# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

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

data_lz-1
_database_code_depnum_ccdc_archive 'CCDC 1992595'
loop_
_audit_author_name
_audit_author_address
yangy
;the Shanghai Synchrotron Radiation Facility
China
;
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        C60-derivative
_chemical_name_common            C60-derivative
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H31 N O S2'
_chemical_formula_weight         1278.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.205
_cell_length_b                   23.555
_cell_length_c                   23.364
_cell_angle_alpha                90
_cell_angle_beta                 95.62
_cell_angle_gamma                90
_cell_volume                     5589.2
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      4.368
_cell_measurement_theta_max      50.084

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             2616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.160
_shelx_estimated_absorpt_T_min   0.6390
_shelx_estimated_absorpt_T_max   0.7449
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           synchrotron
_diffrn_source                   'SSRF,Beamline BL17B'
_diffrn_measurement_device_type  'CCD MX300-HE'
_diffrn_measurement_method       phi_scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9603
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.184
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_full        25.042
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             9603
_reflns_number_gt                8906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+36.0052P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9603
_refine_ls_number_parameters     888
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.2931
_refine_ls_wR_factor_gt          0.2902
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S2 S 0.5117(2) 0.40359(9) 0.86085(9) 0.0632(5) Uiso 1 1 d . . . . .
S1 S 0.5601(3) 0.42683(12) 0.73510(12) 0.0867(7) Uiso 1 1 d . . . . .
O1 O 0.8447(4) 0.73365(16) 0.87944(18) 0.0396(9) Uani 1 1 d . . . . .
N1 N 0.8717(5) 0.65448(19) 0.8281(2) 0.0340(10) Uani 1 1 d . . . . .
C8 C 0.6056(5) 0.5741(2) 0.6597(2) 0.0292(11) Uani 1 1 d . . . . .
C75 C 0.9164(5) 0.5334(2) 0.7368(2) 0.0338(12) Uani 1 1 d . . . . .
H75 H 0.8721 0.5186 0.7034 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7553(5) 0.7221(2) 0.7619(2) 0.0297(11) Uani 1 1 d . . . . .
C6 C 0.7539(5) 0.6481(2) 0.6302(2) 0.0311(11) Uani 1 1 d . . . . .
C26 C 0.4142(5) 0.5667(2) 0.7086(2) 0.0303(11) Uani 1 1 d . . . . .
C10 C 0.5242(5) 0.5836(2) 0.7484(2) 0.0295(11) Uani 1 1 d . . . . .
C25 C 0.4639(5) 0.5619(2) 0.6534(2) 0.0297(11) Uani 1 1 d . . . . .
C20 C 0.7277(5) 0.6930(2) 0.5906(2) 0.0334(12) Uani 1 1 d . . . . .
C29 C 0.3790(5) 0.6419(2) 0.7983(2) 0.0333(12) Uani 1 1 d . . . . .
C9 C 0.6392(5) 0.5872(2) 0.7158(2) 0.0292(11) Uani 1 1 d . . . . .
C21 C 0.6187(5) 0.6770(2) 0.5495(2) 0.0337(12) Uani 1 1 d . . . . .
C44 C 0.2546(5) 0.6011(2) 0.6100(2) 0.0337(12) Uani 1 1 d . . . . .
C74 C 0.8752(5) 0.5835(2) 0.7599(2) 0.0313(11) Uani 1 1 d . . . . .
C4 C 0.8000(5) 0.7173(2) 0.7063(2) 0.0311(11) Uani 1 1 d . . . . .
C5 C 0.7900(5) 0.6599(2) 0.6876(2) 0.0304(11) Uani 1 1 d . . . . .
C33 C 0.4806(6) 0.8075(2) 0.7862(3) 0.0364(13) Uani 1 1 d . . . . .
C11 C 0.5083(5) 0.6190(2) 0.7935(2) 0.0318(11) Uani 1 1 d . . . . .
C80 C 0.9388(6) 0.6049(2) 0.8110(2) 0.0342(12) Uani 1 1 d . . . . .
C13 C 0.5326(6) 0.7126(2) 0.8245(2) 0.0330(12) Uani 1 1 d . . . . .
C51 C 0.3187(6) 0.8446(2) 0.6871(3) 0.0398(13) Uani 1 1 d . . . . .
C35 C 0.4589(6) 0.8574(2) 0.6934(3) 0.0374(13) Uani 1 1 d . . . . .
C30 C 0.3940(6) 0.7002(2) 0.8168(2) 0.0351(12) Uani 1 1 d . . . . .
C2 C 0.7451(5) 0.6640(2) 0.7900(2) 0.0311(11) Uani 1 1 d . . . . .
C36 C 0.5071(6) 0.8533(2) 0.6368(3) 0.0377(13) Uani 1 1 d . . . . .
C62 C 0.8086(6) 0.5659(2) 0.5256(2) 0.0348(12) Uani 1 1 d . . . . .
C15 C 0.6896(6) 0.7701(2) 0.7763(2) 0.0342(12) Uani 1 1 d . . . . .
C1 C 0.7613(5) 0.6205(2) 0.7377(2) 0.0299(11) Uani 1 1 d . . . . .
C45 C 0.2064(5) 0.6051(2) 0.6634(3) 0.0351(12) Uani 1 1 d . . . . .
C7 C 0.6778(5) 0.5941(2) 0.6097(2) 0.0303(11) Uani 1 1 d . . . . .
C58 C 0.1144(5) 0.6996(3) 0.6386(3) 0.0378(13) Uani 1 1 d . . . . .
C69 C 0.6049(6) 0.4689(2) 0.5769(2) 0.0380(13) Uani 1 1 d . . . . .
H69 H 0.5402 0.4944 0.5627 0.046 Uiso 1 1 calc R U . . .
C68 C 0.7334(6) 0.4878(2) 0.5905(2) 0.0368(13) Uani 1 1 d . . . . .
C17 C 0.7132(6) 0.8126(2) 0.6821(3) 0.0378(13) Uani 1 1 d . . . . .
C22 C 0.5760(6) 0.6213(2) 0.5635(2) 0.0334(12) Uani 1 1 d . . . . .
C24 C 0.3845(5) 0.5779(2) 0.6049(2) 0.0338(12) Uani 1 1 d . . . . .
C14 C 0.5742(6) 0.7648(2) 0.8087(2) 0.0348(12) Uani 1 1 d . . . . .
C28 C 0.2703(5) 0.6262(2) 0.7599(3) 0.0354(12) Uani 1 1 d . . . . .
C46 C 0.1360(5) 0.6559(3) 0.6783(3) 0.0381(13) Uani 1 1 d . . . . .
C85 C 0.7218(6) 0.5350(2) 0.8636(3) 0.0372(12) Uani 1 1 d . U . . .
H85 H 0.6675 0.5359 0.8293 0.045 Uiso 1 1 calc R U . . .
C42 C 0.3491(6) 0.6519(2) 0.5380(2) 0.0355(12) Uani 1 1 d . . . . .
C52 C 0.2812(6) 0.8323(2) 0.6271(3) 0.0409(14) Uani 1 1 d . . . . .
C47 C 0.1746(5) 0.6690(3) 0.7383(3) 0.0372(13) Uani 1 1 d . . . . .
C41 C 0.3909(6) 0.7051(2) 0.5213(2) 0.0384(13) Uani 1 1 d . . . . .
C38 C 0.6508(6) 0.7924(2) 0.5851(3) 0.0374(13) Uani 1 1 d . . . . .
C37 C 0.6315(6) 0.8313(2) 0.6312(3) 0.0401(13) Uani 1 1 d . . . . .
C40 C 0.5291(6) 0.7180(2) 0.5273(2) 0.0371(13) Uani 1 1 d . . . . .
C55 C 0.3204(6) 0.7556(2) 0.5364(3) 0.0399(13) Uani 1 1 d . . . . .
C12 C 0.6149(6) 0.6569(2) 0.8240(2) 0.0334(12) Uani 1 1 d . . . . .
C16 C 0.6662(6) 0.8156(2) 0.7359(3) 0.0358(13) Uani 1 1 d . . . . .
C49 C 0.1669(6) 0.7708(3) 0.7146(3) 0.0397(13) Uani 1 1 d . . . . .
C19 C 0.7442(5) 0.7498(2) 0.6074(3) 0.0353(12) Uani 1 1 d . . . . .
C18 C 0.7827(6) 0.7622(2) 0.6669(3) 0.0357(12) Uani 1 1 d . . . . .
C32 C 0.3458(6) 0.7960(2) 0.7809(2) 0.0375(13) Uani 1 1 d . . . . .
C23 C 0.4443(6) 0.6095(2) 0.5594(2) 0.0341(12) Uani 1 1 d . . . . .
C90 C 0.5304(6) 0.6347(2) 0.9232(2) 0.0377(13) Uani 1 1 d . . . . .
C79 C 1.0435(6) 0.5758(2) 0.8388(3) 0.0416(14) Uani 1 1 d . . . . .
H79 H 1.0841 0.5892 0.8735 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3966(6) 0.8376(2) 0.5960(3) 0.0397(13) Uani 1 1 d . . . . .
C27 C 0.2891(5) 0.5874(2) 0.7140(2) 0.0342(12) Uani 1 1 d . . . . .
C59 C 0.1307(5) 0.7585(3) 0.6570(3) 0.0391(13) Uani 1 1 d . . . . .
C57 C 0.1637(5) 0.6954(3) 0.5826(3) 0.0380(13) Uani 1 1 d . . . . .
C61 C 0.7749(6) 0.5495(2) 0.5851(2) 0.0346(12) Uani 1 1 d . . . . .
H61 H 0.8577 0.5530 0.6099 0.041 Uiso 1 1 calc R U . . .
C84 C 0.7279(7) 0.5820(3) 0.8992(3) 0.0422(13) Uani 1 1 d . U . . .
C31 C 0.3018(6) 0.7406(2) 0.7969(2) 0.0366(13) Uani 1 1 d . . . . .
C34 C 0.5370(6) 0.8389(2) 0.7416(3) 0.0377(13) Uani 1 1 d . . . . .
C83 C 0.6491(6) 0.6372(2) 0.8888(2) 0.0354(12) Uani 1 1 d . . . . .
H83 H 0.7055 0.6671 0.9069 0.042 Uiso 1 1 calc R U . . .
C67 C 0.7487(6) 0.5407(3) 0.4762(3) 0.0429(14) Uani 1 1 d . . . . .
H67 H 0.6906 0.5107 0.4794 0.051 Uiso 1 1 calc R U . . .
C76 C 1.0243(6) 0.5054(2) 0.7640(3) 0.0373(13) Uani 1 1 d . . . . .
H76 H 1.0542 0.4722 0.7481 0.045 Uiso 1 1 calc R U . . .
C81 C 0.9185(6) 0.6951(2) 0.8670(2) 0.0350(12) Uani 1 1 d . . . . .
C48 C 0.1901(5) 0.7246(3) 0.7562(3) 0.0374(13) Uani 1 1 d . . . . .
C73 C 0.8299(6) 0.4480(2) 0.6093(3) 0.0421(14) Uani 1 1 d . . . . .
H73 H 0.9170 0.4594 0.6174 0.051 Uiso 1 1 calc R U . . .
C50 C 0.2631(6) 0.8149(2) 0.7300(3) 0.0380(13) Uani 1 1 d . . . . .
C95 C 0.4951(7) 0.6829(3) 0.9531(3) 0.0457(15) Uani 1 1 d . . . . .
H95 H 0.5413 0.7166 0.9498 0.055 Uiso 1 1 calc R U . . .
C60 C 0.1885(6) 0.7894(2) 0.6123(3) 0.0410(14) Uani 1 1 d . . . . .
C39 C 0.5445(6) 0.7768(2) 0.5461(2) 0.0389(13) Uani 1 1 d . . . . .
C54 C 0.4153(6) 0.8001(2) 0.5516(3) 0.0413(14) Uani 1 1 d . . . . .
C86 C 0.7943(6) 0.4867(3) 0.8778(3) 0.0449(14) Uani 1 1 d . U . . .
H86 H 0.7947 0.4569 0.8517 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2332(6) 0.6466(2) 0.5690(3) 0.0374(13) Uani 1 1 d . . . . .
C77 C 1.0884(6) 0.5262(2) 0.8148(3) 0.0405(14) Uani 1 1 d . . . . .
C82 C 1.0588(6) 0.6934(3) 0.8928(3) 0.0442(14) Uani 1 1 d . . . . .
H82A H 1.0850 0.7305 0.9065 0.066 Uiso 1 1 calc R U . . .
H82B H 1.1143 0.6815 0.8642 0.066 Uiso 1 1 calc R U . . .
H82C H 1.0668 0.6670 0.9244 0.066 Uiso 1 1 calc R U . . .
C56 C 0.2084(6) 0.7503(3) 0.5666(3) 0.0412(14) Uani 1 1 d . . . . .
C72 C 0.7956(7) 0.3911(3) 0.6159(3) 0.0489(16) Uani 1 1 d . . . . .
H72 H 0.8605 0.3649 0.6282 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5726(7) 0.4120(3) 0.5845(3) 0.0440(14) Uani 1 1 d . . . . .
H70 H 0.4861 0.3998 0.5761 0.053 Uiso 1 1 calc R U . . .
C66 C 0.7737(7) 0.5595(3) 0.4218(3) 0.0476(15) Uani 1 1 d . . . . .
H66 H 0.7329 0.5420 0.3891 0.057 Uiso 1 1 calc R U . . .
C94 C 0.3917(7) 0.6811(3) 0.9876(3) 0.0504(16) Uani 1 1 d . . . . .
H94 H 0.3677 0.7137 1.0065 0.061 Uiso 1 1 calc R U . . .
C63 C 0.8994(6) 0.6082(3) 0.5199(3) 0.0467(15) Uani 1 1 d . . . . .
H63 H 0.9452 0.6237 0.5526 0.056 Uiso 1 1 calc R U . . .
C91 C 0.4603(7) 0.5844(3) 0.9297(3) 0.0445(15) Uani 1 1 d . . . . .
H91 H 0.4824 0.5517 0.9105 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3246(7) 0.6309(3) 0.9940(3) 0.0518(17) Uani 1 1 d . . . . .
H93 H 0.2572 0.6296 1.0180 0.062 Uiso 1 1 calc R U . . .
C71 C 0.6694(8) 0.3734(3) 0.6047(3) 0.0498(17) Uani 1 1 d . . . . .
H71 H 0.6476 0.3357 0.6105 0.060 Uiso 1 1 calc R U . . .
C92 C 0.3572(7) 0.5831(3) 0.9651(3) 0.0511(16) Uani 1 1 d . . . . .
H92 H 0.3106 0.5496 0.9690 0.061 Uiso 1 1 calc R U . . .
C65 C 0.8590(7) 0.6039(3) 0.4167(3) 0.0494(16) Uani 1 1 d . . . . .
H65 H 0.8734 0.6175 0.3805 0.059 Uiso 1 1 calc R U . . .
C78 C 1.2074(7) 0.4956(3) 0.8445(3) 0.0550(18) Uani 1 1 d . . . . .
H78A H 1.2835 0.5196 0.8448 0.083 Uiso 1 1 calc R U . . .
H78B H 1.2224 0.4612 0.8241 0.083 Uiso 1 1 calc R U . . .
H78C H 1.1915 0.4866 0.8833 0.083 Uiso 1 1 calc R U . . .
C1S C 0.5333(7) 0.4147(3) 0.7981(3) 0.0582(18) Uiso 1 1 d . . . . .
C64 C 0.9238(7) 0.6283(3) 0.4656(3) 0.0535(17) Uani 1 1 d . . . . .
H64 H 0.9831 0.6579 0.4623 0.064 Uiso 1 1 calc R U . . .
C89 C 0.8010(10) 0.5779(3) 0.9513(3) 0.077(2) Uani 1 1 d . U . . .
H89 H 0.8084 0.6092 0.9756 0.092 Uiso 1 1 calc R U . . .
C87 C 0.8657(10) 0.4827(3) 0.9304(4) 0.075(2) Uani 1 1 d . U . . .
H87 H 0.9143 0.4502 0.9404 0.091 Uiso 1 1 calc R U . . .
C88 C 0.8644(11) 0.5277(4) 0.9684(4) 0.088(2) Uani 1 1 d . U . . .
H88 H 0.9061 0.5243 1.0055 0.106 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
S2 C1S 1.525(8) . ?
S1 C1S 1.551(8) . ?
O1 C81 1.233(7) . ?
N1 C81 1.372(7) . ?
N1 C80 1.430(7) . ?
N1 C2 1.512(7) . ?
C8 C9 1.357(7) . ?
C8 C25 1.467(7) . ?
C8 C7 1.515(7) . ?
C75 C74 1.380(8) . ?
C75 C76 1.385(8) . ?
C3 C15 1.373(8) . ?
C3 C4 1.423(8) . ?
C3 C2 1.527(7) . ?
C6 C5 1.384(8) . ?
C6 C20 1.414(8) . ?
C6 C7 1.542(7) . ?
C26 C27 1.384(8) . ?
C26 C25 1.436(7) . ?
C26 C10 1.442(8) . ?
C10 C11 1.365(7) . ?
C10 C9 1.463(7) . ?
C25 C24 1.378(8) . ?
C20 C19 1.399(8) . ?
C20 C21 1.446(8) . ?
C29 C28 1.405(8) . ?
C29 C11 1.441(8) . ?
C29 C30 1.445(8) . ?
C9 C1 1.518(7) . ?
C21 C40 1.395(8) . ?
C21 C22 1.429(8) . ?
C44 C45 1.387(8) . ?
C44 C43 1.441(8) . ?
C44 C24 1.450(8) . ?
C74 C80 1.395(8) . ?
C74 C1 1.504(7) . ?
C4 C18 1.402(8) . ?
C4 C5 1.422(7) . ?
C5 C1 1.543(7) . ?
C33 C32 1.396(8) . ?
C33 C34 1.443(8) . ?
C33 C14 1.451(8) . ?
C11 C12 1.529(7) . ?
C80 C79 1.379(8) . ?
C13 C14 1.363(8) . ?
C13 C30 1.438(8) . ?
C13 C12 1.558(7) . ?
C51 C50 1.388(9) . ?
C51 C52 1.445(9) . ?
C51 C35 1.456(8) . ?
C35 C34 1.385(8) . ?
C35 C36 1.458(9) . ?
C30 C31 1.385(8) . ?
C2 C1 1.616(7) . ?
C2 C12 1.622(8) . ?
C36 C37 1.389(9) . ?
C36 C53 1.452(8) . ?
C62 C63 1.377(8) . ?
C62 C67 1.386(8) . ?
C62 C61 1.514(8) . ?
C15 C16 1.432(8) . ?
C15 C14 1.467(8) . ?
C45 C27 1.445(8) . ?
C45 C46 1.454(8) . ?
C7 C22 1.562(7) . ?
C7 C61 1.590(7) . ?
C58 C46 1.390(9) . ?
C58 C57 1.450(8) . ?
C58 C59 1.456(8) . ?
C69 C68 1.391(9) . ?
C69 C70 1.397(8) . ?
C68 C73 1.400(8) . ?
C68 C61 1.522(8) . ?
C17 C16 1.392(8) . ?
C17 C18 1.444(8) . ?
C17 C37 1.453(8) . ?
C22 C23 1.367(8) . ?
C24 C23 1.478(8) . ?
C28 C27 1.438(8) . ?
C28 C47 1.460(8) . ?
C46 C47 1.452(8) . ?
C85 C86 1.380(8) . ?
C85 C84 1.383(8) . ?
C42 C41 1.393(8) . ?
C42 C23 1.446(8) . ?
C42 C43 1.450(8) . ?
C52 C60 1.405(9) . ?
C52 C53 1.448(9) . ?
C47 C48 1.379(8) . ?
C41 C40 1.436(8) . ?
C41 C55 1.452(8) . ?
C38 C39 1.397(9) . ?
C38 C37 1.441(8) . ?
C38 C19 1.446(8) . ?
C40 C39 1.457(8) . ?
C55 C56 1.406(9) . ?
C55 C54 1.448(9) . ?
C12 C83 1.590(8) . ?
C16 C34 1.446(8) . ?
C49 C59 1.392(8) . ?
C49 C50 1.450(9) . ?
C49 C48 1.464(9) . ?
C19 C18 1.437(8) . ?
C32 C31 1.442(8) . ?
C32 C50 1.460(8) . ?
C90 C95 1.400(8) . ?
C90 C91 1.400(8) . ?
C90 C83 1.518(8) . ?
C79 C77 1.392(8) . ?
C53 C54 1.388(9) . ?
C59 C60 1.444(9) . ?
C57 C43 1.403(8) . ?
C57 C56 1.434(9) . ?
C84 C89 1.367(9) . ?
C84 C83 1.534(8) . ?
C31 C48 1.460(8) . ?
C67 C66 1.392(9) . ?
C76 C77 1.387(8) . ?
C81 C82 1.499(8) . ?
C73 C72 1.398(9) . ?
C95 C94 1.390(9) . ?
C60 C56 1.440(8) . ?
C39 C54 1.446(9) . ?
C86 C87 1.369(10) . ?
C77 C78 1.520(8) . ?
C72 C71 1.354(10) . ?
C70 C71 1.390(9) . ?
C66 C65 1.374(9) . ?
C94 C93 1.381(10) . ?
C63 C64 1.399(9) . ?
C91 C92 1.400(9) . ?
C93 C92 1.372(10) . ?
C65 C64 1.388(10) . ?
C89 C88 1.387(11) . ?
C87 C88 1.383(11) . ?

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
C81 N1 C80 127.6(5) . . ?
C81 N1 C2 120.6(4) . . ?
C80 N1 C2 111.1(4) . . ?
C9 C8 C25 107.2(5) . . ?
C9 C8 C7 125.2(5) . . ?
C25 C8 C7 122.1(5) . . ?
C74 C75 C76 119.1(5) . . ?
C15 C3 C4 119.8(5) . . ?
C15 C3 C2 125.3(5) . . ?
C4 C3 C2 111.3(4) . . ?
C5 C6 C20 119.9(5) . . ?
C5 C6 C7 123.0(5) . . ?
C20 C6 C7 110.9(5) . . ?
C27 C26 C25 121.3(5) . . ?
C27 C26 C10 120.7(5) . . ?
C25 C26 C10 106.3(4) . . ?
C11 C10 C26 121.5(5) . . ?
C11 C10 C9 121.9(5) . . ?
C26 C10 C9 107.1(4) . . ?
C24 C25 C26 119.1(5) . . ?
C24 C25 C8 121.6(5) . . ?
C26 C25 C8 109.0(5) . . ?
C19 C20 C6 121.4(5) . . ?
C19 C20 C21 120.0(5) . . ?
C6 C20 C21 108.8(5) . . ?
C28 C29 C11 121.6(5) . . ?
C28 C29 C30 119.7(5) . . ?
C11 C29 C30 108.0(5) . . ?
C8 C9 C10 110.5(5) . . ?
C8 C9 C1 124.4(5) . . ?
C10 C9 C1 121.9(5) . . ?
C40 C21 C22 121.2(5) . . ?
C40 C21 C20 120.0(5) . . ?
C22 C21 C20 108.7(5) . . ?
C45 C44 C43 120.2(5) . . ?
C45 C44 C24 120.5(5) . . ?
C43 C44 C24 107.8(5) . . ?
C75 C74 C80 120.6(5) . . ?
C75 C74 C1 127.9(5) . . ?
C80 C74 C1 111.4(5) . . ?
C18 C4 C5 121.0(5) . . ?
C18 C4 C3 120.6(5) . . ?
C5 C4 C3 109.6(5) . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 C1 124.1(5) . . ?
C4 C5 C1 110.7(5) . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 C14 120.4(5) . . ?
C34 C33 C14 108.8(5) . . ?
C10 C11 C29 117.9(5) . . ?
C10 C11 C12 125.7(5) . . ?
C29 C11 C12 111.1(5) . . ?
C79 C80 C74 119.8(5) . . ?
C79 C80 N1 130.1(5) . . ?
C74 C80 N1 109.9(5) . . ?
C14 C13 C30 118.5(5) . . ?
C14 C13 C12 125.1(5) . . ?
C30 C13 C12 110.6(5) . . ?
C50 C51 C52 120.8(6) . . ?
C50 C51 C35 119.9(5) . . ?
C52 C51 C35 107.7(5) . . ?
C34 C35 C51 119.9(6) . . ?
C34 C35 C36 119.9(5) . . ?
C51 C35 C36 108.0(5) . . ?
C31 C30 C13 122.0(5) . . ?
C31 C30 C29 120.2(5) . . ?
C13 C30 C29 107.7(5) . . ?
N1 C2 C3 107.2(4) . . ?
N1 C2 C1 102.0(4) . . ?
C3 C2 C1 103.1(4) . . ?
N1 C2 C12 113.0(4) . . ?
C3 C2 C12 113.3(4) . . ?
C1 C2 C12 117.1(4) . . ?
C37 C36 C53 120.0(5) . . ?
C37 C36 C35 120.3(5) . . ?
C53 C36 C35 107.7(5) . . ?
C63 C62 C67 118.4(5) . . ?
C63 C62 C61 119.3(5) . . ?
C67 C62 C61 122.3(5) . . ?
C3 C15 C16 120.6(5) . . ?
C3 C15 C14 119.5(5) . . ?
C16 C15 C14 108.3(5) . . ?
C74 C1 C9 113.5(4) . . ?
C74 C1 C5 114.4(4) . . ?
C9 C1 C5 105.4(4) . . ?
C74 C1 C2 103.8(4) . . ?
C9 C1 C2 116.2(4) . . ?
C5 C1 C2 103.5(4) . . ?
C44 C45 C27 119.0(5) . . ?
C44 C45 C46 119.9(5) . . ?
C27 C45 C46 107.7(5) . . ?
C8 C7 C6 106.6(4) . . ?
C8 C7 C22 108.7(4) . . ?
C6 C7 C22 99.0(4) . . ?
C8 C7 C61 116.2(4) . . ?
C6 C7 C61 110.2(4) . . ?
C22 C7 C61 114.6(4) . . ?
C46 C58 C57 120.3(5) . . ?
C46 C58 C59 120.2(5) . . ?
C57 C58 C59 107.0(5) . . ?
C68 C69 C70 120.5(6) . . ?
C69 C68 C73 118.4(5) . . ?
C69 C68 C61 123.4(5) . . ?
C73 C68 C61 118.2(5) . . ?
C16 C17 C18 119.0(5) . . ?
C16 C17 C37 120.3(5) . . ?
C18 C17 C37 107.7(5) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 C7 123.2(5) . . ?
C21 C22 C7 109.7(5) . . ?
C25 C24 C44 120.2(5) . . ?
C25 C24 C23 118.6(5) . . ?
C44 C24 C23 108.3(5) . . ?
C13 C14 C33 120.8(5) . . ?
C13 C14 C15 120.3(5) . . ?
C33 C14 C15 106.7(5) . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 C47 119.9(5) . . ?
C27 C28 C47 108.3(5) . . ?
C58 C46 C47 119.8(5) . . ?
C58 C46 C45 120.0(5) . . ?
C47 C46 C45 108.2(5) . . ?
C86 C85 C84 121.6(6) . . ?
C41 C42 C23 120.3(5) . . ?
C41 C42 C43 120.3(5) . . ?
C23 C42 C43 108.8(5) . . ?
C60 C52 C51 119.3(6) . . ?
C60 C52 C53 120.0(5) . . ?
C51 C52 C53 108.6(5) . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 C28 119.8(5) . . ?
C46 C47 C28 107.2(5) . . ?
C42 C41 C40 119.2(5) . . ?
C42 C41 C55 119.8(6) . . ?
C40 C41 C55 108.0(5) . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 C19 119.6(5) . . ?
C37 C38 C19 107.8(5) . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 C17 119.4(6) . . ?
C38 C37 C17 108.0(5) . . ?
C21 C40 C41 119.4(5) . . ?
C21 C40 C39 119.9(5) . . ?
C41 C40 C39 107.8(5) . . ?
C56 C55 C54 119.8(5) . . ?
C56 C55 C41 119.7(5) . . ?
C54 C55 C41 108.5(5) . . ?
C11 C12 C13 97.9(4) . . ?
C11 C12 C83 110.7(4) . . ?
C13 C12 C83 107.9(4) . . ?
C11 C12 C2 114.2(4) . . ?
C13 C12 C2 112.7(4) . . ?
C83 C12 C2 112.5(4) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 C34 120.0(5) . . ?
C15 C16 C34 108.5(5) . . ?
C59 C49 C50 119.9(6) . . ?
C59 C49 C48 119.8(5) . . ?
C50 C49 C48 107.9(5) . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 C38 120.4(5) . . ?
C18 C19 C38 108.3(5) . . ?
C4 C18 C19 119.1(5) . . ?
C4 C18 C17 119.5(5) . . ?
C19 C18 C17 108.1(5) . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 C50 119.9(6) . . ?
C31 C32 C50 108.6(5) . . ?
C22 C23 C42 120.4(5) . . ?
C22 C23 C24 121.6(5) . . ?
C42 C23 C24 106.6(5) . . ?
C95 C90 C91 118.3(6) . . ?
C95 C90 C83 119.4(5) . . ?
C91 C90 C83 122.2(5) . . ?
C80 C79 C77 119.9(6) . . ?
C54 C53 C52 119.9(6) . . ?
C54 C53 C36 119.9(6) . . ?
C52 C53 C36 108.0(5) . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 C45 119.9(5) . . ?
C28 C27 C45 108.5(5) . . ?
C49 C59 C60 120.3(6) . . ?
C49 C59 C58 119.8(6) . . ?
C60 C59 C58 108.0(5) . . ?
C43 C57 C56 119.9(6) . . ?
C43 C57 C58 119.3(5) . . ?
C56 C57 C58 108.7(5) . . ?
C62 C61 C68 114.2(4) . . ?
C62 C61 C7 111.7(4) . . ?
C68 C61 C7 114.3(5) . . ?
C89 C84 C85 117.8(6) . . ?
C89 C84 C83 115.7(5) . . ?
C85 C84 C83 126.2(5) . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 C48 120.2(5) . . ?
C32 C31 C48 108.0(5) . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 C16 120.1(5) . . ?
C33 C34 C16 107.7(5) . . ?
C90 C83 C84 108.5(5) . . ?
C90 C83 C12 113.7(5) . . ?
C84 C83 C12 117.5(4) . . ?
C62 C67 C66 121.3(6) . . ?
C75 C76 C77 120.8(5) . . ?
O1 C81 N1 119.3(5) . . ?
O1 C81 C82 120.4(5) . . ?
N1 C81 C82 120.3(5) . . ?
C47 C48 C31 120.1(5) . . ?
C47 C48 C49 119.9(5) . . ?
C31 C48 C49 107.8(5) . . ?
C72 C73 C68 120.0(6) . . ?
C51 C50 C49 119.7(5) . . ?
C51 C50 C32 119.9(5) . . ?
C49 C50 C32 107.8(5) . . ?
C94 C95 C90 120.8(6) . . ?
C52 C60 C56 120.1(6) . . ?
C52 C60 C59 119.9(6) . . ?
C56 C60 C59 108.2(5) . . ?
C38 C39 C54 119.9(6) . . ?
C38 C39 C40 120.1(5) . . ?
C54 C39 C40 108.5(5) . . ?
C53 C54 C39 120.1(6) . . ?
C53 C54 C55 120.4(6) . . ?
C39 C54 C55 107.2(5) . . ?
C87 C86 C85 119.9(6) . . ?
C57 C43 C44 120.3(5) . . ?
C57 C43 C42 119.9(5) . . ?
C44 C43 C42 108.5(5) . . ?
C76 C77 C79 119.7(5) . . ?
C76 C77 C78 120.7(5) . . ?
C79 C77 C78 119.6(6) . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 C60 119.8(6) . . ?
C57 C56 C60 108.2(5) . . ?
C71 C72 C73 121.1(6) . . ?
C71 C70 C69 120.1(6) . . ?
C65 C66 C67 119.7(6) . . ?
C93 C94 C95 120.1(6) . . ?
C62 C63 C64 121.0(6) . . ?
C92 C91 C90 120.3(6) . . ?
C92 C93 C94 120.2(6) . . ?
C72 C71 C70 119.8(6) . . ?
C93 C92 C91 120.4(6) . . ?
C66 C65 C64 120.0(6) . . ?
S2 C1S S1 178.0(6) . . ?
C65 C64 C63 119.5(6) . . ?
C84 C89 C88 121.1(7) . . ?
C86 C87 C88 119.1(7) . . ?
C87 C88 C89 120.1(7) . . ?

_refine_diff_density_max         1.660
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.102

