# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_TDI_N2_I
_database_code_depnum_ccdc_archive 'CCDC 2204224'
loop_
_audit_author_name
_audit_author_address
'Anila M Menon Deepak Chopra'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-09-26 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_TDI_N2_I            
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Due to weakly diffracting nature of crystal, the data
quality was poor. Hence, high Rint was observed.
;
_vrf_PLAT020_TDI_N2_I            
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.266 Report
RESPONSE: Due to weakly diffracting nature of crystal, the data
quality was poor. Hence, high Rint was observed.
;
# end Validation Reply Form

_audit_creation_date             2022-09-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H44 N4 O8, 2(C H Cl3)'
_chemical_formula_sum            'C60 H46 Cl6 N4 O8'
_chemical_formula_weight         1163.71
_chemical_absolute_configuration unk
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.4750(15)
_cell_length_b                   22.912(2)
_cell_length_c                   31.837(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10558.5(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.388
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.2528
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1725 before and 0.1133 after correction.
The Ratio of minimum to maximum transmission is 0.3389.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2655
_diffrn_reflns_av_unetI/netI     0.1954
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            182524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.964
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                15007
_reflns_number_total             26200
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Flack x determined using 4442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         26200
_refine_ls_number_restraints     1071
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.1111
_refine_ls_restrained_S_all      1.052
_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)+(0.0855P)²+38.8843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2443
_refine_ls_wR_factor_ref         0.2831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl7-C119 \\sim Cl7A-C119
 with sigma of 0.02
 Cl9-C119 \\sim Cl9A-C119
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
4. Others
 Sof(Cl7A)=Sof(Cl9A)=1-FVAR(1)
 Sof(Cl7)=Sof(Cl9)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C62(H62), C120(H120), C107(H107), C9(H9), C67(H67), C49(H49),
 C56(H56), C118(H118), C114(H114), C117(H117), C119(H119)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C24(H24), C38(H38), C34(H34), C18(H18), C92(H92),
 C87(H87), C54(H54), C76(H76), C39(H39), C86(H86), C33(H33), C91(H91), C53(H53),
  C82(H82), C12(H12), C97(H97), C96(H96), C110(H110), C111(H111), C112(H112),
 C60(H60), C59(H59), C70(H70), C1(H1), C102(H102), C2(H2), C52(H52), C44(H44),
 C43(H43), C101(H101)
5.c Fitted hexagon refined as free rotating group:
 C74(C73,C79,C80,C81,C82), C113(C105,C106,C110,C111,C112), C61(C60,C59,C70,C66,
 C65)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C), C68(H68A,H68B,H68C),
 C64(H64A,H64B,H64C), C10(H10A,H10B,H10C), C63(H63A,H63B,H63C), C69(H69A,H69B,
 H69C), C57(H57A,H57B,H57C), C51(H51A,H51B,H51C), C116(H11D,H11E,H11F),
 C108(H10D,H10E,H10F), C115(H11G,H11H,H11I), C109(H10G,H10H,H10I), C50(H50A,
 H50B,H50C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     DIRECT
_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
Cl12 Cl 0.4124(2) 0.53856(13) 0.16124(9) 0.0378(7) Uani 1 1 d . U . . .
Cl10 Cl 0.3968(2) 0.52966(14) 0.25198(9) 0.0371(7) Uani 1 1 d . U . . .
Cl11 Cl 0.4128(2) 0.42516(13) 0.20162(11) 0.0411(7) Uani 1 1 d . U . . .
Cl4 Cl 0.1755(3) 0.34532(16) 0.52704(11) 0.0475(8) Uani 1 1 d . U . . .
Cl6 Cl 0.0826(3) 0.42164(17) 0.58555(11) 0.0526(8) Uani 1 1 d . U . . .
Cl5 Cl 0.1723(3) 0.46902(18) 0.51180(12) 0.0584(9) Uani 1 1 d . U . . .
Cl2 Cl 0.5459(4) 0.1490(3) 0.39293(17) 0.1019(15) Uani 1 1 d . U . . .
Cl3 Cl 0.5648(4) 0.0657(3) 0.46204(16) 0.0991(15) Uani 1 1 d . U . . .
Cl1 Cl 0.5543(4) 0.0263(3) 0.37680(18) 0.1072(15) Uani 1 1 d . U . . .
O1 O 0.6566(5) 0.6629(3) 0.2417(2) 0.0185(11) Uani 1 1 d . U . . .
O2 O 0.6741(5) 0.6310(3) 0.1009(2) 0.0181(11) Uani 1 1 d . U . . .
O10 O 0.3426(5) 0.5536(3) 0.3390(2) 0.0202(12) Uani 1 1 d . U . . .
O15 O 0.3904(5) -0.0796(3) 0.5690(2) 0.0253(12) Uani 1 1 d . U . . .
N1 N 0.6670(6) 0.6478(3) 0.1715(2) 0.0181(7) Uani 1 1 d . U . . .
O16 O 0.2970(5) -0.1145(3) 0.4353(2) 0.0213(12) Uani 1 1 d . U . . .
O9 O 0.4414(5) 0.5886(3) 0.4719(2) 0.0190(12) Uani 1 1 d . U . . .
N6 N 0.3792(6) 0.3359(4) 0.3201(3) 0.0208(9) Uani 1 1 d . U . . .
O6 O 0.7739(5) 0.3841(3) 0.0822(2) 0.0231(12) Uani 1 1 d . U . . .
N3 N 0.7074(6) 0.4144(3) 0.0810(3) 0.0190(8) Uani 1 1 d . U . . .
O14 O 0.3276(6) 0.3445(3) 0.2909(2) 0.0262(13) Uani 1 1 d . U . . .
O4 O 0.5566(5) 0.4276(3) 0.3103(2) 0.0234(12) Uani 1 1 d . U . . .
O5 O 0.6566(5) 0.4219(3) 0.0505(2) 0.0245(12) Uani 1 1 d . U . . .
O3 O 0.6402(5) 0.4952(3) 0.3387(2) 0.0243(12) Uani 1 1 d . U . . .
O13 O 0.4434(5) 0.3018(3) 0.3204(2) 0.0260(13) Uani 1 1 d . U . . .
N5 N 0.3818(6) 0.5712(4) 0.4071(2) 0.0187(7) Uani 1 1 d . U . . .
O7 O 0.6662(6) -0.0431(3) 0.1875(2) 0.0280(13) Uani 1 1 d . U . . .
N2 N 0.6150(6) 0.4668(3) 0.3085(2) 0.0195(8) Uani 1 1 d . U . . .
C15 C 0.6719(7) 0.5258(4) 0.1861(3) 0.0161(7) Uani 1 1 d . U . . .
O11 O 0.4902(5) 0.4278(3) 0.5698(2) 0.0254(12) Uani 1 1 d . U . . .
C28 C 0.6364(7) 0.3222(4) 0.1356(3) 0.0160(8) Uani 1 1 d . U . . .
H28 H 0.618088 0.335761 0.108645 0.019 Uiso 1 1 calc R U . . .
N8 N 0.3441(7) -0.0977(4) 0.5022(3) 0.0238(7) Uani 1 1 d . U . . .
C29 C 0.6374(7) 0.2629(4) 0.1431(3) 0.0161(8) Uani 1 1 d . U . . .
H29 H 0.621331 0.236965 0.120932 0.019 Uiso 1 1 calc R U . . .
C16 C 0.6665(7) 0.5644(4) 0.2201(3) 0.0165(7) Uani 1 1 d . U . . .
O12 O 0.5438(5) 0.3518(3) 0.5376(2) 0.0261(13) Uani 1 1 d . U . . .
N4 N 0.7035(7) -0.0252(4) 0.2552(3) 0.0230(7) Uani 1 1 d . U . . .
C30 C 0.6613(7) 0.2397(4) 0.1824(3) 0.0164(7) Uani 1 1 d . U . . .
C20 C 0.6737(7) 0.4247(4) 0.1581(3) 0.0160(7) Uani 1 1 d . U . . .
C35 C 0.6682(7) 0.1775(4) 0.1900(3) 0.0174(7) Uani 1 1 d . U . . .
C25 C 0.6613(7) 0.3626(4) 0.1659(3) 0.0158(7) Uani 1 1 d . U . . .
C24 C 0.6526(7) 0.5440(4) 0.2597(3) 0.0164(8) Uani 1 1 d . U . . .
H24 H 0.645742 0.570311 0.282548 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6738(7) 0.3408(4) 0.2082(3) 0.0158(7) Uani 1 1 d . U . . .
C7 C 0.6543(7) 0.7098(4) 0.1644(3) 0.0207(7) Uani 1 1 d . U . . .
C17 C 0.6641(7) 0.6281(4) 0.2127(3) 0.0173(7) Uani 1 1 d . U . . .
C21 C 0.6717(7) 0.4648(4) 0.1929(3) 0.0160(7) Uani 1 1 d . U . . .
N7 N 0.4946(6) 0.3943(4) 0.5390(2) 0.0211(9) Uani 1 1 d . U . . .
C13 C 0.6741(7) 0.6109(4) 0.1364(3) 0.0169(7) Uani 1 1 d . U . . .
C27 C 0.6841(7) 0.3807(4) 0.2425(3) 0.0158(7) Uani 1 1 d . U . . .
C14 C 0.6759(7) 0.5485(4) 0.1445(3) 0.0161(7) Uani 1 1 d . U . . .
C22 C 0.6662(7) 0.4427(4) 0.2351(3) 0.0160(7) Uani 1 1 d . U . . .
C31 C 0.6789(7) 0.2802(4) 0.2159(3) 0.0159(7) Uani 1 1 d . U . . .
O8 O 0.7437(6) -0.0066(3) 0.3231(2) 0.0269(13) Uani 1 1 d . U . . .
C38 C 0.6555(7) 0.1358(4) 0.1585(3) 0.0187(8) Uani 1 1 d . U . . .
H38 H 0.644074 0.148432 0.130543 0.022 Uiso 1 1 calc R U . . .
C34 C 0.7138(7) 0.3599(4) 0.2812(3) 0.0156(8) Uani 1 1 d . U . . .
H34 H 0.728047 0.386658 0.303046 0.019 Uiso 1 1 calc R U . . .
C32 C 0.7030(7) 0.2600(4) 0.2573(3) 0.0162(7) Uani 1 1 d . U . . .
C84 C 0.3659(7) 0.2674(4) 0.4502(3) 0.0167(7) Uani 1 1 d . U . . .
C18 C 0.6853(7) 0.5088(4) 0.1113(3) 0.0163(8) Uani 1 1 d . U . . .
H18 H 0.691749 0.522802 0.083407 0.020 Uiso 1 1 calc R U . . .
C23 C 0.6485(7) 0.4840(4) 0.2663(3) 0.0171(7) Uani 1 1 d . U . . .
C85 C 0.3510(7) 0.2870(4) 0.4084(3) 0.0165(7) Uani 1 1 d . U . . .
C95 C 0.3171(7) 0.1048(4) 0.4369(3) 0.0183(7) Uani 1 1 d . U . . .
C88 C 0.3611(7) 0.1871(4) 0.5026(3) 0.0177(7) Uani 1 1 d . U . . .
C92 C 0.3147(7) 0.2477(4) 0.3794(3) 0.0166(8) Uani 1 1 d . U . . .
H92 H 0.298329 0.261465 0.352291 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7305(8) 0.7438(4) 0.1537(3) 0.0227(8) Uani 1 1 d . U . . .
C19 C 0.6852(7) 0.4496(4) 0.1189(3) 0.0170(7) Uani 1 1 d . U . . .
C89 C 0.3519(7) 0.2074(4) 0.4598(3) 0.0172(7) Uani 1 1 d . U . . .
C4 C 0.4820(8) 0.6948(5) 0.1809(3) 0.0239(10) Uani 1 1 d . U . . .
H4 H 0.502956 0.653206 0.181401 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7083(8) 0.1974(4) 0.2644(3) 0.0174(7) Uani 1 1 d . U . . .
C87 C 0.3724(7) 0.2290(4) 0.5341(3) 0.0179(8) Uani 1 1 d . U . . .
H87 H 0.373031 0.216968 0.562705 0.021 Uiso 1 1 calc R U . . .
C71 C 0.4135(7) 0.5526(4) 0.4458(3) 0.0177(7) Uani 1 1 d . U . . .
C83 C 0.3886(7) 0.3077(4) 0.4833(3) 0.0171(7) Uani 1 1 d . U . . .
C36 C 0.6902(7) 0.1576(4) 0.2314(3) 0.0179(7) Uani 1 1 d . U . . .
C54 C 0.6252(9) -0.1754(4) 0.2800(3) 0.0266(9) Uani 1 1 d . U . . .
H54 H 0.569512 -0.196029 0.285280 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6957(8) 0.0970(4) 0.2397(3) 0.0193(7) Uani 1 1 d . U . . .
C76 C 0.4411(7) 0.4701(4) 0.4937(3) 0.0179(8) Uani 1 1 d . U . . .
H76 H 0.462586 0.496751 0.514365 0.022 Uiso 1 1 calc R U . . .
C39 C 0.6591(7) 0.0777(4) 0.1668(3) 0.0196(8) Uani 1 1 d . U . . .
H39 H 0.646912 0.050794 0.144742 0.024 Uiso 1 1 calc R U . . .
C86 C 0.3825(7) 0.2872(4) 0.5246(3) 0.0177(8) Uani 1 1 d . U . . .
H86 H 0.385441 0.314591 0.546989 0.021 Uiso 1 1 calc R U . . .
C6 C 0.4444(8) 0.7090(5) 0.2241(3) 0.0269(15) Uani 1 1 d . U . . .
H6A H 0.414765 0.747438 0.223537 0.040 Uiso 1 1 calc R U . . .
H6B H 0.495233 0.709366 0.244455 0.040 Uiso 1 1 calc R U . . .
H6C H 0.399025 0.679382 0.232299 0.040 Uiso 1 1 calc R U . . .
C75 C 0.3639(7) 0.5338(4) 0.3735(3) 0.0185(7) Uani 1 1 d . U . . .
C47 C 0.7054(8) -0.0873(4) 0.2643(3) 0.0252(8) Uani 1 1 d . U . . .
C33 C 0.7229(7) 0.3006(4) 0.2881(3) 0.0158(8) Uani 1 1 d . U . . .
H33 H 0.743401 0.287333 0.314825 0.019 Uiso 1 1 calc R U . . .
C55 C 0.6230(8) -0.1153(5) 0.2753(3) 0.0268(8) Uani 1 1 d . U . . .
C78 C 0.4055(7) 0.3683(4) 0.4735(3) 0.0174(7) Uani 1 1 d . U . . .
C103 C 0.3643(8) -0.0598(4) 0.5352(3) 0.0225(8) Uani 1 1 d . U . . .
C72 C 0.4093(7) 0.4902(4) 0.4548(3) 0.0174(7) Uani 1 1 d . U . . .
C77 C 0.4407(7) 0.4102(4) 0.5017(3) 0.0188(7) Uani 1 1 d . U . . .
C91 C 0.3018(7) 0.1901(4) 0.3887(3) 0.0169(8) Uani 1 1 d . U . . .
H91 H 0.277220 0.164872 0.367807 0.020 Uiso 1 1 calc R U . . .
C90 C 0.3239(7) 0.1674(4) 0.4283(3) 0.0173(7) Uani 1 1 d . U . . .
C53 C 0.7075(8) -0.2057(5) 0.2770(3) 0.0266(10) Uani 1 1 d . U . . .
H53 H 0.708255 -0.246828 0.280934 0.032 Uiso 1 1 calc R U . . .
C93 C 0.3570(7) 0.1246(4) 0.5118(3) 0.0186(7) Uani 1 1 d . U . . .
C74 C 0.3718(5) 0.47069(18) 0.38273(17) 0.0183(7) Uani 1 1 d G U . . .
C73 C 0.3821(5) 0.4500(2) 0.42352(14) 0.0174(7) Uani 1 1 d G U . . .
C79 C 0.3817(5) 0.3903(2) 0.43126(13) 0.0172(7) Uani 1 1 d G U . . .
C80 C 0.3710(5) 0.35128(18) 0.39821(17) 0.0174(7) Uani 1 1 d G U . . .
C81 C 0.3607(5) 0.3719(2) 0.35742(15) 0.0188(7) Uani 1 1 d G U . . .
C82 C 0.3611(5) 0.4316(2) 0.34968(13) 0.0185(8) Uani 1 1 d G U . . .
H82 H 0.354103 0.445736 0.321806 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8785(8) 0.7190(5) 0.1895(3) 0.0268(15) Uani 1 1 d . U . . .
H11A H 0.937334 0.698451 0.185593 0.040 Uiso 1 1 calc R U . . .
H11B H 0.842347 0.699366 0.211308 0.040 Uiso 1 1 calc R U . . .
H11C H 0.890602 0.759392 0.197918 0.040 Uiso 1 1 calc R U . . .
C99 C 0.3367(7) 0.0241(4) 0.4867(3) 0.0197(7) Uani 1 1 d . U . . .
C12 C 0.7164(8) 0.8033(4) 0.1501(3) 0.0232(9) Uani 1 1 d . U . . .
H12 H 0.767069 0.828035 0.143484 0.028 Uiso 1 1 calc R U . . .
C97 C 0.3775(8) 0.0434(4) 0.5590(3) 0.0209(8) Uani 1 1 d . U . . .
H97 H 0.392513 0.029888 0.586394 0.025 Uiso 1 1 calc R U . . .
C40 C 0.6798(8) 0.0567(4) 0.2062(3) 0.0204(7) Uani 1 1 d . U . . .
C98 C 0.3572(8) 0.0026(4) 0.5276(3) 0.0210(7) Uani 1 1 d . U . . .
C96 C 0.3765(8) 0.1014(4) 0.5515(3) 0.0202(8) Uani 1 1 d . U . . .
H96 H 0.389377 0.127407 0.573933 0.024 Uiso 1 1 calc R U . . .
C62 C 0.5450(8) 0.6398(5) 0.3812(3) 0.0250(10) Uani 1 1 d . U . . .
H62 H 0.536782 0.596492 0.380929 0.030 Uiso 1 1 calc R U . . .
C120 C 0.4403(10) 0.4994(5) 0.2057(4) 0.0382(10) Uani 1 1 d . U . . .
H120 H 0.509058 0.501271 0.208123 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4066(8) 0.6996(5) 0.1476(3) 0.0280(15) Uani 1 1 d . U . . .
H5A H 0.356688 0.672127 0.154105 0.042 Uiso 1 1 calc R U . . .
H5B H 0.432555 0.690247 0.119945 0.042 Uiso 1 1 calc R U . . .
H5C H 0.382049 0.739443 0.147257 0.042 Uiso 1 1 calc R U . . .
C113 C 0.4495(4) -0.1794(3) 0.5008(2) 0.0308(9) Uani 1 1 d G U . . .
C105 C 0.3610(5) -0.1583(2) 0.5083(2) 0.0282(8) Uani 1 1 d G U . . .
C106 C 0.2909(4) -0.1964(3) 0.5200(2) 0.0315(9) Uani 1 1 d G U . . .
C110 C 0.3093(4) -0.2557(3) 0.5242(2) 0.0317(10) Uani 1 1 d G U . . .
H110 H 0.261396 -0.281723 0.532196 0.038 Uiso 1 1 calc R U . . .
C111 C 0.3978(5) -0.2768(2) 0.5167(2) 0.0317(10) Uani 1 1 d G U . . .
H111 H 0.410403 -0.317254 0.519604 0.038 Uiso 1 1 calc R U . . .
C112 C 0.4679(4) -0.2386(3) 0.5050(2) 0.0312(10) Uani 1 1 d G U . . .
H112 H 0.528406 -0.253037 0.499906 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4491(3) 0.6673(2) 0.3895(2) 0.0223(8) Uani 1 1 d G U . . .
C60 C 0.4404(4) 0.7277(2) 0.3870(2) 0.0221(9) Uani 1 1 d G U . . .
H60 H 0.492606 0.750989 0.380268 0.026 Uiso 1 1 calc R U . . .
C59 C 0.3553(4) 0.75384(18) 0.3944(2) 0.0221(9) Uani 1 1 d G U . . .
H59 H 0.349368 0.795063 0.392712 0.027 Uiso 1 1 calc R U . . .
C70 C 0.2790(3) 0.7197(2) 0.4043(2) 0.0219(9) Uani 1 1 d G U . . .
H70 H 0.220813 0.737591 0.409303 0.026 Uiso 1 1 calc R U . . .
C66 C 0.2877(4) 0.6594(2) 0.4067(2) 0.0215(8) Uani 1 1 d G U . . .
C65 C 0.3728(4) 0.63320(18) 0.3993(2) 0.0206(7) Uani 1 1 d G U . . .
C68 C 0.1133(8) 0.6477(5) 0.3992(3) 0.0259(15) Uani 1 1 d . U . . .
H68A H 0.064492 0.618140 0.400374 0.039 Uiso 1 1 calc R U . . .
H68B H 0.122185 0.660303 0.370075 0.039 Uiso 1 1 calc R U . . .
H68C H 0.095476 0.681364 0.416439 0.039 Uiso 1 1 calc R U . . .
C1 C 0.6282(8) 0.8277(4) 0.1559(3) 0.0232(9) Uani 1 1 d . U . . .
H1 H 0.619906 0.868736 0.153928 0.028 Uiso 1 1 calc R U . . .
C104 C 0.3176(8) -0.0788(4) 0.4621(3) 0.0221(8) Uani 1 1 d . U . . .
C102 C 0.2990(7) 0.0651(4) 0.4064(3) 0.0192(8) Uani 1 1 d . U . . .
H102 H 0.287300 0.078298 0.378587 0.023 Uiso 1 1 calc R U . . .
C45 C 0.6841(8) -0.0080(4) 0.2149(3) 0.0224(8) Uani 1 1 d . U . . .
C3 C 0.5654(8) 0.7321(4) 0.1693(3) 0.0222(8) Uani 1 1 d . U . . .
C94 C 0.3360(7) 0.0847(4) 0.4790(3) 0.0187(7) Uani 1 1 d . U . . .
C42 C 0.7174(8) 0.0762(4) 0.2800(3) 0.0202(7) Uani 1 1 d . U . . .
C100 C 0.3151(8) -0.0153(4) 0.4549(3) 0.0205(7) Uani 1 1 d . U . . .
C46 C 0.7224(8) 0.0122(4) 0.2886(3) 0.0220(8) Uani 1 1 d . U . . .
C2 C 0.5539(8) 0.7921(4) 0.1645(3) 0.0227(9) Uani 1 1 d . U . . .
H2 H 0.493985 0.808680 0.167193 0.027 Uiso 1 1 calc R U . . .
C52 C 0.7886(9) -0.1764(5) 0.2684(3) 0.0268(9) Uani 1 1 d . U . . .
H52 H 0.844698 -0.197800 0.267009 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7277(7) 0.1755(4) 0.3044(3) 0.0185(8) Uani 1 1 d . U . . .
H44 H 0.737303 0.201865 0.326988 0.022 Uiso 1 1 calc R U . . .
C107 C 0.1934(9) -0.1753(5) 0.5270(4) 0.0350(11) Uani 1 1 d . U . . .
H107 H 0.192418 -0.132938 0.519534 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8246(8) 0.7185(5) 0.1483(3) 0.0245(10) Uani 1 1 d . U . . .
H9 H 0.817161 0.676964 0.139334 0.029 Uiso 1 1 calc R U . . .
C67 C 0.2014(8) 0.6224(5) 0.4157(3) 0.0228(10) Uani 1 1 d . U . . .
H67 H 0.210470 0.583952 0.401438 0.027 Uiso 1 1 calc R U . . .
C43 C 0.7332(8) 0.1156(4) 0.3119(3) 0.0194(8) Uani 1 1 d . U . . .
H43 H 0.748013 0.101810 0.339184 0.023 Uiso 1 1 calc R U . . .
C64 C 0.5869(8) 0.6570(5) 0.3396(3) 0.0286(16) Uani 1 1 d . U . . .
H64A H 0.553450 0.637518 0.316787 0.043 Uiso 1 1 calc R U . . .
H64B H 0.651949 0.645164 0.338943 0.043 Uiso 1 1 calc R U . . .
H64C H 0.582509 0.699367 0.336049 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8794(9) -0.0857(5) 0.2521(4) 0.0306(10) Uani 1 1 d . U . . .
H49 H 0.863295 -0.045144 0.243216 0.037 Uiso 1 1 calc R U . . .
C48 C 0.7904(9) -0.1169(5) 0.2617(3) 0.0273(8) Uani 1 1 d . U . . .
C10 C 0.8806(8) 0.7499(5) 0.1145(3) 0.0295(16) Uani 1 1 d . U . . .
H10A H 0.894726 0.789664 0.123836 0.044 Uiso 1 1 calc R U . . .
H10B H 0.844765 0.751521 0.088378 0.044 Uiso 1 1 calc R U . . .
H10C H 0.938361 0.728666 0.109480 0.044 Uiso 1 1 calc R U . . .
C63 C 0.6127(9) 0.6548(5) 0.4175(3) 0.0310(16) Uani 1 1 d . U . . .
H63A H 0.621318 0.697157 0.418967 0.047 Uiso 1 1 calc R U . . .
H63B H 0.672352 0.635877 0.412374 0.047 Uiso 1 1 calc R U . . .
H63C H 0.587068 0.640730 0.444171 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5327(8) -0.0832(5) 0.2793(4) 0.0294(10) Uani 1 1 d . U . . .
H56 H 0.546938 -0.040497 0.278699 0.035 Uiso 1 1 calc R U . . .
C118 C 0.1095(11) 0.4098(7) 0.5324(5) 0.0517(11) Uani 1 1 d . U . . .
H118 H 0.050774 0.405395 0.516190 0.062 Uiso 1 1 calc R U . . .
C101 C 0.2972(7) 0.0058(4) 0.4146(3) 0.0202(8) Uani 1 1 d . U . . .
H101 H 0.283606 -0.020825 0.392622 0.024 Uiso 1 1 calc R U . . .
C69 C 0.1917(8) 0.6103(5) 0.4628(3) 0.0256(15) Uani 1 1 d . U . . .
H69A H 0.241767 0.584494 0.471975 0.038 Uiso 1 1 calc R U . . .
H69B H 0.132064 0.591413 0.468210 0.038 Uiso 1 1 calc R U . . .
H69C H 0.194896 0.647132 0.478346 0.038 Uiso 1 1 calc R U . . .
C114 C 0.5298(9) -0.1382(5) 0.4889(4) 0.0334(11) Uani 1 1 d . U . . .
H114 H 0.507037 -0.097629 0.494190 0.040 Uiso 1 1 calc R U . . .
C57 C 0.4673(9) -0.0950(5) 0.2451(4) 0.0342(16) Uani 1 1 d . U . . .
H57A H 0.496271 -0.085529 0.218137 0.051 Uiso 1 1 calc R U . . .
H57B H 0.411908 -0.070980 0.248893 0.051 Uiso 1 1 calc R U . . .
H57C H 0.450084 -0.136360 0.245480 0.051 Uiso 1 1 calc R U . . .
C51 C 0.9329(9) -0.1145(5) 0.2156(4) 0.0354(16) Uani 1 1 d . U . . .
H51A H 0.976753 -0.143038 0.226876 0.053 Uiso 1 1 calc R U . . .
H51B H 0.966650 -0.084406 0.199946 0.053 Uiso 1 1 calc R U . . .
H51C H 0.889342 -0.134143 0.196771 0.053 Uiso 1 1 calc R U . . .
C116 C 0.5524(10) -0.1413(6) 0.4419(4) 0.0386(17) Uani 1 1 d . U . . .
H11D H 0.603095 -0.114385 0.435499 0.058 Uiso 1 1 calc R U . . .
H11E H 0.497679 -0.130275 0.425558 0.058 Uiso 1 1 calc R U . . .
H11F H 0.570765 -0.181167 0.434568 0.058 Uiso 1 1 calc R U . . .
C108 C 0.1236(10) -0.2061(6) 0.4977(4) 0.0410(17) Uani 1 1 d . U . . .
H10D H 0.122249 -0.247929 0.504097 0.062 Uiso 1 1 calc R U . . .
H10E H 0.142361 -0.200440 0.468387 0.062 Uiso 1 1 calc R U . . .
H10F H 0.061972 -0.189450 0.501977 0.062 Uiso 1 1 calc R U . . .
C117 C 0.5905(15) 0.0801(12) 0.4086(7) 0.1021(15) Uani 1 1 d . U . . .
H117 H 0.659315 0.082207 0.406026 0.122 Uiso 1 1 calc R U . . .
C115 C 0.6153(9) -0.1461(6) 0.5165(4) 0.0394(17) Uani 1 1 d . U . . .
H11G H 0.646943 -0.182275 0.508692 0.059 Uiso 1 1 calc R U . . .
H11H H 0.596520 -0.148035 0.546028 0.059 Uiso 1 1 calc R U . . .
H11I H 0.657121 -0.112918 0.512429 0.059 Uiso 1 1 calc R U . . .
C109 C 0.1653(10) -0.1797(6) 0.5728(4) 0.0424(17) Uani 1 1 d . U . . .
H10G H 0.098601 -0.173486 0.575345 0.064 Uiso 1 1 calc R U . . .
H10H H 0.198200 -0.149997 0.589142 0.064 Uiso 1 1 calc R U . . .
H10I H 0.181098 -0.218566 0.583556 0.064 Uiso 1 1 calc R U . . .
C50 C 0.9396(10) -0.0812(5) 0.2900(4) 0.0377(17) Uani 1 1 d . U . . .
H50A H 0.904450 -0.063833 0.313155 0.057 Uiso 1 1 calc R U . . .
H50B H 0.993103 -0.056542 0.283582 0.057 Uiso 1 1 calc R U . . .
H50C H 0.960802 -0.120198 0.298159 0.057 Uiso 1 1 calc R U . . .
C58 C 0.4867(9) -0.0965(5) 0.3223(4) 0.0345(16) Uani 1 1 d . U . . .
H58A H 0.458686 -0.135467 0.321453 0.052 Uiso 1 1 calc R U . . .
H58B H 0.438866 -0.067359 0.328024 0.052 Uiso 1 1 calc R U . . .
H58C H 0.533537 -0.095248 0.344493 0.052 Uiso 1 1 calc R U . . .
Cl7 Cl 0.3869(4) -0.0163(3) 0.05233(19) 0.0729(13) Uani 0.818(6) 1 d D U P A 1
Cl8 Cl 0.4472(4) -0.0331(2) 0.14068(19) 0.0931(13) Uani 1 1 d . U . . .
Cl9 Cl 0.3155(4) 0.0522(3) 0.1209(2) 0.0814(14) Uani 0.818(6) 1 d D U P A 1
C119 C 0.4044(14) 0.0156(8) 0.1043(6) 0.0811(13) Uani 1 1 d D U . . .
H119 H 0.454337 0.045262 0.100441 0.097 Uiso 1 1 calc R U . A 1
Cl7A Cl 0.3470(18) -0.0449(11) 0.0780(9) 0.0763(16) Uani 0.182(6) 1 d D U P A 2
Cl9A Cl 0.397(2) 0.0795(10) 0.0964(9) 0.0816(17) Uani 0.182(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl12 C120 1.723(13) . ?
Cl10 C120 1.747(13) . ?
Cl11 C120 1.751(13) . ?
Cl4 C118 1.768(15) . ?
Cl6 C118 1.757(16) . ?
Cl5 C118 1.759(16) . ?
Cl2 C117 1.78(3) . ?
Cl3 C117 1.77(2) . ?
Cl1 C117 1.68(2) . ?
O1 C17 1.225(11) . ?
O2 C13 1.221(11) . ?
O10 C75 1.229(11) . ?
O15 C103 1.227(12) . ?
N1 C7 1.451(12) . ?
N1 C17 1.388(12) . ?
N1 C13 1.404(12) . ?
O16 C104 1.220(12) . ?
O9 C71 1.238(11) . ?
N6 O14 1.210(11) . ?
N6 O13 1.213(11) . ?
N6 C81 1.472(9) . ?
O6 N3 1.186(11) . ?
N3 O5 1.232(11) . ?
N3 C19 1.486(12) . ?
O4 N2 1.235(11) . ?
O3 N2 1.216(10) . ?
N5 C71 1.384(12) . ?
N5 C75 1.392(13) . ?
N5 C65 1.449(9) . ?
O7 C45 1.213(12) . ?
N2 C23 1.484(12) . ?
C15 C16 1.400(13) . ?
C15 C21 1.414(13) . ?
C15 C14 1.424(13) . ?
O11 N7 1.245(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(13) . ?
C28 C25 1.386(13) . ?
N8 C103 1.393(13) . ?
N8 C105 1.422(10) . ?
N8 C104 1.402(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.404(13) . ?
C16 C24 1.358(13) . ?
C16 C17 1.479(13) . ?
O12 N7 1.208(11) . ?
N4 C47 1.451(13) . ?
N4 C45 1.370(13) . ?
N4 C46 1.394(13) . ?
C30 C35 1.448(13) . ?
C30 C31 1.437(13) . ?
C20 C25 1.457(12) . ?
C20 C21 1.439(13) . ?
C20 C19 1.383(13) . ?
C35 C38 1.398(13) . ?
C35 C36 1.431(13) . ?
C25 C26 1.448(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(13) . ?
C26 C27 1.432(12) . ?
C26 C31 1.410(12) . ?
C7 C8 1.394(15) . ?
C7 C3 1.393(15) . ?
C21 C22 1.438(13) . ?
N7 C77 1.465(13) . ?
C13 C14 1.454(13) . ?
C27 C22 1.463(13) . ?
C27 C34 1.390(13) . ?
C14 C18 1.401(13) . ?
C22 C23 1.394(13) . ?
C31 C32 1.441(13) . ?
O8 C46 1.218(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(13) . ?
C32 C37 1.452(13) . ?
C32 C33 1.382(13) . ?
C84 C85 1.421(13) . ?
C84 C89 1.423(13) . ?
C84 C83 1.438(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(13) . ?
C85 C92 1.392(13) . ?
C85 C80 1.536(10) . ?
C95 C90 1.464(13) . ?
C95 C102 1.358(13) . ?
C95 C94 1.443(13) . ?
C88 C89 1.446(13) . ?
C88 C87 1.397(13) . ?
C88 C93 1.464(13) . ?
C92 H92 0.9500 . ?
C92 C91 1.365(13) . ?
C8 C12 1.383(14) . ?
C8 C9 1.489(15) . ?
C89 C90 1.419(13) . ?
C4 H4 1.0000 . ?
C4 C6 1.516(14) . ?
C4 C5 1.525(15) . ?
C4 C3 1.526(15) . ?
C37 C36 1.416(13) . ?
C37 C44 1.398(13) . ?
C87 H87 0.9500 . ?
C87 C86 1.376(13) . ?
C71 C72 1.460(13) . ?
C83 C86 1.401(13) . ?
C83 C78 1.444(13) . ?
C36 C41 1.415(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(14) . ?
C54 C53 1.382(16) . ?
C41 C40 1.428(13) . ?
C41 C42 1.403(14) . ?
C76 H76 0.9500 . ?
C76 C72 1.399(13) . ?
C76 C77 1.394(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(14) . ?
C86 H86 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C75 C74 1.480(10) . ?
C47 C55 1.400(16) . ?
C47 C48 1.409(16) . ?
C33 H33 0.9500 . ?
C55 C56 1.505(17) . ?
C78 C77 1.411(13) . ?
C78 C79 1.478(10) . ?
C103 C98 1.455(14) . ?
C72 C73 1.412(10) . ?
C91 H91 0.9500 . ?
C91 C90 1.401(13) . ?
C53 H53 0.9500 . ?
C53 C52 1.379(16) . ?
C93 C96 1.399(14) . ?
C93 C94 1.421(13) . ?
C74 C73 1.3900 . ?
C74 C82 1.3900 . ?
C73 C79 1.3900 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C9 1.527(15) . ?
C99 C98 1.426(14) . ?
C99 C94 1.408(13) . ?
C99 C100 1.392(14) . ?
C12 H12 0.9500 . ?
C12 C1 1.406(15) . ?
C97 H97 0.9500 . ?
C97 C98 1.399(14) . ?
C97 C96 1.351(14) . ?
C40 C45 1.510(13) . ?
C96 H96 0.9500 . ?
C62 H62 1.0000 . ?
C62 C61 1.547(12) . ?
C62 C64 1.508(15) . ?
C62 C63 1.555(16) . ?
C120 H120 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C113 C105 1.3900 . ?
C113 C112 1.3900 . ?
C113 C114 1.544(13) . ?
C105 C106 1.3900 . ?
C106 C110 1.3900 . ?
C106 C107 1.508(14) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C61 C60 1.3900 . ?
C61 C65 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C66 1.3900 . ?
C66 C65 1.3900 . ?
C66 C67 1.535(12) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C67 1.496(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(15) . ?
C104 C100 1.472(14) . ?
C102 H102 0.9500 . ?
C102 C101 1.383(13) . ?
C3 C2 1.392(14) . ?
C42 C46 1.496(14) . ?
C42 C43 1.377(13) . ?
C100 C101 1.394(14) . ?
C2 H2 0.9500 . ?
C52 H52 0.9500 . ?
C52 C48 1.379(15) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(13) . ?
C107 H107 1.0000 . ?
C107 C108 1.546(18) . ?
C107 C109 1.517(17) . ?
C9 H9 1.0000 . ?
C9 C10 1.527(15) . ?
C67 H67 1.0000 . ?
C67 C69 1.533(14) . ?
C43 H43 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C48 1.504(16) . ?
C49 C51 1.544(17) . ?
C49 C50 1.492(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.468(17) . ?
C56 C58 1.552(16) . ?
C118 H118 1.0000 . ?
C101 H101 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C114 H114 1.0000 . ?
C114 C116 1.533(16) . ?
C114 C115 1.529(18) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C117 H117 1.0000 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
Cl7 C119 1.83(2) . ?
Cl8 C119 1.72(2) . ?
Cl9 C119 1.624(19) . ?
C119 H119 1.0000 . ?
C119 Cl7A 1.82(3) . ?
C119 Cl9A 1.49(3) . ?

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
C17 N1 C7 117.6(8) . . ?
C17 N1 C13 124.0(8) . . ?
C13 N1 C7 118.3(8) . . ?
O14 N6 O13 125.7(8) . . ?
O14 N6 C81 114.6(8) . . ?
O13 N6 C81 119.6(8) . . ?
O6 N3 O5 126.3(8) . . ?
O6 N3 C19 117.9(8) . . ?
O5 N3 C19 115.8(8) . . ?
C71 N5 C75 123.8(8) . . ?
C71 N5 C65 118.9(7) . . ?
C75 N5 C65 117.1(7) . . ?
O4 N2 C23 117.3(8) . . ?
O3 N2 O4 123.9(8) . . ?
O3 N2 C23 118.5(8) . . ?
C16 C15 C21 120.4(8) . . ?
C16 C15 C14 119.4(8) . . ?
C21 C15 C14 120.1(8) . . ?
C29 C28 H28 118.8 . . ?
C29 C28 C25 122.4(9) . . ?
C25 C28 H28 118.8 . . ?
C103 N8 C105 118.0(8) . . ?
C103 N8 C104 123.5(9) . . ?
C104 N8 C105 118.2(8) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(9) . . ?
C30 C29 H29 119.0 . . ?
C15 C16 C17 120.1(8) . . ?
C24 C16 C15 120.6(9) . . ?
C24 C16 C17 118.9(8) . . ?
C45 N4 C47 118.2(8) . . ?
C45 N4 C46 125.4(8) . . ?
C46 N4 C47 116.4(8) . . ?
C29 C30 C35 122.6(8) . . ?
C29 C30 C31 117.5(8) . . ?
C31 C30 C35 119.9(8) . . ?
C21 C20 C25 119.3(8) . . ?
C19 C20 C25 124.9(8) . . ?
C19 C20 C21 115.8(8) . . ?
C38 C35 C30 122.9(9) . . ?
C38 C35 C36 118.2(9) . . ?
C36 C35 C30 118.9(8) . . ?
C28 C25 C20 124.5(8) . . ?
C28 C25 C26 116.7(8) . . ?
C26 C25 C20 118.7(8) . . ?
C16 C24 H24 120.5 . . ?
C16 C24 C23 119.0(9) . . ?
C23 C24 H24 120.5 . . ?
C27 C26 C25 120.1(8) . . ?
C31 C26 C25 120.5(8) . . ?
C31 C26 C27 119.4(8) . . ?
C8 C7 N1 119.1(9) . . ?
C3 C7 N1 117.4(9) . . ?
C3 C7 C8 123.5(9) . . ?
O1 C17 N1 120.2(8) . . ?
O1 C17 C16 121.7(8) . . ?
N1 C17 C16 118.1(8) . . ?
C15 C21 C20 120.9(8) . . ?
C15 C21 C22 119.3(8) . . ?
C22 C21 C20 119.8(8) . . ?
O11 N7 C77 117.1(8) . . ?
O12 N7 O11 123.8(8) . . ?
O12 N7 C77 118.9(8) . . ?
O2 C13 N1 120.7(8) . . ?
O2 C13 C14 122.3(8) . . ?
N1 C13 C14 116.9(8) . . ?
C26 C27 C22 118.7(8) . . ?
C34 C27 C26 119.2(8) . . ?
C34 C27 C22 122.0(8) . . ?
C15 C14 C13 121.5(8) . . ?
C18 C14 C15 118.0(8) . . ?
C18 C14 C13 120.4(8) . . ?
C21 C22 C27 118.8(8) . . ?
C23 C22 C21 115.9(8) . . ?
C23 C22 C27 125.2(8) . . ?
C30 C31 C32 120.9(8) . . ?
C26 C31 C30 119.9(8) . . ?
C26 C31 C32 119.2(8) . . ?
C35 C38 H38 119.1 . . ?
C39 C38 C35 121.7(9) . . ?
C39 C38 H38 119.1 . . ?
C27 C34 H34 119.7 . . ?
C33 C34 C27 120.6(8) . . ?
C33 C34 H34 119.7 . . ?
C31 C32 C37 118.2(8) . . ?
C33 C32 C31 118.9(8) . . ?
C33 C32 C37 122.8(8) . . ?
C85 C84 C89 119.0(8) . . ?
C85 C84 C83 121.1(9) . . ?
C89 C84 C83 119.7(8) . . ?
C14 C18 H18 119.7 . . ?
C19 C18 C14 120.5(8) . . ?
C19 C18 H18 119.7 . . ?
C24 C23 N2 114.4(8) . . ?
C24 C23 C22 123.7(9) . . ?
C22 C23 N2 121.7(8) . . ?
C84 C85 C80 118.2(8) . . ?
C92 C85 C84 118.3(9) . . ?
C92 C85 C80 123.4(8) . . ?
C102 C95 C90 122.3(9) . . ?
C102 C95 C94 119.2(9) . . ?
C94 C95 C90 118.3(8) . . ?
C89 C88 C93 119.9(8) . . ?
C87 C88 C89 117.9(9) . . ?
C87 C88 C93 122.2(9) . . ?
C85 C92 H92 118.9 . . ?
C91 C92 C85 122.3(9) . . ?
C91 C92 H92 118.9 . . ?
C7 C8 C9 122.3(9) . . ?
C12 C8 C7 117.1(10) . . ?
C12 C8 C9 120.5(10) . . ?
C20 C19 N3 122.3(8) . . ?
C18 C19 N3 113.2(8) . . ?
C18 C19 C20 124.3(9) . . ?
C84 C89 C88 120.0(8) . . ?
C90 C89 C84 120.9(8) . . ?
C90 C89 C88 119.1(8) . . ?
C6 C4 H4 107.3 . . ?
C6 C4 C5 111.1(9) . . ?
C6 C4 C3 112.5(9) . . ?
C5 C4 H4 107.3 . . ?
C5 C4 C3 111.0(8) . . ?
C3 C4 H4 107.3 . . ?
C36 C37 C32 120.8(8) . . ?
C44 C37 C32 120.5(8) . . ?
C44 C37 C36 118.7(8) . . ?
C88 C87 H87 119.4 . . ?
C86 C87 C88 121.3(9) . . ?
C86 C87 H87 119.4 . . ?
O9 C71 N5 120.2(9) . . ?
O9 C71 C72 122.3(9) . . ?
N5 C71 C72 117.5(8) . . ?
C84 C83 C78 119.9(8) . . ?
C86 C83 C84 117.3(8) . . ?
C86 C83 C78 122.3(8) . . ?
C37 C36 C35 121.2(8) . . ?
C41 C36 C35 119.8(8) . . ?
C41 C36 C37 119.0(8) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(11) . . ?
C36 C41 C40 119.1(9) . . ?
C42 C41 C36 121.0(8) . . ?
C42 C41 C40 119.9(9) . . ?
C72 C76 H76 120.5 . . ?
C77 C76 H76 120.5 . . ?
C77 C76 C72 119.0(9) . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.8(9) . . ?
C40 C39 H39 119.1 . . ?
C87 C86 C83 122.6(9) . . ?
C87 C86 H86 118.7 . . ?
C83 C86 H86 118.7 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O10 C75 N5 120.4(9) . . ?
O10 C75 C74 123.8(8) . . ?
N5 C75 C74 115.8(8) . . ?
C55 C47 N4 119.0(10) . . ?
C55 C47 C48 122.5(10) . . ?
C48 C47 N4 118.6(10) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(9) . . ?
C32 C33 H33 119.1 . . ?
C54 C55 C47 117.6(11) . . ?
C54 C55 C56 119.8(11) . . ?
C47 C55 C56 122.4(10) . . ?
C83 C78 C79 119.0(8) . . ?
C77 C78 C83 125.4(8) . . ?
C77 C78 C79 115.5(8) . . ?
O15 C103 N8 119.7(9) . . ?
O15 C103 C98 122.0(9) . . ?
N8 C103 C98 118.2(9) . . ?
C76 C72 C71 118.9(8) . . ?
C76 C72 C73 120.1(8) . . ?
C73 C72 C71 120.7(8) . . ?
C76 C77 N7 113.0(8) . . ?
C76 C77 C78 123.7(9) . . ?
C78 C77 N7 122.6(9) . . ?
C92 C91 H91 119.3 . . ?
C92 C91 C90 121.5(9) . . ?
C90 C91 H91 119.3 . . ?
C89 C90 C95 121.3(8) . . ?
C91 C90 C95 121.2(8) . . ?
C91 C90 C89 117.5(9) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.1(10) . . ?
C52 C53 H53 119.9 . . ?
C96 C93 C88 122.9(9) . . ?
C96 C93 C94 117.5(9) . . ?
C94 C93 C88 119.5(9) . . ?
C73 C74 C75 121.7(5) . . ?
C73 C74 C82 120.0 . . ?
C82 C74 C75 118.1(5) . . ?
C74 C73 C72 117.9(5) . . ?
C74 C73 C79 120.0 . . ?
C79 C73 C72 121.1(5) . . ?
C73 C79 C78 119.8(5) . . ?
C73 C79 C80 120.0 . . ?
C80 C79 C78 119.7(5) . . ?
C79 C80 C85 118.6(5) . . ?
C79 C80 C81 120.0 . . ?
C81 C80 C85 120.3(5) . . ?
C80 C81 N6 123.0(5) . . ?
C82 C81 N6 114.1(5) . . ?
C82 C81 C80 120.0 . . ?
C74 C82 H82 120.0 . . ?
C81 C82 C74 120.0 . . ?
C81 C82 H82 120.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C94 C99 C98 120.0(9) . . ?
C100 C99 C98 119.1(9) . . ?
C100 C99 C94 120.8(9) . . ?
C8 C12 H12 119.5 . . ?
C8 C12 C1 121.0(10) . . ?
C1 C12 H12 119.5 . . ?
C98 C97 H97 119.1 . . ?
C96 C97 H97 119.1 . . ?
C96 C97 C98 121.8(9) . . ?
C41 C40 C45 119.5(9) . . ?
C39 C40 C41 119.3(9) . . ?
C39 C40 C45 121.2(8) . . ?
C99 C98 C103 120.5(9) . . ?
C97 C98 C103 121.5(9) . . ?
C97 C98 C99 117.8(9) . . ?
C93 C96 H96 118.8 . . ?
C97 C96 C93 122.5(9) . . ?
C97 C96 H96 118.8 . . ?
C61 C62 H62 107.4 . . ?
C61 C62 C63 110.4(8) . . ?
C64 C62 H62 107.4 . . ?
C64 C62 C61 113.9(9) . . ?
C64 C62 C63 110.0(9) . . ?
C63 C62 H62 107.4 . . ?
Cl12 C120 Cl10 113.7(7) . . ?
Cl12 C120 Cl11 113.1(7) . . ?
Cl12 C120 H120 105.9 . . ?
Cl10 C120 Cl11 111.5(7) . . ?
Cl10 C120 H120 105.9 . . ?
Cl11 C120 H120 105.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C105 C113 C112 120.0 . . ?
C105 C113 C114 121.5(6) . . ?
C112 C113 C114 118.4(6) . . ?
C113 C105 N8 118.3(6) . . ?
C113 C105 C106 120.0 . . ?
C106 C105 N8 121.6(6) . . ?
C105 C106 C107 121.4(6) . . ?
C110 C106 C105 120.0 . . ?
C110 C106 C107 118.5(6) . . ?
C106 C110 H110 120.0 . . ?
C106 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C113 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C60 C61 C62 118.5(5) . . ?
C60 C61 C65 120.0 . . ?
C65 C61 C62 121.5(5) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C70 C59 C60 120.0 . . ?
C70 C59 H59 120.0 . . ?
C59 C70 H70 120.0 . . ?
C66 C70 C59 120.0 . . ?
C66 C70 H70 120.0 . . ?
C70 C66 C65 120.0 . . ?
C70 C66 C67 119.0(6) . . ?
C65 C66 C67 121.0(6) . . ?
C61 C65 N5 121.3(5) . . ?
C66 C65 N5 118.3(5) . . ?
C66 C65 C61 120.0 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C12 C1 H1 120.0 . . ?
C2 C1 C12 120.0(10) . . ?
C2 C1 H1 120.0 . . ?
O16 C104 N8 119.8(9) . . ?
O16 C104 C100 123.2(9) . . ?
N8 C104 C100 117.1(9) . . ?
C95 C102 H102 119.2 . . ?
C95 C102 C101 121.6(9) . . ?
C101 C102 H102 119.2 . . ?
O7 C45 N4 121.8(9) . . ?
O7 C45 C40 120.6(9) . . ?
N4 C45 C40 117.5(8) . . ?
C7 C3 C4 123.5(9) . . ?
C2 C3 C7 117.5(10) . . ?
C2 C3 C4 119.0(10) . . ?
C93 C94 C95 121.1(9) . . ?
C99 C94 C95 118.4(8) . . ?
C99 C94 C93 120.4(9) . . ?
C41 C42 C46 120.8(8) . . ?
C43 C42 C41 119.3(9) . . ?
C43 C42 C46 119.9(9) . . ?
C99 C100 C104 121.4(9) . . ?
C99 C100 C101 119.0(9) . . ?
C101 C100 C104 119.4(9) . . ?
N4 C46 C42 116.9(8) . . ?
O8 C46 N4 121.4(9) . . ?
O8 C46 C42 121.7(9) . . ?
C1 C2 C3 120.8(10) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C53 C52 H52 119.1 . . ?
C48 C52 C53 121.9(11) . . ?
C48 C52 H52 119.1 . . ?
C37 C44 H44 119.3 . . ?
C43 C44 C37 121.4(9) . . ?
C43 C44 H44 119.3 . . ?
C106 C107 H107 106.8 . . ?
C106 C107 C108 112.1(10) . . ?
C106 C107 C109 111.8(10) . . ?
C108 C107 H107 106.8 . . ?
C109 C107 H107 106.8 . . ?
C109 C107 C108 112.0(11) . . ?
C8 C9 C11 111.4(9) . . ?
C8 C9 H9 107.8 . . ?
C8 C9 C10 112.6(9) . . ?
C11 C9 H9 107.8 . . ?
C11 C9 C10 109.3(9) . . ?
C10 C9 H9 107.8 . . ?
C66 C67 H67 107.2 . . ?
C68 C67 C66 114.5(8) . . ?
C68 C67 H67 107.2 . . ?
C68 C67 C69 109.6(9) . . ?
C69 C67 C66 110.9(8) . . ?
C69 C67 H67 107.2 . . ?
C42 C43 C44 120.6(9) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C49 H49 107.5 . . ?
C48 C49 C51 112.3(9) . . ?
C51 C49 H49 107.5 . . ?
C50 C49 H49 107.5 . . ?
C50 C49 C48 111.7(10) . . ?
C50 C49 C51 110.2(11) . . ?
C47 C48 C49 122.0(10) . . ?
C52 C48 C47 116.8(11) . . ?
C52 C48 C49 121.2(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C55 C56 H56 107.4 . . ?
C55 C56 C58 110.5(9) . . ?
C57 C56 C55 114.0(10) . . ?
C57 C56 H56 107.4 . . ?
C57 C56 C58 109.9(10) . . ?
C58 C56 H56 107.4 . . ?
Cl4 C118 H118 108.9 . . ?
Cl6 C118 Cl4 110.0(8) . . ?
Cl6 C118 Cl5 110.8(8) . . ?
Cl6 C118 H118 108.9 . . ?
Cl5 C118 Cl4 109.2(9) . . ?
Cl5 C118 H118 108.9 . . ?
C102 C101 C100 120.8(9) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C113 C114 H114 106.2 . . ?
C116 C114 C113 111.9(10) . . ?
C116 C114 H114 106.2 . . ?
C115 C114 C113 113.3(9) . . ?
C115 C114 H114 106.2 . . ?
C115 C114 C116 112.5(11) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
Cl2 C117 H117 107.3 . . ?
Cl3 C117 Cl2 111.0(12) . . ?
Cl3 C117 H117 107.3 . . ?
Cl1 C117 Cl2 111.7(13) . . ?
Cl1 C117 Cl3 112.1(15) . . ?
Cl1 C117 H117 107.3 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl7 C119 H119 105.2 . . ?
Cl8 C119 Cl7 113.5(11) . . ?
Cl8 C119 H119 105.2 . . ?
Cl8 C119 Cl7A 88.8(13) . . ?
Cl9 C119 Cl7 113.0(12) . . ?
Cl9 C119 Cl8 113.6(11) . . ?
Cl9 C119 H119 105.2 . . ?
Cl9A C119 Cl8 140.8(18) . . ?
Cl9A C119 Cl7A 129.8(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C13 C14 C15 -177.3(10) . . . . ?
O2 C13 C14 C18 5.2(16) . . . . ?
O10 C75 C74 C73 -170.0(8) . . . . ?
O10 C75 C74 C82 4.9(13) . . . . ?
O15 C103 C98 C99 172.9(10) . . . . ?
O15 C103 C98 C97 -1.9(17) . . . . ?
N1 C7 C8 C12 -175.6(8) . . . . ?
N1 C7 C8 C9 1.7(15) . . . . ?
N1 C7 C3 C4 -1.2(14) . . . . ?
N1 C7 C3 C2 176.9(9) . . . . ?
N1 C13 C14 C15 -0.8(15) . . . . ?
N1 C13 C14 C18 -178.3(9) . . . . ?
O16 C104 C100 C99 178.2(11) . . . . ?
O16 C104 C100 C101 -6.4(17) . . . . ?
O9 C71 C72 C76 -2.5(15) . . . . ?
O9 C71 C72 C73 -176.3(9) . . . . ?
N6 C81 C82 C74 -161.1(7) . . . . ?
O6 N3 C19 C20 -55.7(14) . . . . ?
O6 N3 C19 C18 119.2(10) . . . . ?
O14 N6 C81 C80 143.5(7) . . . . ?
O14 N6 C81 C82 -56.0(9) . . . . ?
O4 N2 C23 C24 134.3(10) . . . . ?
O4 N2 C23 C22 -40.4(14) . . . . ?
O5 N3 C19 C20 127.8(10) . . . . ?
O5 N3 C19 C18 -57.4(12) . . . . ?
O3 N2 C23 C24 -39.4(13) . . . . ?
O3 N2 C23 C22 145.9(10) . . . . ?
O13 N6 C81 C80 -37.7(11) . . . . ?
O13 N6 C81 C82 122.8(8) . . . . ?
N5 C71 C72 C76 179.8(9) . . . . ?
N5 C71 C72 C73 6.0(14) . . . . ?
N5 C75 C74 C73 9.6(11) . . . . ?
N5 C75 C74 C82 -175.5(7) . . . . ?
C15 C16 C24 C23 3.3(16) . . . . ?
C15 C16 C17 O1 177.8(10) . . . . ?
C15 C16 C17 N1 0.3(15) . . . . ?
C15 C21 C22 C27 -168.2(10) . . . . ?
C15 C21 C22 C23 8.6(15) . . . . ?
C15 C14 C18 C19 3.7(15) . . . . ?
O11 N7 C77 C76 38.7(13) . . . . ?
O11 N7 C77 C78 -151.0(10) . . . . ?
C28 C29 C30 C35 -176.1(10) . . . . ?
C28 C29 C30 C31 4.3(15) . . . . ?
C28 C25 C26 C27 -169.5(9) . . . . ?
C28 C25 C26 C31 12.4(14) . . . . ?
N8 C103 C98 C99 -4.4(16) . . . . ?
N8 C103 C98 C97 -179.1(10) . . . . ?
N8 C105 C106 C110 177.8(8) . . . . ?
N8 C105 C106 C107 -0.2(9) . . . . ?
N8 C104 C100 C99 -1.0(16) . . . . ?
N8 C104 C100 C101 174.4(10) . . . . ?
C29 C28 C25 C20 171.1(10) . . . . ?
C29 C28 C25 C26 -9.9(15) . . . . ?
C29 C30 C35 C38 2.9(16) . . . . ?
C29 C30 C35 C36 -178.0(10) . . . . ?
C29 C30 C31 C26 -1.5(15) . . . . ?
C29 C30 C31 C32 179.4(9) . . . . ?
C16 C15 C21 C20 177.7(10) . . . . ?
C16 C15 C21 C22 -0.2(15) . . . . ?
C16 C15 C14 C13 -0.3(15) . . . . ?
C16 C15 C14 C18 177.3(10) . . . . ?
C16 C24 C23 N2 -168.5(9) . . . . ?
C16 C24 C23 C22 6.0(16) . . . . ?
O12 N7 C77 C76 -137.7(10) . . . . ?
O12 N7 C77 C78 32.6(14) . . . . ?
N4 C47 C55 C54 174.1(9) . . . . ?
N4 C47 C55 C56 -1.7(16) . . . . ?
N4 C47 C48 C52 -176.6(9) . . . . ?
N4 C47 C48 C49 3.3(15) . . . . ?
C30 C35 C38 C39 -177.6(10) . . . . ?
C30 C35 C36 C37 -2.1(15) . . . . ?
C30 C35 C36 C41 178.9(10) . . . . ?
C30 C31 C32 C37 -0.6(15) . . . . ?
C30 C31 C32 C33 177.4(10) . . . . ?
C20 C25 C26 C27 9.5(14) . . . . ?
C20 C25 C26 C31 -168.6(9) . . . . ?
C20 C21 C22 C27 13.9(15) . . . . ?
C20 C21 C22 C23 -169.3(10) . . . . ?
C35 C30 C31 C26 178.8(10) . . . . ?
C35 C30 C31 C32 -0.2(15) . . . . ?
C35 C38 C39 C40 -3.2(17) . . . . ?
C35 C36 C41 C40 0.6(16) . . . . ?
C35 C36 C41 C42 179.8(10) . . . . ?
C25 C28 C29 C30 1.7(16) . . . . ?
C25 C20 C21 C15 -172.0(9) . . . . ?
C25 C20 C21 C22 5.9(15) . . . . ?
C25 C20 C19 N3 -14.3(16) . . . . ?
C25 C20 C19 C18 171.4(10) . . . . ?
C25 C26 C27 C22 10.1(15) . . . . ?
C25 C26 C27 C34 -167.5(9) . . . . ?
C25 C26 C31 C30 -6.9(15) . . . . ?
C25 C26 C31 C32 172.2(9) . . . . ?
C24 C16 C17 O1 5.4(16) . . . . ?
C24 C16 C17 N1 -172.1(10) . . . . ?
C26 C27 C22 C21 -22.0(14) . . . . ?
C26 C27 C22 C23 161.6(10) . . . . ?
C26 C27 C34 C33 -7.7(15) . . . . ?
C26 C31 C32 C37 -179.7(10) . . . . ?
C26 C31 C32 C33 -1.7(15) . . . . ?
C7 N1 C17 O1 -4.3(14) . . . . ?
C7 N1 C17 C16 173.3(9) . . . . ?
C7 N1 C13 O2 3.5(15) . . . . ?
C7 N1 C13 C14 -173.0(9) . . . . ?
C7 C8 C12 C1 -1.5(14) . . . . ?
C7 C8 C9 C11 -90.3(12) . . . . ?
C7 C8 C9 C10 146.4(10) . . . . ?
C7 C3 C2 C1 -1.1(15) . . . . ?
C17 N1 C7 C8 105.8(11) . . . . ?
C17 N1 C7 C3 -73.2(12) . . . . ?
C17 N1 C13 O2 178.3(10) . . . . ?
C17 N1 C13 C14 1.7(15) . . . . ?
C17 C16 C24 C23 175.7(10) . . . . ?
C21 C15 C16 C24 -6.0(16) . . . . ?
C21 C15 C16 C17 -178.3(10) . . . . ?
C21 C15 C14 C13 178.6(10) . . . . ?
C21 C15 C14 C18 -3.9(15) . . . . ?
C21 C20 C25 C28 161.2(10) . . . . ?
C21 C20 C25 C26 -17.7(14) . . . . ?
C21 C20 C19 N3 167.5(9) . . . . ?
C21 C20 C19 C18 -6.8(16) . . . . ?
C21 C22 C23 N2 162.4(9) . . . . ?
C21 C22 C23 C24 -11.8(16) . . . . ?
C13 N1 C7 C8 -79.2(12) . . . . ?
C13 N1 C7 C3 101.9(11) . . . . ?
C13 N1 C17 O1 -179.0(9) . . . . ?
C13 N1 C17 C16 -1.5(15) . . . . ?
C13 C14 C18 C19 -178.8(10) . . . . ?
C27 C26 C31 C30 175.0(9) . . . . ?
C27 C26 C31 C32 -5.9(15) . . . . ?
C27 C22 C23 N2 -21.1(16) . . . . ?
C27 C22 C23 C24 164.8(10) . . . . ?
C27 C34 C33 C32 0.0(15) . . . . ?
C14 C15 C16 C24 172.8(10) . . . . ?
C14 C15 C16 C17 0.6(15) . . . . ?
C14 C15 C21 C20 -1.2(15) . . . . ?
C14 C15 C21 C22 -179.1(10) . . . . ?
C14 C18 C19 N3 -172.9(9) . . . . ?
C14 C18 C19 C20 1.9(17) . . . . ?
C22 C27 C34 C33 174.7(10) . . . . ?
C31 C30 C35 C38 -177.5(10) . . . . ?
C31 C30 C35 C36 1.6(15) . . . . ?
C31 C26 C27 C22 -171.8(9) . . . . ?
C31 C26 C27 C34 10.6(15) . . . . ?
C31 C32 C37 C36 0.0(15) . . . . ?
C31 C32 C37 C44 -177.4(10) . . . . ?
C31 C32 C33 C34 4.8(15) . . . . ?
C38 C35 C36 C37 177.0(10) . . . . ?
C38 C35 C36 C41 -2.0(15) . . . . ?
C38 C39 C40 C41 1.7(16) . . . . ?
C38 C39 C40 C45 -179.6(10) . . . . ?
C34 C27 C22 C21 155.6(10) . . . . ?
C34 C27 C22 C23 -20.8(16) . . . . ?
C32 C37 C36 C35 1.3(16) . . . . ?
C32 C37 C36 C41 -179.7(10) . . . . ?
C32 C37 C44 C43 -179.9(10) . . . . ?
C84 C85 C92 C91 -6.6(15) . . . . ?
C84 C85 C80 C79 -14.8(11) . . . . ?
C84 C85 C80 C81 177.6(7) . . . . ?
C84 C89 C90 C95 174.6(10) . . . . ?
C84 C89 C90 C91 -6.2(15) . . . . ?
C84 C83 C86 C87 12.0(15) . . . . ?
C84 C83 C78 C77 -170.6(10) . . . . ?
C84 C83 C78 C79 11.7(14) . . . . ?
C85 C84 C89 C88 -176.2(9) . . . . ?
C85 C84 C89 C90 0.3(15) . . . . ?
C85 C84 C83 C86 166.5(10) . . . . ?
C85 C84 C83 C78 -6.0(15) . . . . ?
C85 C92 C91 C90 0.5(16) . . . . ?
C85 C80 C81 N6 -33.2(8) . . . . ?
C85 C80 C81 C82 167.5(7) . . . . ?
C95 C102 C101 C100 -0.8(17) . . . . ?
C88 C89 C90 C95 -8.8(15) . . . . ?
C88 C89 C90 C91 170.3(10) . . . . ?
C88 C87 C86 C83 -4.5(16) . . . . ?
C88 C93 C96 C97 -176.2(10) . . . . ?
C88 C93 C94 C95 -1.1(15) . . . . ?
C88 C93 C94 C99 176.6(10) . . . . ?
C92 C85 C80 C79 161.9(8) . . . . ?
C92 C85 C80 C81 -5.7(12) . . . . ?
C92 C91 C90 C95 -174.9(10) . . . . ?
C92 C91 C90 C89 5.9(15) . . . . ?
C8 C7 C3 C4 179.8(9) . . . . ?
C8 C7 C3 C2 -2.0(15) . . . . ?
C8 C12 C1 C2 -1.5(15) . . . . ?
C19 C20 C25 C28 -16.9(17) . . . . ?
C19 C20 C25 C26 164.2(10) . . . . ?
C19 C20 C21 C15 6.3(15) . . . . ?
C19 C20 C21 C22 -175.8(10) . . . . ?
C89 C84 C85 C92 6.1(14) . . . . ?
C89 C84 C85 C80 -177.1(8) . . . . ?
C89 C84 C83 C86 -9.3(14) . . . . ?
C89 C84 C83 C78 178.2(9) . . . . ?
C89 C88 C87 C86 -5.6(15) . . . . ?
C89 C88 C93 C96 172.1(10) . . . . ?
C89 C88 C93 C94 -5.4(15) . . . . ?
C4 C3 C2 C1 177.1(9) . . . . ?
C37 C32 C33 C34 -177.3(10) . . . . ?
C37 C36 C41 C40 -178.4(10) . . . . ?
C37 C36 C41 C42 0.8(16) . . . . ?
C37 C44 C43 C42 -1.6(17) . . . . ?
C87 C88 C89 C84 7.9(15) . . . . ?
C87 C88 C89 C90 -168.7(10) . . . . ?
C87 C88 C93 C96 -9.0(16) . . . . ?
C87 C88 C93 C94 173.5(10) . . . . ?
C71 N5 C75 O10 -174.4(10) . . . . ?
C71 N5 C75 C74 6.0(14) . . . . ?
C71 N5 C65 C61 79.2(9) . . . . ?
C71 N5 C65 C66 -93.5(9) . . . . ?
C71 C72 C73 C74 8.5(12) . . . . ?
C71 C72 C73 C79 177.2(7) . . . . ?
C83 C84 C85 C92 -169.7(10) . . . . ?
C83 C84 C85 C80 7.1(14) . . . . ?
C83 C84 C89 C88 -0.4(15) . . . . ?
C83 C84 C89 C90 176.1(9) . . . . ?
C83 C78 C77 N7 22.4(16) . . . . ?
C83 C78 C77 C76 -168.4(10) . . . . ?
C83 C78 C79 C73 168.8(7) . . . . ?
C83 C78 C79 C80 -19.6(11) . . . . ?
C36 C35 C38 C39 3.3(16) . . . . ?
C36 C37 C44 C43 2.7(16) . . . . ?
C36 C41 C40 C39 -0.4(16) . . . . ?
C36 C41 C40 C45 -179.1(10) . . . . ?
C36 C41 C42 C46 179.5(10) . . . . ?
C36 C41 C42 C43 0.3(16) . . . . ?
C54 C55 C56 C57 -68.4(14) . . . . ?
C54 C55 C56 C58 56.0(13) . . . . ?
C54 C53 C52 C48 -1.2(17) . . . . ?
C41 C40 C45 O7 176.1(11) . . . . ?
C41 C40 C45 N4 -0.1(15) . . . . ?
C41 C42 C46 N4 -0.6(15) . . . . ?
C41 C42 C46 O8 177.9(11) . . . . ?
C41 C42 C43 C44 0.0(17) . . . . ?
C76 C72 C73 C74 -165.3(8) . . . . ?
C76 C72 C73 C79 3.4(12) . . . . ?
C39 C40 C45 O7 -2.5(17) . . . . ?
C39 C40 C45 N4 -178.8(10) . . . . ?
C86 C83 C78 C77 17.3(17) . . . . ?
C86 C83 C78 C79 -160.4(9) . . . . ?
C6 C4 C3 C7 113.0(11) . . . . ?
C6 C4 C3 C2 -65.1(12) . . . . ?
C75 N5 C71 O9 168.8(9) . . . . ?
C75 N5 C71 C72 -13.5(15) . . . . ?
C75 N5 C65 C61 -96.3(9) . . . . ?
C75 N5 C65 C66 91.0(9) . . . . ?
C75 C74 C73 C72 -16.5(9) . . . . ?
C75 C74 C73 C79 174.7(8) . . . . ?
C75 C74 C82 C81 -174.9(7) . . . . ?
C47 N4 C45 O7 2.1(16) . . . . ?
C47 N4 C45 C40 178.4(10) . . . . ?
C47 N4 C46 O8 3.5(16) . . . . ?
C47 N4 C46 C42 -178.0(10) . . . . ?
C47 C55 C56 C57 107.3(13) . . . . ?
C47 C55 C56 C58 -128.3(11) . . . . ?
C33 C32 C37 C36 -177.9(10) . . . . ?
C33 C32 C37 C44 4.7(16) . . . . ?
C55 C54 C53 C52 -1.5(16) . . . . ?
C55 C47 C48 C52 3.5(16) . . . . ?
C55 C47 C48 C49 -176.6(10) . . . . ?
C78 C83 C86 C87 -175.7(10) . . . . ?
C78 C79 C80 C85 20.8(8) . . . . ?
C78 C79 C80 C81 -171.5(7) . . . . ?
C103 N8 C105 C113 -84.8(9) . . . . ?
C103 N8 C105 C106 97.3(9) . . . . ?
C103 N8 C104 O16 -176.7(10) . . . . ?
C103 N8 C104 C100 2.5(15) . . . . ?
C72 C76 C77 N7 166.8(9) . . . . ?
C72 C76 C77 C78 -3.4(16) . . . . ?
C72 C73 C79 C78 3.1(9) . . . . ?
C72 C73 C79 C80 -168.4(8) . . . . ?
C77 C76 C72 C71 -177.3(10) . . . . ?
C77 C76 C72 C73 -3.4(15) . . . . ?
C77 C78 C79 C73 -9.1(11) . . . . ?
C77 C78 C79 C80 162.4(7) . . . . ?
C90 C95 C102 C101 176.8(10) . . . . ?
C90 C95 C94 C93 2.6(15) . . . . ?
C90 C95 C94 C99 -175.1(10) . . . . ?
C53 C54 C55 C47 5.0(16) . . . . ?
C53 C54 C55 C56 -179.1(10) . . . . ?
C53 C52 C48 C47 0.3(16) . . . . ?
C53 C52 C48 C49 -179.7(10) . . . . ?
C93 C88 C89 C84 -173.1(9) . . . . ?
C93 C88 C89 C90 10.3(15) . . . . ?
C93 C88 C87 C86 175.4(10) . . . . ?
C74 C73 C79 C78 171.5(7) . . . . ?
C74 C73 C79 C80 0.0 . . . . ?
C73 C74 C82 C81 0.0 . . . . ?
C73 C79 C80 C85 -167.7(7) . . . . ?
C73 C79 C80 C81 0.0 . . . . ?
C79 C78 C77 N7 -159.8(9) . . . . ?
C79 C78 C77 C76 9.5(15) . . . . ?
C79 C80 C81 N6 159.4(7) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C85 C92 C91 176.7(9) . . . . ?
C80 C81 C82 C74 0.0 . . . . ?
C82 C74 C73 C72 168.8(8) . . . . ?
C82 C74 C73 C79 0.0 . . . . ?
C99 C100 C101 C102 -1.2(16) . . . . ?
C12 C8 C9 C11 86.9(11) . . . . ?
C12 C8 C9 C10 -36.4(13) . . . . ?
C12 C1 C2 C3 2.8(15) . . . . ?
C40 C41 C42 C46 -1.3(16) . . . . ?
C40 C41 C42 C43 179.5(10) . . . . ?
C98 C99 C94 C95 178.6(10) . . . . ?
C98 C99 C94 C93 0.9(16) . . . . ?
C98 C99 C100 C104 -3.1(16) . . . . ?
C98 C99 C100 C101 -178.5(10) . . . . ?
C98 C97 C96 C93 -1.4(18) . . . . ?
C96 C93 C94 C95 -178.7(10) . . . . ?
C96 C93 C94 C99 -1.1(15) . . . . ?
C96 C97 C98 C103 176.0(11) . . . . ?
C96 C97 C98 C99 1.1(17) . . . . ?
C62 C61 C60 C59 -179.8(7) . . . . ?
C62 C61 C65 N5 7.3(8) . . . . ?
C62 C61 C65 C66 179.8(7) . . . . ?
C5 C4 C3 C7 -121.8(11) . . . . ?
C5 C4 C3 C2 60.1(12) . . . . ?
C113 C105 C106 C110 0.0 . . . . ?
C113 C105 C106 C107 -178.0(8) . . . . ?
C105 N8 C103 O15 -4.3(15) . . . . ?
C105 N8 C103 C98 173.1(9) . . . . ?
C105 N8 C104 O16 10.3(15) . . . . ?
C105 N8 C104 C100 -170.4(9) . . . . ?
C105 C113 C112 C111 0.0 . . . . ?
C105 C113 C114 C116 -103.6(10) . . . . ?
C105 C113 C114 C115 128.0(9) . . . . ?
C105 C106 C110 C111 0.0 . . . . ?
C105 C106 C107 C108 120.9(9) . . . . ?
C105 C106 C107 C109 -112.3(10) . . . . ?
C106 C110 C111 C112 0.0 . . . . ?
C110 C106 C107 C108 -57.2(11) . . . . ?
C110 C106 C107 C109 69.6(11) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C112 C113 C105 N8 -177.9(7) . . . . ?
C112 C113 C105 C106 0.0 . . . . ?
C112 C113 C114 C116 78.0(10) . . . . ?
C112 C113 C114 C115 -50.4(12) . . . . ?
C61 C60 C59 C70 0.0 . . . . ?
C60 C61 C65 N5 -172.5(7) . . . . ?
C60 C61 C65 C66 0.0 . . . . ?
C60 C59 C70 C66 0.0 . . . . ?
C59 C70 C66 C65 0.0 . . . . ?
C59 C70 C66 C67 -177.2(7) . . . . ?
C70 C66 C65 N5 172.7(7) . . . . ?
C70 C66 C65 C61 0.0 . . . . ?
C70 C66 C67 C68 30.8(10) . . . . ?
C70 C66 C67 C69 -93.8(8) . . . . ?
C65 N5 C71 O9 -6.4(14) . . . . ?
C65 N5 C71 C72 171.3(8) . . . . ?
C65 N5 C75 O10 0.9(14) . . . . ?
C65 N5 C75 C74 -178.7(7) . . . . ?
C65 C61 C60 C59 0.0 . . . . ?
C65 C66 C67 C68 -146.4(7) . . . . ?
C65 C66 C67 C69 88.9(9) . . . . ?
C104 N8 C103 O15 -177.2(10) . . . . ?
C104 N8 C103 C98 0.1(16) . . . . ?
C104 N8 C105 C113 88.5(10) . . . . ?
C104 N8 C105 C106 -89.3(10) . . . . ?
C104 C100 C101 C102 -176.7(10) . . . . ?
C102 C95 C90 C89 -173.6(10) . . . . ?
C102 C95 C90 C91 7.3(16) . . . . ?
C102 C95 C94 C93 178.8(10) . . . . ?
C102 C95 C94 C99 1.1(15) . . . . ?
C45 N4 C47 C55 -87.3(13) . . . . ?
C45 N4 C47 C48 92.8(13) . . . . ?
C45 N4 C46 O8 -176.1(11) . . . . ?
C45 N4 C46 C42 2.4(16) . . . . ?
C3 C7 C8 C12 3.3(15) . . . . ?
C3 C7 C8 C9 -179.4(9) . . . . ?
C94 C95 C90 C89 2.4(15) . . . . ?
C94 C95 C90 C91 -176.7(10) . . . . ?
C94 C95 C102 C101 0.8(16) . . . . ?
C94 C93 C96 C97 1.3(16) . . . . ?
C94 C99 C98 C103 -175.8(10) . . . . ?
C94 C99 C98 C97 -0.9(16) . . . . ?
C94 C99 C100 C104 178.6(10) . . . . ?
C94 C99 C100 C101 3.2(16) . . . . ?
C42 C41 C40 C39 -179.6(10) . . . . ?
C42 C41 C40 C45 1.7(16) . . . . ?
C100 C99 C98 C103 5.8(16) . . . . ?
C100 C99 C98 C97 -179.2(10) . . . . ?
C100 C99 C94 C95 -3.1(16) . . . . ?
C100 C99 C94 C93 179.2(10) . . . . ?
C46 N4 C47 C55 93.0(12) . . . . ?
C46 N4 C47 C48 -86.9(12) . . . . ?
C46 N4 C45 O7 -178.3(11) . . . . ?
C46 N4 C45 C40 -2.0(16) . . . . ?
C46 C42 C43 C44 -179.2(10) . . . . ?
C44 C37 C36 C35 178.8(10) . . . . ?
C44 C37 C36 C41 -2.2(16) . . . . ?
C107 C106 C110 C111 178.1(8) . . . . ?
C9 C8 C12 C1 -178.8(9) . . . . ?
C67 C66 C65 N5 -10.1(8) . . . . ?
C67 C66 C65 C61 177.2(7) . . . . ?
C43 C42 C46 N4 178.5(10) . . . . ?
C43 C42 C46 O8 -3.0(17) . . . . ?
C64 C62 C61 C60 -54.7(10) . . . . ?
C64 C62 C61 C65 125.5(8) . . . . ?
C48 C47 C55 C54 -6.1(16) . . . . ?
C48 C47 C55 C56 178.1(10) . . . . ?
C63 C62 C61 C60 69.7(9) . . . . ?
C63 C62 C61 C65 -110.1(8) . . . . ?
C114 C113 C105 N8 3.7(9) . . . . ?
C114 C113 C105 C106 -178.4(8) . . . . ?
C114 C113 C112 C111 178.4(8) . . . . ?
C51 C49 C48 C47 -128.3(11) . . . . ?
C51 C49 C48 C52 51.6(14) . . . . ?
C50 C49 C48 C47 107.3(12) . . . . ?
C50 C49 C48 C52 -72.8(14) . . . . ?

_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_TDI_N3
_database_code_depnum_ccdc_archive 'CCDC 2204227'
loop_
_audit_author_name
_audit_author_address
'Anila M Menon  Deepak Chopra'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_TDI_N3              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 32% Check 
RESPONSE:Due to low diffracting nature of crystal, this ratio is low.
;
_vrf_PLAT084_TDI_N3              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.45 Report
RESPONSE:Due to low diffracting nature of crystal, the wR2 value is high.
;
# end Validation Reply Form

_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H43 N5 O10'
_chemical_formula_sum            'C58 H43 N5 O10'
_chemical_formula_weight         969.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7404(11)
_cell_length_b                   9.8973(14)
_cell_length_c                   15.641(2)
_cell_angle_alpha                100.242(6)
_cell_angle_beta                 95.440(6)
_cell_angle_gamma                96.856(7)
_cell_volume                     1312.6(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.3872
_exptl_absorpt_correction_T_min  0.2333
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.6025.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1360
_diffrn_reflns_av_unetI/netI     0.2754
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16099
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.941
_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_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2044
_reflns_number_total             6375
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6375
_refine_ls_number_restraints     354
_refine_ls_R_factor_all          0.2968
_refine_ls_R_factor_gt           0.1396
_refine_ls_restrained_S_all      1.132
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3880
_refine_ls_wR_factor_ref         0.4474
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Others
 Fixed Sof: N2(0.5) O3(0.5) O4(0.5) C19A(0.5) C20A(0.5) C14B(0.5) C18B(0.5)
 H18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) C14A(0.5) C18A(0.5) H18A(0.5)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10(H10)
4.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C24(H24), C7(H7), C8(H8), C6(H6), C18B(H18B), C19B(H19B),
 C18A(H18A)
4.c Fitted hexagon refined as free rotating group:
 C15(C14B,C18B,C19B,C20B,C21)
4.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C12(H12B,H12A,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.7092(5) 0.3286(4) 0.1102(3) 0.0406(11) Uani 1 1 d . U . . .
N1 N 0.5294(6) 0.3272(5) 0.2044(3) 0.0356(8) Uani 1 1 d . U . . .
O1 O 0.3454(5) 0.3309(5) 0.2994(3) 0.0497(12) Uani 1 1 d . U . . .
O6 O 1.2451(5) 0.7156(5) 0.2963(4) 0.0521(13) Uani 1 1 d . U . . .
N3 N 1.1380(7) 0.7108(6) 0.2430(4) 0.0486(11) Uani 1 1 d . U . . .
C29 C 0.9556(7) 0.9386(6) 0.4728(4) 0.0343(11) Uani 1 1 d . U . . .
C28 C 0.9972(7) 1.1078(6) 0.6115(4) 0.0332(12) Uani 1 1 d . U . . .
C27 C 0.8826(7) 1.0258(6) 0.6405(4) 0.0334(10) Uani 1 1 d . U . . .
H27 H 0.858256 1.051864 0.698530 0.040 Uiso 1 1 calc R U . . .
C16 C 0.7522(7) 0.5124(6) 0.2326(4) 0.0344(9) Uani 1 1 d . U . . .
C22 C 0.9238(7) 0.7550(7) 0.3378(4) 0.0343(10) Uani 1 1 d . U . . .
C25 C 0.8264(7) 0.8708(6) 0.5025(4) 0.0347(8) Uani 1 1 d . U . . .
C26 C 0.8029(7) 0.9085(7) 0.5887(4) 0.0336(10) Uani 1 1 d . U . . .
H26 H 0.729598 0.851507 0.612661 0.040 Uiso 1 1 calc R U . . .
C13 C 0.4698(7) 0.3862(7) 0.2776(4) 0.0375(9) Uani 1 1 d . U . . .
O5 O 1.1473(6) 0.7203(6) 0.1664(4) 0.0731(15) Uani 1 1 d . U . . .
C1 C 0.4448(7) 0.1998(7) 0.1540(4) 0.0382(9) Uani 1 1 d . U . . .
C24 C 0.8897(7) 0.5659(7) 0.2108(5) 0.0377(10) Uani 1 1 d . U . . .
H24 H 0.927277 0.524201 0.158869 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9763(7) 0.6828(7) 0.2651(5) 0.0398(9) Uani 1 1 d . U . . .
C9 C 0.3247(8) 0.2052(7) 0.0867(5) 0.0424(10) Uani 1 1 d . U . . .
C2 C 0.4876(7) 0.0739(7) 0.1687(4) 0.0405(10) Uani 1 1 d . U . . .
C17 C 0.6633(7) 0.3842(7) 0.1753(4) 0.0350(9) Uani 1 1 d . U . . .
C7 C 0.2927(8) -0.0444(7) 0.0548(5) 0.0428(11) Uani 1 1 d . U . . .
H7 H 0.240924 -0.129364 0.020444 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2498(8) 0.0786(7) 0.0393(5) 0.0433(11) Uani 1 1 d . U . . .
H8 H 0.166957 0.077245 -0.004944 0.052 Uiso 1 1 calc R U . . .
C3 C 0.6216(7) 0.0697(7) 0.2397(5) 0.0434(11) Uani 1 1 d . U . . .
H3 H 0.646413 0.164893 0.276467 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4092(7) -0.0460(7) 0.1193(5) 0.0414(11) Uani 1 1 d . U . . .
H6 H 0.436024 -0.132375 0.129781 0.050 Uiso 1 1 calc R U . . .
C10 C 0.2841(8) 0.3404(8) 0.0681(5) 0.0492(12) Uani 1 1 d . U . . .
H10 H 0.341384 0.417637 0.114243 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7652(8) 0.0368(8) 0.2011(5) 0.0527(17) Uani 1 1 d . U . . .
H5A H 0.742507 -0.051902 0.159689 0.079 Uiso 1 1 calc R U . . .
H5B H 0.845571 0.030387 0.247711 0.079 Uiso 1 1 calc R U . . .
H5C H 0.801841 0.110205 0.170287 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5757(8) -0.0279(8) 0.2999(5) 0.0547(17) Uani 1 1 d . U . . .
H4A H 0.487941 0.002119 0.329253 0.082 Uiso 1 1 calc R U . . .
H4B H 0.663782 -0.027121 0.343827 0.082 Uiso 1 1 calc R U . . .
H4C H 0.545722 -0.122003 0.265709 0.082 Uiso 1 1 calc R U . . .
C12 C 0.3239(10) 0.3627(9) -0.0196(6) 0.0680(19) Uani 1 1 d . U . . .
H12B H 0.436307 0.367540 -0.020675 0.102 Uiso 1 1 calc R U . . .
H12A H 0.290691 0.449681 -0.030901 0.102 Uiso 1 1 calc R U . . .
H12C H 0.270737 0.285483 -0.064822 0.102 Uiso 1 1 calc R U . . .
C11 C 0.1132(9) 0.3480(9) 0.0647(6) 0.0708(19) Uani 1 1 d . U . . .
H11A H 0.056391 0.270302 0.021137 0.106 Uiso 1 1 calc R U . . .
H11B H 0.091716 0.435634 0.048409 0.106 Uiso 1 1 calc R U . . .
H11C H 0.079912 0.343070 0.122275 0.106 Uiso 1 1 calc R U . . .
N2 N 0.4743(12) 0.7895(12) 0.5069(7) 0.0381(11) Uani 0.5 1 d . U P A 1
O3 O 0.4127(11) 0.7294(10) 0.5550(7) 0.0515(19) Uani 0.5 1 d . U P A 1
O4 O 0.4616(10) 0.9053(10) 0.4994(6) 0.0425(18) Uani 0.5 1 d . U P A 1
C19A C 0.5657(15) 0.7079(14) 0.4437(9) 0.0365(9) Uani 0.5 1 d . U P A 1
C20A C 0.7159(15) 0.7623(14) 0.4403(9) 0.0358(9) Uani 0.5 1 d . U P A 1
C15 C 0.6965(6) 0.5765(5) 0.3100(3) 0.0340(8) Uani 1 1 d G U . . .
C14B C 0.5628(7) 0.5144(7) 0.3368(5) 0.0362(9) Uani 0.5 1 d G U P A 2
C18B C 0.5148(7) 0.5703(9) 0.4161(5) 0.0366(9) Uani 0.5 1 d G U P A 2
H18B H 0.423425 0.527907 0.434468 0.044 Uiso 0.5 1 calc R U P A 2
C19B C 0.6005(9) 0.6883(10) 0.4687(4) 0.0366(9) Uani 0.5 1 d G U P A 2
H19B H 0.567647 0.726486 0.522882 0.044 Uiso 0.5 1 calc R U P A 2
C20B C 0.7342(8) 0.7504(7) 0.4418(4) 0.0357(9) Uani 0.5 1 d G U P A 2
C21 C 0.7822(5) 0.6945(5) 0.3625(3) 0.0340(8) Uani 1 1 d G U . A .
C14A C 0.5551(15) 0.5220(15) 0.3287(10) 0.0361(9) Uani 0.5 1 d . U P A 1
C18A C 0.4827(15) 0.5902(14) 0.3952(9) 0.0365(9) Uani 0.5 1 d . U P A 1
H18A H 0.381410 0.556618 0.406195 0.044 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C17 1.196(7) . ?
N1 C13 1.368(8) . ?
N1 C1 1.439(8) . ?
N1 C17 1.389(8) . ?
O1 C13 1.261(8) . ?
O6 N3 1.184(7) . ?
N3 O5 1.228(8) . ?
N3 C23 1.492(9) . ?
C29 C29 1.444(12) 2_776 ?
C29 C28 1.432(9) 2_776 ?
C29 C25 1.404(9) . ?
C28 C27 1.375(9) . ?
C28 C22 1.496(9) 2_776 ?
C27 H27 0.9500 . ?
C27 C26 1.362(8) . ?
C16 C24 1.353(9) . ?
C16 C17 1.498(9) . ?
C16 C15 1.420(8) . ?
C22 C23 1.379(9) . ?
C22 C21 1.427(8) . ?
C25 C26 1.376(9) . ?
C25 C20A 1.496(15) . ?
C25 C20B 1.482(8) . ?
C26 H26 0.9500 . ?
C13 C14B 1.524(8) . ?
C13 C14A 1.506(15) . ?
C1 C9 1.427(9) . ?
C1 C2 1.393(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.397(9) . ?
C9 C8 1.390(9) . ?
C9 C10 1.495(9) . ?
C2 C3 1.546(9) . ?
C2 C6 1.362(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(9) . ?
C7 C6 1.367(9) . ?
C8 H8 0.9500 . ?
C3 H3 1.0000 . ?
C3 C5 1.489(10) . ?
C3 C4 1.510(10) . ?
C6 H6 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.494(11) . ?
C10 C11 1.501(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N2 O3 1.170(14) . ?
N2 O4 1.190(13) . ?
N2 C19A 1.512(16) . ?
C19A C20A 1.368(18) . ?
C19A C18A 1.356(17) . ?
C20A C21 1.484(15) . ?
C15 C14B 1.3900 . ?
C15 C21 1.3900 . ?
C15 C14A 1.367(16) . ?
C14B C18B 1.3900 . ?
C18B H18B 0.9500 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9500 . ?
C19B C20B 1.3900 . ?
C20B C21 1.3900 . ?
C14A C18A 1.384(18) . ?
C18A H18A 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
C13 N1 C1 117.2(6) . . ?
C13 N1 C17 124.1(6) . . ?
C17 N1 C1 118.7(5) . . ?
O6 N3 O5 124.9(6) . . ?
O6 N3 C23 120.3(7) . . ?
O5 N3 C23 114.7(6) . . ?
C28 C29 C29 117.6(8) 2_776 2_776 ?
C25 C29 C29 120.0(7) . 2_776 ?
C25 C29 C28 122.4(6) . 2_776 ?
C29 C28 C22 117.1(6) 2_776 2_776 ?
C27 C28 C29 118.8(6) . 2_776 ?
C27 C28 C22 124.1(6) . 2_776 ?
C28 C27 H27 118.9 . . ?
C26 C27 C28 122.2(6) . . ?
C26 C27 H27 118.9 . . ?
C24 C16 C17 119.1(6) . . ?
C24 C16 C15 119.6(6) . . ?
C15 C16 C17 121.3(6) . . ?
C23 C22 C28 124.1(6) . 2_776 ?
C23 C22 C21 116.3(6) . . ?
C21 C22 C28 119.5(5) . 2_776 ?
C29 C25 C20A 119.9(8) . . ?
C29 C25 C20B 117.6(6) . . ?
C26 C25 C29 118.7(6) . . ?
C26 C25 C20A 121.4(8) . . ?
C26 C25 C20B 123.3(6) . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
N1 C13 C14B 118.8(6) . . ?
N1 C13 C14A 117.3(8) . . ?
O1 C13 N1 121.0(6) . . ?
O1 C13 C14B 120.0(6) . . ?
O1 C13 C14A 121.6(8) . . ?
C9 C1 N1 119.3(5) . . ?
C2 C1 N1 119.3(5) . . ?
C2 C1 C9 121.4(6) . . ?
C16 C24 H24 120.1 . . ?
C16 C24 C23 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 N3 123.2(6) . . ?
C22 C23 C24 123.3(6) . . ?
C24 C23 N3 113.0(6) . . ?
C1 C9 C10 121.4(6) . . ?
C8 C9 C1 116.4(6) . . ?
C8 C9 C10 122.3(6) . . ?
C1 C2 C3 120.8(6) . . ?
C6 C2 C1 118.8(6) . . ?
C6 C2 C3 120.3(6) . . ?
O2 C17 N1 121.1(6) . . ?
O2 C17 C16 122.0(6) . . ?
N1 C17 C16 116.7(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(7) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.5(6) . . ?
C7 C8 H8 119.2 . . ?
C2 C3 H3 107.1 . . ?
C5 C3 C2 111.9(6) . . ?
C5 C3 H3 107.1 . . ?
C5 C3 C4 111.2(6) . . ?
C4 C3 C2 112.3(6) . . ?
C4 C3 H3 107.1 . . ?
C2 C6 C7 121.2(6) . . ?
C2 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C9 C10 H10 109.3 . . ?
C9 C10 C11 112.6(7) . . ?
C12 C10 C9 111.7(6) . . ?
C12 C10 H10 109.3 . . ?
C12 C10 C11 104.6(7) . . ?
C11 C10 H10 109.3 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 N2 O4 125.5(12) . . ?
O3 N2 C19A 116.6(11) . . ?
O4 N2 C19A 117.6(12) . . ?
C20A C19A N2 117.5(12) . . ?
C18A C19A N2 113.8(11) . . ?
C18A C19A C20A 128.6(12) . . ?
C19A C20A C25 131.8(12) . . ?
C19A C20A C21 113.1(11) . . ?
C21 C20A C25 115.0(10) . . ?
C14B C15 C16 119.7(5) . . ?
C14B C15 C21 120.0 . . ?
C21 C15 C16 120.1(5) . . ?
C14A C15 C16 118.1(8) . . ?
C14A C15 C21 121.8(8) . . ?
C15 C14B C13 119.0(5) . . ?
C15 C14B C18B 120.0 . . ?
C18B C14B C13 121.0(5) . . ?
C14B C18B H18B 120.0 . . ?
C19B C18B C14B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B C25 117.9(5) . . ?
C19B C20B C21 120.0 . . ?
C21 C20B C25 122.0(5) . . ?
C22 C21 C20A 121.0(7) . . ?
C15 C21 C22 120.5(4) . . ?
C15 C21 C20A 118.3(7) . . ?
C20B C21 C22 119.4(4) . . ?
C20B C21 C15 120.0 . . ?
C15 C14A C13 121.9(11) . . ?
C15 C14A C18A 121.4(12) . . ?
C18A C14A C13 116.7(11) . . ?
C19A C18A C14A 115.7(13) . . ?
C19A C18A H18A 122.2 . . ?
C14A C18A H18A 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C13 C14B C15 7.1(8) . . . . ?
N1 C13 C14B C18B -173.7(5) . . . . ?
N1 C13 C14A C15 -8.0(16) . . . . ?
N1 C13 C14A C18A 171.3(10) . . . . ?
N1 C1 C9 C8 178.7(6) . . . . ?
N1 C1 C9 C10 -0.5(10) . . . . ?
N1 C1 C2 C3 1.5(10) . . . . ?
N1 C1 C2 C6 -178.5(6) . . . . ?
O1 C13 C14B C15 -177.7(5) . . . . ?
O1 C13 C14B C18B 1.5(8) . . . . ?
O1 C13 C14A C15 174.3(10) . . . . ?
O1 C13 C14A C18A -6.4(15) . . . . ?
O6 N3 C23 C22 50.8(9) . . . . ?
O6 N3 C23 C24 -122.0(7) . . . . ?
C29 C29 C25 C26 -11.2(10) 2_776 . . . ?
C29 C29 C25 C20A 167.6(8) 2_776 . . . ?
C29 C29 C25 C20B 176.4(7) 2_776 . . . ?
C29 C28 C27 C26 -6.1(9) 2_776 . . . ?
C29 C25 C26 C27 12.9(9) . . . . ?
C29 C25 C20A C19A -160.1(13) . . . . ?
C29 C25 C20A C21 23.8(14) . . . . ?
C29 C25 C20B C19B -176.0(5) . . . . ?
C29 C25 C20B C21 7.7(8) . . . . ?
C28 C29 C25 C26 170.1(5) 2_776 . . . ?
C28 C29 C25 C20A -11.2(10) 2_776 . . . ?
C28 C29 C25 C20B -2.3(9) 2_776 . . . ?
C28 C27 C26 C25 -4.3(9) . . . . ?
C28 C22 C23 N3 18.0(10) 2_776 . . . ?
C28 C22 C23 C24 -170.0(6) 2_776 . . . ?
C28 C22 C21 C20A -3.0(11) 2_776 . . . ?
C28 C22 C21 C15 171.7(5) 2_776 . . . ?
C28 C22 C21 C20B -11.5(7) 2_776 . . . ?
C16 C24 C23 N3 167.7(6) . . . . ?
C16 C24 C23 C22 -5.1(10) . . . . ?
C16 C15 C14B C13 -6.1(6) . . . . ?
C16 C15 C14B C18B 174.7(5) . . . . ?
C16 C15 C21 C22 2.1(7) . . . . ?
C16 C15 C21 C20A 176.9(8) . . . . ?
C16 C15 C21 C20B -174.7(5) . . . . ?
C16 C15 C14A C13 9.1(16) . . . . ?
C16 C15 C14A C18A -170.2(10) . . . . ?
C22 C28 C27 C26 173.2(5) 2_776 . . . ?
C25 C20A C21 C22 -16.5(15) . . . . ?
C25 C20A C21 C15 168.7(6) . . . . ?
C25 C20B C21 C22 -0.6(7) . . . . ?
C25 C20B C21 C15 176.3(7) . . . . ?
C26 C25 C20A C19A 18.6(19) . . . . ?
C26 C25 C20A C21 -157.5(8) . . . . ?
C26 C25 C20B C19B 12.0(8) . . . . ?
C26 C25 C20B C21 -164.3(5) . . . . ?
C13 N1 C1 C9 88.2(8) . . . . ?
C13 N1 C1 C2 -95.3(7) . . . . ?
C13 N1 C17 O2 -179.1(5) . . . . ?
C13 N1 C17 C16 4.8(8) . . . . ?
C13 C14B C18B C19B -179.2(7) . . . . ?
C13 C14A C18A C19A 176.2(11) . . . . ?
O5 N3 C23 C22 -132.8(7) . . . . ?
O5 N3 C23 C24 54.4(8) . . . . ?
C1 N1 C13 O1 -0.3(9) . . . . ?
C1 N1 C13 C14B 174.9(6) . . . . ?
C1 N1 C13 C14A -178.0(7) . . . . ?
C1 N1 C17 O2 -0.6(8) . . . . ?
C1 N1 C17 C16 -176.7(5) . . . . ?
C1 C9 C8 C7 -1.9(11) . . . . ?
C1 C9 C10 C12 112.9(8) . . . . ?
C1 C9 C10 C11 -129.8(8) . . . . ?
C1 C2 C3 C5 -104.5(8) . . . . ?
C1 C2 C3 C4 129.7(7) . . . . ?
C1 C2 C6 C7 1.4(11) . . . . ?
C24 C16 C17 O2 -1.1(9) . . . . ?
C24 C16 C17 N1 174.9(6) . . . . ?
C24 C16 C15 C14B -173.9(5) . . . . ?
C24 C16 C15 C21 0.7(8) . . . . ?
C24 C16 C15 C14A 178.2(9) . . . . ?
C23 C22 C21 C20A 179.3(8) . . . . ?
C23 C22 C21 C15 -6.1(8) . . . . ?
C23 C22 C21 C20B 170.7(5) . . . . ?
C9 C1 C2 C3 177.9(7) . . . . ?
C9 C1 C2 C6 -2.0(11) . . . . ?
C2 C1 C9 C8 2.2(10) . . . . ?
C2 C1 C9 C10 -177.0(7) . . . . ?
C17 N1 C13 O1 178.3(6) . . . . ?
C17 N1 C13 C14B -6.6(9) . . . . ?
C17 N1 C13 C14A 0.5(10) . . . . ?
C17 N1 C1 C9 -90.4(7) . . . . ?
C17 N1 C1 C2 86.1(8) . . . . ?
C17 C16 C24 C23 -177.9(5) . . . . ?
C17 C16 C15 C14B 4.5(7) . . . . ?
C17 C16 C15 C21 179.2(5) . . . . ?
C17 C16 C15 C14A -3.3(11) . . . . ?
C8 C9 C10 C12 -66.3(9) . . . . ?
C8 C9 C10 C11 51.1(10) . . . . ?
C8 C7 C6 C2 -1.2(11) . . . . ?
C3 C2 C6 C7 -178.5(7) . . . . ?
C6 C2 C3 C5 75.5(9) . . . . ?
C6 C2 C3 C4 -50.4(9) . . . . ?
C6 C7 C8 C9 1.4(11) . . . . ?
C10 C9 C8 C7 177.3(7) . . . . ?
N2 C19A C20A C25 18(2) . . . . ?
N2 C19A C20A C21 -165.7(10) . . . . ?
N2 C19A C18A C14A 171.8(12) . . . . ?
O3 N2 C19A C20A -128.1(14) . . . . ?
O3 N2 C19A C18A 54.0(15) . . . . ?
O4 N2 C19A C20A 57.3(16) . . . . ?
O4 N2 C19A C18A -120.6(13) . . . . ?
C19A C20A C21 C22 166.6(9) . . . . ?
C19A C20A C21 C15 -8.1(16) . . . . ?
C20A C25 C26 C27 -165.8(8) . . . . ?
C20A C19A C18A C14A -6(2) . . . . ?
C15 C16 C24 C23 0.6(9) . . . . ?
C15 C16 C17 O2 -179.6(6) . . . . ?
C15 C16 C17 N1 -3.6(8) . . . . ?
C15 C14B C18B C19B 0.0 . . . . ?
C15 C14A C18A C19A -4.5(19) . . . . ?
C14B C15 C21 C22 176.8(5) . . . . ?
C14B C15 C21 C20B 0.0 . . . . ?
C14B C18B C19B C20B 0.0 . . . . ?
C18B C19B C20B C25 -176.4(7) . . . . ?
C18B C19B C20B C21 0.0 . . . . ?
C19B C20B C21 C22 -176.8(5) . . . . ?
C19B C20B C21 C15 0.0 . . . . ?
C20B C25 C26 C27 -175.1(6) . . . . ?
C21 C22 C23 N3 -164.4(6) . . . . ?
C21 C22 C23 C24 7.7(9) . . . . ?
C21 C15 C14B C13 179.3(7) . . . . ?
C21 C15 C14B C18B 0.0 . . . . ?
C21 C15 C14A C13 -173.5(7) . . . . ?
C21 C15 C14A C18A 7.2(18) . . . . ?
C14A C15 C21 C22 -175.3(9) . . . . ?
C14A C15 C21 C20A -0.5(14) . . . . ?
C18A C19A C20A C25 -164.3(13) . . . . ?
C18A C19A C20A C21 12(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 171.3 46.0 '1 TOLUENE'
2 0.459 0.650 0.167 15.4 0.0 ?
3 0.541 0.350 0.833 15.4 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_original_sample_id TDI_N3
_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_tdi_n4
_database_code_depnum_ccdc_archive 'CCDC 2204228'
loop_
_audit_author_name
_audit_author_address
'Anila M Menon  Deepak Chopra'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H42 N6 O12, 4(C H Cl3)'
_chemical_formula_sum            'C62 H46 Cl12 N6 O12'
_chemical_formula_weight         1492.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4617(15)
_cell_length_b                   12.3933(19)
_cell_length_c                   13.748(2)
_cell_angle_alpha                67.233(10)
_cell_angle_beta                 88.114(11)
_cell_angle_gamma                80.705(10)
_cell_volume                     1621.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5055
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.9141.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.048
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32219
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.607
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4922
_reflns_number_total             9415
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      0.973
_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)+(0.0706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1584
_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. Others
 Sof(Cl4B)=Sof(Cl5B)=Sof(H31A)=Sof(Cl6B)=1-FVAR(1)
 Sof(Cl6A)=Sof(H31)=Sof(Cl5A)=Sof(Cl4A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C3(H3), C30(H30), C31(H31), C31(H31A)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C28(H28), C29(H29), C7(H7), C6(H6), C8(H8)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.02576(6) 0.62028(6) 0.84949(6) 0.0431(2) Uani 1 1 d . . . . .
Cl6A Cl 1.0149(8) 0.1461(12) 0.6361(7) 0.090(3) Uani 0.441(5) 1 d . . P A 1
O2 O 0.39479(15) 0.71274(14) 0.66940(14) 0.0290(4) Uani 1 1 d . . . . .
O1 O 0.82999(15) 0.58432(14) 0.67919(14) 0.0299(4) Uani 1 1 d . . . . .
O6 O 0.16030(15) 0.31970(15) 0.95706(15) 0.0313(4) Uani 1 1 d . . . . .
O4 O 0.90401(16) 0.06389(15) 0.85702(14) 0.0320(4) Uani 1 1 d . . . . .
O5 O 0.10926(15) 0.38723(15) 0.78916(15) 0.0319(4) Uani 1 1 d . . . . .
O3 O 0.98890(15) 0.15896(15) 0.93507(15) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.61319(17) 0.65103(16) 0.67757(15) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.89975(18) 0.14453(17) 0.88792(16) 0.0240(5) Uani 1 1 d . . . . .
Cl4B Cl 0.9585(2) 0.37311(19) 0.5416(3) 0.0834(10) Uani 0.559(5) 1 d . . P A 2
Cl5B Cl 0.8835(3) 0.2369(3) 0.43379(17) 0.0925(13) Uani 0.559(5) 1 d . . P A 2
N3 N 0.18729(18) 0.35545(16) 0.86415(18) 0.0242(5) Uani 1 1 d . . . . .
C26 C 0.5101(2) 0.05911(19) 0.97114(18) 0.0180(5) Uani 1 1 d . . . . .
C15 C 0.5723(2) 0.41497(19) 0.79630(18) 0.0188(5) Uani 1 1 d . . . . .
C27 C 0.4046(2) 0.14740(19) 0.91556(19) 0.0195(5) Uani 1 1 d . . . . .
C14 C 0.6994(2) 0.43971(19) 0.76970(19) 0.0198(5) Uani 1 1 d . . . . .
C23 C 0.3236(2) 0.36861(19) 0.83866(19) 0.0197(5) Uani 1 1 d . . . . .
C21 C 0.5520(2) 0.29735(19) 0.85468(19) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.4223(2) 0.27140(19) 0.87141(18) 0.0183(5) Uani 1 1 d . . . . .
C18 C 0.8030(2) 0.3489(2) 0.80114(19) 0.0214(5) Uani 1 1 d . . . . .
H18 H 0.886335 0.363799 0.781352 0.026 Uiso 1 1 calc R U . . .
C19 C 0.7820(2) 0.23462(19) 0.86284(19) 0.0205(5) Uani 1 1 d . . . . .
C16 C 0.4663(2) 0.50804(19) 0.76126(18) 0.0193(5) Uani 1 1 d . . . . .
C20 C 0.6606(2) 0.20416(19) 0.89595(18) 0.0192(5) Uani 1 1 d . . . . .
C24 C 0.3420(2) 0.4844(2) 0.78367(19) 0.0213(5) Uani 1 1 d . . . . .
H24 H 0.271491 0.545510 0.762095 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6317(2) 0.76796(19) 0.6031(2) 0.0223(5) Uani 1 1 d . . . . .
C17 C 0.4852(2) 0.6314(2) 0.70011(19) 0.0216(5) Uani 1 1 d . . . . .
C28 C 0.7312(2) 0.00472(19) 1.03887(19) 0.0210(5) Uani 1 1 d . . . . .
H28 H 0.809503 0.026745 1.047736 0.025 Uiso 1 1 calc R U . . .
C29 C 0.7115(2) -0.11012(19) 1.09515(19) 0.0203(5) Uani 1 1 d . . . . .
H29 H 0.776698 -0.163900 1.141164 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7219(2) 0.5614(2) 0.70613(19) 0.0226(5) Uani 1 1 d . . . . .
C25 C 0.6373(2) 0.08797(19) 0.96952(19) 0.0199(5) Uani 1 1 d . . . . .
C9 C 0.6733(2) 0.8464(2) 0.6420(2) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.6096(2) 0.7934(2) 0.4974(2) 0.0264(6) Uani 1 1 d . . . . .
C7 C 0.6715(2) 0.9839(2) 0.4603(2) 0.0321(6) Uani 1 1 d . . . . .
H7 H 0.684775 1.057643 0.411524 0.038 Uiso 1 1 calc R U . . .
C10 C 0.6944(2) 0.8145(2) 0.7583(2) 0.0317(6) Uani 1 1 d . . . . .
H10 H 0.734877 0.731003 0.789327 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6304(2) 0.9046(2) 0.4258(2) 0.0315(6) Uani 1 1 d . . . . .
H6 H 0.616241 0.925140 0.353980 0.038 Uiso 1 1 calc R U . . .
C8 C 0.6932(2) 0.9556(2) 0.5658(2) 0.0305(6) Uani 1 1 d . . . . .
H8 H 0.721952 1.010447 0.587182 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5674(3) 0.7052(2) 0.4577(2) 0.0355(7) Uani 1 1 d . . . . .
H3 H 0.544618 0.639001 0.519359 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4484(3) 0.7574(3) 0.3844(3) 0.0476(8) Uani 1 1 d . . . . .
H4A H 0.379584 0.788133 0.419194 0.071 Uiso 1 1 calc R U . . .
H4B H 0.421601 0.696800 0.366332 0.071 Uiso 1 1 calc R U . . .
H4C H 0.468706 0.820260 0.321432 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5656(3) 0.8261(3) 0.8134(2) 0.0454(8) Uani 1 1 d . . . . .
H12A H 0.527507 0.908202 0.789828 0.068 Uiso 1 1 calc R U . . .
H12B H 0.581306 0.794333 0.888369 0.068 Uiso 1 1 calc R U . . .
H12C H 0.507473 0.782988 0.796253 0.068 Uiso 1 1 calc R U . . .
C11 C 0.7849(3) 0.8869(3) 0.7830(3) 0.0493(8) Uani 1 1 d . . . . .
H11A H 0.864481 0.881968 0.746957 0.074 Uiso 1 1 calc R U . . .
H11B H 0.802997 0.855825 0.857692 0.074 Uiso 1 1 calc R U . . .
H11C H 0.744068 0.968226 0.759820 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6803(3) 0.6553(3) 0.4065(3) 0.0578(9) Uani 1 1 d . . . . .
H5A H 0.705537 0.718158 0.345793 0.087 Uiso 1 1 calc R U . . .
H5B H 0.654387 0.596649 0.385073 0.087 Uiso 1 1 calc R U . . .
H5C H 0.752208 0.619480 0.456213 0.087 Uiso 1 1 calc R U . . .
C30 C 0.1165(3) 0.6718(3) 0.9229(3) 0.0493(9) Uani 1 1 d . . . . .
H30 H 0.061045 0.688039 0.976121 0.059 Uiso 1 1 calc R U . . .
C31 C 1.0029(3) 0.2391(3) 0.5084(3) 0.0560(9) Uani 1 1 d . . . . .
H31 H 1.090064 0.253524 0.484353 0.067 Uiso 0.441(5) 1 calc R U P A 1
H31A H 1.085006 0.241113 0.471850 0.067 Uiso 0.559(5) 1 calc R U P A 2
Cl5A Cl 0.9403(3) 0.1551(4) 0.4356(2) 0.0791(11) Uani 0.441(5) 1 d . . P A 1
Cl4A Cl 0.9039(3) 0.3702(2) 0.4693(3) 0.0846(15) Uani 0.441(5) 1 d . . P A 1
Cl6B Cl 1.0186(5) 0.1238(9) 0.6329(6) 0.0784(17) Uani 0.559(5) 1 d . . P A 2
Cl1 Cl 0.16960(9) 0.80421(9) 0.83994(8) 0.0694(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25009(8) 0.56354(9) 0.98793(8) 0.0686(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C30 1.757(3) . ?
Cl6A C31 1.682(10) . ?
O2 C17 1.216(3) . ?
O1 C13 1.221(2) . ?
O6 N3 1.219(2) . ?
O4 N2 1.222(2) . ?
O5 N3 1.234(3) . ?
O3 N2 1.227(2) . ?
N1 C1 1.454(3) . ?
N1 C17 1.403(3) . ?
N1 C13 1.402(3) . ?
N2 C19 1.472(3) . ?
Cl4B C31 1.872(4) . ?
Cl5B C31 1.652(4) . ?
N3 C23 1.477(3) . ?
C26 C26 1.418(4) 2_657 ?
C26 C27 1.420(3) . ?
C26 C25 1.430(3) . ?
C15 C14 1.417(3) . ?
C15 C21 1.413(3) . ?
C15 C16 1.409(3) . ?
C27 C22 1.458(3) . ?
C27 C29 1.399(3) 2_657 ?
C14 C18 1.375(3) . ?
C14 C13 1.475(3) . ?
C23 C22 1.389(3) . ?
C23 C24 1.381(3) . ?
C21 C22 1.436(3) . ?
C21 C20 1.435(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C19 C20 1.395(3) . ?
C16 C24 1.378(3) . ?
C16 C17 1.475(3) . ?
C20 C25 1.458(3) . ?
C24 H24 0.9300 . ?
C1 C9 1.406(3) . ?
C1 C2 1.380(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.378(3) . ?
C28 C25 1.383(3) . ?
C29 H29 0.9300 . ?
C9 C10 1.506(4) . ?
C9 C8 1.397(3) . ?
C2 C6 1.395(3) . ?
C2 C3 1.524(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.374(3) . ?
C7 C8 1.372(4) . ?
C10 H10 0.9800 . ?
C10 C12 1.537(4) . ?
C10 C11 1.533(3) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C3 H3 0.9800 . ?
C3 C4 1.517(4) . ?
C3 C5 1.523(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C30 H30 0.9800 . ?
C30 Cl1 1.763(3) . ?
C30 Cl3 1.760(4) . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 Cl5A 1.893(4) . ?
C31 Cl4A 1.678(4) . ?
C31 Cl6B 1.746(9) . ?

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
C17 N1 C1 117.20(19) . . ?
C13 N1 C1 117.32(17) . . ?
C13 N1 C17 124.41(18) . . ?
O4 N2 O3 124.7(2) . . ?
O4 N2 C19 118.22(19) . . ?
O3 N2 C19 117.00(18) . . ?
O6 N3 O5 125.52(19) . . ?
O6 N3 C23 117.4(2) . . ?
O5 N3 C23 117.0(2) . . ?
C26 C26 C27 120.0(2) 2_657 . ?
C26 C26 C25 119.3(3) 2_657 . ?
C27 C26 C25 120.69(19) . . ?
C21 C15 C14 120.2(2) . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 C21 120.34(19) . . ?
C26 C27 C22 119.06(19) . . ?
C29 C27 C26 117.76(19) 2_657 . ?
C29 C27 C22 123.2(2) 2_657 . ?
C15 C14 C13 120.9(2) . . ?
C18 C14 C15 119.8(2) . . ?
C18 C14 C13 119.31(18) . . ?
C22 C23 N3 121.38(18) . . ?
C24 C23 N3 113.94(19) . . ?
C24 C23 C22 124.64(19) . . ?
C15 C21 C22 119.7(2) . . ?
C15 C21 C20 120.08(18) . . ?
C20 C21 C22 120.20(19) . . ?
C23 C22 C27 125.68(19) . . ?
C23 C22 C21 116.01(19) . . ?
C21 C22 C27 118.23(19) . . ?
C14 C18 H18 120.4 . . ?
C14 C18 C19 119.29(19) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 N2 114.16(18) . . ?
C18 C19 C20 124.2(2) . . ?
C20 C19 N2 121.55(19) . . ?
C15 C16 C17 121.28(19) . . ?
C24 C16 C15 119.9(2) . . ?
C24 C16 C17 118.8(2) . . ?
C21 C20 C25 118.75(18) . . ?
C19 C20 C21 115.9(2) . . ?
C19 C20 C25 125.3(2) . . ?
C23 C24 H24 120.5 . . ?
C16 C24 C23 119.0(2) . . ?
C16 C24 H24 120.5 . . ?
C9 C1 N1 118.6(2) . . ?
C2 C1 N1 117.11(19) . . ?
C2 C1 C9 124.2(2) . . ?
O2 C17 N1 121.0(2) . . ?
O2 C17 C16 122.13(19) . . ?
N1 C17 C16 116.9(2) . . ?
C29 C28 H28 119.2 . . ?
C29 C28 C25 121.5(2) . . ?
C25 C28 H28 119.2 . . ?
C27 C29 H29 119.3 2_657 . ?
C28 C29 C27 121.3(2) . 2_657 ?
C28 C29 H29 119.3 . . ?
O1 C13 N1 120.8(2) . . ?
O1 C13 C14 122.1(2) . . ?
N1 C13 C14 117.03(18) . . ?
C26 C25 C20 118.3(2) . . ?
C28 C25 C26 118.2(2) . . ?
C28 C25 C20 123.50(19) . . ?
C1 C9 C10 121.9(2) . . ?
C8 C9 C1 115.6(2) . . ?
C8 C9 C10 122.5(2) . . ?
C1 C2 C6 117.1(2) . . ?
C1 C2 C3 122.9(2) . . ?
C6 C2 C3 120.0(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C9 C10 H10 107.4 . . ?
C9 C10 C12 111.7(2) . . ?
C9 C10 C11 113.6(2) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 109.2(2) . . ?
C2 C6 H6 119.6 . . ?
C7 C6 C2 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.6(2) . . ?
C7 C8 H8 119.2 . . ?
C2 C3 H3 107.3 . . ?
C4 C3 C2 112.7(2) . . ?
C4 C3 H3 107.3 . . ?
C4 C3 C5 111.8(2) . . ?
C5 C3 C2 110.0(2) . . ?
C5 C3 H3 107.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Cl2 C30 H30 108.6 . . ?
Cl2 C30 Cl1 110.28(19) . . ?
Cl2 C30 Cl3 110.48(16) . . ?
Cl1 C30 H30 108.6 . . ?
Cl3 C30 H30 108.6 . . ?
Cl3 C30 Cl1 110.21(15) . . ?
Cl6A C31 H31 108.3 . . ?
Cl6A C31 Cl5A 105.3(5) . . ?
Cl4B C31 H31A 111.0 . . ?
Cl5B C31 Cl4B 107.6(2) . . ?
Cl5B C31 H31A 111.0 . . ?
Cl5B C31 Cl6B 113.7(3) . . ?
Cl5A C31 H31 108.3 . . ?
Cl4A C31 Cl6A 120.7(5) . . ?
Cl4A C31 H31 108.3 . . ?
Cl4A C31 Cl5A 105.3(2) . . ?
Cl6B C31 Cl4B 102.3(4) . . ?
Cl6B C31 H31A 111.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 N3 C23 C22 63.6(3) . . . . ?
O6 N3 C23 C24 -114.5(2) . . . . ?
O4 N2 C19 C18 -118.5(2) . . . . ?
O4 N2 C19 C20 59.2(3) . . . . ?
O5 N3 C23 C22 -119.9(2) . . . . ?
O5 N3 C23 C24 62.0(3) . . . . ?
O3 N2 C19 C18 58.7(3) . . . . ?
O3 N2 C19 C20 -123.6(2) . . . . ?
N1 C1 C9 C10 -2.3(3) . . . . ?
N1 C1 C9 C8 177.92(19) . . . . ?
N1 C1 C2 C6 -178.5(2) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
N2 C19 C20 C21 -172.0(2) . . . . ?
N2 C19 C20 C25 9.4(4) . . . . ?
N3 C23 C22 C27 11.7(4) . . . . ?
N3 C23 C22 C21 -171.6(2) . . . . ?
N3 C23 C24 C16 176.1(2) . . . . ?
C26 C26 C27 C22 170.0(2) 2_657 . . . ?
C26 C26 C27 C29 -10.8(4) 2_657 . . 2_657 ?
C26 C26 C25 C20 169.8(2) 2_657 . . . ?
C26 C26 C25 C28 -11.1(4) 2_657 . . . ?
C26 C27 C22 C23 -163.2(2) . . . . ?
C26 C27 C22 C21 20.2(3) . . . . ?
C15 C14 C18 C19 -2.9(3) . . . . ?
C15 C14 C13 O1 -177.5(2) . . . . ?
C15 C14 C13 N1 2.6(3) . . . . ?
C15 C21 C22 C27 169.5(2) . . . . ?
C15 C21 C22 C23 -7.4(3) . . . . ?
C15 C21 C20 C19 -8.3(3) . . . . ?
C15 C21 C20 C25 170.4(2) . . . . ?
C15 C16 C24 C23 -1.3(3) . . . . ?
C15 C16 C17 O2 -179.9(2) . . . . ?
C15 C16 C17 N1 0.8(3) . . . . ?
C27 C26 C25 C20 -10.1(3) . . . . ?
C27 C26 C25 C28 169.0(2) . . . . ?
C14 C15 C21 C22 -173.3(2) . . . . ?
C14 C15 C21 C20 6.0(3) . . . . ?
C14 C15 C16 C24 177.8(2) . . . . ?
C14 C15 C16 C17 -1.9(3) . . . . ?
C14 C18 C19 N2 177.7(2) . . . . ?
C14 C18 C19 C20 0.2(4) . . . . ?
C21 C15 C14 C18 -0.2(3) . . . . ?
C21 C15 C14 C13 178.2(2) . . . . ?
C21 C15 C16 C24 -0.2(3) . . . . ?
C21 C15 C16 C17 -179.9(2) . . . . ?
C21 C20 C25 C26 20.4(3) . . . . ?
C21 C20 C25 C28 -158.7(2) . . . . ?
C22 C23 C24 C16 -1.9(4) . . . . ?
C22 C21 C20 C19 171.0(2) . . . . ?
C22 C21 C20 C25 -10.3(3) . . . . ?
C18 C14 C13 O1 0.9(4) . . . . ?
C18 C14 C13 N1 -179.0(2) . . . . ?
C18 C19 C20 C21 5.4(3) . . . . ?
C18 C19 C20 C25 -173.2(2) . . . . ?
C19 C20 C25 C26 -161.1(2) . . . . ?
C19 C20 C25 C28 19.8(4) . . . . ?
C16 C15 C14 C18 -178.2(2) . . . . ?
C16 C15 C14 C13 0.1(3) . . . . ?
C16 C15 C21 C22 4.7(3) . . . . ?
C16 C15 C21 C20 -176.0(2) . . . . ?
C20 C21 C22 C27 -9.8(3) . . . . ?
C20 C21 C22 C23 173.3(2) . . . . ?
C24 C23 C22 C27 -170.4(2) . . . . ?
C24 C23 C22 C21 6.3(3) . . . . ?
C24 C16 C17 O2 0.4(3) . . . . ?
C24 C16 C17 N1 -178.9(2) . . . . ?
C1 N1 C17 O2 -9.3(3) . . . . ?
C1 N1 C17 C16 170.06(19) . . . . ?
C1 N1 C13 O1 8.4(3) . . . . ?
C1 N1 C13 C14 -171.7(2) . . . . ?
C1 C9 C10 C12 -77.7(3) . . . . ?
C1 C9 C10 C11 158.4(2) . . . . ?
C1 C9 C8 C7 0.9(3) . . . . ?
C1 C2 C6 C7 0.2(4) . . . . ?
C1 C2 C3 C4 128.4(3) . . . . ?
C1 C2 C3 C5 -106.0(3) . . . . ?
C17 N1 C1 C9 105.1(2) . . . . ?
C17 N1 C1 C2 -76.3(3) . . . . ?
C17 N1 C13 O1 176.2(2) . . . . ?
C17 N1 C13 C14 -3.9(3) . . . . ?
C17 C16 C24 C23 178.4(2) . . . . ?
C29 C27 C22 C23 17.7(4) 2_657 . . . ?
C29 C27 C22 C21 -159.0(2) 2_657 . . . ?
C29 C28 C25 C26 11.2(3) . . . . ?
C29 C28 C25 C20 -169.7(2) . . . . ?
C13 N1 C1 C9 -86.2(3) . . . . ?
C13 N1 C1 C2 92.4(3) . . . . ?
C13 N1 C17 O2 -177.1(2) . . . . ?
C13 N1 C17 C16 2.2(3) . . . . ?
C13 C14 C18 C19 178.7(2) . . . . ?
C25 C26 C27 C22 -10.1(3) . . . . ?
C25 C26 C27 C29 169.1(2) . . . 2_657 ?
C25 C28 C29 C27 0.0(3) . . . 2_657 ?
C9 C1 C2 C6 0.0(3) . . . . ?
C9 C1 C2 C3 178.6(2) . . . . ?
C2 C1 C9 C10 179.3(2) . . . . ?
C2 C1 C9 C8 -0.5(3) . . . . ?
C10 C9 C8 C7 -178.9(2) . . . . ?
C6 C2 C3 C4 -53.0(3) . . . . ?
C6 C2 C3 C5 72.5(3) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C8 C9 C10 C12 102.1(3) . . . . ?
C8 C9 C10 C11 -21.9(3) . . . . ?
C8 C7 C6 C2 0.1(4) . . . . ?
C3 C2 C6 C7 -178.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tdi_n2_ii
_database_code_depnum_ccdc_archive 'CCDC 2204225'
loop_
_audit_author_name
_audit_author_address
'Anila M Menon  Deepak Chopra'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H44 N4 O8'
_chemical_formula_sum            'C58 H44 N4 O8'
_chemical_formula_weight         924.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   26.736(3)
_cell_length_b                   16.294(2)
_cell_length_c                   14.3851(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.589(5)
_cell_angle_gamma                90
_cell_volume                     5698.4(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.6052
_exptl_absorpt_correction_T_min  0.2049
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1583 before and 0.0905 after correction.
The Ratio of minimum to maximum transmission is 0.3386.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.403
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            91148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5386
_reflns_number_total             7360
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.114
_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)+(0.1349P)²+11.5096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2464
_refine_ls_wR_factor_ref         0.2585
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Others
 Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C10B)=Sof(H10B)=1-FVAR(1)
 Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C10A(H10A), C10B(H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C26(H26), C27(H27), C6(H6), C18(H18), C7(H7), C8(H8)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C),
 C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.17576(6) 0.45864(10) 0.12247(13) 0.0279(4) Uani 1 1 d . U . . .
O1 O 0.20643(7) 0.73115(10) 0.18957(16) 0.0366(5) Uani 1 1 d . U . . .
N1 N 0.19147(7) 0.59527(11) 0.15224(15) 0.0229(4) Uani 1 1 d . U . . .
O3 O 0.40890(8) 0.81673(12) 0.3810(2) 0.0541(7) Uani 1 1 d . U . . .
O4 O 0.42306(8) 0.76430(14) 0.52756(18) 0.0522(6) Uani 1 1 d . U . . .
N2 N 0.40418(8) 0.76218(13) 0.4347(2) 0.0378(5) Uani 1 1 d . U . . .
C15 C 0.30176(8) 0.56167(13) 0.28723(17) 0.0209(4) Uani 1 1 d . U . . .
C21 C 0.35810(8) 0.54523(13) 0.35090(17) 0.0215(4) Uani 1 1 d . U . . .
C16 C 0.26541(8) 0.49624(13) 0.23919(17) 0.0214(4) Uani 1 1 d . U . . .
C25 C 0.45447(8) 0.59265(13) 0.44711(19) 0.0236(4) Uani 1 1 d . U . . .
C28 C 0.56730(8) 0.55593(13) 0.56097(18) 0.0220(4) Uani 1 1 d . U . . .
C22 C 0.37573(8) 0.46213(13) 0.36974(18) 0.0223(4) Uani 1 1 d . U . . .
C17 C 0.20758(8) 0.51279(13) 0.16749(17) 0.0216(4) Uani 1 1 d . U . . .
C29 C 0.52842(8) 0.49054(13) 0.52828(17) 0.0210(4) Uani 1 1 d . U . . .
C20 C 0.39552(8) 0.61106(13) 0.39527(18) 0.0233(4) Uani 1 1 d . U . . .
C1 C 0.13822(9) 0.61412(14) 0.07003(18) 0.0260(4) Uani 1 1 d . U . . .
C13 C 0.22440(8) 0.66173(14) 0.20418(19) 0.0253(4) Uani 1 1 d . U . . .
C24 C 0.28437(9) 0.41692(13) 0.25621(18) 0.0241(4) Uani 1 1 d . U . . .
H24 H 0.260012 0.373121 0.223027 0.029 Uiso 1 1 calc R U . . .
C23 C 0.33872(9) 0.39972(13) 0.32130(19) 0.0248(4) Uani 1 1 d . U . . .
H23 H 0.350707 0.344259 0.332800 0.030 Uiso 1 1 calc R U . . .
C2 C 0.09163(9) 0.61449(14) 0.08913(19) 0.0277(4) Uani 1 1 d . U . . .
C14 C 0.28211(8) 0.64295(13) 0.27272(19) 0.0250(4) Uani 1 1 d . U . . .
C26 C 0.49483(9) 0.65265(14) 0.47017(19) 0.0269(5) Uani 1 1 d . U . . .
H26 H 0.484354 0.707165 0.446747 0.032 Uiso 1 1 calc R U . . .
C19 C 0.37231(9) 0.68923(14) 0.3831(2) 0.0299(5) Uani 1 1 d . U . . .
C27 C 0.54998(9) 0.63485(13) 0.52650(19) 0.0263(4) Uani 1 1 d . U . . .
H27 H 0.576428 0.677532 0.541795 0.032 Uiso 1 1 calc R U . . .
C6 C 0.04132(10) 0.62942(16) 0.0058(2) 0.0342(5) Uani 1 1 d . U . . .
H6 H 0.008409 0.628758 0.015920 0.041 Uiso 1 1 calc R U . . .
C18 C 0.31722(9) 0.70623(14) 0.3224(2) 0.0301(5) Uani 1 1 d . U . . .
H18 H 0.303960 0.761005 0.315342 0.036 Uiso 1 1 calc R U . . .
C3 C 0.09283(10) 0.60018(16) 0.1930(2) 0.0337(5) Uani 1 1 d . U . . .
H3 H 0.131791 0.589203 0.241656 0.040 Uiso 1 1 calc R U . . .
C7 C 0.03841(11) 0.64479(16) -0.0890(2) 0.0394(6) Uani 1 1 d . U . . .
H7 H 0.003739 0.654861 -0.144088 0.047 Uiso 1 1 calc R U . . .
C9 C 0.13697(11) 0.62989(17) -0.0259(2) 0.0366(5) Uani 1 1 d . U . . .
C8 C 0.08555(12) 0.64587(18) -0.1059(2) 0.0411(6) Uani 1 1 d . U . . .
H8 H 0.083148 0.657554 -0.172316 0.049 Uiso 1 1 calc R U . . .
C5 C 0.05824(12) 0.5257(2) 0.1940(3) 0.0476(7) Uani 1 1 d . U . . .
H5A H 0.019329 0.537153 0.151747 0.071 Uiso 1 1 calc R U . . .
H5B H 0.063397 0.514396 0.264346 0.071 Uiso 1 1 calc R U . . .
H5C H 0.069832 0.477890 0.166619 0.071 Uiso 1 1 calc R U . . .
C4 C 0.07315(14) 0.6764(2) 0.2304(3) 0.0509(8) Uani 1 1 d . U . . .
H4A H 0.097364 0.722809 0.234713 0.076 Uiso 1 1 calc R U . . .
H4B H 0.074036 0.665629 0.298079 0.076 Uiso 1 1 calc R U . . .
H4C H 0.035457 0.689666 0.182313 0.076 Uiso 1 1 calc R U . . .
C10A C 0.1919(2) 0.6185(4) -0.0436(5) 0.0413(8) Uani 0.602(5) 1 d . U P A 1
H10A H 0.223289 0.624288 0.025084 0.050 Uiso 0.602(5) 1 calc R U P A 1
C11A C 0.1984(2) 0.5362(4) -0.0838(4) 0.0478(10) Uani 0.602(5) 1 d . U P A 1
H11A H 0.192262 0.492914 -0.042356 0.072 Uiso 0.602(5) 1 calc R U P A 1
H11B H 0.235627 0.531227 -0.080385 0.072 Uiso 0.602(5) 1 calc R U P A 1
H11C H 0.171482 0.530630 -0.154957 0.072 Uiso 0.602(5) 1 calc R U P A 1
C12A C 0.1975(2) 0.6889(4) -0.1095(5) 0.0550(11) Uani 0.602(5) 1 d . U P A 1
H12A H 0.181272 0.672381 -0.181528 0.082 Uiso 0.602(5) 1 calc R U P A 1
H12B H 0.236491 0.701850 -0.088296 0.082 Uiso 0.602(5) 1 calc R U P A 1
H12C H 0.178268 0.737515 -0.100739 0.082 Uiso 0.602(5) 1 calc R U P A 1
C11B C 0.1795(3) 0.5880(6) -0.1328(7) 0.0512(12) Uani 0.398(5) 1 d . U P A 2
H11D H 0.170752 0.533339 -0.115306 0.077 Uiso 0.398(5) 1 calc R U P A 2
H11E H 0.214949 0.586112 -0.137904 0.077 Uiso 0.398(5) 1 calc R U P A 2
H11F H 0.150716 0.605272 -0.198558 0.077 Uiso 0.398(5) 1 calc R U P A 2
C12B C 0.1860(4) 0.7359(6) -0.0789(7) 0.0519(14) Uani 0.398(5) 1 d . U P A 2
H12D H 0.158276 0.746216 -0.148320 0.078 Uiso 0.398(5) 1 calc R U P A 2
H12E H 0.222710 0.747123 -0.075762 0.078 Uiso 0.398(5) 1 calc R U P A 2
H12F H 0.179215 0.771801 -0.030715 0.078 Uiso 0.398(5) 1 calc R U P A 2
C10B C 0.1829(4) 0.6482(6) -0.0511(7) 0.0429(9) Uani 0.398(5) 1 d . U P A 2
H10B H 0.217294 0.635785 0.010897 0.051 Uiso 0.398(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C17 1.210(3) . ?
O1 C13 1.213(3) . ?
N1 C17 1.400(3) . ?
N1 C1 1.456(3) . ?
N1 C13 1.399(3) . ?
O3 N2 1.218(3) . ?
O4 N2 1.216(3) . ?
N2 C19 1.471(3) . ?
C15 C21 1.425(3) . ?
C15 C16 1.414(3) . ?
C15 C14 1.408(3) . ?
C21 C22 1.422(3) . ?
C21 C20 1.424(3) . ?
C16 C17 1.483(3) . ?
C16 C24 1.373(3) . ?
C25 C29 1.427(3) 5_666 ?
C25 C20 1.467(3) . ?
C25 C26 1.390(3) . ?
C28 C22 1.462(3) 5_666 ?
C28 C29 1.425(3) . ?
C28 C27 1.387(3) . ?
C22 C23 1.387(3) . ?
C29 C29 1.428(4) 5_666 ?
C20 C19 1.396(3) . ?
C1 C2 1.383(3) . ?
C1 C9 1.391(4) . ?
C13 C14 1.477(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.391(3) . ?
C23 H23 0.9500 . ?
C2 C6 1.401(3) . ?
C2 C3 1.499(4) . ?
C14 C18 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C19 C18 1.392(3) . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.357(4) . ?
C18 H18 0.9500 . ?
C3 H3 1.0000 . ?
C3 C5 1.529(4) . ?
C3 C4 1.532(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(5) . ?
C9 C8 1.402(4) . ?
C9 C10A 1.601(7) . ?
C9 C10B 1.447(10) . ?
C8 H8 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.499(8) . ?
C10A C12A 1.536(9) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11B C10B 1.506(13) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C12B C10B 1.496(13) . ?
C10B H10B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 N1 C1 117.57(17) . . ?
C13 N1 C17 125.08(18) . . ?
C13 N1 C1 117.12(18) . . ?
O3 N2 C19 117.4(2) . . ?
O4 N2 O3 124.8(2) . . ?
O4 N2 C19 117.8(2) . . ?
C16 C15 C21 120.00(19) . . ?
C14 C15 C21 120.09(19) . . ?
C14 C15 C16 119.90(18) . . ?
C22 C21 C15 118.63(18) . . ?
C22 C21 C20 121.09(18) . . ?
C20 C21 C15 120.27(19) . . ?
C15 C16 C17 120.55(19) . . ?
C24 C16 C15 119.67(19) . . ?
C24 C16 C17 119.73(19) . . ?
C29 C25 C20 119.07(18) 5_666 . ?
C26 C25 C29 118.16(18) . 5_666 ?
C26 C25 C20 122.7(2) . . ?
C29 C28 C22 118.99(19) . 5_666 ?
C27 C28 C22 121.91(18) . 5_666 ?
C27 C28 C29 119.10(18) . . ?
C21 C22 C28 119.36(18) . 5_666 ?
C23 C22 C21 119.44(19) . . ?
C23 C22 C28 121.20(19) . 5_666 ?
O2 C17 N1 120.94(19) . . ?
O2 C17 C16 122.5(2) . . ?
N1 C17 C16 116.56(17) . . ?
C25 C29 C29 120.1(2) 5_666 5_666 ?
C28 C29 C25 120.92(18) . 5_666 ?
C28 C29 C29 118.9(2) . 5_666 ?
C21 C20 C25 118.67(19) . . ?
C19 C20 C21 116.00(18) . . ?
C19 C20 C25 125.31(19) . . ?
C2 C1 N1 119.8(2) . . ?
C2 C1 C9 123.0(2) . . ?
C9 C1 N1 117.2(2) . . ?
O1 C13 N1 120.89(19) . . ?
O1 C13 C14 122.52(19) . . ?
N1 C13 C14 116.53(19) . . ?
C16 C24 H24 119.5 . . ?
C16 C24 C23 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C1 C2 C6 117.0(2) . . ?
C1 C2 C3 123.4(2) . . ?
C6 C2 C3 119.6(2) . . ?
C15 C14 C13 121.04(19) . . ?
C18 C14 C15 119.71(19) . . ?
C18 C14 C13 119.2(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C20 C19 N2 122.69(19) . . ?
C18 C19 N2 113.28(19) . . ?
C18 C19 C20 124.0(2) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C2 C6 H6 119.2 . . ?
C7 C6 C2 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C14 C18 C19 119.4(2) . . ?
C14 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C2 C3 H3 108.0 . . ?
C2 C3 C5 111.8(2) . . ?
C2 C3 C4 110.8(2) . . ?
C5 C3 H3 108.0 . . ?
C5 C3 C4 110.0(3) . . ?
C4 C3 H3 108.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C1 C9 C8 117.3(3) . . ?
C1 C9 C10A 119.4(3) . . ?
C1 C9 C10B 127.8(4) . . ?
C8 C9 C10A 122.8(3) . . ?
C8 C9 C10B 113.6(4) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10A H10A 106.3 . . ?
C11A C10A C9 115.2(4) . . ?
C11A C10A H10A 106.3 . . ?
C11A C10A C12A 111.9(5) . . ?
C12A C10A C9 110.0(5) . . ?
C12A C10A H10A 106.3 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10B C12B H12D 109.5 . . ?
C10B C12B H12E 109.5 . . ?
C10B C12B H12F 109.5 . . ?
C9 C10B C11B 106.3(7) . . ?
C9 C10B C12B 114.3(8) . . ?
C9 C10B H10B 107.3 . . ?
C11B C10B H10B 107.3 . . ?
C12B C10B C11B 113.9(9) . . ?
C12B C10B H10B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C13 C14 C15 -179.4(3) . . . . ?
O1 C13 C14 C18 0.0(4) . . . . ?
N1 C1 C2 C6 -177.2(2) . . . . ?
N1 C1 C2 C3 3.0(3) . . . . ?
N1 C1 C9 C8 178.3(2) . . . . ?
N1 C1 C9 C10A 5.7(4) . . . . ?
N1 C1 C9 C10B -15.2(6) . . . . ?
N1 C13 C14 C15 -2.4(4) . . . . ?
N1 C13 C14 C18 177.1(2) . . . . ?
O3 N2 C19 C20 117.0(3) . . . . ?
O3 N2 C19 C18 -63.6(3) . . . . ?
O4 N2 C19 C20 -64.2(4) . . . . ?
O4 N2 C19 C18 115.2(3) . . . . ?
N2 C19 C18 C14 -177.5(3) . . . . ?
C15 C21 C22 C28 -176.9(2) . . . 5_666 ?
C15 C21 C22 C23 3.7(3) . . . . ?
C15 C21 C20 C25 -170.7(2) . . . . ?
C15 C21 C20 C19 7.8(4) . . . . ?
C15 C16 C17 O2 177.6(2) . . . . ?
C15 C16 C17 N1 -1.1(3) . . . . ?
C15 C16 C24 C23 1.0(4) . . . . ?
C15 C14 C18 C19 2.7(4) . . . . ?
C21 C15 C16 C17 -176.0(2) . . . . ?
C21 C15 C16 C24 1.6(3) . . . . ?
C21 C15 C14 C13 177.8(2) . . . . ?
C21 C15 C14 C18 -1.7(4) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C21 C20 C19 N2 172.3(2) . . . . ?
C21 C20 C19 C18 -7.1(4) . . . . ?
C16 C15 C21 C22 -3.9(3) . . . . ?
C16 C15 C21 C20 176.8(2) . . . . ?
C16 C15 C14 C13 -2.7(4) . . . . ?
C16 C15 C14 C18 177.8(2) . . . . ?
C16 C24 C23 C22 -1.1(4) . . . . ?
C25 C20 C19 N2 -9.3(4) . . . . ?
C25 C20 C19 C18 171.3(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C28 C22 C23 C24 179.3(2) 5_666 . . . ?
C22 C21 C20 C25 9.9(4) . . . . ?
C22 C21 C20 C19 -171.5(2) . . . . ?
C22 C28 C29 C25 -7.0(3) 5_666 . . 5_666 ?
C22 C28 C29 C29 171.9(3) 5_666 . . 5_666 ?
C22 C28 C27 C26 -172.7(2) 5_666 . . . ?
C17 N1 C1 C2 89.0(3) . . . . ?
C17 N1 C1 C9 -90.0(3) . . . . ?
C17 N1 C13 O1 -176.7(2) . . . . ?
C17 N1 C13 C14 6.2(4) . . . . ?
C17 C16 C24 C23 178.6(2) . . . . ?
C29 C25 C20 C21 -13.9(4) 5_666 . . . ?
C29 C25 C20 C19 167.7(3) 5_666 . . . ?
C29 C25 C26 C27 -7.8(4) 5_666 . . . ?
C29 C28 C27 C26 7.0(4) . . . . ?
C20 C21 C22 C28 2.5(4) . . . 5_666 ?
C20 C21 C22 C23 -176.9(2) . . . . ?
C20 C25 C26 C27 174.7(2) . . . . ?
C20 C19 C18 C14 1.9(5) . . . . ?
C1 N1 C17 O2 -8.8(3) . . . . ?
C1 N1 C17 C16 169.9(2) . . . . ?
C1 N1 C13 O1 8.9(4) . . . . ?
C1 N1 C13 C14 -168.2(2) . . . . ?
C1 C2 C6 C7 -1.5(4) . . . . ?
C1 C2 C3 C5 -120.4(3) . . . . ?
C1 C2 C3 C4 116.4(3) . . . . ?
C1 C9 C8 C7 -0.8(4) . . . . ?
C1 C9 C10A C11A 93.6(5) . . . . ?
C1 C9 C10A C12A -138.7(4) . . . . ?
C1 C9 C10B C11B 126.6(6) . . . . ?
C1 C9 C10B C12B -106.8(7) . . . . ?
C13 N1 C17 O2 176.8(2) . . . . ?
C13 N1 C17 C16 -4.5(3) . . . . ?
C13 N1 C1 C2 -96.1(3) . . . . ?
C13 N1 C1 C9 84.8(3) . . . . ?
C13 C14 C18 C19 -176.8(2) . . . . ?
C24 C16 C17 O2 0.0(4) . . . . ?
C24 C16 C17 N1 -178.7(2) . . . . ?
C2 C1 C9 C8 -0.7(4) . . . . ?
C2 C1 C9 C10A -173.3(3) . . . . ?
C2 C1 C9 C10B 165.8(5) . . . . ?
C2 C6 C7 C8 0.2(4) . . . . ?
C14 C15 C21 C22 175.6(2) . . . . ?
C14 C15 C21 C20 -3.7(4) . . . . ?
C14 C15 C16 C17 4.5(3) . . . . ?
C14 C15 C16 C24 -177.9(2) . . . . ?
C26 C25 C20 C21 163.7(2) . . . . ?
C26 C25 C20 C19 -14.7(4) . . . . ?
C27 C28 C29 C25 173.2(2) . . . 5_666 ?
C27 C28 C29 C29 -7.9(4) . . . 5_666 ?
C6 C2 C3 C5 59.8(3) . . . . ?
C6 C2 C3 C4 -63.4(3) . . . . ?
C6 C7 C8 C9 1.0(4) . . . . ?
C3 C2 C6 C7 178.3(2) . . . . ?
C9 C1 C2 C6 1.8(4) . . . . ?
C9 C1 C2 C3 -178.0(2) . . . . ?
C8 C9 C10A C11A -78.6(6) . . . . ?
C8 C9 C10A C12A 49.1(5) . . . . ?
C8 C9 C10B C11B -66.5(7) . . . . ?
C8 C9 C10B C12B 60.1(8) . . . . ?
C10A C9 C8 C7 171.6(3) . . . . ?
C10B C9 C8 C7 -169.1(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 290 electrons were 
found in a volume of 1892Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C7H8] per Unit Cell 
which account for 300 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.021 -0.250 -0.771 945.7 144.8 '3 TOLUENE'
2 -0.866 0.250 -0.116 945.7 144.8 '3 TOLUENE'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tdi_n2_iii
_database_code_depnum_ccdc_archive 'CCDC 2204226'
loop_
_audit_author_name
_audit_author_address
'Anila M Menon  Deepak Chopra'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2022-08-30 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_tdi_n2_iii          
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Due to weakly diffracting nature of crystal, the data is of
poor quality. Hence high Rint is observed.
;
_vrf_PLAT020_tdi_n2_iii          
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.912 Report
RESPONSE:  Due to weakly diffracting nature of crystal, the data is of
poor quality. Hence high Rint is observed.
;
_vrf_PLAT026_tdi_n2_iii          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 18% Check 
RESPONSE: This is due to weakly diffracting nature of crystal.
;
_vrf_PLAT084_tdi_n2_iii          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.54 Report
RESPONSE: Due to weakly diffracting nature of crystal, the data is of
poor quality. Hence high wR2 is observed.
;
_vrf_PLAT082_tdi_n2_iii          
;
PROBLEM: High R1 Value .................................. 0.16 Report
RESPONSE: Due to weakly diffracting nature of crystal, the data is of
poor quality. Hence high R1 is observed.
;
_vrf_PLAT340_tdi_n2_iii          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02129 Ang. 
RESPONSE: ...
;
_vrf_PLAT250_tdi_n2_iii          
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.8 Note 
RESPONSE: ...
;
_vrf_PLAT260_tdi_n2_iii          
;
PROBLEM: Large Average Ueq of Residue Including Cl1 0.124 Check 
RESPONSE: ...
;
_vrf_PLAT334_tdi_n2_iii          
;
PROBLEM: Small <C-C> Benzene Dist. C72 -C76 . 1.37 Ang. 
RESPONSE: ...
;
_vrf_PLAT360_tdi_n2_iii          
;
PROBLEM: Short C(sp3)-C(sp3) Bond C68 - C69 . 1.36 Ang. 
RESPONSE: ...
;
_vrf_PLAT410_tdi_n2_iii          
;
PROBLEM: Short Intra H...H Contact H19 ..H28 . 1.96 Ang. 
RESPONSE: ...
;
_vrf_PLAT411_tdi_n2_iii          
;
PROBLEM: Short Inter H...H Contact H39 ..H82 . 2.06 Ang. 
RESPONSE: ...
;
_vrf_PLAT905_tdi_n2_iii          
;
PROBLEM: Negative K value in the Analysis of Variance ... -196.433 Report
RESPONSE: ...
;
_vrf_PLAT910_tdi_n2_iii          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 7 Note 
RESPONSE: ...
;
_vrf_PLAT911_tdi_n2_iii          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.599 229 Report
RESPONSE: ...
;
_vrf_PLAT977_tdi_n2_iii          
;
PROBLEM: Check Negative Difference Density on H86 . -0.31 eA-3 
RESPONSE: ...
;
# end Validation Reply Form
_audit_creation_date             2022-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H44 N4 O8), C H Cl3'
_chemical_formula_sum            'C117 H89 Cl3 N8 O16'
_chemical_formula_weight         1969.31
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.412(2)
_cell_length_b                   23.109(16)
_cell_length_c                   30.268(10)
_cell_angle_alpha                86.235(7)
_cell_angle_beta                 85.355(2)
_cell_angle_gamma                89.587(9)
_cell_volume                     6548(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1416
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      16.85
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1601 before and 0.0929 after correction.
The Ratio of minimum to maximum transmission is 0.4455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.9119
_diffrn_reflns_av_unetI/netI     0.5137
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            169920
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.191
_diffrn_reflns_theta_max         25.191
_diffrn_reflns_theta_min         1.766
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4205
_reflns_number_total             23329
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1332
_refine_ls_number_reflns         23329
_refine_ls_number_restraints     1032
_refine_ls_R_factor_all          0.3913
_refine_ls_R_factor_gt           0.1584
_refine_ls_restrained_S_all      0.968
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4012
_refine_ls_wR_factor_ref         0.5390
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.004 within 2A
3. Others
 Sof(O11A)=Sof(O12A)=1-FVAR(1)
 Sof(O11)=Sof(O12)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C61(H61), C56(H56), C10(H10), C114(H114), C68(H68), C3(H3), C107(H107),
 C49(H49), C117(H117)
4.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C64(H64), C102(H102), C101(H101), C66(H66), C97(H97), C92(H92),
 C24(H24), C76(H76), C65(H65), C110(H110), C43(H43), C19(H19), C29(H29),
 C28(H28), C112(H112), C53(H53), C111(H111), C34(H34), C8(H8), C54(H54),
 C82(H82), C39(H39), C7(H7), C91(H91), C81(H81), C33(H33), C6(H6), C38(H38),
 C87(H87), C86(H86), C52(H52)
4.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C51(H51A,H51B,H51C), C50(H50A,H50B,H50C), C63(H63A,H63B,
 H63C), C57(H57A,H57B,H57C), C115(H11A,H11B,H11C), C116(H11D,H11E,H11F),
 C62(H62A,H62B,H62C), C12(H12A,H12B,H12C), C4(H4A,H4B,H4C), C11(H11G,H11H,H11I),
  C5(H5A,H5B,H5C), C109(H10A,H10B,H10C), C108(H10D,H10E,H10F), C69(H69A,H69B,
 H69C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O16 O 0.2807(11) 0.7983(4) 0.1827(3) 0.0637(19) Uani 1 1 d . U . . .
O15 O 0.0448(11) 0.7832(4) 0.0594(3) 0.0662(19) Uani 1 1 d . U . . .
N1 N -0.3121(14) -0.3442(5) 0.3146(4) 0.0736(12) Uani 1 1 d . U . . .
O1 O -0.4475(12) -0.3186(4) 0.2590(3) 0.075(2) Uani 1 1 d . U . . .
N2 N -0.1055(17) -0.1860(5) 0.4454(5) 0.0741(15) Uani 1 1 d . U . . .
N8 N 0.1675(14) 0.7920(5) 0.1202(4) 0.0675(12) Uani 1 1 d . U . . .
N4 N -0.1522(15) 0.3160(5) 0.3806(4) 0.0778(12) Uani 1 1 d . U . . .
O6 O -0.1101(13) 0.0663(4) 0.5014(4) 0.084(2) Uani 1 1 d . U . . .
O8 O -0.0303(12) 0.2966(4) 0.4399(3) 0.080(2) Uani 1 1 d . U . . .
O7 O -0.2689(12) 0.3350(4) 0.3183(3) 0.079(2) Uani 1 1 d . U . . .
N3 N -0.0302(18) 0.0818(5) 0.4709(5) 0.0760(15) Uani 1 1 d . U . . .
O9 O 0.1622(12) 0.1086(4) 0.1267(3) 0.080(2) Uani 1 1 d . U . . .
O10 O 0.4321(12) 0.1297(4) 0.2410(3) 0.082(2) Uani 1 1 d . U . . .
C105 C 0.1438(19) 0.8525(6) 0.1172(5) 0.0715(13) Uani 1 1 d . U . . .
O4 O 0.0062(13) -0.1978(4) 0.4525(3) 0.0827(19) Uani 1 1 d . U . . .
O5 O 0.0889(13) 0.0752(4) 0.4710(4) 0.082(2) Uani 1 1 d . U . . .
N5 N 0.3170(15) 0.1204(5) 0.1800(4) 0.0791(12) Uani 1 1 d . U . . .
C94 C 0.2330(17) 0.6095(6) 0.1304(5) 0.0665(11) Uani 1 1 d . U . . .
O3 O -0.1829(13) -0.1680(4) 0.4741(4) 0.0835(19) Uani 1 1 d . U . . .
C31 C -0.2564(17) 0.0139(6) 0.3621(5) 0.0679(11) Uani 1 1 d . U . . .
C90 C 0.3280(18) 0.5214(6) 0.1676(5) 0.0679(12) Uani 1 1 d . U . . .
C21 C -0.2973(17) -0.1653(6) 0.3404(5) 0.0672(11) Uani 1 1 d . U . . .
C18 C -0.4448(17) -0.2000(6) 0.2708(5) 0.0681(14) Uani 1 1 d . U . . .
H18 H -0.498738 -0.211135 0.247491 0.082 Uiso 1 1 calc R U . . .
C103 C 0.1085(18) 0.7592(6) 0.0875(5) 0.0668(12) Uani 1 1 d . U . . .
C25 C -0.3406(17) -0.0626(6) 0.3198(5) 0.0669(12) Uani 1 1 d . U . . .
C89 C 0.2680(18) 0.4867(6) 0.1388(5) 0.0688(11) Uani 1 1 d . U . . .
C99 C 0.2096(17) 0.6678(6) 0.1261(5) 0.0658(11) Uani 1 1 d . U . . .
C37 C -0.1606(18) 0.0942(6) 0.4025(5) 0.0703(12) Uani 1 1 d . U . . .
C64 C 0.432(2) -0.0301(7) 0.1751(5) 0.0833(16) Uani 1 1 d . U . . .
H64 H 0.507228 -0.051686 0.161220 0.100 Uiso 1 1 calc R U . . .
C15 C -0.3088(17) -0.2251(6) 0.3338(5) 0.0680(12) Uani 1 1 d . U . . .
C100 C 0.2711(17) 0.7049(6) 0.1568(5) 0.0652(12) Uani 1 1 d . U . . .
C14 C -0.3797(17) -0.2412(6) 0.2974(5) 0.0689(12) Uani 1 1 d . U . . .
C59 C 0.315(2) 0.0559(7) 0.1908(6) 0.0822(13) Uani 1 1 d . U . . .
C42 C -0.1214(18) 0.2151(6) 0.4097(5) 0.0738(12) Uani 1 1 d . U . . .
C1 C -0.323(2) -0.4050(7) 0.3064(5) 0.0786(13) Uani 1 1 d . U . . .
C102 C 0.3675(17) 0.6195(6) 0.1918(5) 0.0660(13) Uani 1 1 d . U . . .
H102 H 0.429388 0.603161 0.212544 0.079 Uiso 1 1 calc R U . . .
C85 C 0.3477(18) 0.4007(6) 0.1808(5) 0.0697(12) Uani 1 1 d . U . . .
C9 C -0.444(2) -0.4348(7) 0.3282(6) 0.0821(15) Uani 1 1 d . U . . .
C101 C 0.3420(16) 0.6796(5) 0.1892(5) 0.0655(13) Uani 1 1 d . U . . .
H101 H 0.375896 0.702662 0.210982 0.079 Uiso 1 1 calc R U . . .
C20 C -0.3542(17) -0.1218(6) 0.3114(5) 0.0668(12) Uani 1 1 d . U . . .
C104 C 0.2409(18) 0.7690(6) 0.1557(5) 0.0659(12) Uani 1 1 d . U . . .
C113 C 0.0193(19) 0.8755(6) 0.1447(5) 0.0749(14) Uani 1 1 d . U . . .
C22 C -0.2122(17) -0.1478(6) 0.3761(5) 0.0685(11) Uani 1 1 d . U . . .
C95 C 0.3030(17) 0.5840(6) 0.1642(5) 0.0663(12) Uani 1 1 d . U . . .
C44 C -0.0848(18) 0.1155(6) 0.4347(5) 0.0728(13) Uani 1 1 d . U . . .
C72 C 0.2321(18) 0.2065(6) 0.1394(5) 0.0741(12) Uani 1 1 d . U . . .
C41 C -0.1917(18) 0.1946(6) 0.3742(5) 0.0729(12) Uani 1 1 d . U . . .
C26 C -0.2751(17) -0.0437(6) 0.3559(5) 0.0672(11) Uani 1 1 d . U . . .
C30 C -0.3136(17) 0.0560(6) 0.3317(5) 0.0684(12) Uani 1 1 d . U . . .
C55 C -0.226(2) 0.4053(7) 0.4111(6) 0.0826(15) Uani 1 1 d . U . . .
C23 C -0.1685(18) -0.1959(6) 0.4042(5) 0.0707(12) Uani 1 1 d . U . . .
C77 C 0.1573(18) 0.2876(6) 0.0972(5) 0.0725(13) Uani 1 1 d . U . . .
C47 C -0.135(2) 0.3777(7) 0.3836(6) 0.0812(13) Uani 1 1 d . U . . .
C79 C 0.2912(18) 0.3000(6) 0.1580(5) 0.0715(12) Uani 1 1 d . U . . .
C66 C 0.215(2) -0.0326(7) 0.2278(5) 0.0831(16) Uani 1 1 d . U . . .
H66 H 0.147455 -0.054380 0.247052 0.100 Uiso 1 1 calc R U . . .
C32 C -0.1778(17) 0.0344(6) 0.3957(5) 0.0689(12) Uani 1 1 d . U . . .
C97 C 0.0871(17) 0.6645(6) 0.0617(5) 0.0693(13) Uani 1 1 d . U . . .
H97 H 0.037804 0.682694 0.038389 0.083 Uiso 1 1 calc R U . . .
C73 C 0.2933(18) 0.2411(6) 0.1668(5) 0.0736(12) Uani 1 1 d . U . . .
C98 C 0.1353(17) 0.6948(6) 0.0931(5) 0.0670(12) Uani 1 1 d . U . . .
C92 C 0.4079(17) 0.4376(6) 0.2080(5) 0.0691(13) Uani 1 1 d . U . . .
H92 H 0.459446 0.421556 0.231649 0.083 Uiso 1 1 calc R U . . .
C48 C -0.008(2) 0.4021(7) 0.3572(6) 0.0839(15) Uani 1 1 d . U . . .
C16 C -0.2307(18) -0.2657(6) 0.3592(5) 0.0695(12) Uani 1 1 d . U . . .
C96 C 0.1121(18) 0.6037(6) 0.0645(5) 0.0715(12) Uani 1 1 d . U . . .
C24 C -0.1629(17) -0.2502(6) 0.3921(5) 0.0699(13) Uani 1 1 d . U . . .
H24 H -0.108321 -0.278159 0.407913 0.084 Uiso 1 1 calc R U . . .
C76 C 0.1663(17) 0.2292(6) 0.1031(5) 0.0726(13) Uani 1 1 d . U . . .
H76 H 0.128650 0.204707 0.082934 0.087 Uiso 1 1 calc R U . . .
C78 C 0.2229(18) 0.3248(6) 0.1203(5) 0.0717(12) Uani 1 1 d . U . . .
C27 C -0.1979(17) -0.0855(6) 0.3824(5) 0.0677(12) Uani 1 1 d . U . . .
C13 C -0.3880(18) -0.3022(6) 0.2893(5) 0.0717(13) Uani 1 1 d . U . . .
C60 C 0.425(2) 0.0305(7) 0.1681(6) 0.0846(15) Uani 1 1 d . U . . .
C65 C 0.323(2) -0.0579(7) 0.2036(5) 0.0831(17) Uani 1 1 d . U . . .
H65 H 0.325878 -0.099095 0.206037 0.100 Uiso 1 1 calc R U . . .
C67 C 0.211(2) 0.0295(7) 0.2222(6) 0.0840(15) Uani 1 1 d . U . . .
C40 C -0.2454(18) 0.2365(6) 0.3436(5) 0.0743(12) Uani 1 1 d . U . . .
C36 C -0.2200(17) 0.1352(6) 0.3730(5) 0.0710(12) Uani 1 1 d . U . . .
C110 C 0.1965(19) 0.9474(6) 0.0874(5) 0.0743(16) Uani 1 1 d . U . . .
H110 H 0.256367 0.973450 0.068941 0.089 Uiso 1 1 calc R U . . .
C88 C 0.1927(18) 0.5119(6) 0.1028(5) 0.0696(12) Uani 1 1 d . U . . .
C74 C 0.3734(18) 0.2157(6) 0.2007(5) 0.0751(12) Uani 1 1 d . U . . .
C84 C 0.2800(18) 0.4278(6) 0.1446(5) 0.0697(11) Uani 1 1 d . U . . .
C45 C -0.2310(18) 0.2994(6) 0.3479(5) 0.0765(13) Uani 1 1 d . U . . .
C43 C -0.0703(17) 0.1776(6) 0.4396(5) 0.0729(13) Uani 1 1 d . U . . .
H43 H -0.024699 0.191030 0.463860 0.088 Uiso 1 1 calc R U . . .
C19 C -0.4301(17) -0.1427(6) 0.2786(5) 0.0672(13) Uani 1 1 d . U . . .
H19 H -0.475854 -0.115074 0.259901 0.081 Uiso 1 1 calc R U . . .
C80 C 0.3621(18) 0.3365(6) 0.1859(5) 0.0709(12) Uani 1 1 d . U . . .
C71 C 0.2352(19) 0.1418(6) 0.1473(5) 0.0770(13) Uani 1 1 d . U . . .
C29 C -0.3979(17) 0.0368(6) 0.3010(5) 0.0680(13) Uani 1 1 d . U . . .
H29 H -0.449063 0.064192 0.283560 0.082 Uiso 1 1 calc R U . . .
C28 C -0.4104(17) -0.0212(6) 0.2947(5) 0.0677(13) Uani 1 1 d . U . . .
H28 H -0.468118 -0.033095 0.272600 0.081 Uiso 1 1 calc R U . . .
C2 C -0.214(2) -0.4277(7) 0.2776(6) 0.0821(15) Uani 1 1 d . U . . .
C83 C 0.2324(18) 0.3898(6) 0.1134(5) 0.0711(12) Uani 1 1 d . U . . .
C35 C -0.2934(17) 0.1188(6) 0.3359(5) 0.0705(12) Uani 1 1 d . U . . .
C112 C -0.0005(19) 0.9341(6) 0.1397(5) 0.0746(16) Uani 1 1 d . U . . .
H112 H -0.077849 0.951154 0.156442 0.090 Uiso 1 1 calc R U . . .
C53 C -0.0867(19) 0.4929(7) 0.3873(6) 0.0830(17) Uani 1 1 d . U . . .
H53 H -0.072351 0.533306 0.389085 0.100 Uiso 1 1 calc R U . . .
C61 C 0.540(2) 0.0608(7) 0.1392(6) 0.0891(18) Uani 1 1 d . U . . .
H61 H 0.522248 0.103329 0.141110 0.107 Uiso 1 1 calc R U . . .
C111 C 0.0839(18) 0.9678(7) 0.1126(5) 0.0746(16) Uani 1 1 d . U . . .
H111 H 0.065000 1.008302 0.110510 0.090 Uiso 1 1 calc R U . . .
C34 C -0.0985(17) -0.0666(6) 0.4102(5) 0.0683(13) Uani 1 1 d . U . . .
H34 H -0.040519 -0.094153 0.425084 0.082 Uiso 1 1 calc R U . . .
C75 C 0.3765(19) 0.1520(6) 0.2102(5) 0.0778(13) Uani 1 1 d . U . . .
C8 C -0.450(2) -0.4946(7) 0.3205(5) 0.0815(16) Uani 1 1 d . U . . .
H8 H -0.525086 -0.519277 0.332810 0.098 Uiso 1 1 calc R U . . .
C54 C -0.193(2) 0.4688(7) 0.4126(6) 0.0827(16) Uani 1 1 d . U . . .
H54 H -0.250585 0.491675 0.432075 0.099 Uiso 1 1 calc R U . . .
C82 C 0.4326(18) 0.2498(6) 0.2266(5) 0.0741(14) Uani 1 1 d . U . . .
H82 H 0.481684 0.233110 0.250510 0.089 Uiso 1 1 calc R U . . .
C39 C -0.3165(17) 0.2164(6) 0.3099(5) 0.0732(14) Uani 1 1 d . U . . .
H39 H -0.347642 0.243704 0.287856 0.088 Uiso 1 1 calc R U . . .
C7 C -0.338(2) -0.5134(7) 0.2940(5) 0.0815(17) Uani 1 1 d . U . . .
H7 H -0.340492 -0.553808 0.289898 0.098 Uiso 1 1 calc R U . . .
C91 C 0.3967(17) 0.4931(6) 0.2025(5) 0.0683(13) Uani 1 1 d . U . . .
H91 H 0.436940 0.516162 0.223157 0.082 Uiso 1 1 calc R U . . .
C106 C 0.2256(19) 0.8849(6) 0.0888(5) 0.0734(14) Uani 1 1 d . U . . .
C56 C -0.3453(19) 0.3792(7) 0.4386(6) 0.0845(17) Uani 1 1 d . U . . .
H56 H -0.319399 0.338021 0.446506 0.101 Uiso 1 1 calc R U . . .
C81 C 0.4259(17) 0.3107(6) 0.2201(5) 0.0724(14) Uani 1 1 d . U . . .
H81 H 0.467418 0.333888 0.240418 0.087 Uiso 1 1 calc R U . . .
C10 C -0.558(2) -0.4084(7) 0.3602(6) 0.0859(18) Uani 1 1 d . U . . .
H10 H -0.536250 -0.366064 0.355695 0.103 Uiso 1 1 calc R U . . .
C33 C -0.0842(17) -0.0094(6) 0.4161(5) 0.0690(13) Uani 1 1 d . U . . .
H33 H -0.012384 0.002723 0.433799 0.083 Uiso 1 1 calc R U . . .
C6 C -0.233(2) -0.4878(7) 0.2739(5) 0.0819(16) Uani 1 1 d . U . . .
H6 H -0.166231 -0.508818 0.256014 0.098 Uiso 1 1 calc R U . . .
C114 C -0.0814(19) 0.8339(7) 0.1745(5) 0.0786(17) Uani 1 1 d . U . . .
H114 H -0.054033 0.792988 0.168923 0.094 Uiso 1 1 calc R U . . .
C68 C 0.087(2) 0.0578(7) 0.2480(6) 0.0872(17) Uani 1 1 d . U . . .
H68 H 0.102890 0.100307 0.241361 0.105 Uiso 1 1 calc R U . . .
C3 C -0.101(2) -0.3913(7) 0.2520(6) 0.0863(18) Uani 1 1 d . U . . .
H3 H -0.112243 -0.353396 0.266059 0.104 Uiso 1 1 calc R U . . .
C58 C -0.4749(18) 0.3785(7) 0.4111(5) 0.089(3) Uani 1 1 d . U . . .
H58A H -0.539253 0.347166 0.423048 0.134 Uiso 1 1 calc R U . . .
H58B H -0.443108 0.372267 0.380130 0.134 Uiso 1 1 calc R U . . .
H58C H -0.525090 0.415747 0.412508 0.134 Uiso 1 1 calc R U . . .
C38 C -0.3448(17) 0.1588(6) 0.3063(5) 0.0720(14) Uani 1 1 d . U . . .
H38 H -0.399547 0.147115 0.283383 0.086 Uiso 1 1 calc R U . . .
C87 C 0.1188(18) 0.4766(6) 0.0779(5) 0.0723(13) Uani 1 1 d . U . . .
H87 H 0.045978 0.491446 0.060289 0.087 Uiso 1 1 calc R U . . .
C86 C 0.1571(17) 0.4157(6) 0.0797(5) 0.0730(13) Uani 1 1 d . U . . .
H86 H 0.129801 0.392591 0.056968 0.088 Uiso 1 1 calc R U . . .
O2 O -0.1646(11) -0.3652(4) 0.3694(3) 0.074(2) Uani 1 1 d . U . . .
C17 C -0.2276(18) -0.3283(6) 0.3473(5) 0.0721(13) Uani 1 1 d . U . . .
C107 C 0.3499(18) 0.8655(7) 0.0619(5) 0.0748(17) Uani 1 1 d . U . . .
H107 H 0.328496 0.824962 0.054973 0.090 Uiso 1 1 calc R U . . .
C52 C 0.0066(19) 0.4641(7) 0.3583(6) 0.0837(16) Uani 1 1 d . U . . .
H52 H 0.077875 0.484652 0.339662 0.100 Uiso 1 1 calc R U . . .
C49 C 0.096(2) 0.3729(7) 0.3264(6) 0.0871(18) Uani 1 1 d . U . . .
H49 H 0.068400 0.331090 0.330520 0.104 Uiso 1 1 calc R U . . .
C51 C 0.083(2) 0.3877(7) 0.2792(5) 0.094(3) Uani 1 1 d . U . . .
H51A H 0.077147 0.429883 0.273947 0.141 Uiso 1 1 calc R U . . .
H51B H -0.003887 0.369961 0.270252 0.141 Uiso 1 1 calc R U . . .
H51C H 0.166016 0.373018 0.261729 0.141 Uiso 1 1 calc R U . . .
C50 C 0.2379(19) 0.3733(7) 0.3381(6) 0.093(3) Uani 1 1 d . U . . .
H50A H 0.282026 0.335488 0.333242 0.139 Uiso 1 1 calc R U . . .
H50B H 0.238867 0.381238 0.369498 0.139 Uiso 1 1 calc R U . . .
H50C H 0.291549 0.403555 0.319738 0.139 Uiso 1 1 calc R U . . .
C63 C 0.689(2) 0.0490(7) 0.1536(6) 0.098(3) Uani 1 1 d . U . . .
H63A H 0.699124 0.066113 0.181959 0.147 Uiso 1 1 calc R U . . .
H63B H 0.759732 0.066184 0.131007 0.147 Uiso 1 1 calc R U . . .
H63C H 0.705010 0.007019 0.157104 0.147 Uiso 1 1 calc R U . . .
C57 C -0.3904(19) 0.4064(7) 0.4805(5) 0.087(3) Uani 1 1 d . U . . .
H57A H -0.430719 0.444894 0.473564 0.131 Uiso 1 1 calc R U . . .
H57B H -0.307808 0.410309 0.497775 0.131 Uiso 1 1 calc R U . . .
H57C H -0.462622 0.382130 0.497750 0.131 Uiso 1 1 calc R U . . .
C115 C -0.2313(18) 0.8445(7) 0.1621(5) 0.084(3) Uani 1 1 d . U . . .
H11A H -0.292952 0.812997 0.175395 0.127 Uiso 1 1 calc R U . . .
H11B H -0.232610 0.846018 0.129664 0.127 Uiso 1 1 calc R U . . .
H11C H -0.265879 0.881459 0.173010 0.127 Uiso 1 1 calc R U . . .
C116 C -0.0683(19) 0.8431(7) 0.2199(5) 0.086(3) Uani 1 1 d . U . . .
H11D H -0.081625 0.884397 0.224759 0.129 Uiso 1 1 calc R U . . .
H11E H 0.026600 0.830835 0.227963 0.129 Uiso 1 1 calc R U . . .
H11F H -0.141004 0.820465 0.238465 0.129 Uiso 1 1 calc R U . . .
C62 C 0.546(2) 0.0497(7) 0.0929(5) 0.097(3) Uani 1 1 d . U . . .
H62A H 0.543804 0.007785 0.089868 0.146 Uiso 1 1 calc R U . . .
H62B H 0.633995 0.065917 0.077751 0.146 Uiso 1 1 calc R U . . .
H62C H 0.463624 0.067889 0.079621 0.146 Uiso 1 1 calc R U . . .
C46 C -0.0968(19) 0.2788(6) 0.4119(6) 0.0763(13) Uani 1 1 d . U . . .
C12 C -0.6948(19) -0.4115(7) 0.3429(6) 0.092(3) Uani 1 1 d . U . . .
H12A H -0.733445 -0.450691 0.349041 0.138 Uiso 1 1 calc R U . . .
H12B H -0.684883 -0.402235 0.310689 0.138 Uiso 1 1 calc R U . . .
H12C H -0.759747 -0.383536 0.356973 0.138 Uiso 1 1 calc R U . . .
C4 C 0.0372(19) -0.4099(7) 0.2632(6) 0.095(3) Uani 1 1 d . U . . .
H4A H 0.061946 -0.446109 0.249171 0.142 Uiso 1 1 calc R U . . .
H4B H 0.037213 -0.416455 0.295497 0.142 Uiso 1 1 calc R U . . .
H4C H 0.107356 -0.380038 0.252525 0.142 Uiso 1 1 calc R U . . .
C11 C -0.523(2) -0.4214(7) 0.4045(5) 0.095(3) Uani 1 1 d . U . . .
H11G H -0.532961 -0.386266 0.420961 0.143 Uiso 1 1 calc R U . . .
H11H H -0.424686 -0.435441 0.404250 0.143 Uiso 1 1 calc R U . . .
H11I H -0.587747 -0.451334 0.418772 0.143 Uiso 1 1 calc R U . . .
C5 C -0.128(2) -0.3755(7) 0.2055(5) 0.094(3) Uani 1 1 d . U . . .
H5A H -0.040036 -0.361126 0.189110 0.141 Uiso 1 1 calc R U . . .
H5B H -0.201422 -0.345167 0.204545 0.141 Uiso 1 1 calc R U . . .
H5C H -0.161271 -0.409719 0.191789 0.141 Uiso 1 1 calc R U . . .
C109 C 0.3930(18) 0.8971(6) 0.0185(5) 0.076(3) Uani 1 1 d . U . . .
H10A H 0.310863 0.900510 0.000585 0.115 Uiso 1 1 calc R U . . .
H10B H 0.469439 0.875650 0.002826 0.115 Uiso 1 1 calc R U . . .
H10C H 0.426961 0.935882 0.023653 0.115 Uiso 1 1 calc R U . . .
C108 C 0.4845(17) 0.8611(6) 0.0902(5) 0.078(3) Uani 1 1 d . U . . .
H10D H 0.527926 0.899498 0.090398 0.116 Uiso 1 1 calc R U . . .
H10E H 0.554100 0.834183 0.077039 0.116 Uiso 1 1 calc R U . . .
H10F H 0.454646 0.846897 0.120771 0.116 Uiso 1 1 calc R U . . .
C69 C -0.0373(19) 0.0473(7) 0.2297(6) 0.093(3) Uani 1 1 d . U . . .
H69A H -0.016449 0.038229 0.198688 0.140 Uiso 1 1 calc R U . . .
H69B H -0.098548 0.081726 0.231026 0.140 Uiso 1 1 calc R U . . .
H69C H -0.086290 0.014379 0.246310 0.140 Uiso 1 1 calc R U . . .
N7 N 0.0543(18) 0.5773(5) 0.0275(5) 0.0768(15) Uani 1 1 d . U . . .
C70 C 0.108(2) 0.0487(7) 0.2935(5) 0.092(3) Uani 1 1 d . U . . .
H70A H 0.020437 0.033679 0.309751 0.138 Uiso 1 1 calc R U . . .
H70B H 0.133472 0.085558 0.305173 0.138 Uiso 1 1 calc R U . . .
H70C H 0.185585 0.020700 0.297310 0.138 Uiso 1 1 calc R U . . .
O13 O 0.1188(13) 0.5690(4) -0.0044(4) 0.086(2) Uani 1 1 d . U . . .
O14 O -0.0624(14) 0.5672(4) 0.0287(4) 0.088(2) Uani 1 1 d . U . . .
C93 C 0.1819(18) 0.5760(6) 0.0958(5) 0.0690(11) Uani 1 1 d . U . . .
N6 N 0.0911(17) 0.3058(5) 0.0555(5) 0.0737(15) Uani 1 1 d . U . A 2
O11 O 0.173(2) 0.3271(8) 0.0252(6) 0.0745(18) Uani 0.598(11) 1 d . U P B 1
O12 O -0.024(2) 0.2941(7) 0.0486(6) 0.0738(18) Uani 0.598(11) 1 d . U P B 1
O11A O -0.018(3) 0.3352(10) 0.0670(8) 0.074(2) Uani 0.402(11) 1 d . U P A 2
O12A O 0.130(3) 0.2951(11) 0.0191(9) 0.074(2) Uani 0.402(11) 1 d . U P A 2
Cl1 Cl 0.2249(6) 0.3357(2) 0.50093(18) 0.1110(16) Uani 1 1 d . U . . .
Cl4 Cl 0.1832(7) 0.4554(2) 0.4785(2) 0.1295(17) Uani 1 1 d . U . . .
Cl6 Cl -0.0226(7) 0.3920(3) 0.5358(2) 0.1330(18) Uani 1 1 d . U . . .
C117 C 0.094(2) 0.3874(8) 0.4902(7) 0.1236(18) Uani 1 1 d . U . . .
H117 H 0.042688 0.377159 0.464199 0.148 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O16 C104 1.182(15) . ?
O15 C103 1.187(15) . ?
N1 C1 1.448(18) . ?
N1 C13 1.421(17) . ?
N1 C17 1.386(18) . ?
O1 C13 1.195(16) . ?
N2 O4 1.118(15) . ?
N2 O3 1.184(15) . ?
N2 C23 1.456(18) . ?
N8 C105 1.412(17) . ?
N8 C103 1.434(17) . ?
N8 C104 1.398(17) . ?
N4 C47 1.447(18) . ?
N4 C45 1.359(18) . ?
N4 C46 1.370(18) . ?
O6 N3 1.180(15) . ?
O8 C46 1.190(17) . ?
O7 C45 1.247(16) . ?
N3 O5 1.131(15) . ?
N3 C44 1.429(18) . ?
O9 C71 1.261(17) . ?
O10 C75 1.192(16) . ?
C105 C113 1.50(2) . ?
C105 C106 1.31(2) . ?
N5 C59 1.505(18) . ?
N5 C71 1.367(17) . ?
N5 C75 1.364(18) . ?
C94 C99 1.363(17) . ?
C94 C95 1.359(18) . ?
C94 C93 1.457(19) . ?
C31 C26 1.371(18) . ?
C31 C30 1.428(18) . ?
C31 C32 1.413(19) . ?
C90 C89 1.377(19) . ?
C90 C95 1.464(17) . ?
C90 C91 1.406(18) . ?
C21 C15 1.414(18) . ?
C21 C20 1.422(18) . ?
C21 C22 1.474(19) . ?
C18 H18 0.9500 . ?
C18 C14 1.379(18) . ?
C18 C19 1.370(17) . ?
C103 C98 1.508(18) . ?
C25 C20 1.416(18) . ?
C25 C26 1.392(19) . ?
C25 C28 1.379(17) . ?
C89 C88 1.436(18) . ?
C89 C84 1.368(17) . ?
C99 C100 1.460(19) . ?
C99 C98 1.379(18) . ?
C37 C44 1.37(2) . ?
C37 C32 1.424(19) . ?
C37 C36 1.403(18) . ?
C64 H64 0.9500 . ?
C64 C60 1.41(2) . ?
C64 C65 1.41(2) . ?
C15 C14 1.405(19) . ?
C15 C16 1.414(18) . ?
C100 C101 1.332(17) . ?
C100 C104 1.505(18) . ?
C14 C13 1.451(19) . ?
C59 C60 1.35(2) . ?
C59 C67 1.42(2) . ?
C42 C41 1.42(2) . ?
C42 C43 1.327(18) . ?
C42 C46 1.50(2) . ?
C1 C9 1.43(2) . ?
C1 C2 1.42(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.407(17) . ?
C102 C95 1.385(18) . ?
C85 C92 1.381(19) . ?
C85 C84 1.418(18) . ?
C85 C80 1.486(18) . ?
C9 C8 1.42(2) . ?
C9 C10 1.53(2) . ?
C101 H101 0.9500 . ?
C20 C19 1.384(18) . ?
C113 C112 1.366(19) . ?
C113 C114 1.55(2) . ?
C22 C23 1.433(18) . ?
C22 C27 1.474(18) . ?
C44 C43 1.462(19) . ?
C72 C73 1.352(19) . ?
C72 C76 1.377(18) . ?
C72 C71 1.500(19) . ?
C41 C40 1.415(18) . ?
C41 C36 1.402(18) . ?
C26 C27 1.445(18) . ?
C30 C29 1.368(19) . ?
C30 C35 1.479(18) . ?
C55 C47 1.33(2) . ?
C55 C54 1.50(2) . ?
C55 C56 1.45(2) . ?
C23 C24 1.331(18) . ?
C77 C76 1.352(17) . ?
C77 C78 1.329(19) . ?
C77 N6 1.487(18) . ?
C47 C48 1.48(2) . ?
C79 C73 1.370(18) . ?
C79 C78 1.440(18) . ?
C79 C80 1.436(19) . ?
C66 H66 0.9500 . ?
C66 C65 1.36(2) . ?
C66 C67 1.43(2) . ?
C32 C33 1.475(18) . ?
C97 H97 0.9500 . ?
C97 C98 1.326(18) . ?
C97 C96 1.421(18) . ?
C73 C74 1.417(19) . ?
C92 H92 0.9500 . ?
C92 C91 1.286(16) . ?
C48 C52 1.44(2) . ?
C48 C49 1.48(2) . ?
C16 C24 1.298(18) . ?
C16 C17 1.513(19) . ?
C96 N7 1.455(19) . ?
C96 C93 1.326(18) . ?
C24 H24 0.9500 . ?
C76 H76 0.9500 . ?
C78 C83 1.504(18) . ?
C27 C34 1.397(19) . ?
C60 C61 1.48(2) . ?
C65 H65 0.9500 . ?
C67 C68 1.52(2) . ?
C40 C45 1.48(2) . ?
C40 C39 1.374(19) . ?
C36 C35 1.439(19) . ?
C110 H110 0.9500 . ?
C110 C111 1.355(19) . ?
C110 C106 1.465(19) . ?
C88 C87 1.377(19) . ?
C88 C93 1.485(18) . ?
C74 C75 1.482(19) . ?
C74 C82 1.304(19) . ?
C84 C83 1.432(19) . ?
C43 H43 0.9500 . ?
C19 H19 0.9500 . ?
C80 C81 1.345(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(18) . ?
C28 H28 0.9500 . ?
C2 C6 1.41(2) . ?
C2 C3 1.49(2) . ?
C83 C86 1.390(18) . ?
C35 C38 1.361(17) . ?
C112 H112 0.9500 . ?
C112 C111 1.316(19) . ?
C53 H53 0.9500 . ?
C53 C54 1.32(2) . ?
C53 C52 1.39(2) . ?
C61 H61 1.0000 . ?
C61 C63 1.52(2) . ?
C61 C62 1.44(2) . ?
C111 H111 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.355(18) . ?
C8 H8 0.9500 . ?
C8 C7 1.36(2) . ?
C54 H54 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.408(18) . ?
C39 H39 0.9500 . ?
C39 C38 1.370(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.25(2) . ?
C91 H91 0.9500 . ?
C106 C107 1.46(2) . ?
C56 H56 1.0000 . ?
C56 C58 1.53(2) . ?
C56 C57 1.48(2) . ?
C81 H81 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.43(2) . ?
C10 C11 1.42(2) . ?
C33 H33 0.9500 . ?
C6 H6 0.9500 . ?
C114 H114 1.0000 . ?
C114 C115 1.50(2) . ?
C114 C116 1.421(19) . ?
C68 H68 1.0000 . ?
C68 C69 1.36(2) . ?
C68 C70 1.41(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.43(2) . ?
C3 C5 1.47(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C38 H38 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.449(17) . ?
C86 H86 0.9500 . ?
O2 C17 1.230(15) . ?
C107 H107 1.0000 . ?
C107 C109 1.487(18) . ?
C107 C108 1.59(2) . ?
C52 H52 0.9500 . ?
C49 H49 1.0000 . ?
C49 C51 1.46(2) . ?
C49 C50 1.41(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 H11D 0.9800 . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11G 0.9800 . ?
C11 H11H 0.9800 . ?
C11 H11I 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N7 O13 1.123(15) . ?
N7 O14 1.122(16) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N6 O11A 1.26(3) . ?
N6 O12A 1.18(3) . ?
Cl1 C117 1.74(2) . ?
Cl4 C117 1.79(2) . ?
Cl6 C117 1.70(2) . ?
C117 H117 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1 C1 119.6(13) . . ?
C17 N1 C1 119.0(12) . . ?
C17 N1 C13 121.5(13) . . ?
O4 N2 O3 118.9(15) . . ?
O4 N2 C23 124.6(16) . . ?
O3 N2 C23 116.3(15) . . ?
C105 N8 C103 116.9(12) . . ?
C104 N8 C105 117.4(12) . . ?
C104 N8 C103 125.6(12) . . ?
C45 N4 C47 116.5(12) . . ?
C45 N4 C46 124.7(14) . . ?
C46 N4 C47 118.7(13) . . ?
O6 N3 C44 118.5(16) . . ?
O5 N3 O6 122.4(15) . . ?
O5 N3 C44 118.7(16) . . ?
N8 C105 C113 117.7(14) . . ?
C106 C105 N8 118.7(16) . . ?
C106 C105 C113 123.4(15) . . ?
C71 N5 C59 117.5(12) . . ?
C75 N5 C59 114.9(12) . . ?
C75 N5 C71 126.0(13) . . ?
C99 C94 C93 115.8(13) . . ?
C95 C94 C99 122.5(13) . . ?
C95 C94 C93 121.7(13) . . ?
C26 C31 C30 118.5(14) . . ?
C26 C31 C32 123.9(13) . . ?
C32 C31 C30 117.5(13) . . ?
C89 C90 C95 119.6(13) . . ?
C89 C90 C91 117.0(12) . . ?
C91 C90 C95 123.0(13) . . ?
C15 C21 C20 122.1(13) . . ?
C15 C21 C22 118.5(12) . . ?
C20 C21 C22 119.1(13) . . ?
C14 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C19 C18 C14 118.5(14) . . ?
O15 C103 N8 119.9(12) . . ?
O15 C103 C98 125.9(13) . . ?
N8 C103 C98 114.2(12) . . ?
C26 C25 C20 123.6(13) . . ?
C28 C25 C20 119.1(13) . . ?
C28 C25 C26 116.8(13) . . ?
C90 C89 C88 120.7(12) . . ?
C84 C89 C90 119.6(13) . . ?
C84 C89 C88 119.7(13) . . ?
C94 C99 C100 118.9(13) . . ?
C94 C99 C98 124.0(13) . . ?
C98 C99 C100 117.1(12) . . ?
C44 C37 C32 125.1(13) . . ?
C44 C37 C36 116.7(14) . . ?
C36 C37 C32 118.1(14) . . ?
C60 C64 H64 121.1 . . ?
C60 C64 C65 117.9(17) . . ?
C65 C64 H64 121.1 . . ?
C21 C15 C16 119.4(14) . . ?
C14 C15 C21 118.2(12) . . ?
C14 C15 C16 121.6(13) . . ?
C99 C100 C104 121.4(13) . . ?
C101 C100 C99 118.0(12) . . ?
C101 C100 C104 120.1(13) . . ?
C18 C14 C15 120.7(13) . . ?
C18 C14 C13 120.5(14) . . ?
C15 C14 C13 118.8(13) . . ?
C60 C59 N5 110.2(16) . . ?
C60 C59 C67 128.3(16) . . ?
C67 C59 N5 121.4(16) . . ?
C41 C42 C46 120.0(13) . . ?
C43 C42 C41 119.8(14) . . ?
C43 C42 C46 120.0(15) . . ?
C9 C1 N1 115.8(15) . . ?
C2 C1 N1 116.5(16) . . ?
C2 C1 C9 127.7(16) . . ?
C101 C102 H102 119.8 . . ?
C95 C102 H102 119.8 . . ?
C95 C102 C101 120.4(13) . . ?
C92 C85 C84 115.7(12) . . ?
C92 C85 C80 123.1(13) . . ?
C84 C85 C80 120.9(13) . . ?
C1 C9 C10 125.7(15) . . ?
C8 C9 C1 114.3(16) . . ?
C8 C9 C10 119.9(16) . . ?
C100 C101 C102 121.2(13) . . ?
C100 C101 H101 119.4 . . ?
C102 C101 H101 119.4 . . ?
C25 C20 C21 119.7(13) . . ?
C19 C20 C21 114.6(13) . . ?
C19 C20 C25 125.5(13) . . ?
O16 C104 N8 122.1(13) . . ?
O16 C104 C100 121.6(13) . . ?
N8 C104 C100 116.3(12) . . ?
C105 C113 C114 120.7(13) . . ?
C112 C113 C105 115.2(15) . . ?
C112 C113 C114 124.0(16) . . ?
C23 C22 C21 113.1(13) . . ?
C23 C22 C27 127.8(13) . . ?
C27 C22 C21 118.6(12) . . ?
C94 C95 C90 121.1(13) . . ?
C94 C95 C102 118.2(13) . . ?
C102 C95 C90 120.1(13) . . ?
N3 C44 C43 111.6(13) . . ?
C37 C44 N3 125.5(13) . . ?
C37 C44 C43 122.2(13) . . ?
C73 C72 C76 121.4(13) . . ?
C73 C72 C71 121.0(13) . . ?
C76 C72 C71 117.6(13) . . ?
C40 C41 C42 117.3(13) . . ?
C36 C41 C42 120.0(13) . . ?
C36 C41 C40 122.2(14) . . ?
C31 C26 C25 122.5(13) . . ?
C31 C26 C27 117.7(13) . . ?
C25 C26 C27 118.5(13) . . ?
C31 C30 C35 121.0(13) . . ?
C29 C30 C31 117.9(13) . . ?
C29 C30 C35 120.9(13) . . ?
C47 C55 C54 113.7(17) . . ?
C47 C55 C56 125.9(17) . . ?
C56 C55 C54 120.4(17) . . ?
C22 C23 N2 120.3(13) . . ?
C24 C23 N2 115.6(13) . . ?
C24 C23 C22 123.4(14) . . ?
C76 C77 N6 111.6(13) . . ?
C78 C77 C76 124.9(14) . . ?
C78 C77 N6 122.3(13) . . ?
N4 C47 C48 113.7(15) . . ?
C55 C47 N4 118.8(17) . . ?
C55 C47 C48 127.3(16) . . ?
C73 C79 C78 120.3(13) . . ?
C73 C79 C80 119.3(13) . . ?
C80 C79 C78 120.4(12) . . ?
C65 C66 H66 122.6 . . ?
C65 C66 C67 114.9(18) . . ?
C67 C66 H66 122.6 . . ?
C31 C32 C37 123.7(13) . . ?
C31 C32 C33 114.4(13) . . ?
C37 C32 C33 120.2(14) . . ?
C98 C97 H97 121.4 . . ?
C98 C97 C96 117.3(14) . . ?
C96 C97 H97 121.4 . . ?
C72 C73 C79 119.4(14) . . ?
C72 C73 C74 119.3(13) . . ?
C79 C73 C74 120.8(14) . . ?
C99 C98 C103 124.9(13) . . ?
C97 C98 C103 114.5(13) . . ?
C97 C98 C99 120.4(13) . . ?
C85 C92 H92 118.9 . . ?
C91 C92 C85 122.2(14) . . ?
C91 C92 H92 118.9 . . ?
C47 C48 C49 129.0(15) . . ?
C52 C48 C47 114.1(16) . . ?
C52 C48 C49 116.5(16) . . ?
C15 C16 C17 118.6(13) . . ?
C24 C16 C15 121.3(14) . . ?
C24 C16 C17 120.1(13) . . ?
C97 C96 N7 110.2(13) . . ?
C93 C96 C97 124.2(14) . . ?
C93 C96 N7 125.6(13) . . ?
C23 C24 H24 119.5 . . ?
C16 C24 C23 121.1(15) . . ?
C16 C24 H24 119.5 . . ?
C72 C76 H76 121.2 . . ?
C77 C76 C72 117.6(14) . . ?
C77 C76 H76 121.2 . . ?
C77 C78 C79 115.8(13) . . ?
C77 C78 C83 129.1(13) . . ?
C79 C78 C83 115.0(13) . . ?
C26 C27 C22 119.5(13) . . ?
C34 C27 C22 120.2(13) . . ?
C34 C27 C26 120.0(13) . . ?
N1 C13 C14 120.4(14) . . ?
O1 C13 N1 117.5(14) . . ?
O1 C13 C14 121.8(14) . . ?
C64 C60 C61 118.8(17) . . ?
C59 C60 C64 114.9(18) . . ?
C59 C60 C61 126.2(16) . . ?
C64 C65 H65 116.2 . . ?
C66 C65 C64 127.5(16) . . ?
C66 C65 H65 116.2 . . ?
C59 C67 C66 116.2(16) . . ?
C59 C67 C68 128.6(15) . . ?
C66 C67 C68 115.0(17) . . ?
C41 C40 C45 122.5(14) . . ?
C39 C40 C41 117.0(14) . . ?
C39 C40 C45 120.5(14) . . ?
C37 C36 C35 122.3(13) . . ?
C41 C36 C37 121.1(14) . . ?
C41 C36 C35 115.8(13) . . ?
C111 C110 H110 120.1 . . ?
C111 C110 C106 119.7(16) . . ?
C106 C110 H110 120.1 . . ?
C89 C88 C93 119.9(13) . . ?
C87 C88 C89 119.6(13) . . ?
C87 C88 C93 120.2(13) . . ?
C73 C74 C75 121.0(14) . . ?
C82 C74 C73 118.4(13) . . ?
C82 C74 C75 120.2(14) . . ?
C89 C84 C85 121.9(13) . . ?
C89 C84 C83 122.1(13) . . ?
C85 C84 C83 115.9(12) . . ?
N4 C45 C40 116.9(13) . . ?
O7 C45 N4 121.5(14) . . ?
O7 C45 C40 120.5(14) . . ?
C42 C43 C44 119.2(15) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C18 C19 C20 125.6(13) . . ?
C18 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
C79 C80 C85 120.7(13) . . ?
C81 C80 C85 121.1(13) . . ?
C81 C80 C79 117.6(13) . . ?
O9 C71 N5 121.2(13) . . ?
O9 C71 C72 122.7(13) . . ?
N5 C71 C72 116.1(14) . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.5(13) . . ?
C28 C29 H29 119.3 . . ?
C25 C28 H28 119.4 . . ?
C29 C28 C25 121.2(14) . . ?
C29 C28 H28 119.4 . . ?
C1 C2 C3 123.4(15) . . ?
C6 C2 C1 110.9(17) . . ?
C6 C2 C3 125.4(17) . . ?
C84 C83 C78 125.3(13) . . ?
C86 C83 C78 116.6(13) . . ?
C86 C83 C84 116.0(12) . . ?
C36 C35 C30 117.1(12) . . ?
C38 C35 C30 120.9(14) . . ?
C38 C35 C36 122.0(14) . . ?
C113 C112 H112 118.9 . . ?
C111 C112 C113 122.2(17) . . ?
C111 C112 H112 118.9 . . ?
C54 C53 H53 117.4 . . ?
C54 C53 C52 125.3(17) . . ?
C52 C53 H53 117.4 . . ?
C60 C61 H61 106.7 . . ?
C60 C61 C63 114.2(14) . . ?
C63 C61 H61 106.7 . . ?
C62 C61 C60 115.8(16) . . ?
C62 C61 H61 106.7 . . ?
C62 C61 C63 106.1(16) . . ?
C110 C111 H111 118.5 . . ?
C112 C111 C110 123.0(16) . . ?
C112 C111 H111 118.5 . . ?
C27 C34 H34 119.7 . . ?
C33 C34 C27 120.6(14) . . ?
C33 C34 H34 119.7 . . ?
O10 C75 N5 122.2(14) . . ?
O10 C75 C74 122.5(14) . . ?
N5 C75 C74 115.2(13) . . ?
C9 C8 H8 122.9 . . ?
C7 C8 C9 114.3(17) . . ?
C7 C8 H8 122.9 . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(17) . . ?
C53 C54 H54 119.6 . . ?
C74 C82 H82 119.0 . . ?
C74 C82 C81 122.1(14) . . ?
C81 C82 H82 119.0 . . ?
C40 C39 H39 118.3 . . ?
C38 C39 C40 123.4(14) . . ?
C38 C39 H39 118.3 . . ?
C8 C7 H7 113.9 . . ?
C6 C7 C8 132.2(19) . . ?
C6 C7 H7 113.9 . . ?
C90 C91 H91 118.3 . . ?
C92 C91 C90 123.5(14) . . ?
C92 C91 H91 118.3 . . ?
C105 C106 C110 116.2(16) . . ?
C105 C106 C107 126.1(15) . . ?
C107 C106 C110 117.4(15) . . ?
C55 C56 H56 107.5 . . ?
C55 C56 C58 108.9(14) . . ?
C55 C56 C57 117.4(15) . . ?
C58 C56 H56 107.5 . . ?
C57 C56 H56 107.5 . . ?
C57 C56 C58 107.6(15) . . ?
C80 C81 C82 121.4(14) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C9 C10 H10 102.1 . . ?
C12 C10 C9 109.7(15) . . ?
C12 C10 H10 102.1 . . ?
C11 C10 C9 109.0(15) . . ?
C11 C10 H10 102.1 . . ?
C11 C10 C12 128.1(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(14) . . ?
C34 C33 H33 119.3 . . ?
C2 C6 H6 119.8 . . ?
C7 C6 C2 120.5(19) . . ?
C7 C6 H6 119.8 . . ?
C113 C114 H114 109.0 . . ?
C115 C114 C113 108.4(13) . . ?
C115 C114 H114 109.0 . . ?
C116 C114 C113 109.8(14) . . ?
C116 C114 H114 109.0 . . ?
C116 C114 C115 111.6(15) . . ?
C67 C68 H68 104.2 . . ?
C69 C68 C67 110.1(15) . . ?
C69 C68 H68 104.2 . . ?
C69 C68 C70 124.9(19) . . ?
C70 C68 C67 107.3(15) . . ?
C70 C68 H68 104.2 . . ?
C2 C3 H3 102.6 . . ?
C4 C3 C2 110.5(14) . . ?
C4 C3 H3 102.6 . . ?
C4 C3 C5 120.5(17) . . ?
C5 C3 C2 115.0(15) . . ?
C5 C3 H3 102.6 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C38 C39 119.0(14) . . ?
C35 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C88 C87 H87 121.5 . . ?
C88 C87 C86 116.9(14) . . ?
C86 C87 H87 121.5 . . ?
C83 C86 C87 122.5(13) . . ?
C83 C86 H86 118.8 . . ?
C87 C86 H86 118.8 . . ?
N1 C17 C16 118.3(13) . . ?
O2 C17 N1 120.7(14) . . ?
O2 C17 C16 120.5(14) . . ?
C106 C107 H107 105.9 . . ?
C106 C107 C109 119.6(14) . . ?
C106 C107 C108 110.4(13) . . ?
C109 C107 H107 105.9 . . ?
C109 C107 C108 108.2(14) . . ?
C108 C107 H107 105.9 . . ?
C48 C52 H52 120.9 . . ?
C53 C52 C48 118.3(17) . . ?
C53 C52 H52 120.9 . . ?
C48 C49 H49 103.9 . . ?
C51 C49 C48 115.1(15) . . ?
C51 C49 H49 103.9 . . ?
C50 C49 C48 114.6(16) . . ?
C50 C49 H49 103.9 . . ?
C50 C49 C51 113.4(17) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C114 C115 H11A 109.5 . . ?
C114 C115 H11B 109.5 . . ?
C114 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C114 C116 H11D 109.5 . . ?
C114 C116 H11E 109.5 . . ?
C114 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 C46 C42 118.1(15) . . ?
O8 C46 N4 120.8(15) . . ?
O8 C46 C42 121.0(14) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C11 H11G 109.5 . . ?
C10 C11 H11H 109.5 . . ?
C10 C11 H11I 109.5 . . ?
H11G C11 H11H 109.5 . . ?
H11G C11 H11I 109.5 . . ?
H11H C11 H11I 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C107 C109 H10A 109.5 . . ?
C107 C109 H10B 109.5 . . ?
C107 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O13 N7 C96 123.7(17) . . ?
O14 N7 C96 120.1(16) . . ?
O14 N7 O13 116.1(16) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C94 C93 C88 116.2(12) . . ?
C96 C93 C94 118.1(13) . . ?
C96 C93 C88 125.0(14) . . ?
O11A N6 C77 106.0(16) . . ?
O12A N6 C77 127.7(19) . . ?
O12A N6 O11A 126(2) . . ?
Cl1 C117 Cl4 107.0(12) . . ?
Cl1 C117 H117 110.2 . . ?
Cl4 C117 H117 110.2 . . ?
Cl6 C117 Cl1 110.2(12) . . ?
Cl6 C117 Cl4 109.0(11) . . ?
Cl6 C117 H117 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 C103 C98 C99 -179.9(17) . . . . ?
O15 C103 C98 C97 3(3) . . . . ?
N1 C1 C9 C8 -178.3(13) . . . . ?
N1 C1 C9 C10 -2(2) . . . . ?
N1 C1 C2 C6 177.4(13) . . . . ?
N1 C1 C2 C3 -7(2) . . . . ?
N2 C23 C24 C16 171.4(16) . . . . ?
N8 C105 C113 C112 -178.5(13) . . . . ?
N8 C105 C113 C114 -1(2) . . . . ?
N8 C105 C106 C110 -179.6(13) . . . . ?
N8 C105 C106 C107 -6(3) . . . . ?
N8 C103 C98 C99 0(2) . . . . ?
N8 C103 C98 C97 -176.9(15) . . . . ?
N4 C47 C48 C52 177.2(13) . . . . ?
N4 C47 C48 C49 5(2) . . . . ?
O6 N3 C44 C37 -77(2) . . . . ?
O6 N3 C44 C43 94.1(17) . . . . ?
N3 C44 C43 C42 -177.1(16) . . . . ?
C105 N8 C103 O15 1(2) . . . . ?
C105 N8 C103 C98 -178.9(14) . . . . ?
C105 N8 C104 O16 1(2) . . . . ?
C105 N8 C104 C100 -177.0(14) . . . . ?
C105 C113 C112 C111 0(2) . . . . ?
C105 C113 C114 C115 -124.6(15) . . . . ?
C105 C113 C114 C116 113.3(17) . . . . ?
C105 C106 C107 C109 152.5(17) . . . . ?
C105 C106 C107 C108 -81(2) . . . . ?
O4 N2 C23 C22 -115.8(18) . . . . ?
O4 N2 C23 C24 55(2) . . . . ?
O5 N3 C44 C37 110(2) . . . . ?
O5 N3 C44 C43 -79.2(19) . . . . ?
N5 C59 C60 C64 -178.8(13) . . . . ?
N5 C59 C60 C61 5(2) . . . . ?
N5 C59 C67 C66 176.6(13) . . . . ?
N5 C59 C67 C68 2(3) . . . . ?
C94 C99 C100 C101 -3(2) . . . . ?
C94 C99 C100 C104 -175.8(15) . . . . ?
C94 C99 C98 C103 -179.7(15) . . . . ?
C94 C99 C98 C97 -3(3) . . . . ?
O3 N2 C23 C22 70(2) . . . . ?
O3 N2 C23 C24 -119.6(16) . . . . ?
C31 C26 C27 C22 -178.6(15) . . . . ?
C31 C26 C27 C34 -6(2) . . . . ?
C31 C30 C29 C28 -10(2) . . . . ?
C31 C30 C35 C36 -3(2) . . . . ?
C31 C30 C35 C38 178.3(16) . . . . ?
C31 C32 C33 C34 -14(2) . . . . ?
C90 C89 C88 C87 -172.0(16) . . . . ?
C90 C89 C88 C93 1(3) . . . . ?
C90 C89 C84 C85 3(3) . . . . ?
C90 C89 C84 C83 -173.7(16) . . . . ?
C21 C15 C14 C18 -4(2) . . . . ?
C21 C15 C14 C13 177.9(15) . . . . ?
C21 C15 C16 C24 9(3) . . . . ?
C21 C15 C16 C17 -171.5(15) . . . . ?
C21 C20 C19 C18 -5(3) . . . . ?
C21 C22 C23 N2 -169.3(15) . . . . ?
C21 C22 C23 C24 21(2) . . . . ?
C21 C22 C27 C26 4(2) . . . . ?
C21 C22 C27 C34 -168.5(15) . . . . ?
C18 C14 C13 N1 175.3(15) . . . . ?
C18 C14 C13 O1 2(3) . . . . ?
C103 N8 C105 C113 94.7(17) . . . . ?
C103 N8 C105 C106 -81.1(19) . . . . ?
C103 N8 C104 O16 -176.1(15) . . . . ?
C103 N8 C104 C100 6(2) . . . . ?
C25 C20 C19 C18 -179.1(16) . . . . ?
C25 C26 C27 C22 -11(2) . . . . ?
C25 C26 C27 C34 161.7(16) . . . . ?
C89 C90 C95 C94 -6(2) . . . . ?
C89 C90 C95 C102 -177.4(16) . . . . ?
C89 C90 C91 C92 1(3) . . . . ?
C89 C88 C87 C86 -19(2) . . . . ?
C89 C88 C93 C94 -8(2) . . . . ?
C89 C88 C93 C96 -178.2(17) . . . . ?
C89 C84 C83 C78 -171.0(16) . . . . ?
C89 C84 C83 C86 -8(3) . . . . ?
C99 C94 C95 C90 -179.3(15) . . . . ?
C99 C94 C95 C102 -8(3) . . . . ?
C99 C94 C93 C96 -3(2) . . . . ?
C99 C94 C93 C88 -173.6(15) . . . . ?
C99 C100 C101 C102 5(2) . . . . ?
C99 C100 C104 O16 173.7(16) . . . . ?
C99 C100 C104 N8 -8(2) . . . . ?
C37 C44 C43 C42 -6(3) . . . . ?
C37 C32 C33 C34 179.9(15) . . . . ?
C37 C36 C35 C30 4(2) . . . . ?
C37 C36 C35 C38 -176.8(16) . . . . ?
C64 C60 C61 C63 -56(2) . . . . ?
C64 C60 C61 C62 68(2) . . . . ?
C15 C21 C20 C25 179.5(16) . . . . ?
C15 C21 C20 C19 5(2) . . . . ?
C15 C21 C22 C23 -9(2) . . . . ?
C15 C21 C22 C27 178.8(15) . . . . ?
C15 C14 C13 N1 -7(2) . . . . ?
C15 C14 C13 O1 179.6(16) . . . . ?
C15 C16 C24 C23 2(3) . . . . ?
C15 C16 C17 N1 -6(2) . . . . ?
C15 C16 C17 O2 -177.7(16) . . . . ?
C100 C99 C98 C103 -2(2) . . . . ?
C100 C99 C98 C97 174.1(15) . . . . ?
C14 C18 C19 C20 0(3) . . . . ?
C14 C15 C16 C24 178.5(16) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C59 N5 C71 O9 -1(3) . . . . ?
C59 N5 C71 C72 176.1(15) . . . . ?
C59 N5 C75 O10 5(3) . . . . ?
C59 N5 C75 C74 -177.6(15) . . . . ?
C59 C60 C61 C63 120.4(19) . . . . ?
C59 C60 C61 C62 -116(2) . . . . ?
C59 C67 C68 C69 103(2) . . . . ?
C59 C67 C68 C70 -118.0(19) . . . . ?
C42 C41 C40 C45 0(3) . . . . ?
C42 C41 C40 C39 -178.5(16) . . . . ?
C42 C41 C36 C37 -10(3) . . . . ?
C42 C41 C36 C35 179.2(16) . . . . ?
C1 N1 C13 O1 -7(2) . . . . ?
C1 N1 C13 C14 179.3(15) . . . . ?
C1 N1 C17 C16 -173.0(14) . . . . ?
C1 N1 C17 O2 -1(2) . . . . ?
C1 C9 C8 C7 0(2) . . . . ?
C1 C9 C10 C12 119.7(18) . . . . ?
C1 C9 C10 C11 -95.5(19) . . . . ?
C1 C2 C6 C7 1(2) . . . . ?
C1 C2 C3 C4 121.4(18) . . . . ?
C1 C2 C3 C5 -98(2) . . . . ?
C85 C92 C91 C90 -3(3) . . . . ?
C85 C84 C83 C78 12(3) . . . . ?
C85 C84 C83 C86 175.6(15) . . . . ?
C85 C80 C81 C82 176.2(15) . . . . ?
C9 C1 C2 C6 -3(2) . . . . ?
C9 C1 C2 C3 172.0(16) . . . . ?
C9 C8 C7 C6 -2(3) . . . . ?
C101 C100 C104 O16 1(3) . . . . ?
C101 C100 C104 N8 179.2(15) . . . . ?
C101 C102 C95 C94 10(2) . . . . ?
C101 C102 C95 C90 -178.9(14) . . . . ?
C20 C21 C15 C14 0(2) . . . . ?
C20 C21 C15 C16 169.7(15) . . . . ?
C20 C21 C22 C23 176.7(15) . . . . ?
C20 C21 C22 C27 4(2) . . . . ?
C20 C25 C26 C31 176.4(16) . . . . ?
C20 C25 C26 C27 10(3) . . . . ?
C20 C25 C28 C29 -178.5(15) . . . . ?
C104 N8 C105 C113 -82.6(18) . . . . ?
C104 N8 C105 C106 101.5(18) . . . . ?
C104 N8 C103 O15 178.0(15) . . . . ?
C104 N8 C103 C98 -2(2) . . . . ?
C104 C100 C101 C102 177.9(14) . . . . ?
C113 C105 C106 C110 5(2) . . . . ?
C113 C105 C106 C107 178.4(15) . . . . ?
C113 C112 C111 C110 0(3) . . . . ?
C22 C21 C15 C14 -174.7(15) . . . . ?
C22 C21 C15 C16 -5(2) . . . . ?
C22 C21 C20 C25 -6(2) . . . . ?
C22 C21 C20 C19 178.9(15) . . . . ?
C22 C23 C24 C16 -18(3) . . . . ?
C22 C27 C34 C33 179.8(15) . . . . ?
C95 C94 C99 C100 5(3) . . . . ?
C95 C94 C99 C98 -177.9(17) . . . . ?
C95 C94 C93 C96 178.7(16) . . . . ?
C95 C94 C93 C88 8(2) . . . . ?
C95 C90 C89 C88 6(3) . . . . ?
C95 C90 C89 C84 -173.9(15) . . . . ?
C95 C90 C91 C92 173.6(16) . . . . ?
C95 C102 C101 C100 -9(2) . . . . ?
C44 C37 C32 C31 -179.9(17) . . . . ?
C44 C37 C32 C33 -16(3) . . . . ?
C44 C37 C36 C41 6(3) . . . . ?
C44 C37 C36 C35 175.6(16) . . . . ?
C72 C73 C74 C75 -7(3) . . . . ?
C72 C73 C74 C82 179.5(18) . . . . ?
C41 C42 C43 C44 1(3) . . . . ?
C41 C42 C46 N4 4(3) . . . . ?
C41 C42 C46 O8 -175.3(17) . . . . ?
C41 C40 C45 N4 6(3) . . . . ?
C41 C40 C45 O7 173.9(16) . . . . ?
C41 C40 C39 C38 4(3) . . . . ?
C41 C36 C35 C30 174.8(15) . . . . ?
C41 C36 C35 C38 -6(3) . . . . ?
C26 C31 C30 C29 7(2) . . . . ?
C26 C31 C30 C35 -178.3(15) . . . . ?
C26 C31 C32 C37 -178.9(16) . . . . ?
C26 C31 C32 C33 16(2) . . . . ?
C26 C25 C20 C21 -1(3) . . . . ?
C26 C25 C20 C19 173.4(17) . . . . ?
C26 C25 C28 C29 9(2) . . . . ?
C26 C27 C34 C33 7(2) . . . . ?
C30 C31 C26 C25 4(3) . . . . ?
C30 C31 C26 C27 170.3(15) . . . . ?
C30 C31 C32 C37 4(3) . . . . ?
C30 C31 C32 C33 -160.9(14) . . . . ?
C30 C29 C28 C25 1(3) . . . . ?
C30 C35 C38 C39 -176.1(15) . . . . ?
C55 C47 C48 C52 -8(2) . . . . ?
C55 C47 C48 C49 179.6(17) . . . . ?
C23 C22 C27 C26 -166.7(16) . . . . ?
C23 C22 C27 C34 20(3) . . . . ?
C77 C78 C83 C84 166.6(18) . . . . ?
C77 C78 C83 C86 4(3) . . . . ?
C47 N4 C45 O7 10(3) . . . . ?
C47 N4 C45 C40 178.3(15) . . . . ?
C47 N4 C46 O8 -3(3) . . . . ?
C47 N4 C46 C42 177.0(15) . . . . ?
C47 C55 C54 C53 2(2) . . . . ?
C47 C55 C56 C58 -86(2) . . . . ?
C47 C55 C56 C57 151.9(17) . . . . ?
C47 C48 C52 C53 8(2) . . . . ?
C47 C48 C49 C51 105(2) . . . . ?
C47 C48 C49 C50 -120.3(19) . . . . ?
C79 C73 C74 C75 -179.7(16) . . . . ?
C79 C73 C74 C82 7(3) . . . . ?
C79 C78 C83 C84 -11(3) . . . . ?
C79 C78 C83 C86 -174.5(15) . . . . ?
C79 C80 C81 C82 5(3) . . . . ?
C66 C67 C68 C69 -71.3(19) . . . . ?
C66 C67 C68 C70 67.4(19) . . . . ?
C32 C31 C26 C25 -173.2(17) . . . . ?
C32 C31 C26 C27 -6(3) . . . . ?
C32 C31 C30 C29 -175.7(16) . . . . ?
C32 C31 C30 C35 -1(2) . . . . ?
C32 C37 C44 N3 -11(3) . . . . ?
C32 C37 C44 C43 179.4(16) . . . . ?
C32 C37 C36 C41 -171.7(16) . . . . ?
C32 C37 C36 C35 -2(3) . . . . ?
C97 C96 N7 O13 94.4(18) . . . . ?
C97 C96 N7 O14 -80.9(19) . . . . ?
C97 C96 C93 C94 2(3) . . . . ?
C97 C96 C93 C88 171.5(15) . . . . ?
C73 C72 C76 C77 -4(3) . . . . ?
C73 C72 C71 O9 169.3(17) . . . . ?
C73 C72 C71 N5 -7(3) . . . . ?
C73 C79 C78 C77 4(3) . . . . ?
C73 C79 C78 C83 -178.0(15) . . . . ?
C73 C79 C80 C85 -172.6(15) . . . . ?
C73 C79 C80 C81 -1(3) . . . . ?
C73 C74 C75 O10 -173.1(17) . . . . ?
C73 C74 C75 N5 10(2) . . . . ?
C73 C74 C82 C81 -4(3) . . . . ?
C98 C99 C100 C101 179.3(15) . . . . ?
C98 C99 C100 C104 7(2) . . . . ?
C98 C97 C96 N7 -179.3(15) . . . . ?
C98 C97 C96 C93 -1(3) . . . . ?
C92 C85 C84 C89 -4(3) . . . . ?
C92 C85 C84 C83 172.9(15) . . . . ?
C92 C85 C80 C79 176.8(16) . . . . ?
C92 C85 C80 C81 6(3) . . . . ?
C16 C15 C14 C18 -174.3(16) . . . . ?
C16 C15 C14 C13 8(3) . . . . ?
C96 C97 C98 C103 178.5(14) . . . . ?
C96 C97 C98 C99 2(2) . . . . ?
C24 C16 C17 N1 174.0(16) . . . . ?
C24 C16 C17 O2 2(3) . . . . ?
C76 C72 C73 C79 -1(3) . . . . ?
C76 C72 C73 C74 -173.0(16) . . . . ?
C76 C72 C71 O9 -11(3) . . . . ?
C76 C72 C71 N5 171.7(15) . . . . ?
C76 C77 C78 C79 -9(3) . . . . ?
C76 C77 C78 C83 173.0(17) . . . . ?
C76 C77 N6 O11A 121.3(19) . . . . ?
C76 C77 N6 O12A -58(3) . . . . ?
C78 C77 C76 C72 9(3) . . . . ?
C78 C77 N6 O11A -71(2) . . . . ?
C78 C77 N6 O12A 110(3) . . . . ?
C78 C79 C73 C72 1(3) . . . . ?
C78 C79 C73 C74 173.0(16) . . . . ?
C78 C79 C80 C85 10(3) . . . . ?
C78 C79 C80 C81 -178.9(16) . . . . ?
C78 C83 C86 C87 160.0(15) . . . . ?
C27 C22 C23 N2 2(3) . . . . ?
C27 C22 C23 C24 -167.8(17) . . . . ?
C27 C34 C33 C32 4(2) . . . . ?
C13 N1 C1 C9 -83.4(18) . . . . ?
C13 N1 C1 C2 96.1(18) . . . . ?
C13 N1 C17 C16 7(2) . . . . ?
C13 N1 C17 O2 178.7(15) . . . . ?
C60 C64 C65 C66 -5(3) . . . . ?
C60 C59 C67 C66 -6(3) . . . . ?
C60 C59 C67 C68 179.8(17) . . . . ?
C65 C64 C60 C59 2(2) . . . . ?
C65 C64 C60 C61 178.6(14) . . . . ?
C65 C66 C67 C59 3(2) . . . . ?
C65 C66 C67 C68 177.9(14) . . . . ?
C67 C59 C60 C64 3(3) . . . . ?
C67 C59 C60 C61 -173.3(16) . . . . ?
C67 C66 C65 C64 2(2) . . . . ?
C40 C41 C36 C37 177.3(16) . . . . ?
C40 C41 C36 C35 7(3) . . . . ?
C40 C39 C38 C35 -4(3) . . . . ?
C36 C37 C44 N3 172.3(16) . . . . ?
C36 C37 C44 C43 2(3) . . . . ?
C36 C37 C32 C31 -3(3) . . . . ?
C36 C37 C32 C33 161.5(15) . . . . ?
C36 C41 C40 C45 172.4(16) . . . . ?
C36 C41 C40 C39 -6(3) . . . . ?
C36 C35 C38 C39 5(3) . . . . ?
C110 C106 C107 C109 -34(2) . . . . ?
C110 C106 C107 C108 92.6(16) . . . . ?
C88 C89 C84 C85 -177.1(16) . . . . ?
C88 C89 C84 C83 6(3) . . . . ?
C88 C87 C86 C83 18(2) . . . . ?
C74 C82 C81 C80 -2(3) . . . . ?
C84 C89 C88 C87 8(3) . . . . ?
C84 C89 C88 C93 -178.7(15) . . . . ?
C84 C85 C92 C91 4(3) . . . . ?
C84 C85 C80 C79 -9(3) . . . . ?
C84 C85 C80 C81 -179.9(16) . . . . ?
C84 C83 C86 C87 -5(2) . . . . ?
C45 N4 C47 C55 93.8(19) . . . . ?
C45 N4 C47 C48 -90.9(18) . . . . ?
C45 N4 C46 O8 -179.1(17) . . . . ?
C45 N4 C46 C42 1(3) . . . . ?
C45 C40 C39 C38 -174.0(16) . . . . ?
C43 C42 C41 C40 179.3(16) . . . . ?
C43 C42 C41 C36 6(3) . . . . ?
C43 C42 C46 N4 -179.6(16) . . . . ?
C43 C42 C46 O8 1(3) . . . . ?
C19 C18 C14 C15 5(2) . . . . ?
C19 C18 C14 C13 -177.7(15) . . . . ?
C80 C85 C92 C91 178.5(16) . . . . ?
C80 C85 C84 C89 -178.7(16) . . . . ?
C80 C85 C84 C83 -2(2) . . . . ?
C80 C79 C73 C72 -177.1(16) . . . . ?
C80 C79 C73 C74 -5(3) . . . . ?
C80 C79 C78 C77 -178.4(16) . . . . ?
C80 C79 C78 C83 0(2) . . . . ?
C71 N5 C59 C60 94.8(18) . . . . ?
C71 N5 C59 C67 -87.1(19) . . . . ?
C71 N5 C75 O10 170.8(17) . . . . ?
C71 N5 C75 C74 -12(3) . . . . ?
C71 C72 C73 C79 178.5(16) . . . . ?
C71 C72 C73 C74 6(3) . . . . ?
C71 C72 C76 C77 176.8(16) . . . . ?
C29 C30 C35 C36 171.4(16) . . . . ?
C29 C30 C35 C38 -7(3) . . . . ?
C28 C25 C20 C21 -172.4(15) . . . . ?
C28 C25 C20 C19 2(3) . . . . ?
C28 C25 C26 C31 -12(3) . . . . ?
C28 C25 C26 C27 -178.5(15) . . . . ?
C2 C1 C9 C8 2(2) . . . . ?
C2 C1 C9 C10 178.3(15) . . . . ?
C35 C30 C29 C28 175.8(15) . . . . ?
C112 C113 C114 C115 52(2) . . . . ?
C112 C113 C114 C116 -70(2) . . . . ?
C111 C110 C106 C105 -4(2) . . . . ?
C111 C110 C106 C107 -178.6(14) . . . . ?
C75 N5 C59 C60 -98.5(18) . . . . ?
C75 N5 C59 C67 80(2) . . . . ?
C75 N5 C71 O9 -165.8(17) . . . . ?
C75 N5 C71 C72 11(3) . . . . ?
C75 C74 C82 C81 -176.7(15) . . . . ?
C8 C9 C10 C12 -64.5(19) . . . . ?
C8 C9 C10 C11 80(2) . . . . ?
C8 C7 C6 C2 1(3) . . . . ?
C54 C55 C47 N4 177.7(13) . . . . ?
C54 C55 C47 C48 3(2) . . . . ?
C54 C55 C56 C58 95.3(18) . . . . ?
C54 C55 C56 C57 -27(2) . . . . ?
C54 C53 C52 C48 -4(3) . . . . ?
C82 C74 C75 O10 0(3) . . . . ?
C82 C74 C75 N5 -177.2(17) . . . . ?
C39 C40 C45 N4 -176.3(16) . . . . ?
C39 C40 C45 O7 -8(3) . . . . ?
C91 C90 C89 C88 178.5(15) . . . . ?
C91 C90 C89 C84 -1(2) . . . . ?
C91 C90 C95 C94 -178.4(16) . . . . ?
C91 C90 C95 C102 11(2) . . . . ?
C106 C105 C113 C112 -3(2) . . . . ?
C106 C105 C113 C114 174.3(15) . . . . ?
C106 C110 C111 C112 2(2) . . . . ?
C56 C55 C47 N4 -1(3) . . . . ?
C56 C55 C47 C48 -176.1(15) . . . . ?
C56 C55 C54 C53 -178.9(15) . . . . ?
C10 C9 C8 C7 -175.8(14) . . . . ?
C6 C2 C3 C4 -64(2) . . . . ?
C6 C2 C3 C5 76(2) . . . . ?
C114 C113 C112 C111 -176.9(15) . . . . ?
C3 C2 C6 C7 -173.7(16) . . . . ?
C87 C88 C93 C94 165.1(15) . . . . ?
C87 C88 C93 C96 -5(3) . . . . ?
C17 N1 C1 C9 96.5(18) . . . . ?
C17 N1 C1 C2 -84.0(19) . . . . ?
C17 N1 C13 O1 173.0(15) . . . . ?
C17 N1 C13 C14 -1(2) . . . . ?
C17 C16 C24 C23 -177.5(15) . . . . ?
C52 C48 C49 C51 -67(2) . . . . ?
C52 C48 C49 C50 67(2) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
C49 C48 C52 C53 -178.7(15) . . . . ?
C46 N4 C47 C55 -82(2) . . . . ?
C46 N4 C47 C48 93.2(18) . . . . ?
C46 N4 C45 O7 -174.3(16) . . . . ?
C46 N4 C45 C40 -6(3) . . . . ?
C46 C42 C41 C40 -5(2) . . . . ?
C46 C42 C41 C36 -177.4(15) . . . . ?
C46 C42 C43 C44 -174.8(15) . . . . ?
N7 C96 C93 C94 179.7(16) . . . . ?
N7 C96 C93 C88 -11(3) . . . . ?
C93 C94 C99 C100 -173.6(15) . . . . ?
C93 C94 C99 C98 4(2) . . . . ?
C93 C94 C95 C90 -1(3) . . . . ?
C93 C94 C95 C102 170.2(15) . . . . ?
C93 C96 N7 O13 -84(2) . . . . ?
C93 C96 N7 O14 101(2) . . . . ?
C93 C88 C87 C86 167.3(14) . . . . ?
N6 C77 C76 C72 176.9(15) . . . . ?
N6 C77 C78 C79 -175.4(15) . . . . ?
N6 C77 C78 C83 7(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 639 electrons were 
found in a volume of 2393Å³ in 1 void per unit cell. 
This is consistent with the presence of 4[CHCl3], 2[C6H14] per Formula Unit 
which account for 664 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.132 -0.290 0.210 2392.5 638.9 '8 CHLOROFORM,4 HEXANE'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
