# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2245058'
loop_
_audit_author_name
_audit_author_address
'Mingyan Wu'
;Fujian Institute of Research on the Structure of Matter,  Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2023-02-27 deposited with the CCDC.	2023-04-04 downloaded from the CCDC.
;
_audit_creation_date             2023-02-25
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H54 N6'
_chemical_formula_sum            'C75 H54 N6'
_chemical_formula_weight         1039.24
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.768
_cell_length_b                   36.406
_cell_length_c                   9.542
_cell_angle_alpha                90
_cell_angle_beta                 95.27
_cell_angle_gamma                90
_cell_volume                     6491.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14432
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      59.9440
_cell_measurement_theta_min      2.1260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            49070
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        56.8247
_diffrn_reflns_theta_max         60.4370
_diffrn_reflns_theta_min         2.1101
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.9944
_diffrn_measured_fraction_theta_max 0.9646
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9702
_reflns_number_total             14344
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00060(15)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2300P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3040
_refine_ls_wR_factor_ref         0.3321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H11(0.05) H15(0.043) H17(0.048) H18(0.042) H20(0.052) H21(0.042)
 H22(0.042) H23(0.043) H24(0.052) H25(0.046) H30(0.053) H31(0.053) H32(0.05)
 H33(0.053) H34(0.051) H36(0.056) H38(0.054) H41(0.05) H42(0.05) H43(0.052)
 H44(0.056) H45(0.055) H47(0.059) H48(0.062) H49(0.055) H50(0.068) H52(0.065)
 H54(0.074) H55(0.066) H56(0.063) H57(0.073) H58(0.067) H59(0.069) H60(0.07)
 H61(0.065) H62(0.075) H63(0.073) H64(0.083) H66(0.07) H4(0.09) H1(0.091)
 H2(0.085) H26(0.102) H29(0.1) H65(0.197) H67(0.128) H68(0.131) H69(0.127)
 H70(0.142) H71(0.11) H72(0.117) H73(0.195) H74(0.176) H75(0.241)
 Fixed X: H11(0.054037) H15(-0.090975) H17(0.117639) H18(0.041389)
 H20(0.225855) H21(0.206769) H22(0.015425) H23(0.268097) H24(-0.07514) H25(-
 0.180473) H30(-0.233401) H31(0.064248) H32(0.134995) H33(0.415354)
 H34(0.308855) H36(0.043121) H38(-0.164642) H41(0.16457) H42(0.162149)
 H43(0.243546) H44(0.112223) H45(0.086432) H47(0.212579) H48(0.08753)
 H49(0.092633) H50(0.212804) H52(0.455619) H54(0.18754) H55(0.239787) H56(-
 0.326215) H57(0.122953) H58(0.026215) H59(0.246667) H60(0.270162) H61(-
 0.270659) H62(-0.36298) H63(0.097386) H64(0.422254) H66(0.301897) H4(-
 0.311088) H1(0.276283) H2(0.347546) H26(-0.475757) H29(-0.510912) H65(-
 0.61867) H67(0.447167) H68(-0.508128) H69(-0.500374) H70(0.389032) H71(-
 0.300297) H72(-0.396937) H73(0.475446) H74(-0.582968) H75(-0.65439)
 Fixed Y: H11(0.655471) H15(0.786439) H17(0.608813) H18(0.910583)
 H20(0.685109) H21(0.572521) H22(0.850087) H23(0.526464) H24(0.680543)
 H25(0.770313) H30(0.749675) H31(0.935785) H32(0.953916) H33(0.524353)
 H34(0.597526) H36(1.05322) H38(0.664266) H41(1.013457) H42(0.731406)
 H43(0.642066) H44(0.875953) H45(0.996753) H47(1.109971) H48(1.099959)
 H49(0.815812) H50(1.085416) H52(0.472243) H54(1.156559) H55(1.020928)
 H56(0.735002) H57(1.117162) H58(1.098612) H59(0.548207) H60(1.036903)
 H61(0.657077) H62(0.642496) H63(1.15028) H64(0.414012) H66(0.459063)
 H4(0.667392) H1(0.554246) H2(0.407389) H26(0.707665) H29(0.707944)
 H65(0.614166) H67(0.515127) H68(0.630455) H69(0.717615) H70(0.541155)
 H71(0.676243) H72(0.700407) H73(0.520627) H74(0.691894) H75(0.649648)
 Fixed Z: H11(0.718447) H15(0.374965) H17(0.841982) H18(0.637106)
 H20(1.084725) H21(0.911197) H22(0.570242) H23(1.039257) H24(0.502202)
 H25(0.201651) H30(0.012047) H31(1.080039) H32(0.698853) H33(1.097688)
 H34(1.363364) H36(0.779867) H38(0.328922) H41(0.765059) H42(0.962458)
 H43(1.237724) H44(1.027124) H45(1.140546) H47(0.965054) H48(1.146961)
 H49(0.957443) H50(1.510253) H52(0.983661) H54(0.800413) H55(1.17327) H56(-
 0.156546) H57(1.377969) H58(0.610436) H59(1.492371) H60(1.410284)
 H61(0.224777) H62(0.057604) H63(0.62078) H64(1.053093) H66(1.341128) H4(-
 0.30813) H1(1.731976) H2(1.2317) H26(0.053528) H29(-0.35169) H65(-0.160396)
 H67(1.448845) H68(-0.257157) H69(-0.590625) H70(1.832166) H71(-0.546875) H72(-
 0.690847) H73(1.688076) H74(0.139066) H75(0.032443)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.01401(12) 0.71769(6) 0.6427(3) 0.0375(5) Uani 1 1 d . . . . .
N2 N 0.07524(12) 0.76224(7) 0.7899(3) 0.0382(5) Uani 1 1 d . . . . .
N3 N -0.00882(12) 0.78139(6) 0.6021(2) 0.0368(5) Uani 1 1 d . . . . .
N4 N 0.32969(13) 0.52877(7) 1.2973(2) 0.0388(6) Uani 1 1 d . . . . .
C5 C -0.01948(14) 0.74560(8) 0.5732(3) 0.0355(6) Uani 1 1 d . . . . .
C6 C 0.06216(14) 0.72783(8) 0.7490(3) 0.0365(6) Uani 1 1 d . . . . .
C7 C 0.17928(14) 0.64192(8) 0.9767(3) 0.0352(6) Uani 1 1 d . . . . .
C8 C 0.10185(14) 0.69796(8) 0.8283(3) 0.0368(6) Uani 1 1 d . . . . .
C9 C 0.21854(14) 0.61252(8) 1.0586(3) 0.0336(6) Uani 1 1 d . . . . .
C10 C 0.08012(14) 0.89958(8) 0.8386(3) 0.0348(6) Uani 1 1 d . . . . .
C11 C 0.08904(16) 0.66154(9) 0.7932(3) 0.0416(7) Uani 1 1 d . . . . .
H11 H 0.054037 0.655471 0.718447 0.050 Uiso 1 1 calc R U . . .
C12 C 0.05153(14) 0.82664(8) 0.7563(3) 0.0357(6) Uani 1 1 d . . . . .
C13 C -0.07466(14) 0.73542(8) 0.4590(3) 0.0362(6) Uani 1 1 d . . . . .
C14 C -0.18343(14) 0.71558(8) 0.2469(3) 0.0379(6) Uani 1 1 d . . . . .
C15 C -0.10622(15) 0.76158(8) 0.3668(3) 0.0357(6) Uani 1 1 d . . . . .
H15 H -0.090975 0.786439 0.374965 0.043 Uiso 1 1 calc R U . . .
C16 C 0.03864(14) 0.78787(8) 0.7128(3) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.12716(16) 0.63372(9) 0.8668(3) 0.0403(7) Uani 1 1 d . . . . .
H17 H 0.117639 0.608813 0.841982 0.048 Uiso 1 1 calc R U . . .
C18 C 0.05117(14) 0.89130(8) 0.7032(3) 0.0354(6) Uani 1 1 d . . . . .
H18 H 0.041389 0.910583 0.637106 0.042 Uiso 1 1 calc R U . . .
C19 C 0.29457(14) 0.55694(8) 1.2167(3) 0.0346(6) Uani 1 1 d . . . . .
C20 C 0.19096(16) 0.67881(9) 1.0101(3) 0.0432(7) Uani 1 1 d . . . . .
H20 H 0.225855 0.685109 1.084725 0.052 Uiso 1 1 calc R U . . .
C21 C 0.22697(14) 0.57767(8) 1.0041(3) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.206769 0.572521 0.911197 0.042 Uiso 1 1 calc R U . . .
C22 C 0.03625(14) 0.85517(8) 0.6627(3) 0.0349(6) Uani 1 1 d . . . . .
H22 H 0.015425 0.850087 0.570242 0.042 Uiso 1 1 calc R U . . .
C23 C 0.26376(15) 0.55007(8) 1.0800(3) 0.0360(6) Uani 1 1 d . . . . .
H23 H 0.268097 0.526464 1.039257 0.043 Uiso 1 1 calc R U . . .
C24 C -0.09687(16) 0.69895(8) 0.4420(3) 0.0437(7) Uani 1 1 d . . . . .
H24 H -0.075140 0.680543 0.502202 0.052 Uiso 1 1 calc R U . . .
C25 C -0.15964(15) 0.75190(8) 0.2630(3) 0.0382(6) Uani 1 1 d . . . . .
H25 H -0.180473 0.770313 0.201651 0.046 Uiso 1 1 calc R U . . .
N26 N 0.14149(15) 1.04871(7) 0.9939(3) 0.0472(6) Uani 1 1 d . . . . .
C27 C -0.24172(15) 0.70530(9) 0.1378(3) 0.0402(7) Uani 1 1 d . . . . .
C28 C 0.09639(14) 0.93804(8) 0.8816(3) 0.0369(6) Uani 1 1 d . . . . .
N29 N -0.41646(15) 0.67997(10) -0.1604(3) 0.0621(8) Uani 1 1 d . . . . .
C30 C -0.25999(16) 0.72780(9) 0.0226(3) 0.0445(7) Uani 1 1 d . . . . .
H30 H -0.233401 0.749675 0.012047 0.053 Uiso 1 1 calc R U . . .
C31 C 0.08325(17) 0.95175(9) 1.0141(3) 0.0438(7) Uani 1 1 d . . . . .
H31 H 0.064248 0.935785 1.080039 0.053 Uiso 1 1 calc R U . . .
C32 C 0.12596(16) 0.96222(9) 0.7899(3) 0.0420(7) Uani 1 1 d . . . . .
H32 H 0.134995 0.953916 0.698853 0.050 Uiso 1 1 calc R U . . .
C33 C 0.40063(16) 0.50059(9) 1.1244(3) 0.0444(7) Uani 1 1 d . . . . .
H33 H 0.415354 0.524353 1.097688 0.053 Uiso 1 1 calc R U . . .
C34 C 0.28723(17) 0.59200(9) 1.2719(3) 0.0423(7) Uani 1 1 d . . . . .
H34 H 0.308855 0.597526 1.363364 0.051 Uiso 1 1 calc R U . . .
C35 C 0.12713(15) 1.01153(8) 0.9579(3) 0.0402(7) Uani 1 1 d . . . . .
C36 C 0.07384(17) 1.07401(9) 0.7839(3) 0.0467(7) Uani 1 1 d . . . . .
H36 H 0.043121 1.053220 0.779867 0.056 Uiso 1 1 calc R U . . .
C37 C 0.12949(16) 1.07683(8) 0.8914(3) 0.0409(7) Uani 1 1 d . . . . .
C38 C -0.15028(16) 0.68924(9) 0.3382(3) 0.0446(7) Uani 1 1 d . . . . .
H38 H -0.164642 0.664266 0.328922 0.054 Uiso 1 1 calc R U . . .
C39 C 0.35507(16) 0.49694(8) 1.2294(3) 0.0402(7) Uani 1 1 d . . . . .
C40 C 0.16058(17) 1.05865(9) 1.1378(3) 0.0469(8) Uani 1 1 d . . . . .
C41 C 0.14242(16) 0.99793(9) 0.8283(3) 0.0419(7) Uani 1 1 d . . . . .
H41 H 0.164570 1.013457 0.765059 0.050 Uiso 1 1 calc R U . . .
C42 C 0.15307(15) 0.70647(8) 0.9375(3) 0.0416(7) Uani 1 1 d . . . . .
H42 H 0.162149 0.731406 0.962458 0.050 Uiso 1 1 calc R U . . .
C43 C 0.24921(17) 0.61869(9) 1.1959(3) 0.0432(7) Uani 1 1 d . . . . .
H43 H 0.243546 0.642066 1.237724 0.052 Uiso 1 1 calc R U . . .
C44 C 0.09383(18) 0.87081(9) 0.9331(3) 0.0469(8) Uani 1 1 d . . . . .
H44 H 0.112223 0.875953 1.027124 0.056 Uiso 1 1 calc R U . . .
C45 C 0.09725(17) 0.98797(9) 1.0512(3) 0.0458(7) Uani 1 1 d . . . . .
H45 H 0.086432 0.996753 1.140546 0.055 Uiso 1 1 calc R U . . .
C46 C 0.34510(19) 0.53203(9) 1.4450(3) 0.0480(8) Uani 1 1 d . . . . .
C47 C 0.17341(18) 1.10766(9) 0.8951(4) 0.0495(8) Uani 1 1 d . . . . .
H47 H 0.212579 1.109971 0.965054 0.059 Uiso 1 1 calc R U . . .
C48 C 0.12544(17) 1.08729(10) 1.1992(3) 0.0514(8) Uani 1 1 d . . . . .
H48 H 0.087530 1.099959 1.146961 0.062 Uiso 1 1 calc R U . . .
C49 C 0.08113(17) 0.83511(9) 0.8922(3) 0.0460(7) Uani 1 1 d . . . . .
H49 H 0.092633 0.815812 0.957443 0.055 Uiso 1 1 calc R U . . .
C50 C 0.19958(18) 1.07856(11) 1.4154(4) 0.0569(9) Uani 1 1 d . . . . .
H50 H 0.212804 1.085416 1.510253 0.068 Uiso 1 1 calc R U . . .
C51 C -0.35697(16) 0.68816(10) -0.0633(3) 0.0484(8) Uani 1 1 d . . . . .
C52 C 0.42519(18) 0.46955(11) 1.0572(4) 0.0539(9) Uani 1 1 d . . . . .
H52 H 0.455619 0.472243 0.983661 0.065 Uiso 1 1 calc R U . . .
C53 C -0.48152(18) 0.66992(11) -0.1094(5) 0.0613(10) Uani 1 1 d . . . . .
C54 C 0.1591(2) 1.13492(10) 0.7953(4) 0.0616(10) Uani 1 1 d . . . . .
H54 H 0.187540 1.156559 0.800413 0.074 Uiso 1 1 calc R U . . .
C55 C 0.21501(19) 1.04021(10) 1.2151(4) 0.0546(9) Uani 1 1 d . . . . .
H55 H 0.239787 1.020928 1.173270 0.066 Uiso 1 1 calc R U . . .
C56 C -0.31599(18) 0.71932(10) -0.0777(3) 0.0523(8) Uani 1 1 d . . . . .
H56 H -0.326215 0.735002 -0.156546 0.063 Uiso 1 1 calc R U . . .
C57 C 0.14610(19) 1.09718(12) 1.3369(4) 0.0607(10) Uani 1 1 d . . . . .
H57 H 0.122953 1.117162 1.377969 0.073 Uiso 1 1 calc R U . . .
C58 C 0.0634(2) 1.10115(10) 0.6843(4) 0.0556(9) Uani 1 1 d . . . . .
H58 H 0.026215 1.098612 0.610436 0.067 Uiso 1 1 calc R U . . .
C59 C 0.2940(2) 0.54296(11) 1.5313(3) 0.0576(9) Uani 1 1 d . . . . .
H59 H 0.246667 0.548207 1.492371 0.069 Uiso 1 1 calc R U . . .
C60 C 0.2337(2) 1.05007(10) 1.3559(4) 0.0580(9) Uani 1 1 d . . . . .
H60 H 0.270162 1.036903 1.410284 0.070 Uiso 1 1 calc R U . . .
C61 C -0.28189(19) 0.67331(10) 0.1480(4) 0.0541(9) Uani 1 1 d . . . . .
H61 H -0.270659 0.657077 0.224777 0.065 Uiso 1 1 calc R U . . .
C62 C -0.3374(2) 0.66479(11) 0.0490(4) 0.0621(10) Uani 1 1 d . . . . .
H62 H -0.362980 0.642496 0.057604 0.075 Uiso 1 1 calc R U . . .
C63 C 0.1054(2) 1.13154(10) 0.6897(4) 0.0611(10) Uani 1 1 d . . . . .
H63 H 0.097386 1.150280 0.620780 0.073 Uiso 1 1 calc R U . . .
C64 C 0.4052(2) 0.43516(12) 1.0979(4) 0.0689(12) Uani 1 1 d . . . . .
H64 H 0.422254 0.414012 1.053093 0.083 Uiso 1 1 calc R U . . .
C66 C 0.3338(2) 0.46194(10) 1.2701(4) 0.0582(9) Uani 1 1 d . . . . .
H66 H 0.301897 0.459063 1.341128 0.070 Uiso 1 1 calc R U . . .
C3 C -0.4124(2) 0.68688(13) -0.3066(4) 0.0687(11) Uani 1 1 d . . . . .
C4 C -0.3500(2) 0.67753(14) -0.3661(4) 0.0748(12) Uani 1 1 d . . . . .
H4 H -0.311088 0.667392 -0.308130 0.090 Uiso 1 1 calc R U . . .
C1 C 0.3117(3) 0.54625(12) 1.6739(4) 0.0761(13) Uani 1 1 d . . . . .
H1 H 0.276283 0.554246 1.731976 0.091 Uiso 1 1 calc R U . . .
C2 C 0.3605(3) 0.43132(11) 1.2035(5) 0.0707(12) Uani 1 1 d . . . . .
H2 H 0.347546 0.407389 1.231700 0.085 Uiso 1 1 calc R U . . .
C26 C -0.5046(2) 0.68879(17) 0.0090(5) 0.0850(15) Uani 1 1 d . . . . .
H26 H -0.475757 0.707665 0.053528 0.102 Uiso 1 1 calc R U . . .
C29 C -0.4678(3) 0.70148(15) -0.3906(5) 0.0836(14) Uani 1 1 d . . . . .
H29 H -0.510912 0.707944 -0.351690 0.100 Uiso 1 1 calc R U . . .
C65 C -0.5892(4) 0.6334(2) -0.1208(13) 0.164(5) Uani 1 1 d . . . . .
H65 H -0.618670 0.614166 -0.160396 0.197 Uiso 1 1 calc R U . . .
C67 C 0.4117(3) 0.52347(17) 1.5063(5) 0.107(2) Uani 1 1 d . . . . .
H67 H 0.447167 0.515127 1.448845 0.128 Uiso 1 1 calc R U . . .
C68 C -0.5229(2) 0.64266(12) -0.1767(7) 0.109(2) Uani 1 1 d . . . . .
H68 H -0.508128 0.630455 -0.257157 0.131 Uiso 1 1 calc R U . . .
C69 C -0.4617(4) 0.70698(18) -0.5334(6) 0.106(2) Uani 1 1 d . . . . .
H69 H -0.500374 0.717615 -0.590625 0.127 Uiso 1 1 calc R U . . .
C70 C 0.3777(4) 0.53851(16) 1.7336(4) 0.118(3) Uani 1 1 d . . . . .
H70 H 0.389032 0.541155 1.832166 0.142 Uiso 1 1 calc R U . . .
C71 C -0.3434(3) 0.68265(16) -0.5080(5) 0.0916(16) Uani 1 1 d . . . . .
H71 H -0.300297 0.676243 -0.546875 0.110 Uiso 1 1 calc R U . . .
C72 C -0.4002(3) 0.69720(17) -0.5928(6) 0.0974(16) Uani 1 1 d . . . . .
H72 H -0.396937 0.700407 -0.690847 0.117 Uiso 1 1 calc R U . . .
C73 C 0.4286(4) 0.5266(2) 1.6482(6) 0.163(4) Uani 1 1 d . . . . .
H73 H 0.475446 0.520627 1.688076 0.195 Uiso 1 1 calc R U . . .
C74 C -0.5684(3) 0.6796(3) 0.0586(8) 0.147(3) Uani 1 1 d . . . . .
H74 H -0.582968 0.691894 0.139066 0.176 Uiso 1 1 calc R U . . .
C75 C -0.6095(4) 0.6544(4) -0.0023(15) 0.201(7) Uani 1 1 d . . . . .
H75 H -0.654390 0.649648 0.032443 0.241 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
N1 C5 1.339(3) . ?
N1 C6 1.346(3) . ?
N2 C6 1.328(4) . ?
N2 C16 1.339(3) . ?
N3 C5 1.343(4) . ?
N3 C16 1.339(3) . ?
N4 C19 1.408(3) . ?
N4 C39 1.430(4) . ?
N4 C46 1.418(4) . ?
C5 C13 1.479(3) . ?
C6 C8 1.485(4) . ?
C7 C9 1.481(4) . ?
C7 C17 1.399(4) . ?
C7 C20 1.393(4) . ?
C8 C11 1.383(4) . ?
C8 C42 1.386(4) . ?
C9 C21 1.386(4) . ?
C9 C43 1.399(4) . ?
C10 C18 1.388(4) . ?
C10 C28 1.483(4) . ?
C10 C44 1.390(4) . ?
C11 C17 1.392(4) . ?
C12 C16 1.485(4) . ?
C12 C22 1.382(4) . ?
C12 C49 1.398(4) . ?
C13 C15 1.392(4) . ?
C13 C24 1.397(4) . ?
C14 C25 1.400(4) . ?
C14 C27 1.487(4) . ?
C14 C38 1.402(4) . ?
C15 C25 1.389(4) . ?
C18 C22 1.392(4) . ?
C19 C23 1.400(4) . ?
C19 C34 1.392(4) . ?
C20 C42 1.382(4) . ?
C21 C23 1.385(4) . ?
C24 C38 1.388(4) . ?
N26 C35 1.416(4) . ?
N26 C37 1.420(4) . ?
N26 C40 1.433(4) . ?
C27 C30 1.388(4) . ?
C27 C61 1.396(4) . ?
C28 C31 1.402(4) . ?
C28 C32 1.392(4) . ?
N29 C51 1.415(4) . ?
N29 C53 1.404(5) . ?
N29 C3 1.426(5) . ?
C30 C56 1.389(4) . ?
C31 C45 1.384(4) . ?
C32 C41 1.378(4) . ?
C33 C39 1.382(5) . ?
C33 C52 1.398(4) . ?
C34 C43 1.373(4) . ?
C35 C41 1.386(4) . ?
C35 C45 1.390(5) . ?
C36 C37 1.398(4) . ?
C36 C58 1.373(5) . ?
C37 C47 1.391(5) . ?
C39 C66 1.401(5) . ?
C40 C48 1.392(5) . ?
C40 C55 1.378(5) . ?
C44 C49 1.371(4) . ?
C46 C59 1.379(5) . ?
C46 C67 1.367(5) . ?
C47 C54 1.385(5) . ?
C48 C57 1.383(4) . ?
C50 C57 1.375(5) . ?
C50 C60 1.368(5) . ?
C51 C56 1.385(5) . ?
C51 C62 1.391(5) . ?
C52 C64 1.373(6) . ?
C53 C26 1.423(7) . ?
C53 C68 1.382(6) . ?
C54 C63 1.364(5) . ?
C55 C60 1.404(5) . ?
C58 C63 1.356(6) . ?
C59 C1 1.376(5) . ?
C61 C62 1.376(4) . ?
C64 C2 1.376(7) . ?
C66 C2 1.399(6) . ?
C3 C4 1.390(6) . ?
C3 C29 1.362(6) . ?
C4 C71 1.384(7) . ?
C1 C70 1.344(8) . ?
C26 C74 1.369(8) . ?
C29 C69 1.392(7) . ?
C65 C68 1.438(12) . ?
C65 C75 1.444(16) . ?
C67 C73 1.366(6) . ?
C69 C72 1.378(8) . ?
C70 C73 1.382(9) . ?
C71 C72 1.383(7) . ?
C74 C75 1.300(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C6 114.7(2) . . ?
C16 N2 C6 115.1(2) . . ?
C5 N3 C16 114.1(2) . . ?
C19 N4 C39 120.1(2) . . ?
C19 N4 C46 121.6(2) . . ?
C46 N4 C39 118.1(2) . . ?
N1 C5 N3 125.5(2) . . ?
N1 C5 C13 116.1(2) . . ?
N3 C5 C13 118.4(2) . . ?
N1 C6 C8 116.9(2) . . ?
N2 C6 N1 125.0(2) . . ?
N2 C6 C8 118.1(2) . . ?
C17 C7 C9 121.4(3) . . ?
C20 C7 C9 121.0(2) . . ?
C20 C7 C17 117.5(2) . . ?
C11 C8 C6 120.7(2) . . ?
C42 C8 C6 120.0(3) . . ?
C42 C8 C11 119.3(3) . . ?
C21 C9 C7 122.1(2) . . ?
C21 C9 C43 116.6(2) . . ?
C43 C9 C7 121.3(3) . . ?
C18 C10 C28 121.0(3) . . ?
C18 C10 C44 118.3(3) . . ?
C44 C10 C28 120.7(2) . . ?
C17 C11 C8 120.4(3) . . ?
C22 C12 C16 121.0(2) . . ?
C22 C12 C49 118.3(3) . . ?
C49 C12 C16 120.7(3) . . ?
C15 C13 C5 121.5(3) . . ?
C15 C13 C24 118.2(2) . . ?
C24 C13 C5 120.3(2) . . ?
C25 C14 C27 121.4(2) . . ?
C25 C14 C38 117.3(2) . . ?
C38 C14 C27 121.3(3) . . ?
C13 C15 C25 121.0(3) . . ?
N2 C16 N3 125.6(3) . . ?
N2 C16 C12 116.5(2) . . ?
N3 C16 C12 117.9(2) . . ?
C11 C17 C7 121.0(3) . . ?
C22 C18 C10 121.0(3) . . ?
N4 C19 C23 120.7(3) . . ?
N4 C19 C34 121.3(2) . . ?
C23 C19 C34 118.0(2) . . ?
C7 C20 C42 121.6(3) . . ?
C23 C21 C9 122.4(2) . . ?
C18 C22 C12 120.4(2) . . ?
C21 C23 C19 120.1(3) . . ?
C38 C24 C13 120.9(3) . . ?
C14 C25 C15 121.4(2) . . ?
C35 N26 C37 120.5(2) . . ?
C35 N26 C40 119.9(3) . . ?
C37 N26 C40 119.2(3) . . ?
C30 C27 C14 121.2(3) . . ?
C61 C27 C14 121.9(3) . . ?
C61 C27 C30 116.9(3) . . ?
C31 C28 C10 122.5(3) . . ?
C32 C28 C10 120.5(3) . . ?
C32 C28 C31 117.1(3) . . ?
C53 N29 C51 119.2(3) . . ?
C3 N29 C51 119.6(3) . . ?
C3 N29 C53 120.7(3) . . ?
C56 C30 C27 122.0(3) . . ?
C45 C31 C28 121.7(3) . . ?
C41 C32 C28 121.5(3) . . ?
C39 C33 C52 120.4(3) . . ?
C43 C34 C19 121.0(3) . . ?
C41 C35 N26 120.5(3) . . ?
C45 C35 N26 120.9(3) . . ?
C45 C35 C41 118.6(3) . . ?
C58 C36 C37 120.3(3) . . ?
C36 C37 N26 120.9(3) . . ?
C47 C37 N26 120.5(3) . . ?
C47 C37 C36 118.6(3) . . ?
C24 C38 C14 121.3(3) . . ?
C33 C39 N4 120.3(3) . . ?
C33 C39 C66 120.0(3) . . ?
C66 C39 N4 119.8(3) . . ?
C48 C40 N26 120.4(3) . . ?
C48 C40 C55 119.7(3) . . ?
C55 C40 N26 119.8(3) . . ?
C32 C41 C35 120.9(3) . . ?
C20 C42 C8 120.2(3) . . ?
C34 C43 C9 122.0(3) . . ?
C49 C44 C10 120.8(3) . . ?
C35 C45 C31 120.2(3) . . ?
C59 C46 N4 121.9(3) . . ?
C67 C46 N4 120.1(3) . . ?
C67 C46 C59 118.0(3) . . ?
C54 C47 C37 118.9(3) . . ?
C40 C48 C57 119.5(3) . . ?
C44 C49 C12 121.1(3) . . ?
C60 C50 C57 119.6(3) . . ?
C56 C51 N29 121.3(3) . . ?
C62 C51 N29 120.8(3) . . ?
C62 C51 C56 117.9(3) . . ?
C64 C52 C33 119.8(4) . . ?
N29 C53 C26 119.1(4) . . ?
C68 C53 N29 119.7(5) . . ?
C68 C53 C26 121.1(5) . . ?
C63 C54 C47 121.8(4) . . ?
C40 C55 C60 119.7(3) . . ?
C30 C56 C51 120.4(3) . . ?
C50 C57 C48 121.0(3) . . ?
C63 C58 C36 121.0(3) . . ?
C1 C59 C46 119.8(4) . . ?
C50 C60 C55 120.4(3) . . ?
C62 C61 C27 121.4(3) . . ?
C61 C62 C51 121.4(3) . . ?
C54 C63 C58 119.3(4) . . ?
C52 C64 C2 120.0(4) . . ?
C2 C66 C39 118.4(4) . . ?
N29 C3 C29 122.6(4) . . ?
C4 C3 N29 118.6(4) . . ?
C4 C3 C29 118.7(4) . . ?
C3 C4 C71 121.4(4) . . ?
C59 C1 C70 122.0(5) . . ?
C66 C2 C64 121.3(4) . . ?
C74 C26 C53 119.7(6) . . ?
C69 C29 C3 120.4(5) . . ?
C75 C65 C68 117.8(7) . . ?
C73 C67 C46 121.7(5) . . ?
C53 C68 C65 117.6(7) . . ?
C72 C69 C29 120.9(5) . . ?
C1 C70 C73 118.4(4) . . ?
C72 C71 C4 119.4(6) . . ?
C69 C72 C71 119.2(5) . . ?
C67 C73 C70 120.0(5) . . ?
C75 C74 C26 121.3(10) . . ?
C74 C75 C65 122.4(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
