# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_616
_audit_block_doi                 10.5517/ccdc.csd.cc23tmn7
_database_code_depnum_ccdc_archive 'CCDC 1961049'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC08679J 2019
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H50 N8'
_chemical_formula_sum            'C66 H50 N8'
_chemical_formula_weight         955.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   11.1160(7)
_cell_length_b                   14.9218(10)
_cell_length_c                   15.4714(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.850(3)
_cell_angle_gamma                90
_cell_volume                     2520.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7478
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      68.20

_exptl_crystal_description       brick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.583
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17684
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         65.070
_diffrn_reflns_theta_full        65.070
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             8240
_reflns_number_gt                6618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.865
_reflns_Friedel_fraction_max     0.930
_reflns_Friedel_fraction_full    0.930

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0521P)²+0.1276P] 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_abs_structure_details 
;
 Flack x determined using 2518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8240
_refine_ls_number_parameters     667
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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
N1 N 0.2383(3) 0.6574(2) 0.04092(18) 0.0471(7) Uani 1 1 d . . . . .
N2 N 0.3332(3) 0.3484(2) -0.01791(18) 0.0468(7) Uani 1 1 d . . . . .
N3 N 0.6709(3) 0.6312(3) 0.37934(18) 0.0519(8) Uani 1 1 d . . . . .
N4 N 0.6981(3) 0.6305(3) 0.53427(18) 0.0536(8) Uani 1 1 d . . . . .
N5 N 0.4989(3) 0.6156(2) 0.44899(19) 0.0516(8) Uani 1 1 d . . . . .
N6 N 0.7922(3) 0.3946(3) 0.30156(19) 0.0516(8) Uani 1 1 d . . . . .
N7 N 0.8292(3) 0.4033(3) 0.4572(2) 0.0562(9) Uani 1 1 d . . . . .
N8 N 0.6285(3) 0.3775(3) 0.37858(19) 0.0532(8) Uani 1 1 d . . . . .
C1 C 0.1750(3) 0.7378(3) 0.0188(2) 0.0453(8) Uani 1 1 d . . . . .
C2 C 0.2023(4) 0.8134(3) 0.0725(3) 0.0613(11) Uani 1 1 d . . . . .
H2A H 0.263963 0.810119 0.122151 0.074 Uiso 1 1 calc R U . . .
C3 C 0.1396(5) 0.8923(4) 0.0532(3) 0.0718(13) Uani 1 1 d . . . . .
H3B H 0.159946 0.941766 0.089557 0.086 Uiso 1 1 calc R U . . .
C4 C 0.0472(5) 0.8989(4) -0.0190(3) 0.0694(12) Uani 1 1 d . . . . .
H4B H 0.002494 0.951659 -0.030736 0.083 Uiso 1 1 calc R U . . .
C5 C 0.0221(4) 0.8264(3) -0.0735(2) 0.0577(11) Uani 1 1 d . . . . .
H5B H -0.038898 0.831624 -0.123356 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0845(3) 0.7443(3) -0.0575(2) 0.0451(8) Uani 1 1 d . . . . .
C7 C 0.0553(3) 0.6676(3) -0.1228(2) 0.0463(9) Uani 1 1 d . . . . .
C8 C 0.1305(3) 0.5848(3) -0.0922(2) 0.0410(8) Uani 1 1 d . . . . .
C9 C 0.1157(3) 0.5075(3) -0.1429(2) 0.0464(8) Uani 1 1 d . . . . .
H9A H 0.058390 0.508872 -0.195091 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1796(3) 0.4283(3) -0.1219(2) 0.0445(8) Uani 1 1 d . . . . .
C11 C 0.1663(3) 0.3469(3) -0.1822(2) 0.0529(9) Uani 1 1 d . . . . .
C12 C 0.1928(3) 0.2634(3) -0.1264(2) 0.0495(9) Uani 1 1 d . . . . .
C13 C 0.1413(5) 0.1797(4) -0.1523(3) 0.0676(12) Uani 1 1 d . . . . .
H13A H 0.077708 0.176908 -0.200826 0.081 Uiso 1 1 calc R U . . .
C14 C 0.1808(6) 0.1016(4) -0.1092(3) 0.0859(17) Uani 1 1 d . . . . .
H14A H 0.144624 0.047199 -0.128641 0.103 Uiso 1 1 calc R U . . .
C15 C 0.2742(6) 0.1044(4) -0.0371(3) 0.0790(15) Uani 1 1 d . . . . .
H15A H 0.303453 0.051567 -0.008811 0.095 Uiso 1 1 calc R U . . .
C16 C 0.3248(4) 0.1856(3) -0.0065(2) 0.0588(10) Uani 1 1 d . . . . .
H16A H 0.386943 0.187272 0.043006 0.071 Uiso 1 1 calc R U . . .
C17 C 0.2833(3) 0.2655(3) -0.0495(2) 0.0462(8) Uani 1 1 d . . . . .
C18 C 0.2655(3) 0.4278(3) -0.0433(2) 0.0423(8) Uani 1 1 d . . . . .
C19 C 0.2834(3) 0.5040(3) 0.0090(2) 0.0458(8) Uani 1 1 d . . . . .
H19A H 0.340930 0.502605 0.061110 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2177(3) 0.5826(3) -0.0144(2) 0.0418(8) Uani 1 1 d . . . . .
C21 C 0.0859(5) 0.6975(4) -0.2113(3) 0.0764(14) Uani 1 1 d . . . . .
H21A H 0.039177 0.749915 -0.231773 0.115 Uiso 1 1 calc R U . . .
H21B H 0.171743 0.710935 -0.203688 0.115 Uiso 1 1 calc R U . . .
H21C H 0.066062 0.650149 -0.253605 0.115 Uiso 1 1 calc R U . . .
C22 C -0.0818(4) 0.6443(4) -0.1359(4) 0.0822(15) Uani 1 1 d . . . . .
H22A H -0.129571 0.696623 -0.155271 0.123 Uiso 1 1 calc R U . . .
H22B H -0.100452 0.597944 -0.179384 0.123 Uiso 1 1 calc R U . . .
H22C H -0.100819 0.623798 -0.081224 0.123 Uiso 1 1 calc R U . . .
C23 C 0.2654(5) 0.3517(4) -0.2399(3) 0.0730(13) Uani 1 1 d . . . . .
H23A H 0.252218 0.403954 -0.276596 0.110 Uiso 1 1 calc R U . . .
H23B H 0.344896 0.354951 -0.202770 0.110 Uiso 1 1 calc R U . . .
H23C H 0.260689 0.299080 -0.276067 0.110 Uiso 1 1 calc R U . . .
C24 C 0.0408(5) 0.3441(5) -0.2426(4) 0.096(2) Uani 1 1 d . . . . .
H24A H 0.028295 0.398355 -0.276509 0.144 Uiso 1 1 calc R U . . .
H24B H 0.037048 0.293691 -0.281574 0.144 Uiso 1 1 calc R U . . .
H24C H -0.021737 0.338544 -0.207823 0.144 Uiso 1 1 calc R U . . .
C25 C 0.3171(3) 0.6485(3) 0.1255(2) 0.0440(8) Uani 1 1 d . . . . .
C26 C 0.4420(3) 0.6497(3) 0.1335(2) 0.0535(10) Uani 1 1 d . . . . .
H26A H 0.476035 0.657349 0.083536 0.064 Uiso 1 1 calc R U . . .
C27 C 0.5181(3) 0.6399(3) 0.2142(2) 0.0558(10) Uani 1 1 d . . . . .
H27A H 0.602601 0.640682 0.218148 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4689(3) 0.6289(3) 0.2901(2) 0.0471(8) Uani 1 1 d . . . . .
C29 C 0.3430(3) 0.6286(3) 0.2816(2) 0.0550(10) Uani 1 1 d . . . . .
H29A H 0.308537 0.622456 0.331603 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2671(3) 0.6373(3) 0.2004(2) 0.0549(10) Uani 1 1 d . . . . .
H30A H 0.182571 0.635766 0.195992 0.066 Uiso 1 1 calc R U . . .
C31 C 0.5507(3) 0.6238(3) 0.3773(2) 0.0479(9) Uani 1 1 d . . . . .
C32 C 0.7411(3) 0.6347(3) 0.4593(2) 0.0474(8) Uani 1 1 d . . . . .
C33 C 0.5776(3) 0.6187(3) 0.5257(2) 0.0505(9) Uani 1 1 d . . . . .
C34 C 0.8745(3) 0.6459(3) 0.4647(2) 0.0498(9) Uani 1 1 d . . . . .
C35 C 0.9501(4) 0.6692(4) 0.5436(3) 0.0670(13) Uani 1 1 d . . . . .
H35A H 0.917674 0.674733 0.594568 0.080 Uiso 1 1 calc R U . . .
C36 C 1.0732(4) 0.6842(4) 0.5465(3) 0.0720(13) Uani 1 1 d . . . . .
H36A H 1.123339 0.700312 0.599289 0.086 Uiso 1 1 calc R U . . .
C37 C 1.1224(4) 0.6755(4) 0.4716(3) 0.0644(12) Uani 1 1 d . . . . .
H37A H 1.205158 0.686660 0.473645 0.077 Uiso 1 1 calc R U . . .
C38 C 1.0491(4) 0.6505(3) 0.3945(3) 0.0621(11) Uani 1 1 d . . . . .
H38A H 1.082725 0.643159 0.344213 0.075 Uiso 1 1 calc R U . . .
C39 C 0.9253(3) 0.6358(3) 0.3904(2) 0.0567(10) Uani 1 1 d . . . . .
H39A H 0.876107 0.619121 0.337359 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5274(4) 0.6107(3) 0.6081(2) 0.0526(9) Uani 1 1 d . . . . .
C41 C 0.6036(5) 0.6199(4) 0.6890(3) 0.0748(15) Uani 1 1 d . . . . .
H41A H 0.686275 0.632064 0.691841 0.090 Uiso 1 1 calc R U . . .
C42 C 0.5587(6) 0.6113(5) 0.7652(3) 0.0902(19) Uani 1 1 d . . . . .
H42A H 0.611153 0.617236 0.819264 0.108 Uiso 1 1 calc R U . . .
C43 C 0.4367(6) 0.5939(4) 0.7622(3) 0.0839(16) Uani 1 1 d . . . . .
H43A H 0.406431 0.588244 0.813999 0.101 Uiso 1 1 calc R U . . .
C44 C 0.3606(5) 0.5849(4) 0.6829(3) 0.0808(15) Uani 1 1 d . . . . .
H44A H 0.277788 0.573514 0.680702 0.097 Uiso 1 1 calc R U . . .
C45 C 0.4050(4) 0.5925(4) 0.6053(3) 0.0678(12) Uani 1 1 d . . . . .
H45A H 0.352419 0.585424 0.551426 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4206(3) 0.3515(3) 0.0633(2) 0.0448(8) Uani 1 1 d . . . . .
C47 C 0.5431(3) 0.3661(3) 0.0622(2) 0.0533(10) Uani 1 1 d . . . . .
H47A H 0.569892 0.370250 0.008947 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6251(3) 0.3745(3) 0.1401(2) 0.0566(11) Uani 1 1 d . . . . .
H48A H 0.707466 0.384014 0.139026 0.068 Uiso 1 1 calc R U . . .
C49 C 0.5870(3) 0.3691(3) 0.2206(2) 0.0482(9) Uani 1 1 d . . . . .
C50 C 0.4644(3) 0.3526(3) 0.2204(2) 0.0555(10) Uani 1 1 d . . . . .
H50A H 0.437474 0.347577 0.273603 0.067 Uiso 1 1 calc R U . . .
C51 C 0.3819(3) 0.3435(3) 0.1426(2) 0.0553(10) Uani 1 1 d . . . . .
H51A H 0.299944 0.331870 0.143511 0.066 Uiso 1 1 calc R U . . .
C52 C 0.6739(3) 0.3815(3) 0.3047(2) 0.0475(9) Uani 1 1 d . . . . .
C53 C 0.8667(3) 0.4046(3) 0.3798(2) 0.0503(9) Uani 1 1 d . . . . .
C54 C 0.7101(3) 0.3892(3) 0.4531(2) 0.0498(9) Uani 1 1 d . . . . .
C55 C 0.9993(3) 0.4144(3) 0.3814(3) 0.0538(9) Uani 1 1 d . . . . .
C56 C 1.0819(4) 0.4117(4) 0.4609(3) 0.0696(13) Uani 1 1 d . . . . .
H56A H 1.053754 0.404725 0.513404 0.084 Uiso 1 1 calc R U . . .
C57 C 1.2058(4) 0.4193(5) 0.4615(4) 0.0845(16) Uani 1 1 d . . . . .
H57A H 1.261093 0.417107 0.514645 0.101 Uiso 1 1 calc R U . . .
C58 C 1.2480(4) 0.4301(5) 0.3846(4) 0.0837(16) Uani 1 1 d . . . . .
H58A H 1.331665 0.435255 0.385714 0.100 Uiso 1 1 calc R U . . .
C59 C 1.1677(4) 0.4333(4) 0.3063(3) 0.0742(14) Uani 1 1 d . . . . .
H59A H 1.196872 0.440897 0.254222 0.089 Uiso 1 1 calc R U . . .
C60 C 1.0437(4) 0.4253(3) 0.3039(3) 0.0616(11) Uani 1 1 d . . . . .
H60A H 0.989506 0.427144 0.250257 0.074 Uiso 1 1 calc R U . . .
C61 C 0.6658(3) 0.3838(3) 0.5376(2) 0.0524(9) Uani 1 1 d . . . . .
C62 C 0.7418(4) 0.4054(4) 0.6154(3) 0.0746(15) Uani 1 1 d . . . . .
H62A H 0.821590 0.424106 0.615148 0.090 Uiso 1 1 calc R U . . .
C63 C 0.7007(5) 0.3995(5) 0.6941(3) 0.0871(18) Uani 1 1 d . . . . .
H63A H 0.753013 0.414257 0.746415 0.104 Uiso 1 1 calc R U . . .
C64 C 0.5837(4) 0.3722(4) 0.6955(3) 0.0723(14) Uani 1 1 d . . . . .
H64A H 0.556445 0.368714 0.748705 0.087 Uiso 1 1 calc R U . . .
C65 C 0.5075(4) 0.3503(4) 0.6193(3) 0.0680(12) Uani 1 1 d . . . . .
H65A H 0.427898 0.331828 0.620405 0.082 Uiso 1 1 calc R U . . .
C66 C 0.5471(4) 0.3551(4) 0.5401(3) 0.0607(10) Uani 1 1 d . . . . .
H66A H 0.494490 0.339243 0.488259 0.073 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 C1 1.399(5) . ?
N1 C20 1.400(5) . ?
N1 C25 1.438(4) . ?
N2 C17 1.405(5) . ?
N2 C18 1.419(5) . ?
N2 C46 1.437(4) . ?
N3 C32 1.334(4) . ?
N3 C31 1.336(5) . ?
N4 C33 1.332(5) . ?
N4 C32 1.336(5) . ?
N5 C33 1.336(5) . ?
N5 C31 1.348(5) . ?
N6 C53 1.340(5) . ?
N6 C52 1.340(5) . ?
N7 C54 1.331(5) . ?
N7 C53 1.340(5) . ?
N8 C52 1.334(5) . ?
N8 C54 1.337(4) . ?
C1 C2 1.401(6) . ?
C1 C6 1.402(5) . ?
C2 C3 1.371(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.372(7) . ?
C3 H3B 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4B 0.9300 . ?
C5 C6 1.407(6) . ?
C5 H5B 0.9300 . ?
C6 C7 1.521(5) . ?
C7 C8 1.517(5) . ?
C7 C21 1.537(5) . ?
C7 C22 1.539(5) . ?
C8 C9 1.388(5) . ?
C8 C20 1.397(4) . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9300 . ?
C10 C18 1.397(5) . ?
C10 C11 1.521(6) . ?
C11 C12 1.514(6) . ?
C11 C24 1.527(6) . ?
C11 C23 1.545(6) . ?
C12 C13 1.400(6) . ?
C12 C17 1.407(5) . ?
C13 C14 1.374(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.375(8) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(7) . ?
C15 H15A 0.9300 . ?
C16 C17 1.400(6) . ?
C16 H16A 0.9300 . ?
C18 C19 1.389(5) . ?
C19 C20 1.393(5) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.371(5) . ?
C25 C30 1.386(5) . ?
C26 C27 1.378(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.395(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.381(5) . ?
C28 C31 1.479(5) . ?
C29 C30 1.381(5) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C32 C34 1.480(5) . ?
C33 C40 1.490(5) . ?
C34 C39 1.381(6) . ?
C34 C35 1.390(5) . ?
C35 C36 1.379(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.365(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.383(6) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
C40 C41 1.380(6) . ?
C40 C45 1.380(6) . ?
C41 C42 1.370(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.372(8) . ?
C42 H42A 0.9300 . ?
C43 C44 1.359(8) . ?
C43 H43A 0.9300 . ?
C44 C45 1.386(7) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C51 1.379(5) . ?
C46 C47 1.383(5) . ?
C47 C48 1.373(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.391(5) . ?
C48 H48A 0.9300 . ?
C49 C50 1.385(5) . ?
C49 C52 1.479(5) . ?
C50 C51 1.376(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C53 C55 1.477(5) . ?
C54 C61 1.483(5) . ?
C55 C60 1.388(6) . ?
C55 C56 1.390(6) . ?
C56 C57 1.381(6) . ?
C56 H56A 0.9300 . ?
C57 C58 1.368(8) . ?
C57 H57A 0.9300 . ?
C58 C59 1.363(7) . ?
C58 H58A 0.9300 . ?
C59 C60 1.378(6) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.373(6) . ?
C61 C66 1.395(6) . ?
C62 C63 1.381(7) . ?
C62 H62A 0.9300 . ?
C63 C64 1.367(7) . ?
C63 H63A 0.9300 . ?
C64 C65 1.357(7) . ?
C64 H64A 0.9300 . ?
C65 C66 1.379(6) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C20 121.1(3) . . ?
C1 N1 C25 119.7(3) . . ?
C20 N1 C25 118.9(3) . . ?
C17 N2 C18 119.0(3) . . ?
C17 N2 C46 119.3(3) . . ?
C18 N2 C46 116.8(3) . . ?
C32 N3 C31 115.7(3) . . ?
C33 N4 C32 115.9(3) . . ?
C33 N5 C31 114.7(3) . . ?
C53 N6 C52 115.3(3) . . ?
C54 N7 C53 115.7(3) . . ?
C52 N8 C54 115.3(3) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C6 120.9(3) . . ?
C2 C1 C6 118.9(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 120.7(5) . . ?
C2 C3 H3B 119.6 . . ?
C4 C3 H3B 119.6 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4B 120.7 . . ?
C3 C4 H4B 120.7 . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 H5B 118.5 . . ?
C6 C5 H5B 118.5 . . ?
C1 C6 C5 117.4(4) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C7 120.1(3) . . ?
C8 C7 C6 111.7(3) . . ?
C8 C7 C21 108.2(3) . . ?
C6 C7 C21 108.6(3) . . ?
C8 C7 C22 109.3(3) . . ?
C6 C7 C22 109.9(3) . . ?
C21 C7 C22 109.2(4) . . ?
C9 C8 C20 117.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C20 C8 C7 122.7(3) . . ?
C10 C9 C8 125.2(3) . . ?
C10 C9 H9A 117.4 . . ?
C8 C9 H9A 117.4 . . ?
C9 C10 C18 116.4(3) . . ?
C9 C10 C11 123.4(3) . . ?
C18 C10 C11 120.0(3) . . ?
C12 C11 C10 108.8(3) . . ?
C12 C11 C24 112.6(4) . . ?
C10 C11 C24 111.7(4) . . ?
C12 C11 C23 106.5(3) . . ?
C10 C11 C23 108.7(4) . . ?
C24 C11 C23 108.4(4) . . ?
C13 C12 C17 116.9(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 119.7(4) . . ?
C14 C13 C12 122.8(4) . . ?
C14 C13 H13A 118.6 . . ?
C12 C13 H13A 118.6 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C16 C17 N2 120.8(3) . . ?
C16 C17 C12 120.1(4) . . ?
N2 C17 C12 119.1(4) . . ?
C19 C18 C10 120.1(3) . . ?
C19 C18 N2 120.8(3) . . ?
C10 C18 N2 119.1(3) . . ?
C18 C19 C20 121.8(3) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C19 C20 C8 119.3(3) . . ?
C19 C20 N1 119.7(3) . . ?
C8 C20 N1 121.0(3) . . ?
C7 C21 H21A 109.5 . . ?
C7 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C7 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C11 C24 H24A 109.5 . . ?
C11 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C11 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 119.0(3) . . ?
C26 C25 N1 120.9(3) . . ?
C30 C25 N1 120.1(3) . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26A 119.4 . . ?
C27 C26 H26A 119.4 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C29 C28 C27 118.1(3) . . ?
C29 C28 C31 121.6(3) . . ?
C27 C28 C31 120.2(3) . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29A 119.3 . . ?
C28 C29 H29A 119.3 . . ?
C29 C30 C25 120.0(3) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
N3 C31 N5 124.6(3) . . ?
N3 C31 C28 117.3(3) . . ?
N5 C31 C28 118.1(3) . . ?
N3 C32 N4 124.1(3) . . ?
N3 C32 C34 117.4(3) . . ?
N4 C32 C34 118.4(3) . . ?
N4 C33 N5 124.9(3) . . ?
N4 C33 C40 117.2(3) . . ?
N5 C33 C40 118.0(3) . . ?
C39 C34 C35 119.0(4) . . ?
C39 C34 C32 120.3(3) . . ?
C35 C34 C32 120.7(3) . . ?
C36 C35 C34 120.0(4) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 120.5(4) . . ?
C37 C38 H38A 119.7 . . ?
C39 C38 H38A 119.7 . . ?
C34 C39 C38 120.2(4) . . ?
C34 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C41 C40 C45 118.7(4) . . ?
C41 C40 C33 120.3(4) . . ?
C45 C40 C33 121.0(3) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C41 C42 C43 120.4(5) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C45 120.7(5) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C40 C45 C44 120.0(4) . . ?
C40 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C51 C46 C47 119.8(3) . . ?
C51 C46 N2 120.2(3) . . ?
C47 C46 N2 119.9(3) . . ?
C48 C47 C46 119.8(3) . . ?
C48 C47 H47A 120.1 . . ?
C46 C47 H47A 120.1 . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C50 C49 C48 118.3(3) . . ?
C50 C49 C52 120.2(3) . . ?
C48 C49 C52 121.5(3) . . ?
C51 C50 C49 120.9(3) . . ?
C51 C50 H50A 119.6 . . ?
C49 C50 H50A 119.6 . . ?
C50 C51 C46 120.1(3) . . ?
C50 C51 H51A 120.0 . . ?
C46 C51 H51A 120.0 . . ?
N8 C52 N6 124.7(3) . . ?
N8 C52 C49 117.3(3) . . ?
N6 C52 C49 118.0(3) . . ?
N6 C53 N7 124.2(3) . . ?
N6 C53 C55 118.1(3) . . ?
N7 C53 C55 117.6(3) . . ?
N7 C54 N8 124.7(3) . . ?
N7 C54 C61 117.3(3) . . ?
N8 C54 C61 118.0(3) . . ?
C60 C55 C56 119.0(4) . . ?
C60 C55 C53 120.9(3) . . ?
C56 C55 C53 120.2(4) . . ?
C57 C56 C55 119.7(4) . . ?
C57 C56 H56A 120.1 . . ?
C55 C56 H56A 120.1 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58A 119.9 . . ?
C57 C58 H58A 119.9 . . ?
C58 C59 C60 120.3(5) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C59 C60 C55 120.3(4) . . ?
C59 C60 H60A 119.9 . . ?
C55 C60 H60A 119.9 . . ?
C62 C61 C66 118.5(4) . . ?
C62 C61 C54 120.6(4) . . ?
C66 C61 C54 120.9(3) . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C64 C63 C62 120.5(4) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C65 C64 C63 119.8(4) . . ?
C65 C64 H64A 120.1 . . ?
C63 C64 H64A 120.1 . . ?
C64 C65 C66 120.5(4) . . ?
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C65 C66 C61 120.2(4) . . ?
C65 C66 H66A 119.9 . . ?
C61 C66 H66A 119.9 . . ?

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
C20 N1 C1 C2 -176.3(3) . . . . ?
C25 N1 C1 C2 9.8(5) . . . . ?
C20 N1 C1 C6 3.3(5) . . . . ?
C25 N1 C1 C6 -170.7(3) . . . . ?
N1 C1 C2 C3 -178.5(4) . . . . ?
C6 C1 C2 C3 2.0(6) . . . . ?
C1 C2 C3 C4 0.7(8) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C3 C4 C5 C6 1.9(7) . . . . ?
N1 C1 C6 C5 177.8(3) . . . . ?
C2 C1 C6 C5 -2.7(5) . . . . ?
N1 C1 C6 C7 -3.9(5) . . . . ?
C2 C1 C6 C7 175.6(4) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C7 -177.6(4) . . . . ?
C1 C6 C7 C8 3.0(5) . . . . ?
C5 C6 C7 C8 -178.7(3) . . . . ?
C1 C6 C7 C21 -116.2(4) . . . . ?
C5 C6 C7 C21 62.0(5) . . . . ?
C1 C6 C7 C22 124.5(4) . . . . ?
C5 C6 C7 C22 -57.3(5) . . . . ?
C6 C7 C8 C9 179.4(3) . . . . ?
C21 C7 C8 C9 -61.1(4) . . . . ?
C22 C7 C8 C9 57.6(5) . . . . ?
C6 C7 C8 C20 -1.8(5) . . . . ?
C21 C7 C8 C20 117.7(4) . . . . ?
C22 C7 C8 C20 -123.5(4) . . . . ?
C20 C8 C9 C10 0.7(5) . . . . ?
C7 C8 C9 C10 179.6(3) . . . . ?
C8 C9 C10 C18 -0.2(5) . . . . ?
C8 C9 C10 C11 -176.0(3) . . . . ?
C9 C10 C11 C12 -151.6(4) . . . . ?
C18 C10 C11 C12 32.7(4) . . . . ?
C9 C10 C11 C24 -26.7(6) . . . . ?
C18 C10 C11 C24 157.6(4) . . . . ?
C9 C10 C11 C23 92.9(4) . . . . ?
C18 C10 C11 C23 -82.8(4) . . . . ?
C10 C11 C12 C13 151.8(4) . . . . ?
C24 C11 C12 C13 27.4(5) . . . . ?
C23 C11 C12 C13 -91.3(5) . . . . ?
C10 C11 C12 C17 -35.7(4) . . . . ?
C24 C11 C12 C17 -160.1(4) . . . . ?
C23 C11 C12 C17 81.2(4) . . . . ?
C17 C12 C13 C14 -4.0(6) . . . . ?
C11 C12 C13 C14 168.7(4) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C13 C14 C15 C16 2.3(8) . . . . ?
C14 C15 C16 C17 -1.2(7) . . . . ?
C15 C16 C17 N2 179.1(4) . . . . ?
C15 C16 C17 C12 -2.5(6) . . . . ?
C18 N2 C17 C16 -159.7(3) . . . . ?
C46 N2 C17 C16 -5.1(5) . . . . ?
C18 N2 C17 C12 21.9(5) . . . . ?
C46 N2 C17 C12 176.5(3) . . . . ?
C13 C12 C17 C16 4.9(5) . . . . ?
C11 C12 C17 C16 -168.0(3) . . . . ?
C13 C12 C17 N2 -176.6(3) . . . . ?
C11 C12 C17 N2 10.4(5) . . . . ?
C9 C10 C18 C19 -0.2(5) . . . . ?
C11 C10 C18 C19 175.8(3) . . . . ?
C9 C10 C18 N2 179.5(3) . . . . ?
C11 C10 C18 N2 -4.5(5) . . . . ?
C17 N2 C18 C19 154.7(3) . . . . ?
C46 N2 C18 C19 -0.5(5) . . . . ?
C17 N2 C18 C10 -24.9(5) . . . . ?
C46 N2 C18 C10 179.9(3) . . . . ?
C10 C18 C19 C20 0.0(5) . . . . ?
N2 C18 C19 C20 -179.7(3) . . . . ?
C18 C19 C20 C8 0.5(5) . . . . ?
C18 C19 C20 N1 179.5(3) . . . . ?
C9 C8 C20 C19 -0.8(5) . . . . ?
C7 C8 C20 C19 -179.7(3) . . . . ?
C9 C8 C20 N1 -179.7(3) . . . . ?
C7 C8 C20 N1 1.4(5) . . . . ?
C1 N1 C20 C19 179.1(3) . . . . ?
C25 N1 C20 C19 -6.9(5) . . . . ?
C1 N1 C20 C8 -2.0(5) . . . . ?
C25 N1 C20 C8 172.0(3) . . . . ?
C1 N1 C25 C26 -106.3(4) . . . . ?
C20 N1 C25 C26 79.6(5) . . . . ?
C1 N1 C25 C30 74.4(5) . . . . ?
C20 N1 C25 C30 -99.7(4) . . . . ?
C30 C25 C26 C27 0.2(7) . . . . ?
N1 C25 C26 C27 -179.1(4) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C27 C28 C29 -0.4(7) . . . . ?
C26 C27 C28 C31 -176.3(4) . . . . ?
C27 C28 C29 C30 1.2(7) . . . . ?
C31 C28 C29 C30 177.1(4) . . . . ?
C28 C29 C30 C25 -1.3(8) . . . . ?
C26 C25 C30 C29 0.6(7) . . . . ?
N1 C25 C30 C29 179.9(4) . . . . ?
C32 N3 C31 N5 -3.3(6) . . . . ?
C32 N3 C31 C28 174.0(4) . . . . ?
C33 N5 C31 N3 2.5(6) . . . . ?
C33 N5 C31 C28 -174.8(4) . . . . ?
C29 C28 C31 N3 -175.1(4) . . . . ?
C27 C28 C31 N3 0.7(6) . . . . ?
C29 C28 C31 N5 2.4(6) . . . . ?
C27 C28 C31 N5 178.2(4) . . . . ?
C31 N3 C32 N4 0.6(7) . . . . ?
C31 N3 C32 C34 -178.0(4) . . . . ?
C33 N4 C32 N3 2.7(7) . . . . ?
C33 N4 C32 C34 -178.8(4) . . . . ?
C32 N4 C33 N5 -3.6(6) . . . . ?
C32 N4 C33 C40 178.0(4) . . . . ?
C31 N5 C33 N4 1.2(6) . . . . ?
C31 N5 C33 C40 179.6(4) . . . . ?
N3 C32 C34 C39 -12.0(6) . . . . ?
N4 C32 C34 C39 169.3(4) . . . . ?
N3 C32 C34 C35 166.1(5) . . . . ?
N4 C32 C34 C35 -12.5(6) . . . . ?
C39 C34 C35 C36 1.7(8) . . . . ?
C32 C34 C35 C36 -176.5(5) . . . . ?
C34 C35 C36 C37 -0.6(8) . . . . ?
C35 C36 C37 C38 -1.1(8) . . . . ?
C36 C37 C38 C39 1.6(8) . . . . ?
C35 C34 C39 C38 -1.2(7) . . . . ?
C32 C34 C39 C38 177.0(4) . . . . ?
C37 C38 C39 C34 -0.4(8) . . . . ?
N4 C33 C40 C41 3.1(7) . . . . ?
N5 C33 C40 C41 -175.4(4) . . . . ?
N4 C33 C40 C45 -175.7(4) . . . . ?
N5 C33 C40 C45 5.7(6) . . . . ?
C45 C40 C41 C42 -0.1(8) . . . . ?
C33 C40 C41 C42 -179.0(5) . . . . ?
C40 C41 C42 C43 -0.4(10) . . . . ?
C41 C42 C43 C44 0.2(10) . . . . ?
C42 C43 C44 C45 0.4(10) . . . . ?
C41 C40 C45 C44 0.7(8) . . . . ?
C33 C40 C45 C44 179.6(5) . . . . ?
C43 C44 C45 C40 -0.9(9) . . . . ?
C17 N2 C46 C51 -76.0(5) . . . . ?
C18 N2 C46 C51 79.1(5) . . . . ?
C17 N2 C46 C47 106.6(4) . . . . ?
C18 N2 C46 C47 -98.3(4) . . . . ?
C51 C46 C47 C48 -1.4(7) . . . . ?
N2 C46 C47 C48 176.0(4) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C47 C48 C49 C50 1.7(7) . . . . ?
C47 C48 C49 C52 -177.7(4) . . . . ?
C48 C49 C50 C51 -1.2(7) . . . . ?
C52 C49 C50 C51 178.2(4) . . . . ?
C49 C50 C51 C46 -0.5(8) . . . . ?
C47 C46 C51 C50 1.9(7) . . . . ?
N2 C46 C51 C50 -175.5(4) . . . . ?
C54 N8 C52 N6 1.1(6) . . . . ?
C54 N8 C52 C49 -179.8(4) . . . . ?
C53 N6 C52 N8 -0.3(6) . . . . ?
C53 N6 C52 C49 -179.4(4) . . . . ?
C50 C49 C52 N8 -1.1(6) . . . . ?
C48 C49 C52 N8 178.2(4) . . . . ?
C50 C49 C52 N6 178.0(4) . . . . ?
C48 C49 C52 N6 -2.6(6) . . . . ?
C52 N6 C53 N7 -1.0(6) . . . . ?
C52 N6 C53 C55 176.7(4) . . . . ?
C54 N7 C53 N6 1.4(7) . . . . ?
C54 N7 C53 C55 -176.3(4) . . . . ?
C53 N7 C54 N8 -0.6(7) . . . . ?
C53 N7 C54 C61 177.7(4) . . . . ?
C52 N8 C54 N7 -0.6(6) . . . . ?
C52 N8 C54 C61 -178.8(4) . . . . ?
N6 C53 C55 C60 8.6(7) . . . . ?
N7 C53 C55 C60 -173.5(4) . . . . ?
N6 C53 C55 C56 -170.5(4) . . . . ?
N7 C53 C55 C56 7.4(7) . . . . ?
C60 C55 C56 C57 -0.3(8) . . . . ?
C53 C55 C56 C57 178.8(5) . . . . ?
C55 C56 C57 C58 0.4(10) . . . . ?
C56 C57 C58 C59 -0.1(10) . . . . ?
C57 C58 C59 C60 -0.3(10) . . . . ?
C58 C59 C60 C55 0.4(8) . . . . ?
C56 C55 C60 C59 -0.1(7) . . . . ?
C53 C55 C60 C59 -179.2(5) . . . . ?
N7 C54 C61 C62 9.1(7) . . . . ?
N8 C54 C61 C62 -172.5(5) . . . . ?
N7 C54 C61 C66 -169.6(4) . . . . ?
N8 C54 C61 C66 8.8(6) . . . . ?
C66 C61 C62 C63 -0.6(9) . . . . ?
C54 C61 C62 C63 -179.4(5) . . . . ?
C61 C62 C63 C64 -0.1(10) . . . . ?
C62 C63 C64 C65 0.3(10) . . . . ?
C63 C64 C65 C66 0.1(9) . . . . ?
C64 C65 C66 C61 -0.8(8) . . . . ?
C62 C61 C66 C65 1.1(8) . . . . ?
C54 C61 C66 C65 179.8(5) . . . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_cdy-1
_audit_block_doi                 10.5517/ccdc.csd.cc23tmq9
_database_code_depnum_ccdc_archive 'CCDC 1961051'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC08679J 2019
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-07-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H42 N2 O4 S2'
_chemical_formula_sum            'C49 H42 N2 O4 S2'
_chemical_formula_weight         786.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.61240(10)
_cell_length_b                   11.87010(10)
_cell_length_c                   24.4095(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.6300(10)
_cell_angle_gamma                90
_cell_volume                     3942.50(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14856
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5490
_cell_measurement_theta_min      3.2470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25030
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.060
_diffrn_reflns_theta_max         67.060
_diffrn_reflns_theta_min         3.248
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 117.00   0.50    0.09    --  109.88 -46.00 117.00   64
  2  ω     86.00 178.00   0.50    0.09    --  109.88  30.00   0.00  184
  3  ω    113.00 139.00   0.50    0.09    --  109.88  61.00 120.00   52
  4  ω     94.00 176.00   0.50    0.09    --  109.88  46.00 -92.00  164
  5  ω    135.00 173.00   0.50    0.09    --  109.88  61.00-180.00   76
  6  ω     88.00 178.00   0.50    0.09    --  109.88  45.00-120.00  180
  7  ω     89.00 131.00   0.50    0.09    --  109.88  61.00-180.00   84
  8  ω     36.00 106.00   0.50    0.09    --  109.88 -94.00  30.00  140
  9  ω     58.00  87.00   0.50    0.05    --   43.30-125.00 -30.00   58
 10  ω     39.00 115.00   0.50    0.09    --  109.88-125.00 -30.00  152
 11  ω     40.00  76.00   0.50    0.09    --  109.88 -94.00  90.00   72
 12  ω     36.00 106.00   0.50    0.09    --  109.88 -94.00 150.00  140
 13  ω     -7.00  18.00   0.50    0.05    --   43.30 -46.00 117.00   50
 14  ω    -65.00  32.00   0.50    0.05    --  -43.30  46.00 -92.00  194
 15  ω    -65.00 -17.00   0.50    0.09    --  -90.25 125.00   0.00   96
 16  ω   -112.00 -58.00   0.50    0.09    --  -90.25  46.00 -92.00  108
 17  ω   -118.00 -33.00   0.50    0.05    --  -43.30 -46.00 117.00  170
 18  ω   -117.00 -92.00   0.50    0.05    --  -43.30-125.00 -90.00   50
 19  ω   -116.00 -86.00   0.50    0.05    --  -43.30-125.00-120.00   60
 20  ω   -141.00-116.00   0.50    0.09    --  -90.25 -46.00 117.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0202807000
_diffrn_orient_matrix_UB_12      0.0721859000
_diffrn_orient_matrix_UB_13      0.0508991000
_diffrn_orient_matrix_UB_21      0.1113535000
_diffrn_orient_matrix_UB_22      0.0158478000
_diffrn_orient_matrix_UB_23      0.0102396000
_diffrn_orient_matrix_UB_31      -0.0027407000
_diffrn_orient_matrix_UB_32      0.1066706000
_diffrn_orient_matrix_UB_33      -0.0359438000
_diffrn_oxdiff_ac3_digest_frames 
;
01858e3f5100dd3683cc8c10d26a80b14302144e21e
;
_diffrn_oxdiff_ac3_digest_hkl    
;
017d8c15c03495da242710023cb90e427efb80
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6462
_reflns_number_total             7049
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0357
_refine_ls_restrained_S_all      1.055
_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)+(0.0456P)²+2.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0941
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00N(H00N), C00R(H00R), C00S(H00S),
 C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C012(H012), C013(H013), C015(H015), C017(H017), C018(H018), C01B(H01J),
 C01C(H01K), C01D(H01L), C01E(H01M), C01F(H01N), C01H(H01R), C01I(H01S),
 C01J(H01T), C01K(H01U), C01L(H01V)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00C), C014(H01A,H01B,H01C), C016(H01D,H01E,H01F), C019(H01G,
 H01H,H01I), C01G(H01O,H01P,H01Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.12230(2) 0.24563(3) 0.64274(2) 0.01453(10) Uani 1 1 d . . . . .
S002 S 0.24493(3) 0.28171(3) 0.37914(2) 0.01705(10) Uani 1 1 d . . . . .
O003 O 0.08057(8) 0.15693(9) 0.67501(5) 0.0207(2) Uani 1 1 d . . . . .
O004 O 0.23616(8) 0.27699(10) 0.32021(4) 0.0238(3) Uani 1 1 d . . . . .
O005 O 0.09885(8) 0.25159(10) 0.58480(4) 0.0220(2) Uani 1 1 d . . . . .
O006 O 0.19945(8) 0.37281(10) 0.40797(5) 0.0251(3) Uani 1 1 d . . . . .
N007 N 0.64907(9) 0.20988(11) 0.46779(5) 0.0143(3) Uani 1 1 d . . . . .
N008 N 0.55744(9) 0.18840(10) 0.65994(5) 0.0134(2) Uani 1 1 d . . . . .
C009 C 0.45583(10) 0.20830(12) 0.65854(6) 0.0129(3) Uani 1 1 d . . . . .
C00A C 0.66516(10) 0.23945(12) 0.52434(6) 0.0129(3) Uani 1 1 d . . . . .
C00B C 0.55966(11) 0.23881(13) 0.44161(6) 0.0146(3) Uani 1 1 d . . . . .
C00C C 0.25099(10) 0.23693(12) 0.65085(6) 0.0138(3) Uani 1 1 d . . . . .
C00D C 0.61868(10) 0.23004(12) 0.61772(6) 0.0122(3) Uani 1 1 d . . . . .
C00E C 0.73702(10) 0.18666(13) 0.43900(6) 0.0139(3) Uani 1 1 d . . . . .
C00F C 0.39548(11) 0.17428(12) 0.70136(6) 0.0152(3) Uani 1 1 d . . . . .
H00F H 0.423721 0.142645 0.732902 0.018 Uiso 1 1 calc R . . . .
C00G C 0.75728(10) 0.34180(12) 0.59291(6) 0.0129(3) Uani 1 1 d . . . . .
H00G H 0.810435 0.387376 0.602839 0.015 Uiso 1 1 calc R . . . .
C00H C 0.69441(10) 0.30446(12) 0.63301(6) 0.0125(3) Uani 1 1 d . . . . .
C00I C 0.08529(10) 0.37448(13) 0.67229(6) 0.0144(3) Uani 1 1 d . . . . .
C00J C 0.29430(11) 0.18743(13) 0.69702(6) 0.0156(3) Uani 1 1 d . . . . .
H00J H 0.255198 0.162875 0.725275 0.019 Uiso 1 1 calc R . . . .
C00K C 0.80507(10) 0.35373(12) 0.49113(6) 0.0133(3) Uani 1 1 d . . . . .
C00L C 0.60695(10) 0.18975(12) 0.56417(6) 0.0132(3) Uani 1 1 d . . . . .
C00M C 0.61123(10) 0.15713(13) 0.70889(6) 0.0142(3) Uani 1 1 d . . . . .
C00N C 0.08783(11) 0.38667(13) 0.72916(6) 0.0171(3) Uani 1 1 d . . . . .
H00N H 0.113770 0.330227 0.751690 0.021 Uiso 1 1 calc R . . . .
C00O C 0.68690(11) 0.22934(13) 0.72685(6) 0.0151(3) Uani 1 1 d . . . . .
C00P C 0.74193(10) 0.31201(12) 0.53799(6) 0.0121(3) Uani 1 1 d . . . . .
C00Q C 0.81828(11) 0.25524(12) 0.45149(6) 0.0135(3) Uani 1 1 d . . . . .
C00R C 0.31027(11) 0.27744(13) 0.60959(6) 0.0169(3) Uani 1 1 d . . . . .
H00R H 0.281892 0.313166 0.579147 0.020 Uiso 1 1 calc R . . . .
C00S C 0.83202(12) 0.07348(13) 0.37844(6) 0.0194(3) Uani 1 1 d . . . . .
H00S H 0.836317 0.014708 0.353429 0.023 Uiso 1 1 calc R . . . .
C00T C 0.04742(10) 0.45799(13) 0.63813(6) 0.0166(3) Uani 1 1 d . . . . .
H00T H 0.046687 0.448729 0.600288 0.020 Uiso 1 1 calc R . . . .
C00U C 0.70420(11) 0.33714(12) 0.69380(6) 0.0148(3) Uani 1 1 d . . . . .
C00V C 0.43836(12) 0.22134(14) 0.36777(6) 0.0187(3) Uani 1 1 d . . . . .
H00V H 0.420581 0.195326 0.332949 0.022 Uiso 1 1 calc R . . . .
C00W C 0.36994(11) 0.27831(13) 0.39861(6) 0.0170(3) Uani 1 1 d . . . . .
C00X C 0.49293(11) 0.30671(13) 0.46960(6) 0.0172(3) Uani 1 1 d . . . . .
H00X H 0.512538 0.340280 0.502554 0.021 Uiso 1 1 calc R . . . .
C00Y C 0.74393(11) 0.09494(13) 0.40392(6) 0.0169(3) Uani 1 1 d . . . . .
H00Y H 0.689962 0.048215 0.397549 0.020 Uiso 1 1 calc R . . . .
C00Z C 0.90398(11) 0.40038(13) 0.51243(6) 0.0165(3) Uani 1 1 d . . . . .
H00A H 0.892792 0.462233 0.536817 0.025 Uiso 1 1 calc GR . . . .
H00B H 0.941436 0.425952 0.482108 0.025 Uiso 1 1 calc GR . . . .
H00C H 0.939638 0.342174 0.531717 0.025 Uiso 1 1 calc GR . . . .
C010 C 0.90690(11) 0.22891(13) 0.42731(6) 0.0171(3) Uani 1 1 d . . . . .
H010 H 0.962614 0.271398 0.435947 0.020 Uiso 1 1 calc R . . . .
C011 C 0.39869(11) 0.32433(14) 0.44890(6) 0.0191(3) Uani 1 1 d . . . . .
H011 H 0.354524 0.366937 0.468597 0.023 Uiso 1 1 calc R . . . .
C012 C 0.59369(11) 0.05536(13) 0.73512(6) 0.0187(3) Uani 1 1 d . . . . .
H012 H 0.544972 0.007056 0.721605 0.022 Uiso 1 1 calc R . . . .
C013 C 0.41073(11) 0.26468(13) 0.61379(6) 0.0170(3) Uani 1 1 d . . . . .
H013 H 0.449590 0.293937 0.586482 0.020 Uiso 1 1 calc R . . . .
C014 C 0.53965(11) 0.09309(13) 0.54993(6) 0.0180(3) Uani 1 1 d . . . . .
H01A H 0.477471 0.121760 0.536644 0.027 Uiso 1 1 calc GR . . . .
H01B H 0.530021 0.048021 0.581984 0.027 Uiso 1 1 calc GR . . . .
H01C H 0.568456 0.047757 0.522049 0.027 Uiso 1 1 calc GR . . . .
C015 C 0.91326(11) 0.14000(14) 0.39046(6) 0.0199(3) Uani 1 1 d . . . . .
H015 H 0.972487 0.125176 0.373795 0.024 Uiso 1 1 calc R . . . .
C016 C 0.75010(11) 0.45009(13) 0.46073(6) 0.0170(3) Uani 1 1 d . . . . .
H01D H 0.686838 0.423779 0.447915 0.026 Uiso 1 1 calc GR . . . .
H01E H 0.787507 0.474071 0.430083 0.026 Uiso 1 1 calc GR . . . .
H01F H 0.741791 0.512299 0.485302 0.026 Uiso 1 1 calc GR . . . .
C017 C 0.01055(11) 0.55573(13) 0.66113(7) 0.0195(3) Uani 1 1 d . . . . .
H017 H -0.015222 0.612320 0.638634 0.023 Uiso 1 1 calc R . . . .
C018 C 0.01212(11) 0.56903(14) 0.71744(7) 0.0207(3) Uani 1 1 d . . . . .
H018 H -0.012778 0.634493 0.732717 0.025 Uiso 1 1 calc R . . . .
C019 C 0.62318(12) 0.42325(13) 0.70709(6) 0.0192(3) Uani 1 1 d . . . . .
H01G H 0.632555 0.490678 0.686157 0.029 Uiso 1 1 calc GR . . . .
H01H H 0.626712 0.440944 0.745471 0.029 Uiso 1 1 calc GR . . . .
H01I H 0.559921 0.391647 0.697895 0.029 Uiso 1 1 calc GR . . . .
C01A C 0.19847(10) 0.15402(14) 0.40521(6) 0.0180(3) Uani 1 1 d . . . . .
C01B C 0.53263(11) 0.20299(13) 0.38841(6) 0.0179(3) Uani 1 1 d . . . . .
H01J H 0.578393 0.166769 0.366989 0.021 Uiso 1 1 calc R . . . .
C01C C 0.05081(11) 0.48484(14) 0.75128(6) 0.0202(3) Uani 1 1 d . . . . .
H01K H 0.051832 0.494524 0.789098 0.024 Uiso 1 1 calc R . . . .
C01D C 0.64920(12) 0.02621(15) 0.78152(7) 0.0243(4) Uani 1 1 d . . . . .
H01L H 0.637041 -0.040975 0.799715 0.029 Uiso 1 1 calc R . . . .
C01E C 0.16219(11) 0.15180(16) 0.45802(6) 0.0241(4) Uani 1 1 d . . . . .
H01M H 0.162704 0.216474 0.479528 0.029 Uiso 1 1 calc R . . . .
C01F C 0.20023(11) 0.05759(14) 0.37289(7) 0.0222(3) Uani 1 1 d . . . . .
H01N H 0.226203 0.059776 0.338081 0.027 Uiso 1 1 calc R . . . .
C01G C 0.80362(11) 0.39105(14) 0.70786(6) 0.0207(3) Uani 1 1 d . . . . .
H01O H 0.855240 0.339141 0.699646 0.031 Uiso 1 1 calc GR . . . .
H01P H 0.807117 0.409492 0.746156 0.031 Uiso 1 1 calc GR . . . .
H01Q H 0.811003 0.458417 0.686602 0.031 Uiso 1 1 calc GR . . . .
C01H C 0.74242(11) 0.19759(15) 0.77317(6) 0.0214(3) Uani 1 1 d . . . . .
H01R H 0.793270 0.243835 0.785901 0.026 Uiso 1 1 calc R . . . .
C01I C 0.72291(12) 0.09795(16) 0.80057(7) 0.0270(4) Uani 1 1 d . . . . .
H01S H 0.759605 0.079162 0.831966 0.032 Uiso 1 1 calc R . . . .
C01J C 0.12535(12) 0.05141(18) 0.47787(7) 0.0311(4) Uani 1 1 d . . . . .
H01T H 0.100848 0.048543 0.513020 0.037 Uiso 1 1 calc R . . . .
C01K C 0.12478(13) -0.04464(17) 0.44568(8) 0.0330(4) Uani 1 1 d . . . . .
H01U H 0.098954 -0.111375 0.459101 0.040 Uiso 1 1 calc R . . . .
C01L C 0.16262(13) -0.04181(15) 0.39345(8) 0.0297(4) Uani 1 1 d . . . . .
H01V H 0.162709 -0.106841 0.372198 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O003 1.4412(11) . ?
S001 O005 1.4427(11) . ?
S001 C00C 1.7603(15) . ?
S001 C00I 1.7702(15) . ?
S002 O004 1.4411(11) . ?
S002 O006 1.4398(12) . ?
S002 C00W 1.7541(15) . ?
S002 C01A 1.7679(16) . ?
N007 C00A 1.4351(18) . ?
N007 C00B 1.4011(19) . ?
N007 C00E 1.4322(19) . ?
N008 C009 1.4027(18) . ?
N008 C00D 1.4318(18) . ?
N008 C00M 1.4323(18) . ?
C009 C00F 1.407(2) . ?
C009 C013 1.407(2) . ?
C00A C00L 1.402(2) . ?
C00A C00P 1.388(2) . ?
C00B C00X 1.406(2) . ?
C00B C01B 1.405(2) . ?
C00C C00J 1.387(2) . ?
C00C C00R 1.394(2) . ?
C00D C00H 1.400(2) . ?
C00D C00L 1.397(2) . ?
C00E C00Q 1.400(2) . ?
C00E C00Y 1.390(2) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.387(2) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.391(2) . ?
C00G C00P 1.396(2) . ?
C00H C00U 1.5359(19) . ?
C00I C00N 1.395(2) . ?
C00I C00T 1.385(2) . ?
C00J H00J 0.9300 . ?
C00K C00P 1.5323(19) . ?
C00K C00Q 1.532(2) . ?
C00K C00Z 1.5328(19) . ?
C00K C016 1.545(2) . ?
C00L C014 1.503(2) . ?
C00M C00O 1.401(2) . ?
C00M C012 1.391(2) . ?
C00N H00N 0.9300 . ?
C00N C01C 1.385(2) . ?
C00O C00U 1.534(2) . ?
C00O C01H 1.394(2) . ?
C00Q C010 1.393(2) . ?
C00R H00R 0.9300 . ?
C00R C013 1.377(2) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.390(2) . ?
C00S C015 1.383(2) . ?
C00T H00T 0.9300 . ?
C00T C017 1.389(2) . ?
C00U C019 1.545(2) . ?
C00U C01G 1.527(2) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.390(2) . ?
C00V C01B 1.382(2) . ?
C00W C011 1.390(2) . ?
C00X H00X 0.9300 . ?
C00X C011 1.381(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00C 0.9600 . ?
C010 H010 0.9300 . ?
C010 C015 1.391(2) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C01D 1.387(2) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H015 0.9300 . ?
C016 H01D 0.9600 . ?
C016 H01E 0.9600 . ?
C016 H01F 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.383(2) . ?
C018 H018 0.9300 . ?
C018 C01C 1.391(2) . ?
C019 H01G 0.9600 . ?
C019 H01H 0.9600 . ?
C019 H01I 0.9600 . ?
C01A C01E 1.394(2) . ?
C01A C01F 1.391(2) . ?
C01B H01J 0.9300 . ?
C01C H01K 0.9300 . ?
C01D H01L 0.9300 . ?
C01D C01I 1.386(3) . ?
C01E H01M 0.9300 . ?
C01E C01J 1.386(3) . ?
C01F H01N 0.9300 . ?
C01F C01L 1.386(3) . ?
C01G H01O 0.9600 . ?
C01G H01P 0.9600 . ?
C01G H01Q 0.9600 . ?
C01H H01R 0.9300 . ?
C01H C01I 1.388(2) . ?
C01I H01S 0.9300 . ?
C01J H01T 0.9300 . ?
C01J C01K 1.385(3) . ?
C01K H01U 0.9300 . ?
C01K C01L 1.389(3) . ?
C01L H01V 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S001 O005 119.47(7) . . ?
O003 S001 C00C 107.58(7) . . ?
O003 S001 C00I 106.70(7) . . ?
O005 S001 C00C 107.75(7) . . ?
O005 S001 C00I 107.43(7) . . ?
C00C S001 C00I 107.38(7) . . ?
O004 S002 C00W 108.77(7) . . ?
O004 S002 C01A 107.80(7) . . ?
O006 S002 O004 119.51(7) . . ?
O006 S002 C00W 108.19(7) . . ?
O006 S002 C01A 107.74(7) . . ?
C00W S002 C01A 103.71(7) . . ?
C00B N007 C00A 119.04(12) . . ?
C00B N007 C00E 123.42(12) . . ?
C00E N007 C00A 114.35(11) . . ?
C009 N008 C00D 121.22(12) . . ?
C009 N008 C00M 122.97(11) . . ?
C00D N008 C00M 113.30(11) . . ?
N008 C009 C00F 122.00(13) . . ?
N008 C009 C013 120.48(13) . . ?
C00F C009 C013 117.53(13) . . ?
C00L C00A N007 119.36(13) . . ?
C00P C00A N007 118.43(13) . . ?
C00P C00A C00L 122.11(13) . . ?
N007 C00B C00X 118.93(13) . . ?
N007 C00B C01B 123.25(14) . . ?
C01B C00B C00X 117.81(13) . . ?
C00J C00C S001 120.98(11) . . ?
C00J C00C C00R 119.44(13) . . ?
C00R C00C S001 119.55(11) . . ?
C00H C00D N008 117.73(12) . . ?
C00L C00D N008 120.13(13) . . ?
C00L C00D C00H 121.95(13) . . ?
C00Q C00E N007 116.59(13) . . ?
C00Y C00E N007 121.68(13) . . ?
C00Y C00E C00Q 121.51(14) . . ?
C009 C00F H00F 119.7 . . ?
C00J C00F C009 120.70(13) . . ?
C00J C00F H00F 119.7 . . ?
C00H C00G H00G 119.4 . . ?
C00H C00G C00P 121.11(13) . . ?
C00P C00G H00G 119.4 . . ?
C00D C00H C00U 117.38(12) . . ?
C00G C00H C00D 118.46(13) . . ?
C00G C00H C00U 124.14(13) . . ?
C00N C00I S001 119.72(12) . . ?
C00T C00I S001 118.58(11) . . ?
C00T C00I C00N 121.52(14) . . ?
C00C C00J H00J 119.7 . . ?
C00F C00J C00C 120.51(13) . . ?
C00F C00J H00J 119.7 . . ?
C00P C00K C00Z 111.68(11) . . ?
C00P C00K C016 108.87(11) . . ?
C00Q C00K C00P 107.66(12) . . ?
C00Q C00K C00Z 111.86(12) . . ?
C00Q C00K C016 109.00(11) . . ?
C00Z C00K C016 107.71(12) . . ?
C00A C00L C014 120.91(13) . . ?
C00D C00L C00A 116.95(13) . . ?
C00D C00L C014 122.05(13) . . ?
C00O C00M N008 117.16(13) . . ?
C012 C00M N008 121.24(13) . . ?
C012 C00M C00O 121.44(13) . . ?
C00I C00N H00N 120.8 . . ?
C01C C00N C00I 118.43(14) . . ?
C01C C00N H00N 120.8 . . ?
C00M C00O C00U 117.92(13) . . ?
C01H C00O C00M 117.73(14) . . ?
C01H C00O C00U 124.34(14) . . ?
C00A C00P C00G 118.60(13) . . ?
C00A C00P C00K 117.14(12) . . ?
C00G C00P C00K 124.26(13) . . ?
C00E C00Q C00K 118.38(13) . . ?
C010 C00Q C00E 117.75(14) . . ?
C010 C00Q C00K 123.88(13) . . ?
C00C C00R H00R 119.9 . . ?
C013 C00R C00C 120.16(14) . . ?
C013 C00R H00R 119.9 . . ?
C00Y C00S H00S 120.2 . . ?
C015 C00S H00S 120.2 . . ?
C015 C00S C00Y 119.68(14) . . ?
C00I C00T H00T 120.4 . . ?
C00I C00T C017 119.14(14) . . ?
C017 C00T H00T 120.4 . . ?
C00H C00U C019 109.09(12) . . ?
C00O C00U C00H 106.67(12) . . ?
C00O C00U C019 108.67(12) . . ?
C01G C00U C00H 112.02(12) . . ?
C01G C00U C00O 112.32(12) . . ?
C01G C00U C019 108.00(12) . . ?
C00W C00V H00V 119.7 . . ?
C01B C00V H00V 119.7 . . ?
C01B C00V C00W 120.59(14) . . ?
C00V C00W S002 121.63(12) . . ?
C00V C00W C011 119.57(14) . . ?
C011 C00W S002 118.49(12) . . ?
C00B C00X H00X 119.5 . . ?
C011 C00X C00B 121.01(14) . . ?
C011 C00X H00X 119.5 . . ?
C00E C00Y C00S 119.57(14) . . ?
C00E C00Y H00Y 120.2 . . ?
C00S C00Y H00Y 120.2 . . ?
C00K C00Z H00A 109.5 . . ?
C00K C00Z H00B 109.5 . . ?
C00K C00Z H00C 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00C 109.5 . . ?
H00B C00Z H00C 109.5 . . ?
C00Q C010 H010 119.5 . . ?
C015 C010 C00Q 120.97(15) . . ?
C015 C010 H010 119.5 . . ?
C00W C011 H011 120.0 . . ?
C00X C011 C00W 119.93(14) . . ?
C00X C011 H011 120.0 . . ?
C00M C012 H012 120.1 . . ?
C01D C012 C00M 119.72(15) . . ?
C01D C012 H012 120.1 . . ?
C009 C013 H013 119.3 . . ?
C00R C013 C009 121.38(14) . . ?
C00R C013 H013 119.3 . . ?
C00L C014 H01A 109.5 . . ?
C00L C014 H01B 109.5 . . ?
C00L C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00S C015 C010 120.39(14) . . ?
C00S C015 H015 119.8 . . ?
C010 C015 H015 119.8 . . ?
C00K C016 H01D 109.5 . . ?
C00K C016 H01E 109.5 . . ?
C00K C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C00T C017 H017 119.9 . . ?
C018 C017 C00T 120.10(14) . . ?
C018 C017 H017 119.9 . . ?
C017 C018 H018 119.9 . . ?
C017 C018 C01C 120.21(14) . . ?
C01C C018 H018 119.9 . . ?
C00U C019 H01G 109.5 . . ?
C00U C019 H01H 109.5 . . ?
C00U C019 H01I 109.5 . . ?
H01G C019 H01H 109.5 . . ?
H01G C019 H01I 109.5 . . ?
H01H C019 H01I 109.5 . . ?
C01E C01A S002 119.28(13) . . ?
C01F C01A S002 119.29(12) . . ?
C01F C01A C01E 121.42(15) . . ?
C00B C01B H01J 119.8 . . ?
C00V C01B C00B 120.33(14) . . ?
C00V C01B H01J 119.8 . . ?
C00N C01C C018 120.59(14) . . ?
C00N C01C H01K 119.7 . . ?
C018 C01C H01K 119.7 . . ?
C012 C01D H01L 120.2 . . ?
C01I C01D C012 119.53(15) . . ?
C01I C01D H01L 120.2 . . ?
C01A C01E H01M 120.6 . . ?
C01J C01E C01A 118.75(17) . . ?
C01J C01E H01M 120.6 . . ?
C01A C01F H01N 120.6 . . ?
C01L C01F C01A 118.87(15) . . ?
C01L C01F H01N 120.6 . . ?
C00U C01G H01O 109.5 . . ?
C00U C01G H01P 109.5 . . ?
C00U C01G H01Q 109.5 . . ?
H01O C01G H01P 109.5 . . ?
H01O C01G H01Q 109.5 . . ?
H01P C01G H01Q 109.5 . . ?
C00O C01H H01R 119.5 . . ?
C01I C01H C00O 120.96(15) . . ?
C01I C01H H01R 119.5 . . ?
C01D C01I C01H 120.56(15) . . ?
C01D C01I H01S 119.7 . . ?
C01H C01I H01S 119.7 . . ?
C01E C01J H01T 119.8 . . ?
C01K C01J C01E 120.40(16) . . ?
C01K C01J H01T 119.8 . . ?
C01J C01K H01U 119.8 . . ?
C01J C01K C01L 120.31(17) . . ?
C01L C01K H01U 119.8 . . ?
C01F C01L C01K 120.22(18) . . ?
C01F C01L H01V 119.9 . . ?
C01K C01L H01V 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.321
_oxdiff_exptl_absorpt_empirical_full_min 0.661
####################################################################### 
# 
# 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_cdy1
_audit_block_doi                 10.5517/ccdc.csd.cc23tmp8
_database_code_depnum_ccdc_archive 'CCDC 1961050'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C9CC08679J 2019
loop_
_audit_author_name
_audit_author_address
'Yang Zou'
;Shenzhen University
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2019-11-29 downloaded from the CCDC.
;
_audit_creation_date             2019-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H40 N2 O4 S2'
_chemical_formula_sum            'C48 H40 N2 O4 S2'
_chemical_formula_weight         772.94
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   30.621(3)
_cell_length_b                   9.4757(8)
_cell_length_c                   13.0926(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3798.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6133
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.084
_cell_measurement_theta_min      2.528
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1823 before and 0.0939 after correction. The Ratio of minimum to maximum transmission is 0.8023. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25654
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                5739
_reflns_number_total             7581
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 1888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0822
_refine_ls_restrained_S_all      1.044
_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)+(0.1272P)²+3.6200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C24(H24), C9(H9), C41(H41), C42(H42), C12(H12), C27(H27), C39(H39),
 C33(H33), C34(H34), C38(H38), C14(H14), C15(H15), C8(H8), C16(H16), C17(H17),
 C35(H35), C36(H36), C5(H5), C44(H44), C45(H45), C48(H48), C46(H46), C47(H47),
 C1(H1), C2(H2), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C21(H21A,H21B,
 H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S 0.56572(5) 0.0343(2) 0.52490(15) 0.0323(4) Uani 1 1 d . . . . .
S1 S 0.57267(5) 0.4560(2) 0.09397(15) 0.0332(5) Uani 1 1 d . . . . .
N1 N 0.76308(16) 0.3846(5) 0.1682(4) 0.0190(11) Uani 1 1 d . . . . .
N2 N 0.75896(16) 0.1238(5) 0.4946(4) 0.0193(11) Uani 1 1 d . . . . .
O2 O 0.55488(17) 0.3212(6) 0.0682(5) 0.0408(14) Uani 1 1 d . . . . .
O3 O 0.54514(17) 0.0928(7) 0.4340(4) 0.0466(15) Uani 1 1 d . . . . .
O1 O 0.56806(16) 0.5718(6) 0.0234(4) 0.0425(14) Uani 1 1 d . . . . .
O4 O 0.55951(17) -0.1126(6) 0.5466(5) 0.0445(15) Uani 1 1 d . . . . .
C22 C 0.8287(2) 0.3343(6) 0.2628(5) 0.0194(13) Uani 1 1 d . . . . .
C23 C 0.7832(2) 0.3229(6) 0.2545(5) 0.0184(13) Uani 1 1 d . . . . .
C26 C 0.82668(19) 0.1718(6) 0.4083(5) 0.0191(13) Uani 1 1 d . . . . .
C31 C 0.8278(2) 0.0770(6) 0.5806(5) 0.0204(13) Uani 1 1 d . . . . .
C32 C 0.7826(2) 0.0992(6) 0.5859(5) 0.0195(13) Uani 1 1 d . . . . .
C25 C 0.7810(2) 0.1854(6) 0.4111(5) 0.0193(13) Uani 1 1 d . . . . .
C11 C 0.7009(2) 0.5289(7) 0.1268(5) 0.0236(14) Uani 1 1 d . . . . .
H11 H 0.720335 0.606467 0.119527 0.028 Uiso 1 1 calc R . . . .
C24 C 0.7597(2) 0.2552(6) 0.3324(5) 0.0196(13) Uani 1 1 d . . . . .
H24 H 0.728638 0.257209 0.331138 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7886(2) 0.4044(6) 0.0792(5) 0.0198(13) Uani 1 1 d . . . . .
C18 C 0.8337(2) 0.4245(6) 0.0893(5) 0.0214(13) Uani 1 1 d . . . . .
C9 C 0.6888(2) 0.2838(7) 0.1678(5) 0.0223(14) Uani 1 1 d . . . . .
H9 H 0.699765 0.193913 0.187455 0.027 Uiso 1 1 calc R . . . .
C28 C 0.8481(2) 0.0621(6) 0.4755(5) 0.0203(13) Uani 1 1 d . . . . .
C41 C 0.6385(2) 0.1952(7) 0.4882(6) 0.0269(15) Uani 1 1 d . . . . .
H41 H 0.618815 0.269396 0.472348 0.032 Uiso 1 1 calc R . . . .
C42 C 0.6834(2) 0.2180(7) 0.4825(5) 0.0234(14) Uani 1 1 d . . . . .
H42 H 0.694277 0.309383 0.466906 0.028 Uiso 1 1 calc R . . . .
C12 C 0.6566(2) 0.5476(7) 0.1076(6) 0.0267(15) Uani 1 1 d . . . . .
H12 H 0.645629 0.637056 0.087286 0.032 Uiso 1 1 calc R . . . .
C27 C 0.8492(2) 0.2530(6) 0.3369(5) 0.0188(13) Uani 1 1 d . . . . .
H27 H 0.880217 0.252625 0.338966 0.023 Uiso 1 1 calc R . . . .
C19 C 0.85196(19) 0.4415(7) 0.1964(5) 0.0227(14) Uani 1 1 d . . . . .
C39 C 0.6514(2) -0.0457(7) 0.5387(5) 0.0271(15) Uani 1 1 d . . . . .
H39 H 0.640485 -0.134768 0.559908 0.033 Uiso 1 1 calc R . . . .
C37 C 0.7121(2) 0.1075(6) 0.4997(5) 0.0210(14) Uani 1 1 d . . . . .
C10 C 0.7173(2) 0.3982(6) 0.1564(5) 0.0186(13) Uani 1 1 d . . . . .
C33 C 0.7617(2) 0.1063(7) 0.6816(5) 0.0254(15) Uani 1 1 d . . . . .
H33 H 0.731056 0.120329 0.685045 0.030 Uiso 1 1 calc R . . . .
C34 C 0.7853(2) 0.0932(7) 0.7691(5) 0.0291(15) Uani 1 1 d . . . . .
H34 H 0.770818 0.096257 0.833274 0.035 Uiso 1 1 calc R . . . .
C38 C 0.6960(2) -0.0248(7) 0.5292(5) 0.0228(13) Uani 1 1 d . . . . .
H38 H 0.715616 -0.100118 0.542792 0.027 Uiso 1 1 calc R . . . .
C14 C 0.7703(2) 0.3961(7) -0.0182(5) 0.0244(14) Uani 1 1 d . . . . .
H14 H 0.739741 0.382624 -0.024967 0.029 Uiso 1 1 calc R . . . .
C29 C 0.8361(2) -0.0836(6) 0.4309(5) 0.0225(14) Uani 1 1 d . . . . .
H29A H 0.804317 -0.096028 0.433062 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.850110 -0.157949 0.471299 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.846154 -0.089430 0.359962 0.034 Uiso 1 1 calc GR . . . .
C15 C 0.7956(3) 0.4069(7) -0.1042(6) 0.0325(17) Uani 1 1 d . . . . .
H15 H 0.782407 0.403333 -0.169889 0.039 Uiso 1 1 calc R . . . .
C8 C 0.6443(2) 0.3027(7) 0.1502(6) 0.0286(16) Uani 1 1 d . . . . .
H8 H 0.624588 0.226381 0.159714 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8403(3) 0.4230(7) -0.0951(6) 0.0349(18) Uani 1 1 d . . . . .
H16 H 0.858004 0.428346 -0.154553 0.042 Uiso 1 1 calc R . . . .
C17 C 0.8590(2) 0.4312(7) -0.0001(5) 0.0257(15) Uani 1 1 d . . . . .
H17 H 0.889788 0.441588 0.005331 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6288(2) 0.4327(7) 0.1189(5) 0.0250(15) Uani 1 1 d . . . . .
C43 C 0.5489(2) 0.1360(8) 0.6298(6) 0.0291(16) Uani 1 1 d . . . . .
C40 C 0.6227(2) 0.0641(7) 0.5171(5) 0.0264(15) Uani 1 1 d . . . . .
C35 C 0.8304(2) 0.0753(7) 0.7656(6) 0.0305(16) Uani 1 1 d . . . . .
H35 H 0.846825 0.068558 0.827004 0.037 Uiso 1 1 calc R . . . .
C36 C 0.8512(2) 0.0674(7) 0.6722(5) 0.0257(15) Uani 1 1 d . . . . .
H36 H 0.881944 0.055223 0.670029 0.031 Uiso 1 1 calc R . . . .
C20 C 0.9017(2) 0.4257(8) 0.1998(6) 0.0331(17) Uani 1 1 d . . . . .
H20A H 0.912208 0.448083 0.268542 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.914947 0.490591 0.150419 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.909643 0.328502 0.182434 0.050 Uiso 1 1 calc GR . . . .
C30 C 0.8980(2) 0.0751(7) 0.4771(6) 0.0286(15) Uani 1 1 d . . . . .
H30A H 0.909499 0.059857 0.408086 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.910229 0.004154 0.523466 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.906239 0.169583 0.500693 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.8397(2) 0.5894(7) 0.2378(6) 0.0266(15) Uani 1 1 d . . . . .
H21A H 0.807871 0.599372 0.238964 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.852335 0.662093 0.193518 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.851217 0.600316 0.307249 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.5431(2) 0.4066(9) 0.2848(7) 0.0403(19) Uani 1 1 d . . . . .
H5 H 0.545665 0.309196 0.268791 0.048 Uiso 1 1 calc R . . . .
C44 C 0.5103(2) 0.2139(9) 0.6222(6) 0.0373(19) Uani 1 1 d . . . . .
H44 H 0.493919 0.216919 0.560638 0.045 Uiso 1 1 calc R . . . .
C6 C 0.5524(2) 0.5080(9) 0.2145(6) 0.0361(18) Uani 1 1 d . . . . .
C45 C 0.4970(3) 0.2868(10) 0.7091(7) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.470928 0.340901 0.705897 0.053 Uiso 1 1 calc R . . . .
C48 C 0.5716(2) 0.1276(8) 0.7217(6) 0.0346(17) Uani 1 1 d . . . . .
H48 H 0.596835 0.069736 0.726751 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5196(3) 0.2842(9) 0.7979(7) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.509599 0.337408 0.854727 0.050 Uiso 1 1 calc R . . . .
C47 C 0.5573(3) 0.2041(9) 0.8062(6) 0.0378(18) Uani 1 1 d . . . . .
H47 H 0.573167 0.201399 0.868546 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5499(3) 0.6524(9) 0.2352(8) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.557501 0.719914 0.184566 0.057 Uiso 1 1 calc R . . . .
C2 C 0.5360(3) 0.6954(11) 0.3317(8) 0.054(2) Uani 1 1 d . . . . .
H2 H 0.533259 0.792996 0.347184 0.065 Uiso 1 1 calc R . . . .
C3 C 0.5262(3) 0.5951(12) 0.4045(8) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.517183 0.623695 0.470706 0.071 Uiso 1 1 calc R . . . .
C4 C 0.5295(3) 0.4514(13) 0.3813(8) 0.060(3) Uani 1 1 d . . . . .
H4 H 0.522475 0.383367 0.431984 0.072 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O3 1.456(6) . ?
S2 O4 1.433(6) . ?
S2 C43 1.755(8) . ?
S2 C40 1.770(6) . ?
S1 O2 1.428(5) . ?
S1 O1 1.442(5) . ?
S1 C7 1.764(7) . ?
S1 C6 1.766(8) . ?
N1 C23 1.414(8) . ?
N1 C13 1.415(8) . ?
N1 C10 1.417(8) . ?
N2 C32 1.417(8) . ?
N2 C25 1.411(8) . ?
N2 C37 1.444(8) . ?
C22 C23 1.402(9) . ?
C22 C27 1.389(9) . ?
C22 C19 1.514(8) . ?
C23 C24 1.404(9) . ?
C26 C25 1.405(8) . ?
C26 C28 1.512(8) . ?
C26 C27 1.394(8) . ?
C31 C32 1.401(9) . ?
C31 C28 1.517(9) . ?
C31 C36 1.400(9) . ?
C32 C33 1.409(9) . ?
C25 C24 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(9) . ?
C11 C10 1.391(9) . ?
C24 H24 0.9500 . ?
C13 C18 1.402(9) . ?
C13 C14 1.393(9) . ?
C18 C19 1.518(10) . ?
C18 C17 1.405(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(9) . ?
C9 C8 1.396(9) . ?
C28 C29 1.545(8) . ?
C28 C30 1.533(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(9) . ?
C41 C40 1.386(9) . ?
C42 H42 0.9500 . ?
C42 C37 1.387(9) . ?
C12 H12 0.9500 . ?
C12 C7 1.391(9) . ?
C27 H27 0.9500 . ?
C19 C20 1.529(8) . ?
C19 C21 1.549(9) . ?
C39 H39 0.9500 . ?
C39 C38 1.384(9) . ?
C39 C40 1.392(10) . ?
C37 C38 1.402(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(10) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.370(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.383(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(11) . ?
C17 H17 0.9500 . ?
C43 C44 1.397(10) . ?
C43 C48 1.391(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(10) . ?
C36 H36 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.360(12) . ?
C5 C4 1.396(13) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(12) . ?
C6 C1 1.398(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.353(12) . ?
C48 H48 0.9500 . ?
C48 C47 1.394(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(11) . ?
C47 H47 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.394(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(15) . ?
C4 H4 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S2 C43 107.7(4) . . ?
O3 S2 C40 108.6(3) . . ?
O4 S2 O3 118.3(4) . . ?
O4 S2 C43 109.8(4) . . ?
O4 S2 C40 107.3(3) . . ?
C43 S2 C40 104.3(3) . . ?
O2 S1 O1 119.5(4) . . ?
O2 S1 C7 107.7(3) . . ?
O2 S1 C6 109.1(4) . . ?
O1 S1 C7 108.0(3) . . ?
O1 S1 C6 109.0(4) . . ?
C7 S1 C6 102.2(3) . . ?
C23 N1 C13 118.2(5) . . ?
C23 N1 C10 123.8(5) . . ?
C13 N1 C10 116.4(5) . . ?
C32 N2 C37 116.8(5) . . ?
C25 N2 C32 118.5(5) . . ?
C25 N2 C37 123.7(5) . . ?
C23 C22 C19 118.3(5) . . ?
C27 C22 C23 117.4(6) . . ?
C27 C22 C19 124.1(5) . . ?
C22 C23 N1 117.6(6) . . ?
C22 C23 C24 119.3(6) . . ?
C24 C23 N1 123.0(5) . . ?
C25 C26 C28 118.7(5) . . ?
C27 C26 C25 117.3(6) . . ?
C27 C26 C28 123.7(5) . . ?
C32 C31 C28 117.7(6) . . ?
C36 C31 C32 118.2(6) . . ?
C36 C31 C28 124.1(6) . . ?
C31 C32 N2 119.2(6) . . ?
C31 C32 C33 119.9(6) . . ?
C33 C32 N2 120.8(5) . . ?
C26 C25 N2 117.2(6) . . ?
C24 C25 N2 123.2(5) . . ?
C24 C25 C26 119.6(6) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
C18 C13 N1 119.0(6) . . ?
C14 C13 N1 121.6(5) . . ?
C14 C13 C18 119.3(6) . . ?
C13 C18 C19 117.7(6) . . ?
C13 C18 C17 118.1(6) . . ?
C17 C18 C19 124.3(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(6) . . ?
C26 C28 C31 106.6(5) . . ?
C26 C28 C29 106.9(5) . . ?
C26 C28 C30 112.7(5) . . ?
C31 C28 C29 109.1(5) . . ?
C31 C28 C30 113.0(6) . . ?
C30 C28 C29 108.4(5) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(6) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 C41 120.0(6) . . ?
C37 C42 H42 120.0 . . ?
C11 C12 H12 120.7 . . ?
C7 C12 C11 118.5(6) . . ?
C7 C12 H12 120.7 . . ?
C22 C27 C26 123.5(6) . . ?
C22 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C22 C19 C18 106.6(5) . . ?
C22 C19 C20 112.7(5) . . ?
C22 C19 C21 107.0(5) . . ?
C18 C19 C20 112.4(6) . . ?
C18 C19 C21 109.3(5) . . ?
C20 C19 C21 108.6(6) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(6) . . ?
C40 C39 H39 120.1 . . ?
C42 C37 N2 122.8(5) . . ?
C42 C37 C38 119.7(6) . . ?
C38 C37 N2 117.3(5) . . ?
C11 C10 N1 117.9(5) . . ?
C11 C10 C9 119.8(6) . . ?
C9 C10 N1 122.3(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(6) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(7) . . ?
C16 C15 H15 120.2 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 119.9(6) . . ?
C7 C8 H8 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.0 . . ?
C18 C17 H17 119.2 . . ?
C16 C17 C18 121.5(6) . . ?
C16 C17 H17 119.2 . . ?
C12 C7 S1 118.6(5) . . ?
C8 C7 S1 120.0(5) . . ?
C8 C7 C12 121.3(6) . . ?
C44 C43 S2 118.8(6) . . ?
C48 C43 S2 119.9(5) . . ?
C48 C43 C44 120.9(7) . . ?
C41 C40 S2 120.3(5) . . ?
C41 C40 C39 120.3(6) . . ?
C39 C40 S2 119.5(5) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.4(6) . . ?
C35 C36 H36 119.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 H5 121.3 . . ?
C6 C5 C4 117.4(9) . . ?
C4 C5 H5 121.3 . . ?
C43 C44 H44 121.6 . . ?
C45 C44 C43 116.8(8) . . ?
C45 C44 H44 121.6 . . ?
C5 C6 S1 118.8(6) . . ?
C5 C6 C1 123.3(9) . . ?
C1 C6 S1 117.8(7) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 122.9(8) . . ?
C46 C45 H45 118.5 . . ?
C43 C48 H48 120.0 . . ?
C43 C48 C47 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.3(8) . . ?
C47 C46 H46 119.9 . . ?
C48 C47 H47 120.5 . . ?
C46 C47 C48 118.9(8) . . ?
C46 C47 H47 120.5 . . ?
C6 C1 H1 120.7 . . ?
C2 C1 C6 118.6(10) . . ?
C2 C1 H1 120.7 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(9) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(10) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.9(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
