# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zh18122204_sq
_database_code_depnum_ccdc_archive 'CCDC 2023153'
loop_
_audit_author_name
_audit_author_address
tks
;Nanjing University Of Posts And Telecommunications
China
;
_audit_update_record             
;
2020-08-13 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2020-08-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H50 N2 O2'
_chemical_formula_sum            'C68 H50 N2 O2'
_chemical_formula_weight         927.10
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3942(13)
_cell_length_b                   14.3901(16)
_cell_length_c                   18.173(2)
_cell_angle_alpha                97.302(3)
_cell_angle_beta                 98.350(3)
_cell_angle_gamma                100.019(3)
_cell_volume                     2615.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.997
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22362
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8658
_reflns_number_total             12791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.487
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12791
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0794P)²+1.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1798
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C16(H16), C20(H20), C21(H21), C23(H23), C26(H26),
 C28(H28), C29(H29), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
  C40(H40), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59), C60(H60),
  C61(H61), C64(H64), C65(H65), C66(H66), C67(H67)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67487(16) 0.13161(11) 0.20418(9) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.9661(2) 0.33368(14) 0.39750(10) 0.0545(6) Uani 1 1 d . . . . .
N1 N 0.82038(18) 0.20752(13) 0.31463(10) 0.0237(4) Uani 1 1 d . . . . .
N2 N 0.87107(17) 0.40930(11) 0.04924(9) 0.0170(3) Uani 1 1 d . . . . .
C30 C 0.82760(19) 0.49125(14) 0.02943(11) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.7812(2) 0.13687(15) 0.36567(12) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.7786(3) 0.03632(18) 0.32684(15) 0.0434(7) Uani 1 1 d . . . . .
H2A H 0.868421 0.030527 0.317231 0.052 Uiso 1 1 calc R . . . .
H2B H 0.717793 0.023243 0.277844 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7315(4) -0.03673(19) 0.37721(15) 0.0505(8) Uani 1 1 d . . . . .
H3 H 0.727474 -0.102844 0.350919 0.061 Uiso 1 1 calc R . . . .
C4 C 0.8308(3) -0.0179(2) 0.45087(16) 0.0501(8) Uani 1 1 d . . . . .
H4A H 0.803393 -0.065014 0.483662 0.060 Uiso 1 1 calc R . . . .
H4B H 0.919832 -0.024529 0.440228 0.060 Uiso 1 1 calc R . . . .
C5 C 0.8356(3) 0.08273(19) 0.49032(14) 0.0342(6) Uani 1 1 d . . . . .
H5 H 0.900051 0.095153 0.538669 0.041 Uiso 1 1 calc R . . . .
C6 C 0.8799(2) 0.1569(2) 0.44060(14) 0.0340(6) Uani 1 1 d . . . . .
H6A H 0.970101 0.152884 0.430603 0.041 Uiso 1 1 calc R . . . .
H6B H 0.882447 0.222057 0.466755 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6450(2) 0.14732(15) 0.38427(12) 0.0231(4) Uani 1 1 d . . . . .
H7A H 0.579578 0.137055 0.337185 0.028 Uiso 1 1 calc R . . . .
H7B H 0.649655 0.212638 0.410769 0.028 Uiso 1 1 calc R . . . .
C8 C 0.5938(3) -0.02654(18) 0.39333(15) 0.0445(7) Uani 1 1 d . . . . .
H8A H 0.530132 -0.037913 0.345470 0.053 Uiso 1 1 calc R . . . .
H8B H 0.562600 -0.074408 0.424684 0.053 Uiso 1 1 calc R . . . .
C9 C 0.7002(2) 0.09099(17) 0.50724(12) 0.0288(5) Uani 1 1 d . . . . .
H9A H 0.703358 0.155537 0.534734 0.035 Uiso 1 1 calc R . . . .
H9B H 0.672084 0.043588 0.539638 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6010(2) 0.07360(17) 0.43443(14) 0.0300(5) Uani 1 1 d . . . . .
H10 H 0.511602 0.080063 0.446151 0.036 Uiso 1 1 calc R . . . .
C11 C 0.7624(2) 0.19591(15) 0.23773(12) 0.0216(4) Uani 1 1 d . . . . .
C12 C 0.8277(2) 0.27851(14) 0.20666(11) 0.0186(4) Uani 1 1 d . . . . .
C13 C 0.8107(2) 0.29864(14) 0.13434(11) 0.0174(4) Uani 1 1 d . . . . .
H13 H 0.751642 0.256294 0.094442 0.021 Uiso 1 1 calc R . . . .
C14 C 0.8846(2) 0.38430(14) 0.12253(11) 0.0164(4) Uani 1 1 d . . . . .
C15 C 0.9697(2) 0.44644(15) 0.18155(11) 0.0211(4) Uani 1 1 d . . . . .
H15 H 1.018104 0.504662 0.171849 0.025 Uiso 1 1 calc R . . . .
C16 C 0.9853(2) 0.42501(16) 0.25440(12) 0.0255(5) Uani 1 1 d . . . . .
H16 H 1.042505 0.467680 0.294875 0.031 Uiso 1 1 calc R . . . .
C17 C 0.9141(2) 0.33902(15) 0.26533(11) 0.0218(4) Uani 1 1 d . . . . .
C18 C 0.9074(3) 0.29638(17) 0.33537(12) 0.0293(5) Uani 1 1 d . . . . .
C19 C 0.87061(19) 0.34784(14) -0.01701(11) 0.0165(4) Uani 1 1 d . . . . .
C20 C 0.9114(2) 0.26091(14) -0.02670(11) 0.0179(4) Uani 1 1 d . . . . .
H20 H 0.941512 0.232350 0.015221 0.022 Uiso 1 1 calc R . . . .
C21 C 0.9064(2) 0.21728(14) -0.09995(11) 0.0186(4) Uani 1 1 d . . . . .
H21 H 0.934542 0.157954 -0.107668 0.022 Uiso 1 1 calc R . . . .
C22 C 0.8613(2) 0.25726(14) -0.16329(11) 0.0176(4) Uani 1 1 d . . . . .
C23 C 0.8198(2) 0.34400(14) -0.15217(11) 0.0171(4) Uani 1 1 d . . . . .
H23 H 0.787528 0.371700 -0.194134 0.021 Uiso 1 1 calc R . . . .
C24 C 0.82581(19) 0.39005(13) -0.07922(11) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.79726(19) 0.48112(13) -0.04982(11) 0.0164(4) Uani 1 1 d . . . . .
C26 C 0.7442(2) 0.55074(13) -0.08382(11) 0.0176(4) Uani 1 1 d . . . . .
H26 H 0.724392 0.544168 -0.137144 0.021 Uiso 1 1 calc R . . . .
C27 C 0.72029(19) 0.63002(13) -0.03933(11) 0.0172(4) Uani 1 1 d . . . . .
C28 C 0.7559(2) 0.63952(14) 0.03939(11) 0.0182(4) Uani 1 1 d . . . . .
H28 H 0.742162 0.694634 0.069627 0.022 Uiso 1 1 calc R . . . .
C29 C 0.8101(2) 0.57176(14) 0.07466(11) 0.0189(4) Uani 1 1 d . . . . .
H29 H 0.834376 0.580173 0.127882 0.023 Uiso 1 1 calc R . . . .
C31 C 0.8688(2) 0.20984(14) -0.24286(11) 0.0195(4) Uani 1 1 d . . . . .
C32 C 0.8171(2) 0.10161(14) -0.25717(11) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.7114(2) 0.06141(15) -0.22508(12) 0.0221(4) Uani 1 1 d . . . . .
H33 H 0.675506 0.100845 -0.190735 0.027 Uiso 1 1 calc R . . . .
C34 C 0.6578(2) -0.03560(15) -0.24259(12) 0.0247(5) Uani 1 1 d . . . . .
H34 H 0.586217 -0.062380 -0.219845 0.030 Uiso 1 1 calc R . . . .
C35 C 0.7085(2) -0.09304(15) -0.29304(12) 0.0246(5) Uani 1 1 d . . . . .
H35 H 0.670795 -0.159240 -0.305872 0.030 Uiso 1 1 calc R . . . .
C36 C 0.8141(2) -0.05411(15) -0.32488(12) 0.0239(4) Uani 1 1 d . . . . .
H36 H 0.849679 -0.093778 -0.359268 0.029 Uiso 1 1 calc R . . . .
C37 C 0.8683(2) 0.04224(14) -0.30692(11) 0.0210(4) Uani 1 1 d . . . . .
H37 H 0.941409 0.068262 -0.328805 0.025 Uiso 1 1 calc R . . . .
C38 C 1.0116(2) 0.23657(15) -0.25647(13) 0.0270(5) Uani 1 1 d . . . . .
C39 C 1.1251(2) 0.21429(18) -0.21993(15) 0.0355(6) Uani 1 1 d . . . . .
H39 H 1.121583 0.177108 -0.180389 0.043 Uiso 1 1 calc R . . . .
C40 C 1.2460(3) 0.2476(2) -0.24228(17) 0.0479(8) Uani 1 1 d . . . . .
H40 H 1.325917 0.233613 -0.217719 0.057 Uiso 1 1 calc R . . . .
C41 C 1.2483(3) 0.3016(2) -0.30099(19) 0.0584(8) Uani 1 1 d . U . . .
H41 H 1.330703 0.323827 -0.315823 0.070 Uiso 1 1 calc R . . . .
C42 C 1.1359(3) 0.3233(2) -0.33765(18) 0.0543(7) Uani 1 1 d . U . . .
H42 H 1.139773 0.359814 -0.377615 0.065 Uiso 1 1 calc R . . . .
C43 C 1.0155(3) 0.29117(16) -0.31547(14) 0.0358(5) Uani 1 1 d . U . . .
C44 C 0.8820(3) 0.30285(16) -0.34426(13) 0.0358(5) Uani 1 1 d . U . . .
C45 C 0.8321(4) 0.35076(18) -0.40191(15) 0.0504(6) Uani 1 1 d . U . . .
H45 H 0.890324 0.383815 -0.429940 0.060 Uiso 1 1 calc R . . . .
C46 C 0.6979(4) 0.3489(2) -0.41695(16) 0.0565(7) Uani 1 1 d . U . . .
H46 H 0.664014 0.381226 -0.455611 0.068 Uiso 1 1 calc R . . . .
C47 C 0.6115(4) 0.3010(2) -0.37709(15) 0.0477(7) Uani 1 1 d . . . . .
H47 H 0.519303 0.301066 -0.388330 0.057 Uiso 1 1 calc R . . . .
C48 C 0.6590(3) 0.25269(17) -0.32037(13) 0.0329(5) Uani 1 1 d . . . . .
H48 H 0.599599 0.218657 -0.293510 0.040 Uiso 1 1 calc R . . . .
C49 C 0.7944(3) 0.25492(15) -0.30364(11) 0.0268(5) Uani 1 1 d . . . . .
C50 C 0.6574(2) 0.70625(14) -0.07577(11) 0.0180(4) Uani 1 1 d . . . . .
C51 C 0.5532(2) 0.66025(14) -0.14560(11) 0.0187(4) Uani 1 1 d . . . . .
C52 C 0.4633(2) 0.57588(15) -0.14447(12) 0.0231(4) Uani 1 1 d . . . . .
H52 H 0.465823 0.547894 -0.099799 0.028 Uiso 1 1 calc R . . . .
C53 C 0.3714(2) 0.53304(16) -0.20741(13) 0.0266(5) Uani 1 1 d . . . . .
H53 H 0.311471 0.475736 -0.205660 0.032 Uiso 1 1 calc R . . . .
C54 C 0.3653(2) 0.57260(17) -0.27334(13) 0.0297(5) Uani 1 1 d . . . . .
H54 H 0.302965 0.542064 -0.316894 0.036 Uiso 1 1 calc R . . . .
C55 C 0.4506(2) 0.65663(17) -0.27470(13) 0.0307(5) Uani 1 1 d . . . . .
H55 H 0.446070 0.685030 -0.319189 0.037 Uiso 1 1 calc R . . . .
C56 C 0.5437(2) 0.70035(16) -0.21141(12) 0.0259(5) Uani 1 1 d . . . . .
H56 H 0.601646 0.758560 -0.213177 0.031 Uiso 1 1 calc R . . . .
C57 C 0.7656(2) 0.78274(14) -0.09331(11) 0.0186(4) Uani 1 1 d . . . . .
C58 C 0.8557(2) 0.77306(15) -0.14184(12) 0.0231(4) Uani 1 1 d . . . . .
H58 H 0.857414 0.712211 -0.168541 0.028 Uiso 1 1 calc R . . . .
C59 C 0.9428(2) 0.85365(16) -0.15061(13) 0.0256(5) Uani 1 1 d . . . . .
H59 H 1.004015 0.847963 -0.184224 0.031 Uiso 1 1 calc R . . . .
C60 C 0.9423(2) 0.94240(16) -0.11121(14) 0.0279(5) Uani 1 1 d . . . . .
H60 H 1.003190 0.996808 -0.117938 0.033 Uiso 1 1 calc R . . . .
C61 C 0.8541(2) 0.95251(15) -0.06215(13) 0.0262(5) Uani 1 1 d . . . . .
H61 H 0.854223 1.013330 -0.034747 0.031 Uiso 1 1 calc R . . . .
C62 C 0.7651(2) 0.87223(15) -0.05356(12) 0.0207(4) Uani 1 1 d . . . . .
C63 C 0.6606(2) 0.86270(14) -0.00740(12) 0.0221(4) Uani 1 1 d . . . . .
C64 C 0.6230(3) 0.93017(16) 0.04240(14) 0.0320(5) Uani 1 1 d . . . . .
H64 H 0.667172 0.995153 0.050670 0.038 Uiso 1 1 calc R . . . .
C65 C 0.5200(3) 0.90080(17) 0.07973(14) 0.0344(6) Uani 1 1 d . . . . .
H65 H 0.493347 0.946054 0.114201 0.041 Uiso 1 1 calc R . . . .
C66 C 0.4550(2) 0.80596(16) 0.06740(13) 0.0284(5) Uani 1 1 d . . . . .
H66 H 0.384328 0.787114 0.093472 0.034 Uiso 1 1 calc R . . . .
C67 C 0.4922(2) 0.73802(15) 0.01729(12) 0.0237(4) Uani 1 1 d . . . . .
H67 H 0.447417 0.673182 0.008904 0.028 Uiso 1 1 calc R . . . .
C68 C 0.5956(2) 0.76690(14) -0.02003(11) 0.0190(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.207(3) . ?
O2 C18 1.211(3) . ?
N1 C1 1.505(2) . ?
N1 C11 1.416(3) . ?
N1 C18 1.404(3) . ?
N2 C30 1.404(3) . ?
N2 C14 1.417(2) . ?
N2 C19 1.399(2) . ?
C30 C25 1.412(3) . ?
C30 C29 1.388(3) . ?
C1 C2 1.521(3) . ?
C1 C6 1.544(3) . ?
C1 C7 1.530(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.542(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.530(4) . ?
C3 C8 1.530(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.537(3) . ?
C5 C9 1.505(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C10 1.537(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.521(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(3) . ?
C10 H10 1.0000 . ?
C11 C12 1.481(3) . ?
C12 C13 1.375(3) . ?
C12 C17 1.384(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 C18 1.487(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.409(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(3) . ?
C22 C23 1.391(3) . ?
C22 C31 1.537(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 C25 1.447(3) . ?
C25 C26 1.393(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 C28 1.407(3) . ?
C27 C50 1.542(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C31 C32 1.532(3) . ?
C31 C38 1.530(3) . ?
C31 C49 1.532(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.390(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(4) . ?
C38 C43 1.409(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.391(4) . ?
C43 C44 1.456(4) . ?
C44 C45 1.411(4) . ?
C44 C49 1.399(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(4) . ?
C50 C51 1.536(3) . ?
C50 C57 1.530(3) . ?
C50 C68 1.537(3) . ?
C51 C52 1.401(3) . ?
C51 C56 1.391(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(3) . ?
C57 C62 1.395(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(3) . ?
C62 C63 1.464(3) . ?
C63 C64 1.388(3) . ?
C63 C68 1.400(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.384(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C1 123.03(18) . . ?
C18 N1 C1 126.94(18) . . ?
C18 N1 C11 109.80(17) . . ?
C30 N2 C14 125.17(16) . . ?
C19 N2 C30 108.25(15) . . ?
C19 N2 C14 125.25(16) . . ?
N2 C30 C25 108.86(16) . . ?
C29 C30 N2 130.12(18) . . ?
C29 C30 C25 121.01(18) . . ?
N1 C1 C2 109.42(17) . . ?
N1 C1 C6 111.14(18) . . ?
N1 C1 C7 108.60(17) . . ?
C2 C1 C6 108.9(2) . . ?
C2 C1 C7 111.2(2) . . ?
C7 C1 C6 107.61(17) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C1 C2 C3 109.62(19) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C2 C3 H3 109.4 . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 H3 109.4 . . ?
C8 C3 C2 109.8(2) . . ?
C8 C3 H3 109.4 . . ?
C8 C3 C4 110.1(2) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C4 C5 H5 109.1 . . ?
C4 C5 C6 110.6(2) . . ?
C6 C5 H5 109.1 . . ?
C9 C5 C4 109.2(2) . . ?
C9 C5 H5 109.1 . . ?
C9 C5 C6 109.7(2) . . ?
C1 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 C1 109.0(2) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C1 C7 H7A 109.8 . . ?
C1 C7 H7B 109.8 . . ?
C1 C7 C10 109.48(18) . . ?
H7A C7 H7B 108.2 . . ?
C10 C7 H7A 109.8 . . ?
C10 C7 H7B 109.8 . . ?
C3 C8 H8A 109.8 . . ?
C3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C8 C3 109.2(2) . . ?
C10 C8 H8A 109.8 . . ?
C10 C8 H8B 109.8 . . ?
C5 C9 H9A 109.7 . . ?
C5 C9 H9B 109.7 . . ?
C5 C9 C10 109.96(19) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C7 C10 H10 109.4 . . ?
C8 C10 C7 109.49(19) . . ?
C8 C10 H10 109.4 . . ?
C9 C10 C7 109.53(18) . . ?
C9 C10 C8 109.5(2) . . ?
C9 C10 H10 109.4 . . ?
O1 C11 N1 126.47(19) . . ?
O1 C11 C12 126.53(19) . . ?
N1 C11 C12 106.99(18) . . ?
C13 C12 C11 129.80(19) . . ?
C13 C12 C17 122.46(18) . . ?
C17 C12 C11 107.72(17) . . ?
C12 C13 H13 121.7 . . ?
C12 C13 C14 116.61(18) . . ?
C14 C13 H13 121.7 . . ?
C13 C14 N2 119.30(18) . . ?
C15 C14 N2 119.43(17) . . ?
C15 C14 C13 121.26(18) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.32(19) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 121.5 . . ?
C17 C16 C15 117.1(2) . . ?
C17 C16 H16 121.5 . . ?
C12 C17 C18 108.52(18) . . ?
C16 C17 C12 121.23(19) . . ?
C16 C17 C18 130.2(2) . . ?
O2 C18 N1 128.2(2) . . ?
O2 C18 C17 125.1(2) . . ?
N1 C18 C17 106.62(18) . . ?
N2 C19 C24 108.90(16) . . ?
C20 C19 N2 129.81(18) . . ?
C20 C19 C24 121.21(18) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.46(18) . . ?
C21 C20 H20 121.3 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.73(18) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C31 120.34(17) . . ?
C23 C22 C21 118.77(18) . . ?
C23 C22 C31 120.71(18) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.66(18) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C25 107.19(16) . . ?
C23 C24 C19 120.16(18) . . ?
C23 C24 C25 132.62(18) . . ?
C30 C25 C24 106.79(17) . . ?
C26 C25 C30 120.12(18) . . ?
C26 C25 C24 133.01(18) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.74(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 118.66(18) . . ?
C26 C27 C50 120.56(17) . . ?
C28 C27 C50 120.78(17) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.74(18) . . ?
C29 C28 H28 118.6 . . ?
C30 C29 H29 121.2 . . ?
C28 C29 C30 117.62(18) . . ?
C28 C29 H29 121.2 . . ?
C32 C31 C22 113.41(16) . . ?
C32 C31 C49 109.11(17) . . ?
C38 C31 C22 108.47(17) . . ?
C38 C31 C32 112.41(17) . . ?
C38 C31 C49 101.22(17) . . ?
C49 C31 C22 111.59(17) . . ?
C33 C32 C31 120.73(17) . . ?
C37 C32 C31 120.67(17) . . ?
C37 C32 C33 118.43(18) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.82(19) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.89(19) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.85(19) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.23(19) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.76(19) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C31 128.9(2) . . ?
C39 C38 C43 121.2(2) . . ?
C43 C38 C31 109.9(2) . . ?
C38 C39 H39 120.7 . . ?
C38 C39 C40 118.6(3) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(3) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(3) . . ?
C43 C42 H42 120.6 . . ?
C38 C43 C44 109.5(2) . . ?
C42 C43 C38 119.8(3) . . ?
C42 C43 C44 130.6(3) . . ?
C45 C44 C43 132.3(2) . . ?
C49 C44 C43 108.3(2) . . ?
C49 C44 C45 119.4(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.0(3) . . ?
C46 C45 H45 120.5 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(3) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.2(3) . . ?
C49 C48 H48 120.4 . . ?
C44 C49 C31 111.0(2) . . ?
C48 C49 C31 128.3(2) . . ?
C48 C49 C44 120.7(2) . . ?
C51 C50 C27 111.03(16) . . ?
C51 C50 C68 110.05(16) . . ?
C57 C50 C27 110.08(16) . . ?
C57 C50 C51 112.45(16) . . ?
C57 C50 C68 100.65(15) . . ?
C68 C50 C27 112.20(16) . . ?
C52 C51 C50 120.42(18) . . ?
C56 C51 C50 121.82(18) . . ?
C56 C51 C52 117.8(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(2) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.1(2) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 121.1(2) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C50 128.89(18) . . ?
C58 C57 C62 120.16(19) . . ?
C62 C57 C50 110.95(17) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.8(2) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 119.5 . . ?
C58 C59 C60 121.1(2) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(2) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 120.6 . . ?
C60 C61 C62 118.9(2) . . ?
C62 C61 H61 120.6 . . ?
C57 C62 C63 109.10(17) . . ?
C61 C62 C57 120.56(19) . . ?
C61 C62 C63 130.3(2) . . ?
C64 C63 C62 130.8(2) . . ?
C64 C63 C68 120.91(19) . . ?
C68 C63 C62 108.30(18) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 C63 118.6(2) . . ?
C65 C64 H64 120.7 . . ?
C64 C65 H65 119.6 . . ?
C64 C65 C66 120.7(2) . . ?
C66 C65 H65 119.6 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.9(2) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 H67 120.7 . . ?
C68 C67 C66 118.7(2) . . ?
C68 C67 H67 120.7 . . ?
C63 C68 C50 111.00(17) . . ?
C67 C68 C50 128.77(18) . . ?
C67 C68 C63 120.21(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C11 C12 C13 -3.8(4) . . . . ?
O1 C11 C12 C17 175.0(2) . . . . ?
N1 C1 C2 C3 -177.1(2) . . . . ?
N1 C1 C6 C5 -179.81(18) . . . . ?
N1 C1 C7 C10 178.26(18) . . . . ?
N1 C11 C12 C13 177.1(2) . . . . ?
N1 C11 C12 C17 -4.0(2) . . . . ?
N2 C30 C25 C24 -1.0(2) . . . . ?
N2 C30 C25 C26 176.17(17) . . . . ?
N2 C30 C29 C28 -175.26(19) . . . . ?
N2 C14 C15 C16 179.59(19) . . . . ?
N2 C19 C20 C21 -176.51(19) . . . . ?
N2 C19 C24 C23 178.18(17) . . . . ?
N2 C19 C24 C25 -0.2(2) . . . . ?
C30 N2 C14 C13 119.5(2) . . . . ?
C30 N2 C14 C15 -59.4(3) . . . . ?
C30 N2 C19 C20 176.42(19) . . . . ?
C30 N2 C19 C24 -0.5(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C1 N1 C11 O1 1.8(3) . . . . ?
C1 N1 C11 C12 -179.21(18) . . . . ?
C1 N1 C18 O2 -0.8(4) . . . . ?
C1 N1 C18 C17 179.83(19) . . . . ?
C1 C2 C3 C4 -62.2(3) . . . . ?
C1 C2 C3 C8 58.3(3) . . . . ?
C1 C7 C10 C8 -59.5(3) . . . . ?
C1 C7 C10 C9 60.6(2) . . . . ?
C2 C1 C6 C5 -59.2(3) . . . . ?
C2 C1 C7 C10 57.8(2) . . . . ?
C2 C3 C4 C5 60.7(3) . . . . ?
C2 C3 C8 C10 -60.8(3) . . . . ?
C3 C4 C5 C6 -60.3(3) . . . . ?
C3 C4 C5 C9 60.5(3) . . . . ?
C3 C8 C10 C7 61.4(3) . . . . ?
C3 C8 C10 C9 -58.7(2) . . . . ?
C4 C3 C8 C10 58.7(3) . . . . ?
C4 C5 C6 C1 59.4(3) . . . . ?
C4 C5 C9 C10 -61.6(2) . . . . ?
C5 C9 C10 C7 -59.3(3) . . . . ?
C5 C9 C10 C8 60.8(2) . . . . ?
C6 C1 C2 C3 61.3(3) . . . . ?
C6 C1 C7 C10 -61.3(2) . . . . ?
C6 C5 C9 C10 59.8(3) . . . . ?
C7 C1 C2 C3 -57.1(3) . . . . ?
C7 C1 C6 C5 61.4(2) . . . . ?
C8 C3 C4 C5 -59.5(3) . . . . ?
C9 C5 C6 C1 -61.2(3) . . . . ?
C11 N1 C1 C2 47.9(3) . . . . ?
C11 N1 C1 C6 168.1(2) . . . . ?
C11 N1 C1 C7 -73.7(2) . . . . ?
C11 N1 C18 O2 173.7(3) . . . . ?
C11 N1 C18 C17 -5.7(2) . . . . ?
C11 C12 C13 C14 178.24(19) . . . . ?
C11 C12 C17 C16 -177.0(2) . . . . ?
C11 C12 C17 C18 0.5(2) . . . . ?
C12 C13 C14 N2 -179.74(17) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C12 C17 C18 O2 -176.3(3) . . . . ?
C12 C17 C18 N1 3.1(3) . . . . ?
C13 C12 C17 C16 2.0(3) . . . . ?
C13 C12 C17 C18 179.52(19) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 N2 C30 C25 -166.43(17) . . . . ?
C14 N2 C30 C29 12.0(3) . . . . ?
C14 N2 C19 C20 -16.2(3) . . . . ?
C14 N2 C19 C24 166.89(17) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C12 -2.1(3) . . . . ?
C15 C16 C17 C18 -179.0(2) . . . . ?
C16 C17 C18 O2 0.9(4) . . . . ?
C16 C17 C18 N1 -179.7(2) . . . . ?
C17 C12 C13 C14 -0.5(3) . . . . ?
C18 N1 C1 C2 -138.3(2) . . . . ?
C18 N1 C1 C6 -18.1(3) . . . . ?
C18 N1 C1 C7 100.1(2) . . . . ?
C18 N1 C11 O1 -173.0(2) . . . . ?
C18 N1 C11 C12 6.0(2) . . . . ?
C19 N2 C30 C25 1.0(2) . . . . ?
C19 N2 C30 C29 179.4(2) . . . . ?
C19 N2 C14 C13 -45.8(3) . . . . ?
C19 N2 C14 C15 135.3(2) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C19 C24 C25 C30 0.7(2) . . . . ?
C19 C24 C25 C26 -176.0(2) . . . . ?
C20 C19 C24 C23 1.0(3) . . . . ?
C20 C19 C24 C25 -177.38(18) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C20 C21 C22 C31 174.95(18) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C21 C22 C31 C32 46.9(3) . . . . ?
C21 C22 C31 C38 -78.7(2) . . . . ?
C21 C22 C31 C49 170.61(18) . . . . ?
C22 C23 C24 C19 -1.6(3) . . . . ?
C22 C23 C24 C25 176.3(2) . . . . ?
C22 C31 C32 C33 34.8(3) . . . . ?
C22 C31 C32 C37 -149.97(19) . . . . ?
C22 C31 C38 C39 63.9(3) . . . . ?
C22 C31 C38 C43 -116.14(19) . . . . ?
C22 C31 C49 C44 113.5(2) . . . . ?
C22 C31 C49 C48 -66.3(3) . . . . ?
C23 C22 C31 C32 -138.13(19) . . . . ?
C23 C22 C31 C38 96.2(2) . . . . ?
C23 C22 C31 C49 -14.4(3) . . . . ?
C23 C24 C25 C30 -177.3(2) . . . . ?
C23 C24 C25 C26 6.0(4) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C24 C25 C26 C27 175.88(19) . . . . ?
C25 C30 C29 C28 3.0(3) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C25 C26 C27 C50 -178.02(17) . . . . ?
C26 C27 C28 C29 -2.0(3) . . . . ?
C26 C27 C50 C51 36.5(2) . . . . ?
C26 C27 C50 C57 -88.7(2) . . . . ?
C26 C27 C50 C68 160.10(18) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C27 C50 C51 C52 42.6(2) . . . . ?
C27 C50 C51 C56 -137.85(19) . . . . ?
C27 C50 C57 C58 62.7(3) . . . . ?
C27 C50 C57 C62 -118.38(19) . . . . ?
C27 C50 C68 C63 116.22(19) . . . . ?
C27 C50 C68 C67 -62.2(3) . . . . ?
C28 C27 C50 C51 -144.15(18) . . . . ?
C28 C27 C50 C57 90.7(2) . . . . ?
C28 C27 C50 C68 -20.5(3) . . . . ?
C29 C30 C25 C24 -179.66(18) . . . . ?
C29 C30 C25 C26 -2.5(3) . . . . ?
C31 C22 C23 C24 -173.91(18) . . . . ?
C31 C32 C33 C34 174.9(2) . . . . ?
C31 C32 C37 C36 -174.35(19) . . . . ?
C31 C38 C39 C40 -179.6(2) . . . . ?
C31 C38 C43 C42 -179.9(2) . . . . ?
C31 C38 C43 C44 -0.6(2) . . . . ?
C32 C31 C38 C39 -62.3(3) . . . . ?
C32 C31 C38 C43 117.66(19) . . . . ?
C32 C31 C49 C44 -120.36(19) . . . . ?
C32 C31 C49 C48 59.8(3) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C32 C37 C36 1.0(3) . . . . ?
C33 C34 C35 C36 1.2(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C32 -0.5(3) . . . . ?
C37 C32 C33 C34 -0.4(3) . . . . ?
C38 C31 C32 C33 158.3(2) . . . . ?
C38 C31 C32 C37 -26.5(3) . . . . ?
C38 C31 C49 C44 -1.7(2) . . . . ?
C38 C31 C49 C48 178.5(2) . . . . ?
C38 C39 C40 C41 -0.5(3) . . . . ?
C38 C43 C44 C45 179.7(2) . . . . ?
C38 C43 C44 C49 -0.5(2) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C39 C38 C43 C44 179.33(19) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C38 -0.5(4) . . . . ?
C41 C42 C43 C44 -179.5(2) . . . . ?
C42 C43 C44 C45 -1.2(4) . . . . ?
C42 C43 C44 C49 178.7(2) . . . . ?
C43 C38 C39 C40 0.4(3) . . . . ?
C43 C44 C45 C46 179.6(2) . . . . ?
C43 C44 C49 C31 1.4(2) . . . . ?
C43 C44 C49 C48 -178.7(2) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C44 C49 C31 -178.8(2) . . . . ?
C45 C44 C49 C48 1.1(3) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C47 C48 C49 C31 178.2(2) . . . . ?
C47 C48 C49 C44 -1.6(3) . . . . ?
C49 C31 C32 C33 -90.2(2) . . . . ?
C49 C31 C32 C37 85.0(2) . . . . ?
C49 C31 C38 C39 -178.6(2) . . . . ?
C49 C31 C38 C43 1.4(2) . . . . ?
C49 C44 C45 C46 -0.2(4) . . . . ?
C50 C27 C28 C29 178.63(18) . . . . ?
C50 C51 C52 C53 -178.59(19) . . . . ?
C50 C51 C56 C55 178.5(2) . . . . ?
C50 C57 C58 C59 178.0(2) . . . . ?
C50 C57 C62 C61 -178.89(19) . . . . ?
C50 C57 C62 C63 0.4(2) . . . . ?
C51 C50 C57 C58 -61.7(3) . . . . ?
C51 C50 C57 C62 117.25(19) . . . . ?
C51 C50 C68 C63 -119.61(19) . . . . ?
C51 C50 C68 C67 62.0(3) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C51 C56 C55 -1.9(3) . . . . ?
C52 C53 C54 C55 -1.4(3) . . . . ?
C53 C54 C55 C56 1.3(4) . . . . ?
C54 C55 C56 C51 0.3(4) . . . . ?
C56 C51 C52 C53 1.8(3) . . . . ?
C57 C50 C51 C52 166.42(18) . . . . ?
C57 C50 C51 C56 -14.0(3) . . . . ?
C57 C50 C68 C63 -0.8(2) . . . . ?
C57 C50 C68 C67 -179.2(2) . . . . ?
C57 C58 C59 C60 0.9(3) . . . . ?
C57 C62 C63 C64 178.7(2) . . . . ?
C57 C62 C63 C68 -0.9(2) . . . . ?
C58 C57 C62 C61 0.2(3) . . . . ?
C58 C57 C62 C63 179.50(19) . . . . ?
C58 C59 C60 C61 -0.2(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C60 C61 C62 C57 0.6(3) . . . . ?
C60 C61 C62 C63 -178.6(2) . . . . ?
C61 C62 C63 C64 -2.1(4) . . . . ?
C61 C62 C63 C68 178.3(2) . . . . ?
C62 C57 C58 C59 -0.9(3) . . . . ?
C62 C63 C64 C65 -179.3(2) . . . . ?
C62 C63 C68 C50 1.1(2) . . . . ?
C62 C63 C68 C67 179.65(19) . . . . ?
C63 C64 C65 C66 -0.3(4) . . . . ?
C64 C63 C68 C50 -178.6(2) . . . . ?
C64 C63 C68 C67 0.0(3) . . . . ?
C64 C65 C66 C67 0.1(4) . . . . ?
C65 C66 C67 C68 0.1(4) . . . . ?
C66 C67 C68 C50 178.1(2) . . . . ?
C66 C67 C68 C63 -0.2(3) . . . . ?
C68 C50 C51 C52 -82.3(2) . . . . ?
C68 C50 C51 C56 97.3(2) . . . . ?
C68 C50 C57 C58 -178.8(2) . . . . ?
C68 C50 C57 C62 0.2(2) . . . . ?
C68 C63 C64 C65 0.3(4) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.065 0.500 0.500 364 100 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
