C83 C84 N10 120.8(3) . . ?
C83 C84 C85 119.6(3) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 C84 119.5(3) . . ?
C82 C83 H83 120.3 . . ?
N3 C15 C16 116.1(3) . . ?
N1 C15 N3 125.6(3) . . ?
N1 C15 C16 118.3(3) . . ?
C94 C95 H95 119.7 . . ?
C96 C95 C94 120.7(3) . . ?
C96 C95 H95 119.7 . . ?
C76 C71 N9 120.4(3) . . ?
C76 C71 C72 119.6(3) . . ?
C72 C71 N9 120.0(3) . . ?
C109 C110 C102 122.4(3) . . ?
C111 C110 C109 117.3(3) . . ?
C111 C110 C102 120.2(3) . . ?
C36 C01F C41 119.4(3) . . ?
C40 C01F C36 117.9(3) . . ?
C40 C01F C41 122.5(3) . . ?
C132 C131 H131 120.1 . . ?
C130 C131 H131 120.1 . . ?
C130 C131 C132 119.8(3) . . ?
N13 C135 C132 117.1(3) . . ?
N14 C135 N13 125.1(3) . . ?
N14 C135 C132 117.7(3) . . ?
C29 C01I C33 122.9(3) . . ?
C29 C01I H01I 118.5 . . ?
C33 C01I H01I 118.5 . . ?
C117 C118 N12 120.0(3) . . ?
C119 C118 N12 120.6(3) . . ?
C119 C118 C117 119.4(3) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C21 119.1(3) . . ?
C21 C16 C15 121.3(3) . . ?
C71 C76 C77 121.2(3) . . ?
C75 C76 C71 117.9(3) . . ?
C75 C76 C77 120.8(3) . . ?
C119 C120 H120 119.8 . . ?
C119 C120 C115 120.4(3) . . ?
C115 C120 H120 119.8 . . ?
C80 C77 C76 110.8(3) . . ?
C80 C77 C79 106.9(3) . . ?
C80 C77 C78 110.1(3) . . ?
C76 C77 C79 108.5(3) . . ?
C76 C77 C78 110.7(3) . . ?
C79 C77 C78 109.7(3) . . ?
N6 C57 C58 117.6(3) . . ?
N7 C57 N6 125.1(3) . . ?
N7 C57 C58 117.3(3) . . ?
C117 C116 H116 118.8 . . ?
C115 C116 C117 122.4(3) . . ?
C115 C116 H116 118.8 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C45 C44 C41 118.5(3) . . ?
C49 C44 C45 117.8(3) . . ?
C49 C44 C41 123.4(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C94 C93 C92 122.8(3) . . ?
C03S C93 C94 116.8(3) . . ?
C03S C93 C92 120.3(3) . . ?
N12 C01U C124 119.2(3) . . ?
C128 C01U N12 120.8(3) . . ?
C128 C01U C124 119.9(3) . . ?
N6 C56 C55 118.0(3) . . ?
N8 C56 N6 124.5(3) . . ?
N8 C56 C55 117.5(3) . . ?
C23 C22 N4 120.0(3) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 N4 120.0(3) . . ?
C131 C132 C135 119.5(3) . . ?
C133 C132 C131 119.4(3) . . ?
C133 C132 C135 121.0(3) . . ?
C22 C27 C28 120.7(3) . . ?
C26 C27 C22 117.5(3) . . ?
C26 C27 C28 121.4(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.7(3) . . ?
C88 C87 H87 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C50 C55 C56 120.5(3) . . ?
C50 C55 C54 118.7(3) . . ?
N3 C7 C1 117.4(3) . . ?
N2 C7 N3 124.5(4) . . ?
N2 C7 C1 118.0(3) . . ?
C67 C68 N9 119.2(3) . . ?
C67 C68 C69 120.7(3) . . ?
C69 C68 N9 120.1(3) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.9 . . ?
C108 C107 H107 119.6 . . ?
C106 C107 C108 120.8(3) . . ?
C106 C107 H107 119.6 . . ?
C108 C103 C102 122.6(3) . . ?
C104 C103 C108 117.8(3) . . ?
C104 C103 C102 119.6(3) . . ?
C01U C128 H128 119.6 . . ?
C127 C128 C01U 120.7(3) . . ?
C127 C128 H128 119.6 . . ?
C81 C82 H82 119.4 . . ?
C83 C82 C81 121.2(3) . . ?
C83 C82 H82 119.4 . . ?
N1 C8 C9 117.6(4) . . ?
N2 C8 N1 125.2(3) . . ?
N2 C8 C9 117.2(3) . . ?
C66 C65 C64 120.1(3) . . ?
C70 C65 C64 120.3(3) . . ?
C70 C65 C66 119.5(3) . . ?
C91 C92 C98 109.8(3) . . ?
C91 C92 C99 108.4(3) . . ?
C93 C92 C91 111.1(3) . . ?
C93 C92 C98 110.0(3) . . ?
C93 C92 C99 109.5(3) . . ?
C99 C92 C98 107.9(3) . . ?
C109 C114 H114 119.6 . . ?
C113 C114 C109 120.9(3) . . ?
C113 C114 H114 119.6 . . ?
C118 C119 H119 119.6 . . ?
C120 C119 C118 120.7(3) . . ?
C120 C119 H119 119.6 . . ?
C120 C115 N11 121.0(3) . . ?
C116 C115 N11 120.3(3) . . ?
C116 C115 C120 118.6(3) . . ?
C01U C124 C121 121.0(3) . . ?
C125 C124 C01U 117.0(3) . . ?
C125 C124 C121 121.9(3) . . ?
C134 C129 N12 119.0(3) . . ?
C134 C129 C130 120.2(3) . . ?
C130 C129 N12 120.6(3) . . ?
C01F C40 H40 118.9 . . ?
C39 C40 C01F 122.2(3) . . ?
C39 C40 H40 118.9 . . ?
C68 C67 H67 120.1 . . ?
C68 C67 C66 119.8(4) . . ?
C66 C67 H67 120.1 . . ?
C143 C138 C137 120.4(3) . . ?
C139 C138 C137 120.6(3) . . ?
C139 C138 C143 119.0(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C134 C133 C132 120.5(3) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C103 C104 H104 118.7 . . ?
C105 C104 C103 122.5(3) . . ?
C105 C104 H104 118.7 . . ?
C110 C102 C103 111.2(3) . . ?
C110 C102 C100 108.2(3) . . ?
C110 C102 C101 109.4(3) . . ?
C103 C102 C100 108.8(3) . . ?
C103 C102 C101 109.9(3) . . ?
C100 C102 C101 109.2(3) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 120.0 . . ?
C76 C75 H75 118.9 . . ?
C74 C75 C76 122.2(3) . . ?
C74 C75 H75 118.9 . . ?
C65 C70 H70 119.8 . . ?
C69 C70 C65 120.3(4) . . ?
C69 C70 H70 119.8 . . ?
C68 C69 H69 120.2 . . ?
C70 C69 C68 119.5(3) . . ?
C70 C69 H69 120.2 . . ?
C117 C121 C123 106.5(3) . . ?
C124 C121 C117 109.7(3) . . ?
C124 C121 C123 108.3(3) . . ?
C124 C121 C122 110.9(3) . . ?
C122 C121 C117 110.9(3) . . ?
C122 C121 C123 110.3(3) . . ?
C150 C145 C144 120.0(4) . . ?
C150 C145 C146 119.7(4) . . ?
C146 C145 C144 120.3(3) . . ?
C131 C130 C129 120.3(3) . . ?
C131 C130 H130 119.8 . . ?
C129 C130 H130 119.8 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(4) . . ?
C48 C47 H47 119.9 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C110 C111 H111 118.5 . . ?
C112 C111 C110 123.0(3) . . ?
C112 C111 H111 118.5 . . ?
C01F C41 C43 108.4(3) . . ?
C44 C41 C01F 108.1(3) . . ?
C44 C41 C43 107.2(3) . . ?
C42 C41 C01F 112.5(3) . . ?
C42 C41 C44 112.0(3) . . ?
C42 C41 C43 108.5(3) . . ?
C111 C112 H112 120.4 . . ?
C111 C112 C113 119.2(4) . . ?
C113 C112 H112 120.4 . . ?
C27 C26 H26 118.7 . . ?
C25 C26 C27 122.6(3) . . ?
C25 C26 H26 118.7 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0(4) . . ?
C105 C106 H106 120.0 . . ?
C2 C1 C7 120.1(3) . . ?
C2 C1 C6 119.1(4) . . ?
C6 C1 C7 120.8(4) . . ?
C91 C90 H90 118.5 . . ?
C89 C90 C91 122.9(3) . . ?
C89 C90 H90 118.5 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73 119.8 . . ?
C114 C113 H113 120.1 . . ?
C112 C113 C114 119.9(3) . . ?
C112 C113 H113 120.1 . . ?
C47 C48 H48 120.4 . . ?
C47 C48 C49 119.3(3) . . ?
C49 C48 H48 120.4 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(4) . . ?
C89 C88 H88 120.0 . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C104 C105 C106 119.1(3) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
C29 C28 C27 110.2(3) . . ?
C29 C28 C35 107.0(3) . . ?
C29 C28 C34 111.3(3) . . ?
C27 C28 C35 107.2(3) . . ?
C27 C28 C34 110.6(3) . . ?
C34 C28 C35 110.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(4) . . ?
C39 C38 H38 119.9 . . ?
C95 C96 H96 120.2 . . ?
C97 C96 C95 119.6(4) . . ?
C97 C96 H96 120.2 . . ?
C44 C49 H49 118.9 . . ?
C48 C49 C44 122.1(3) . . ?
C48 C49 H49 118.9 . . ?
C102 C100 H10A 109.5 . . ?
C102 C100 H10B 109.5 . . ?
C102 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C14 C9 C8 120.7(3) . . ?
C14 C9 C10 118.6(4) . . ?
C10 C9 C8 120.6(4) . . ?
C124 C125 H125 118.6 . . ?
C126 C125 C124 122.7(4) . . ?
C126 C125 H125 118.6 . . ?
C90 C89 H89 120.4 . . ?
C88 C89 C90 119.3(4) . . ?
C88 C89 H89 120.4 . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C55 C50 H50 119.9 . . ?
C51 C50 C55 120.3(4) . . ?
C51 C50 H50 119.9 . . ?
C75 C74 C73 119.6(4) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C26 C25 H25 120.6 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.6 . . ?
C93 C03S H03S 118.6 . . ?
C97 C03S C93 122.8(4) . . ?
C97 C03S H03S 118.6 . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C128 C127 H127 119.9 . . ?
C126 C127 C128 120.2(4) . . ?
C126 C127 H127 119.9 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C96 C97 H97 120.1 . . ?
C03S C97 C96 119.7(4) . . ?
C03S C97 H97 120.1 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(4) . . ?
C3 C2 H2 119.6 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C125 C126 H126 120.2 . . ?
C127 C126 C125 119.5(4) . . ?
C127 C126 H126 120.2 . . ?
C92 C99 H99A 109.5 . . ?
C92 C99 H99B 109.5 . . ?
C92 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C145 C150 H150 120.5 . . ?
C145 C150 C149 119.1(4) . . ?
C149 C150 H150 120.5 . . ?
C145 C146 H146 120.1 . . ?
C147 C146 C145 119.9(4) . . ?
C147 C146 H146 120.1 . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C138 C143 H143 120.3 . . ?
C142 C143 C138 119.4(4) . . ?
C142 C143 H143 120.3 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 H61 119.8 . . ?
C62 C61 C60 120.4(4) . . ?
C138 C139 H139 119.6 . . ?
C140 C139 C138 120.9(4) . . ?
C140 C139 H139 119.6 . . ?
C59 C60 H60 120.1 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
Cl1 C152 H15A 108.9 . . ?
Cl1 C152 H15B 108.9 . . ?
Cl2 C152 Cl1 113.4(3) . . ?
Cl2 C152 H15A 108.9 . . ?
Cl2 C152 H15B 108.9 . . ?
H15A C152 H15B 107.7 . . ?
C142 C141 H141 120.4 . . ?
C140 C141 H141 120.4 . . ?
C140 C141 C142 119.2(4) . . ?
C150 C149 H149 119.5 . . ?
C148 C149 C150 121.0(5) . . ?
C148 C149 H149 119.5 . . ?
C63 C62 H62 119.8 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C149 C148 H148 120.3 . . ?
C147 C148 C149 119.5(4) . . ?
C147 C148 H148 120.3 . . ?
C143 C142 C141 121.3(4) . . ?
C143 C142 H142 119.4 . . ?
C141 C142 H142 119.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(5) . . ?
C11 C10 H10 120.0 . . ?
C146 C147 H147 119.6 . . ?
C148 C147 C146 120.9(5) . . ?
C148 C147 H147 119.6 . . ?
C139 C140 H140 119.9 . . ?
C141 C140 C139 120.2(4) . . ?
C141 C140 H140 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C14 C13 H13 120.1 . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl4 C153 H15C 109.3 . . ?
Cl4 C153 H15D 109.3 . . ?
Cl3 C153 Cl4 111.8(3) . . ?
Cl3 C153 H15C 109.3 . . ?
Cl3 C153 H15D 109.3 . . ?
H15C C153 H15D 107.9 . . ?
Cl6 C151 Cl5 117.2(6) . . ?
Cl6 C151 H15E 108.0 . . ?
Cl6 C151 H15F 108.0 . . ?
Cl5 C151 H15E 108.0 . . ?
Cl5 C151 H15F 108.0 . . ?
H15E C151 H15F 107.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
