# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_tm_0624_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 2114992'
loop_
_audit_author_name
_audit_author_address
'lifang bian'
;westlake university
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-09-22 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         ?
_chemical_formula_sum            'C126 H120.12 I0.37 N12'
_chemical_formula_weight         1849.96

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 2 3'

_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, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'-z, -x, y'
'z, -x, -y'
'-z, x, -y'
'y, z, x'
'y, -z, -x'
'-y, z, -x'
'-y, -z, x'

_cell_length_a                   25.094(2)
_cell_length_b                   25.094(2)
_cell_length_c                   25.094(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15802(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      22.67

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.778
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6545
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON III'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59252
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.988
_diffrn_reflns_theta_max         27.735
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             12252
_reflns_number_gt                8432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.993

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.

The squeeze procedure in platon was used to remove electronic
contributions from disordered solvent molecules. Total solvent accessible 
volume / cell = 6413 Ang**3  Total electron count / cell =1213
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1510P)²+1.2555P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.19(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12252
_refine_ls_number_parameters     438
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0740
_refine_ls_wR_factor_ref         0.2323
_refine_ls_wR_factor_gt          0.2134
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_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
C1 C 0.62719(15) 1.36393(16) 1.85145(17) 0.0706(9) Uani 1 1 d . . . . .
C2 C 0.67859(16) 1.37817(15) 1.83672(18) 0.0728(10) Uani 1 1 d . . . . .
H2 H 0.702452 1.351521 1.824317 0.087 Uiso 1 1 calc R U . . .
C3 C 0.69562(16) 1.43047(16) 1.83980(19) 0.0758(10) Uani 1 1 d . . . . .
H3 H 0.730894 1.439527 1.829476 0.091 Uiso 1 1 calc R U . . .
C4 C 0.66083(17) 1.47013(16) 1.8581(2) 0.0783(11) Uani 1 1 d . . . . .
C5 C 0.60882(18) 1.45651(18) 1.8704(2) 0.0896(14) Uani 1 1 d . . . . .
H5 H 0.584565 1.483391 1.881456 0.107 Uiso 1 1 calc R U . . .
C6 C 0.59137(17) 1.40326(19) 1.8667(2) 0.0817(11) Uani 1 1 d . . . . .
H6 H 0.555429 1.394349 1.874548 0.098 Uiso 1 1 calc R U . . .
C7 C 0.61094(14) 1.30674(16) 1.85287(16) 0.0688(9) Uani 1 1 d . . . . .
C8 C 0.63698(14) 1.26950(15) 1.88105(16) 0.0659(9) Uani 1 1 d . . . . .
C9 C 0.62450(14) 1.21163(15) 1.87796(16) 0.0643(8) Uani 1 1 d . . . . .
C10 C 0.62272(15) 1.18587(17) 1.82958(15) 0.0694(9) Uani 1 1 d . . . . .
H10 H 0.631675 1.204701 1.797986 0.083 Uiso 1 1 calc R U . . .
C11 C 0.60804(15) 1.13282(16) 1.82649(14) 0.0646(8) Uani 1 1 d . . . . .
H11 H 0.605104 1.116159 1.792628 0.078 Uiso 1 1 calc R U . . .
C12 C 0.59744(14) 1.10339(15) 1.87274(15) 0.0624(8) Uani 1 1 d . . . . .
C13 C 0.60381(16) 1.12799(17) 1.92146(15) 0.0681(9) Uani 1 1 d . . . . .
H13 H 0.598971 1.107980 1.953233 0.082 Uiso 1 1 calc R U . . .
C14 C 0.61726(15) 1.18181(16) 1.92478(15) 0.0651(8) Uani 1 1 d . . . . .
H14 H 0.621515 1.198258 1.958611 0.078 Uiso 1 1 calc R U . . .
C15 C 0.68100(19) 1.52439(18) 1.8641(2) 0.0859(12) Uani 1 1 d . . . . .
H15 H 0.718168 1.528674 1.869814 0.103 Uiso 1 1 calc R U . . .
C16 C 0.6795(2) 1.61715(16) 1.8660(2) 0.0871(13) Uani 1 1 d . . . . .
H16 H 0.712481 1.613279 1.887998 0.105 Uiso 1 1 calc R U . . .
C17 C 0.36335(18) 1.1904(2) 1.6948(2) 0.0941(14) Uani 1 1 d . . . . .
H17 H 0.361825 1.213638 1.662459 0.113 Uiso 1 1 calc R U . . .
C18 C 0.43339(16) 1.2467(2) 1.71895(19) 0.0825(12) Uani 1 1 d . . . . .
H18 H 0.431191 1.260936 1.683946 0.099 Uiso 1 1 calc R U . . .
C19 C 0.47642(16) 1.26605(19) 1.75551(19) 0.0791(11) Uani 1 1 d . . . . .
C20 C 0.51686(18) 1.2977(2) 1.7351(2) 0.0871(12) Uani 1 1 d . . . . .
H20 H 0.515452 1.309284 1.699073 0.105 Uiso 1 1 calc R U . . .
C21 C 0.55999(18) 1.31252(19) 1.7677(2) 0.0827(12) Uani 1 1 d . . . . .
H21 H 0.587127 1.335296 1.754351 0.099 Uiso 1 1 calc R U . . .
C22 C 0.56245(14) 1.29311(17) 1.82061(17) 0.0697(9) Uani 1 1 d . . . . .
C23 C 0.52022(16) 1.26304(18) 1.83984(17) 0.0756(10) Uani 1 1 d . . . . .
H23 H 0.520700 1.251300 1.875829 0.091 Uiso 1 1 calc R U . . .
C24 C 0.47801(16) 1.2500(2) 1.80811(19) 0.0813(11) Uani 1 1 d . . . . .
H24 H 0.449439 1.229632 1.822362 0.098 Uiso 1 1 calc R U . . .
C25 C 0.68222(15) 1.28355(15) 1.91876(16) 0.0665(9) Uani 1 1 d . . . . .
C26 C 0.72874(16) 1.25471(17) 1.91731(19) 0.0752(10) Uani 1 1 d . . . . .
H26 H 0.731805 1.225588 1.893309 0.090 Uiso 1 1 calc R U . . .
C27 C 0.77142(16) 1.26736(16) 1.9503(2) 0.0763(11) Uani 1 1 d . . . . .
H27 H 0.802940 1.246415 1.949334 0.092 Uiso 1 1 calc R U . . .
C28 C 0.76806(15) 1.31022(15) 1.98443(17) 0.0693(10) Uani 1 1 d . . . . .
C29 C 0.72099(16) 1.33902(15) 1.98700(18) 0.0734(10) Uani 1 1 d . . . . .
H29 H 0.717974 1.367975 2.011197 0.088 Uiso 1 1 calc R U . . .
C30 C 0.67838(17) 1.32588(16) 1.95459(18) 0.0747(10) Uani 1 1 d . . . . .
H30 H 0.646280 1.345832 1.956743 0.090 Uiso 1 1 calc R U . . .
C31 C 0.58082(14) 1.04799(16) 1.86746(15) 0.0647(8) Uani 1 1 d . . . . .
H31 H 0.564222 1.037167 1.835199 0.078 Uiso 1 1 calc R U . . .
C32 C 0.57245(14) 0.95871(15) 1.89107(15) 0.0634(8) Uani 1 1 d . . . . .
H32 H 0.543293 0.958852 1.863904 0.076 Uiso 1 1 calc R U . . .
C33 C 0.86810(14) 1.37834(15) 2.07113(15) 0.0638(8) Uani 1 1 d . . . . .
H33 H 0.893257 1.347655 2.067458 0.077 Uiso 1 1 calc R U . . .
C34 C 0.81584(16) 1.32440(16) 2.01666(18) 0.0729(10) Uani 1 1 d . . . . .
H34 H 0.846166 1.301789 2.015211 0.087 Uiso 1 1 calc R U . . .
C35 C 0.34200(19) 1.1074(2) 1.6418(3) 0.1032(16) Uani 1 1 d . U . . .
H35A H 0.354254 1.071078 1.632526 0.124 Uiso 1 1 calc R U . . .
H35B H 0.339124 1.128314 1.608488 0.124 Uiso 1 1 calc R U . . .
C36 C 0.28683(19) 1.1043(3) 1.6692(3) 0.1066(17) Uani 1 1 d . U . . .
H36A H 0.261067 1.086309 1.645326 0.128 Uiso 1 1 calc R U . . .
H36B H 0.289569 1.083348 1.702484 0.128 Uiso 1 1 calc R U . . .
C37 C 0.26791(19) 1.1592(3) 1.6815(3) 0.1126(18) Uani 1 1 d . U . . .
H37A H 0.232148 1.157757 1.698058 0.135 Uiso 1 1 calc R U . . .
H37B H 0.265310 1.180328 1.648222 0.135 Uiso 1 1 calc R U . . .
C38 C 0.30782(18) 1.1856(3) 1.7199(2) 0.0984(15) Uani 1 1 d . U . . .
H38A H 0.294758 1.221473 1.729740 0.118 Uiso 1 1 calc R U . . .
H38B H 0.310258 1.164072 1.752940 0.118 Uiso 1 1 calc R U . . .
C39 C 0.55271(19) 0.93168(17) 1.94135(17) 0.0774(11) Uani 1 1 d . . . . .
H39A H 0.519315 0.949064 1.953152 0.093 Uiso 1 1 calc R U . . .
H39B H 0.579518 0.936292 1.969924 0.093 Uiso 1 1 calc R U . . .
C40 C 0.54233(17) 0.87165(17) 1.93289(18) 0.0769(11) Uani 1 1 d . . . . .
H40A H 0.532893 0.855140 1.967451 0.092 Uiso 1 1 calc R U . . .
H40B H 0.511637 0.867126 1.908519 0.092 Uiso 1 1 calc R U . . .
C41 C 0.90980(17) 1.40969(17) 2.15677(17) 0.0747(10) Uani 1 1 d . . . . .
H41A H 0.936423 1.380572 2.157094 0.090 Uiso 1 1 calc R U . . .
H41B H 0.901698 1.419240 2.194175 0.090 Uiso 1 1 calc R U . . .
C42 C 0.85973(18) 1.39062(19) 2.12975(17) 0.0772(11) Uani 1 1 d . . . . .
H42A H 0.831855 1.418323 2.133259 0.093 Uiso 1 1 calc R U . . .
H42B H 0.846814 1.358122 2.148010 0.093 Uiso 1 1 calc R U . . .
N1 N 0.65292(16) 1.56596(15) 1.8621(2) 0.0917(11) Uani 1 1 d . . . . .
N2 N 0.40024(14) 1.21226(18) 1.73326(17) 0.0878(11) Uani 1 1 d . . . . .
H2D H 0.399396 1.201414 1.766603 0.105 Uiso 0.0416(7) 1 calc R U P A 1
N3 N 0.58740(13) 1.01376(13) 1.90360(12) 0.0664(7) Uani 1 1 d . . . . .
N4 N 0.81751(12) 1.36508(13) 2.04563(13) 0.0658(7) Uani 1 1 d . . . . .
I1A I 0.6352(4) 1.3648(4) 1.6352(4) 0.144(6) Uani 0.0527(19) 3 d DS TU P B 2
I3A I 0.7772(5) 1.2228(5) 1.7772(5) 0.132(7) Uani 0.0527(19) 3 d DS TU P B 2
I2A I 0.7064(3) 1.2936(3) 1.7064(3) 0.073(3) Uani 0.0527(19) 3 d DS TU P B 2
I1 I 0.6972(4) 1.3028(4) 1.6972(4) 0.128(5) Uani 0.072(2) 3 d DS TU P C 1
I2 I 0.7686(2) 1.2314(2) 1.7686(2) 0.075(2) Uani 0.072(2) 3 d DS TU P C 1
I3 I 0.8394(3) 1.1606(3) 1.8394(3) 0.131(4) Uani 0.072(2) 3 d DS TU P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(6) . ?
C1 C6 1.389(6) . ?
C1 C7 1.492(6) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(7) . ?
C4 C15 1.460(6) . ?
C5 C6 1.409(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.342(6) . ?
C7 C22 1.501(5) . ?
C8 C9 1.488(5) . ?
C8 C25 1.519(5) . ?
C9 C10 1.376(6) . ?
C9 C14 1.405(6) . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 C31 1.457(6) . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N1 1.260(6) . ?
C15 H15 0.9500 . ?
C16 N1 1.451(6) . ?
C16 C17 1.545(8) 7_478 ?
C16 C35 1.546(7) 7_478 ?
C16 H16 1.0000 . ?
C17 N2 1.446(6) . ?
C17 C38 1.535(8) . ?
C17 H17 1.0000 . ?
C18 N2 1.252(6) . ?
C18 C19 1.498(6) . ?
C18 H18 0.9500 . ?
C19 C24 1.381(7) . ?
C19 C20 1.386(6) . ?
C20 C21 1.407(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(6) . ?
C23 C24 1.365(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.374(6) . ?
C25 C30 1.395(6) . ?
C26 C27 1.391(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 C34 1.489(5) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 N3 1.260(5) . ?
C31 H31 0.9500 . ?
C32 N3 1.466(5) . ?
C32 C39 1.516(5) . ?
C32 C33 1.555(5) 12_786 ?
C32 H32 1.0000 . ?
C33 N4 1.460(4) . ?
C33 C42 1.518(6) . ?
C33 H33 1.0000 . ?
C34 N4 1.254(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.547(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.490(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.540(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.543(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(6) 12_786 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.506(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N2 H2D 0.8800 . ?
I1A I2A 3.097(19) . ?
I3A I2A 3.075(17) . ?
I1 I2 3.102(19) . ?
I2 I3 3.079(16) . ?

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
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 120.5(4) . . ?
C6 C1 C7 120.0(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C15 122.3(4) . . ?
C3 C4 C15 118.7(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.4(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C1 123.3(3) . . ?
C8 C7 C22 121.3(4) . . ?
C1 C7 C22 115.3(3) . . ?
C7 C8 C9 123.4(3) . . ?
C7 C8 C25 122.0(3) . . ?
C9 C8 C25 114.6(3) . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 C8 120.7(4) . . ?
C14 C9 C8 120.2(3) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 118.4(3) . . ?
C13 C12 C31 122.7(3) . . ?
C11 C12 C31 118.8(3) . . ?
C12 C13 C14 121.0(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C9 C14 H14 120.1 . . ?
N1 C15 C4 125.1(4) . . ?
N1 C15 H15 117.5 . . ?
C4 C15 H15 117.5 . . ?
N1 C16 C17 109.5(4) . 7_478 ?
N1 C16 C35 109.6(4) . 7_478 ?
C17 C16 C35 109.7(4) 7_478 7_478 ?
N1 C16 H16 109.4 . . ?
C17 C16 H16 109.4 7_478 . ?
C35 C16 H16 109.4 7_478 . ?
N2 C17 C38 109.7(4) . . ?
N2 C17 C16 108.1(4) . 12_786 ?
C38 C17 C16 108.5(5) . 12_786 ?
N2 C17 H17 110.2 . . ?
C38 C17 H17 110.2 . . ?
C16 C17 H17 110.2 12_786 . ?
N2 C18 C19 121.8(4) . . ?
N2 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C24 C19 C20 120.0(4) . . ?
C24 C19 C18 120.8(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 C7 123.7(4) . . ?
C21 C22 C7 117.6(4) . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C26 C25 C30 118.5(3) . . ?
C26 C25 C8 119.7(3) . . ?
C30 C25 C8 121.8(4) . . ?
C25 C26 C27 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.2(4) . . ?
C27 C28 C34 118.3(4) . . ?
C29 C28 C34 122.4(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
N3 C31 C12 123.2(4) . . ?
N3 C31 H31 118.4 . . ?
C12 C31 H31 118.4 . . ?
N3 C32 C39 109.1(3) . . ?
N3 C32 C33 109.3(3) . 12_786 ?
C39 C32 C33 110.7(3) . 12_786 ?
N3 C32 H32 109.3 . . ?
C39 C32 H32 109.3 . . ?
C33 C32 H32 109.3 12_786 . ?
N4 C33 C42 110.5(3) . . ?
N4 C33 C32 107.0(3) . 7_478 ?
C42 C33 C32 110.9(3) . 7_478 ?
N4 C33 H33 109.5 . . ?
C42 C33 H33 109.5 . . ?
C32 C33 H33 109.5 7_478 . ?
N4 C34 C28 122.4(4) . . ?
N4 C34 H34 118.8 . . ?
C28 C34 H34 118.8 . . ?
C16 C35 C36 110.1(5) 12_786 . ?
C16 C35 H35A 109.6 12_786 . ?
C36 C35 H35A 109.6 . . ?
C16 C35 H35B 109.6 12_786 . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
C37 C36 C35 109.3(5) . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C36 C37 C38 108.6(4) . . ?
C36 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.3 . . ?
C17 C38 C37 111.5(5) . . ?
C17 C38 H38A 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C17 C38 H38B 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C32 C39 C40 112.2(3) . . ?
C32 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
C32 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.2(3) 12_786 . ?
C41 C40 H40A 109.2 12_786 . ?
C39 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 12_786 . ?
C39 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C40 111.1(4) . 7_478 ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 7_478 . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 7_478 . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C33 112.7(4) . . ?
C41 C42 H42A 109.1 . . ?
C33 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C33 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C15 N1 C16 118.3(4) . . ?
C18 N2 C17 119.7(5) . . ?
C18 N2 H2D 120.1 . . ?
C17 N2 H2D 120.1 . . ?
C31 N3 C32 117.0(3) . . ?
C34 N4 C33 118.0(3) . . ?
I3A I2A I1A 180.0(2) . . ?
I3 I2 I1 180.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 3.6(7) . . . . ?
C7 C1 C2 C3 -174.2(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C2 C3 C4 C15 176.3(5) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
C15 C4 C5 C6 -176.9(5) . . . . ?
C2 C1 C6 C5 -4.3(7) . . . . ?
C7 C1 C6 C5 173.6(4) . . . . ?
C4 C5 C6 C1 1.2(8) . . . . ?
C2 C1 C7 C8 55.1(6) . . . . ?
C6 C1 C7 C8 -122.7(5) . . . . ?
C2 C1 C7 C22 -125.4(4) . . . . ?
C6 C1 C7 C22 56.8(5) . . . . ?
C1 C7 C8 C9 -173.2(4) . . . . ?
C22 C7 C8 C9 7.4(6) . . . . ?
C1 C7 C8 C25 6.5(6) . . . . ?
C22 C7 C8 C25 -173.0(4) . . . . ?
C7 C8 C9 C10 52.7(6) . . . . ?
C25 C8 C9 C10 -127.0(4) . . . . ?
C7 C8 C9 C14 -130.8(4) . . . . ?
C25 C8 C9 C14 49.5(5) . . . . ?
C14 C9 C10 C11 7.4(6) . . . . ?
C8 C9 C10 C11 -176.2(4) . . . . ?
C9 C10 C11 C12 -3.5(6) . . . . ?
C10 C11 C12 C13 -2.3(6) . . . . ?
C10 C11 C12 C31 178.5(4) . . . . ?
C11 C12 C13 C14 3.9(6) . . . . ?
C31 C12 C13 C14 -176.8(4) . . . . ?
C12 C13 C14 C9 0.0(6) . . . . ?
C10 C9 C14 C13 -5.6(5) . . . . ?
C8 C9 C14 C13 177.9(3) . . . . ?
C5 C4 C15 N1 -26.0(9) . . . . ?
C3 C4 C15 N1 154.5(5) . . . . ?
N2 C18 C19 C24 -5.9(7) . . . . ?
N2 C18 C19 C20 169.9(5) . . . . ?
C24 C19 C20 C21 1.2(8) . . . . ?
C18 C19 C20 C21 -174.7(5) . . . . ?
C19 C20 C21 C22 2.4(8) . . . . ?
C20 C21 C22 C23 -4.5(7) . . . . ?
C20 C21 C22 C7 175.8(4) . . . . ?
C8 C7 C22 C23 47.6(6) . . . . ?
C1 C7 C22 C23 -131.9(4) . . . . ?
C8 C7 C22 C21 -132.8(5) . . . . ?
C1 C7 C22 C21 47.7(6) . . . . ?
C21 C22 C23 C24 3.0(7) . . . . ?
C7 C22 C23 C24 -177.3(4) . . . . ?
C22 C23 C24 C19 0.6(7) . . . . ?
C20 C19 C24 C23 -2.7(8) . . . . ?
C18 C19 C24 C23 173.0(5) . . . . ?
C7 C8 C25 C26 -133.2(4) . . . . ?
C9 C8 C25 C26 46.5(5) . . . . ?
C7 C8 C25 C30 45.7(6) . . . . ?
C9 C8 C25 C30 -134.7(4) . . . . ?
C30 C25 C26 C27 -0.5(7) . . . . ?
C8 C25 C26 C27 178.3(4) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
C26 C27 C28 C29 2.7(7) . . . . ?
C26 C27 C28 C34 -176.3(4) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
C34 C28 C29 C30 177.1(4) . . . . ?
C28 C29 C30 C25 -0.1(7) . . . . ?
C26 C25 C30 C29 1.3(6) . . . . ?
C8 C25 C30 C29 -177.5(4) . . . . ?
C13 C12 C31 N3 -23.8(6) . . . . ?
C11 C12 C31 N3 155.4(4) . . . . ?
C27 C28 C34 N4 174.5(4) . . . . ?
C29 C28 C34 N4 -4.4(6) . . . . ?
C16 C35 C36 C37 61.1(7) 12_786 . . . ?
C35 C36 C37 C38 -61.2(7) . . . . ?
N2 C17 C38 C37 -176.5(5) . . . . ?
C16 C17 C38 C37 -58.7(6) 12_786 . . . ?
C36 C37 C38 C17 61.7(8) . . . . ?
N3 C32 C39 C40 -173.4(3) . . . . ?
C33 C32 C39 C40 -53.1(5) 12_786 . . . ?
C32 C39 C40 C41 53.5(5) . . . 12_786 ?
C40 C41 C42 C33 55.6(5) 7_478 . . . ?
N4 C33 C42 C41 -174.5(3) . . . . ?
C32 C33 C42 C41 -56.0(5) 7_478 . . . ?
C4 C15 N1 C16 -176.8(5) . . . . ?
C17 C16 N1 C15 90.1(6) 7_478 . . . ?
C35 C16 N1 C15 -149.6(5) 7_478 . . . ?
C19 C18 N2 C17 -172.9(4) . . . . ?
C38 C17 N2 C18 -138.1(5) . . . . ?
C16 C17 N2 C18 103.8(6) 12_786 . . . ?
C12 C31 N3 C32 -175.4(3) . . . . ?
C39 C32 N3 C31 -147.9(4) . . . . ?
C33 C32 N3 C31 91.0(4) 12_786 . . . ?
C28 C34 N4 C33 -173.6(3) . . . . ?
C42 C33 N4 C34 -132.5(4) . . . . ?
C32 C33 N4 C34 106.7(4) 7_478 . . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.045




####################################################################### 
# 
# 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_ss-tpe
_database_code_depnum_ccdc_archive 'CCDC 2114994'
loop_
_audit_author_name
_audit_author_address
'lifang bian'
;westlake university
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H120 N12'
_chemical_formula_sum            'C126 H120 N12'
_chemical_formula_weight         1802.33
_chemical_absolute_configuration S
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'-z, -x, y'
'z, -x, -y'
'-z, x, -y'
'y, z, x'
'y, -z, -x'
'-y, z, -x'
'-y, -z, x'

_cell_length_a                   25.0680(9)
_cell_length_b                   25.0680(9)
_cell_length_c                   25.0680(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15752.8(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      24.09
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            432702
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.397
_diffrn_reflns_theta_max         24.397
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker  	D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                7818
_reflns_number_total             8652
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   3(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8652
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.043
_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)+(0.0865P)²+2.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          
;
 Refined as a 2-component inversion twin.

The solvent masking procedure as implemented in Olex2 
was used to remove the electronic contribution of solvent
molecules from the refinement. Only the atoms used in 
the refinement model are reported in the formula here.
 Total solvent accessible 
volume / cell = 7450.5 Ang**3 [47.3%]  Total electron count / cell =1061.3
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -2(2)
 3(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid bond restraints
 C034, C062
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Ternary CH refined with riding coordinates:
 C054(H054), C070(H070), C084(H084), C100(H100)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C089(H08A,H08B), C099(H09A,H09B), C108(H10A,H10B), C124(H12A,
 H12B), C132(H13A,H13B), C136(H13C,H13D), C138(H13E,H13F)
4.c Aromatic/amide H refined with riding coordinates:
 C010(H010), C016(H016), C020(H020), C022(H022), C029(H029), C030(H030),
 C041(H041), C044(H044), C052(H052), C053(H053), C061(H061), C062(H062),
 C064(H064), C067(H067), C080(H080), C083(H083), C093(H093), C107(H107),
 C113(H113), C114(H114)
;
_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
N13 N 0.59474(9) 0.91323(10) 1.48779(11) 0.0536(6) Uani 1 1 d . . . . .
N14 N 0.68197(10) 0.86460(12) 1.54655(11) 0.0576(6) Uani 1 1 d . . . . .
N21 N 0.84724(11) 1.06564(11) 1.36182(13) 0.0659(7) Uani 1 1 d . . . . .
N22 N 0.76466(11) 1.09995(9) 1.28822(12) 0.0590(7) Uani 1 1 d . . . . .
C007 C 0.68006(12) 0.93697(11) 1.20646(12) 0.0510(7) Uani 1 1 d . . . . .
C1 C 0.8301(2) 1.21289(14) 1.39668(16) 0.0828(12) Uani 1 1 d . . . . .
H1A H 0.797045 1.210590 1.418102 0.099 Uiso 1 1 calc R U . . .
H1B H 0.854489 1.238489 1.414337 0.099 Uiso 1 1 calc R U . . .
C009 C 0.83904(13) 0.96967(12) 1.35728(13) 0.0550(7) Uani 1 1 d . . . . .
C010 C 0.63101(12) 0.91817(11) 1.45169(12) 0.0498(7) Uani 1 1 d . . . . .
H010 H 0.663462 0.934731 1.462121 0.060 Uiso 1 1 calc R U . . .
C016 C 0.89044(12) 0.95642(12) 1.37016(13) 0.0551(7) Uani 1 1 d . . . . .
H016 H 0.914508 0.983251 1.381873 0.066 Uiso 1 1 calc R U . . .
C020 C 0.66038(13) 0.97962(13) 1.23663(14) 0.0574(8) Uani 1 1 d . . . . .
H020 H 0.624303 0.978893 1.248216 0.069 Uiso 1 1 calc R U . . .
C022 C 0.82034(11) 0.87726(12) 1.33596(12) 0.0505(7) Uani 1 1 d . . . . .
H022 H 0.796471 0.850842 1.322989 0.061 Uiso 1 1 calc R U . . .
C025 C 0.62699(12) 0.90096(11) 1.39707(12) 0.0507(7) Uani 1 1 d . . . . .
C027 C 0.62145(12) 0.87455(11) 1.28833(12) 0.0501(7) Uani 1 1 d . . . . .
C029 C 0.73230(13) 0.93940(12) 1.19005(13) 0.0573(8) Uani 1 1 d . . . . .
H029 H 0.746600 0.911328 1.168977 0.069 Uiso 1 1 calc R U . . .
C030 C 0.80385(12) 0.93145(12) 1.33928(13) 0.0537(7) Uani 1 1 d . . . . .
H030 H 0.768685 0.941275 1.329128 0.064 Uiso 1 1 calc R U . . .
C034 C 0.87192(12) 0.86310(13) 1.35191(12) 0.0524(7) Uani 1 1 d . U . . .
C041 C 0.69113(13) 1.02164(12) 1.24970(14) 0.0558(7) Uani 1 1 d . . . . .
H041 H 0.676448 1.050191 1.269840 0.067 Uiso 1 1 calc R U . . .
C042 C 0.64758(12) 0.88775(11) 1.19390(13) 0.0507(7) Uani 1 1 d . . . . .
C044 C 0.66944(11) 0.87745(12) 1.31549(14) 0.0541(7) Uani 1 1 d . . . . .
H044 H 0.701349 0.868859 1.296929 0.065 Uiso 1 1 calc R U . . .
C051 C 0.74380(14) 1.02349(12) 1.23402(13) 0.0571(8) Uani 1 1 d . . . . .
C052 C 0.57780(13) 0.89407(13) 1.37186(15) 0.0609(8) Uani 1 1 d . . . . .
H052 H 0.545688 0.897668 1.391649 0.073 Uiso 1 1 calc R U . . .
C053 C 0.81889(13) 1.02390(13) 1.36423(14) 0.0592(8) Uani 1 1 d . . . . .
H053 H 0.781853 1.028159 1.371040 0.071 Uiso 1 1 calc R U . . .
C054 C 0.63156(12) 0.87862(12) 1.57054(12) 0.0533(7) Uani 1 1 d . . . . .
H054 H 0.606519 0.847782 1.566878 0.064 Uiso 1 1 calc R U . . .
C061 C 0.78039(13) 1.06670(13) 1.25271(14) 0.0588(8) Uani 1 1 d . . . . .
H061 H 0.815307 1.069523 1.238261 0.071 Uiso 1 1 calc R U . . .
C062 C 0.90772(13) 0.90314(14) 1.36611(14) 0.0611(8) Uani 1 1 d . U . . .
H062 H 0.943948 0.894458 1.373078 0.073 Uiso 1 1 calc R U . . .
C064 C 0.57587(13) 0.88205(12) 1.31826(14) 0.0576(8) Uani 1 1 d . . . . .
H064 H 0.542092 0.878825 1.301381 0.069 Uiso 1 1 calc R U . . .
C065 C 0.58253(12) 0.81592(12) 1.21666(12) 0.0527(7) Uani 1 1 d . . . . .
C067 C 0.67285(11) 0.89218(12) 1.36793(13) 0.0523(7) Uani 1 1 d . . . . .
H067 H 0.706786 0.896353 1.384281 0.063 Uiso 1 1 calc R U . . .
C070 C 0.60762(11) 0.92743(12) 1.54099(13) 0.0528(7) Uani 1 1 d . . . . .
H070 H 0.634660 0.956751 1.540393 0.063 Uiso 1 1 calc R U . . .
C078 C 0.61896(12) 0.86178(12) 1.23048(13) 0.0535(7) Uani 1 1 d . . . . .
C080 C 0.68315(14) 0.82428(12) 1.51633(14) 0.0606(8) Uani 1 1 d . . . . .
H080 H 0.652366 0.802252 1.514450 0.073 Uiso 1 1 calc R U . . .
C083 C 0.54700(13) 0.81894(15) 1.17440(13) 0.0614(8) Uani 1 1 d . . . . .
H083 H 0.545080 0.850820 1.153992 0.074 Uiso 1 1 calc R U . . .
C084 C 0.82007(14) 1.11750(12) 1.36625(13) 0.0567(7) Uani 1 1 d . . . . .
H084 H 0.786711 1.113240 1.387699 0.068 Uiso 1 1 calc R U . . .
C089 C 0.64039(14) 0.88987(16) 1.62970(14) 0.0658(9) Uani 1 1 d . . . . .
H08A H 0.653286 0.856859 1.647125 0.079 Uiso 1 1 calc R U . . .
H08B H 0.668693 0.917177 1.633352 0.079 Uiso 1 1 calc R U . . .
C093 C 0.76475(13) 0.98267(12) 1.20395(13) 0.0561(7) Uani 1 1 d . . . . .
H093 H 0.800920 0.983819 1.192713 0.067 Uiso 1 1 calc R U . . .
C099 C 0.56866(16) 0.95975(14) 1.62922(14) 0.0672(9) Uani 1 1 d . . . . .
H09A H 0.535213 0.971519 1.646610 0.081 Uiso 1 1 calc R U . . .
H09B H 0.594869 0.989169 1.631842 0.081 Uiso 1 1 calc R U . . .
C100 C 0.80558(14) 1.13661(13) 1.30913(14) 0.0612(8) Uani 1 1 d . . . . .
H100 H 0.837752 1.137274 1.285548 0.073 Uiso 1 1 calc R U . . .
C107 C 0.51419(13) 0.77633(13) 1.16129(13) 0.0579(8) Uani 1 1 d . . . . .
H107 H 0.490237 0.779400 1.132081 0.069 Uiso 1 1 calc R U . . .
C108 C 0.59093(14) 0.90913(14) 1.65869(13) 0.0618(8) Uani 1 1 d . . . . .
H10A H 0.599899 0.918176 1.696068 0.074 Uiso 1 1 calc R U . . .
H10B H 0.563584 0.880634 1.659031 0.074 Uiso 1 1 calc R U . . .
C113 C 0.55039(15) 0.72572(14) 1.23429(15) 0.0642(8) Uani 1 1 d . . . . .
H113 H 0.551955 0.694141 1.255186 0.077 Uiso 1 1 calc R U . . .
C114 C 0.58210(15) 0.76978(13) 1.24627(14) 0.0627(8) Uani 1 1 d . . . . .
H114 H 0.604716 0.767803 1.276619 0.075 Uiso 1 1 calc R U . . .
C118 C 0.51598(14) 0.72969(13) 1.19016(13) 0.0602(8) Uani 1 1 d . . . . .
C124 C 0.55771(13) 0.94711(15) 1.56991(14) 0.0659(9) Uani 1 1 d . . . . .
H12A H 0.529588 0.919493 1.567506 0.079 Uiso 1 1 calc R U . . .
H12B H 0.544318 0.979651 1.551975 0.079 Uiso 1 1 calc R U . . .
C132 C 0.78055(16) 1.19195(12) 1.31381(18) 0.0742(11) Uani 1 1 d . . . . .
H13A H 0.771547 1.205070 1.277665 0.089 Uiso 1 1 calc R U . . .
H13B H 0.746920 1.189135 1.334331 0.089 Uiso 1 1 calc R U . . .
C136 C 0.85692(18) 1.15736(14) 1.39377(16) 0.0777(11) Uani 1 1 d . . . . .
H13C H 0.890840 1.160053 1.373715 0.093 Uiso 1 1 calc R U . . .
H13D H 0.865199 1.144723 1.430256 0.093 Uiso 1 1 calc R U . . .
C138 C 0.8170(2) 1.23237(15) 1.34104(17) 0.0861(13) Uani 1 1 d . . . . .
H13E H 0.850275 1.236639 1.320144 0.103 Uiso 1 1 calc R U . . .
H13F H 0.799051 1.267478 1.343007 0.103 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
N13 C010 1.289(4) . ?
N13 C070 1.418(4) . ?
N14 C054 1.443(4) . ?
N14 C080 1.263(4) . ?
N21 C053 1.266(4) . ?
N21 C084 1.472(4) . ?
N22 C061 1.282(4) . ?
N22 C100 1.474(4) . ?
C007 C020 1.400(4) . ?
C007 C029 1.374(5) . ?
C007 C042 1.512(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C136 1.547(6) . ?
C1 C138 1.514(6) . ?
C009 C016 1.369(5) . ?
C009 C030 1.378(4) . ?
C009 C053 1.461(4) . ?
C010 H010 0.9500 . ?
C010 C025 1.439(4) . ?
C016 H016 0.9500 . ?
C016 C062 1.408(5) . ?
C020 H020 0.9500 . ?
C020 C041 1.346(4) . ?
C022 H022 0.9500 . ?
C022 C030 1.422(4) . ?
C022 C034 1.399(4) . ?
C025 C052 1.396(5) . ?
C025 C067 1.380(4) . ?
C027 C044 1.384(4) . ?
C027 C064 1.380(5) . ?
C027 C078 1.486(4) . ?
C029 H029 0.9500 . ?
C029 C093 1.400(4) . ?
C030 H030 0.9500 . ?
C034 C042 1.483(4) 10_577 ?
C034 C062 1.393(5) . ?
C041 H041 0.9500 . ?
C041 C051 1.378(5) . ?
C042 C078 1.334(5) . ?
C044 H044 0.9500 . ?
C044 C067 1.368(5) . ?
C051 C061 1.495(4) . ?
C051 C093 1.375(5) . ?
C052 H052 0.9500 . ?
C052 C064 1.378(5) . ?
C053 H053 0.9500 . ?
C054 H054 1.0000 . ?
C054 C070 1.551(4) . ?
C054 C089 1.526(5) . ?
C061 H061 0.9500 . ?
C062 H062 0.9500 . ?
C064 H064 0.9500 . ?
C065 C078 1.509(4) . ?
C065 C083 1.386(5) . ?
C065 C114 1.374(5) . ?
C067 H067 0.9500 . ?
C070 H070 1.0000 . ?
C070 C124 1.528(4) . ?
C080 H080 0.9500 . ?
C080 C118 1.466(4) 10_577 ?
C083 H083 0.9500 . ?
C083 C107 1.388(4) . ?
C084 H084 1.0000 . ?
C084 C100 1.553(5) . ?
C084 C136 1.526(5) . ?
C089 H08A 0.9900 . ?
C089 H08B 0.9900 . ?
C089 C108 1.516(4) . ?
C093 H093 0.9500 . ?
C099 H09A 0.9900 . ?
C099 H09B 0.9900 . ?
C099 C108 1.571(5) . ?
C099 C124 1.545(5) . ?
C100 H100 1.0000 . ?
C100 C132 1.527(5) . ?
C107 H107 0.9500 . ?
C107 C118 1.376(5) . ?
C108 H10A 0.9900 . ?
C108 H10B 0.9900 . ?
C113 H113 0.9500 . ?
C113 C114 1.394(5) . ?
C113 C118 1.406(5) . ?
C114 H114 0.9500 . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C132 C138 1.526(5) . ?
C136 H13C 0.9900 . ?
C136 H13D 0.9900 . ?
C138 H13E 0.9900 . ?
C138 H13F 0.9900 . ?

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
C010 N13 C070 118.4(3) . . ?
C080 N14 C054 117.7(3) . . ?
C053 N21 C084 117.8(3) . . ?
C061 N22 C100 116.0(3) . . ?
C020 C007 C042 123.1(3) . . ?
C029 C007 C020 117.6(3) . . ?
C029 C007 C042 119.2(3) . . ?
H1A C1 H1B 108.2 . . ?
C136 C1 H1A 109.7 . . ?
C136 C1 H1B 109.7 . . ?
C138 C1 H1A 109.7 . . ?
C138 C1 H1B 109.7 . . ?
C138 C1 C136 109.9(3) . . ?
C016 C009 C030 120.7(3) . . ?
C016 C009 C053 121.5(3) . . ?
C030 C009 C053 117.7(3) . . ?
N13 C010 H010 116.9 . . ?
N13 C010 C025 126.1(3) . . ?
C025 C010 H010 116.9 . . ?
C009 C016 H016 119.9 . . ?
C009 C016 C062 120.2(3) . . ?
C062 C016 H016 119.9 . . ?
C007 C020 H020 119.1 . . ?
C041 C020 C007 121.8(3) . . ?
C041 C020 H020 119.1 . . ?
C030 C022 H022 120.2 . . ?
C034 C022 H022 120.2 . . ?
C034 C022 C030 119.6(3) . . ?
C052 C025 C010 122.0(3) . . ?
C067 C025 C010 119.5(3) . . ?
C067 C025 C052 118.5(3) . . ?
C044 C027 C078 121.8(3) . . ?
C064 C027 C044 116.4(3) . . ?
C064 C027 C078 121.7(3) . . ?
C007 C029 H029 119.6 . . ?
C007 C029 C093 120.9(3) . . ?
C093 C029 H029 119.6 . . ?
C009 C030 C022 119.8(3) . . ?
C009 C030 H030 120.1 . . ?
C022 C030 H030 120.1 . . ?
C022 C034 C042 119.6(3) . 10_577 ?
C062 C034 C022 119.1(3) . . ?
C062 C034 C042 121.3(3) . 10_577 ?
C020 C041 H041 119.8 . . ?
C020 C041 C051 120.4(3) . . ?
C051 C041 H041 119.8 . . ?
C034 C042 C007 114.5(3) 8_757 . ?
C078 C042 C007 123.0(3) . . ?
C078 C042 C034 122.4(3) . 8_757 ?
C027 C044 H044 118.6 . . ?
C067 C044 C027 122.8(3) . . ?
C067 C044 H044 118.6 . . ?
C041 C051 C061 121.5(3) . . ?
C093 C051 C041 119.8(3) . . ?
C093 C051 C061 118.5(3) . . ?
C025 C052 H052 120.0 . . ?
C064 C052 C025 120.0(3) . . ?
C064 C052 H052 120.0 . . ?
N21 C053 C009 124.7(3) . . ?
N21 C053 H053 117.7 . . ?
C009 C053 H053 117.7 . . ?
N14 C054 H054 108.9 . . ?
N14 C054 C070 109.4(2) . . ?
N14 C054 C089 108.8(3) . . ?
C070 C054 H054 108.9 . . ?
C089 C054 H054 108.9 . . ?
C089 C054 C070 112.0(3) . . ?
N22 C061 C051 120.0(3) . . ?
N22 C061 H061 120.0 . . ?
C051 C061 H061 120.0 . . ?
C016 C062 H062 119.9 . . ?
C034 C062 C016 120.3(3) . . ?
C034 C062 H062 119.9 . . ?
C027 C064 H064 119.0 . . ?
C052 C064 C027 122.1(3) . . ?
C052 C064 H064 119.0 . . ?
C083 C065 C078 121.5(3) . . ?
C114 C065 C078 121.5(3) . . ?
C114 C065 C083 117.0(3) . . ?
C025 C067 H067 120.0 . . ?
C044 C067 C025 120.0(3) . . ?
C044 C067 H067 120.0 . . ?
N13 C070 C054 109.8(2) . . ?
N13 C070 H070 109.0 . . ?
N13 C070 C124 109.9(3) . . ?
C054 C070 H070 109.0 . . ?
C124 C070 C054 110.2(3) . . ?
C124 C070 H070 109.0 . . ?
C027 C078 C065 114.4(3) . . ?
C042 C078 C027 122.9(3) . . ?
C042 C078 C065 122.7(3) . . ?
N14 C080 H080 118.4 . . ?
N14 C080 C118 123.2(3) . 10_577 ?
C118 C080 H080 118.4 10_577 . ?
C065 C083 H083 119.3 . . ?
C065 C083 C107 121.3(3) . . ?
C107 C083 H083 119.3 . . ?
N21 C084 H084 109.5 . . ?
N21 C084 C100 108.1(3) . . ?
N21 C084 C136 109.4(3) . . ?
C100 C084 H084 109.5 . . ?
C136 C084 H084 109.5 . . ?
C136 C084 C100 110.9(3) . . ?
C054 C089 H08A 108.8 . . ?
C054 C089 H08B 108.8 . . ?
H08A C089 H08B 107.7 . . ?
C108 C089 C054 114.0(3) . . ?
C108 C089 H08A 108.8 . . ?
C108 C089 H08B 108.8 . . ?
C029 C093 H093 120.3 . . ?
C051 C093 C029 119.4(3) . . ?
C051 C093 H093 120.3 . . ?
H09A C099 H09B 108.1 . . ?
C108 C099 H09A 109.6 . . ?
C108 C099 H09B 109.6 . . ?
C124 C099 H09A 109.6 . . ?
C124 C099 H09B 109.6 . . ?
C124 C099 C108 110.5(3) . . ?
N22 C100 C084 107.4(3) . . ?
N22 C100 H100 111.2 . . ?
N22 C100 C132 107.9(3) . . ?
C084 C100 H100 111.2 . . ?
C132 C100 C084 107.8(3) . . ?
C132 C100 H100 111.2 . . ?
C083 C107 H107 119.7 . . ?
C118 C107 C083 120.7(3) . . ?
C118 C107 H107 119.7 . . ?
C089 C108 C099 108.8(3) . . ?
C089 C108 H10A 109.9 . . ?
C089 C108 H10B 109.9 . . ?
C099 C108 H10A 109.9 . . ?
C099 C108 H10B 109.9 . . ?
H10A C108 H10B 108.3 . . ?
C114 C113 H113 121.2 . . ?
C114 C113 C118 117.6(3) . . ?
C118 C113 H113 121.2 . . ?
C065 C114 C113 123.7(3) . . ?
C065 C114 H114 118.1 . . ?
C113 C114 H114 118.1 . . ?
C107 C118 C080 121.9(3) . 8_757 ?
C107 C118 C113 119.6(3) . . ?
C113 C118 C080 118.5(3) . 8_757 ?
C070 C124 C099 112.2(3) . . ?
C070 C124 H12A 109.2 . . ?
C070 C124 H12B 109.2 . . ?
C099 C124 H12A 109.2 . . ?
C099 C124 H12B 109.2 . . ?
H12A C124 H12B 107.9 . . ?
C100 C132 H13A 109.0 . . ?
C100 C132 H13B 109.0 . . ?
H13A C132 H13B 107.8 . . ?
C138 C132 C100 113.0(3) . . ?
C138 C132 H13A 109.0 . . ?
C138 C132 H13B 109.0 . . ?
C1 C136 H13C 109.6 . . ?
C1 C136 H13D 109.6 . . ?
C084 C136 C1 110.4(3) . . ?
C084 C136 H13C 109.6 . . ?
C084 C136 H13D 109.6 . . ?
H13C C136 H13D 108.1 . . ?
C1 C138 C132 109.1(3) . . ?
C1 C138 H13E 109.9 . . ?
C1 C138 H13F 109.9 . . ?
C132 C138 H13E 109.9 . . ?
C132 C138 H13F 109.9 . . ?
H13E C138 H13F 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N13 C010 C025 C052 23.2(5) . . . . ?
N13 C010 C025 C067 -158.4(3) . . . . ?
N13 C070 C124 C099 176.3(3) . . . . ?
N14 C054 C070 N13 65.6(3) . . . . ?
N14 C054 C070 C124 -173.1(3) . . . . ?
N14 C054 C089 C108 175.7(3) . . . . ?
N21 C084 C100 N22 67.4(3) . . . . ?
N21 C084 C100 C132 -176.6(3) . . . . ?
N21 C084 C136 C1 177.5(3) . . . . ?
N22 C100 C132 C138 173.4(3) . . . . ?
C007 C020 C041 C051 -0.8(5) . . . . ?
C007 C029 C093 C051 -0.6(5) . . . . ?
C007 C042 C078 C027 -7.8(5) . . . . ?
C007 C042 C078 C065 174.0(3) . . . . ?
C009 C016 C062 C034 -3.7(5) . . . . ?
C010 N13 C070 C054 -88.4(3) . . . . ?
C010 N13 C070 C124 150.2(3) . . . . ?
C010 C025 C052 C064 174.4(3) . . . . ?
C010 C025 C067 C044 -177.9(3) . . . . ?
C016 C009 C030 C022 2.5(5) . . . . ?
C016 C009 C053 N21 28.8(5) . . . . ?
C020 C007 C029 C093 1.1(5) . . . . ?
C020 C007 C042 C034 131.2(3) . . . 8_757 ?
C020 C007 C042 C078 -46.2(5) . . . . ?
C020 C041 C051 C061 -173.5(3) . . . . ?
C020 C041 C051 C093 1.3(5) . . . . ?
C022 C034 C062 C016 7.1(5) . . . . ?
C025 C052 C064 C027 2.4(5) . . . . ?
C027 C044 C067 C025 4.9(5) . . . . ?
C029 C007 C020 C041 -0.4(5) . . . . ?
C029 C007 C042 C034 -52.2(4) . . . 8_757 ?
C029 C007 C042 C078 130.4(3) . . . . ?
C030 C009 C016 C062 -1.2(5) . . . . ?
C030 C009 C053 N21 -153.8(3) . . . . ?
C030 C022 C034 C042 175.3(3) . . . 10_577 ?
C030 C022 C034 C062 -5.9(4) . . . . ?
C034 C022 C030 C009 1.1(5) . . . . ?
C034 C042 C078 C027 175.0(3) 8_757 . . . ?
C034 C042 C078 C065 -3.2(5) 8_757 . . . ?
C041 C051 C061 N22 7.2(5) . . . . ?
C041 C051 C093 C029 -0.6(5) . . . . ?
C042 C007 C020 C041 176.3(3) . . . . ?
C042 C007 C029 C093 -175.7(3) . . . . ?
C042 C034 C062 C016 -174.0(3) 10_577 . . . ?
C044 C027 C064 C052 2.7(5) . . . . ?
C044 C027 C078 C042 -51.8(4) . . . . ?
C044 C027 C078 C065 126.6(3) . . . . ?
C052 C025 C067 C044 0.5(4) . . . . ?
C053 N21 C084 C100 -91.5(4) . . . . ?
C053 N21 C084 C136 147.6(3) . . . . ?
C053 C009 C016 C062 176.1(3) . . . . ?
C053 C009 C030 C022 -175.0(3) . . . . ?
C054 N14 C080 C118 171.6(3) . . . 10_577 ?
C054 C070 C124 C099 55.1(4) . . . . ?
C054 C089 C108 C099 -55.5(4) . . . . ?
C061 N22 C100 C084 -106.0(3) . . . . ?
C061 N22 C100 C132 138.0(3) . . . . ?
C061 C051 C093 C029 174.3(3) . . . . ?
C064 C027 C044 C067 -6.4(5) . . . . ?
C064 C027 C078 C042 130.9(3) . . . . ?
C064 C027 C078 C065 -50.8(4) . . . . ?
C065 C083 C107 C118 0.1(5) . . . . ?
C067 C025 C052 C064 -4.0(5) . . . . ?
C070 N13 C010 C025 173.5(3) . . . . ?
C070 C054 C089 C108 54.6(4) . . . . ?
C078 C027 C044 C067 176.1(3) . . . . ?
C078 C027 C064 C052 -179.8(3) . . . . ?
C078 C065 C083 C107 178.9(3) . . . . ?
C078 C065 C114 C113 -178.1(3) . . . . ?
C080 N14 C054 C070 -103.8(3) . . . . ?
C080 N14 C054 C089 133.5(3) . . . . ?
C083 C065 C078 C027 134.6(3) . . . . ?
C083 C065 C078 C042 -47.1(5) . . . . ?
C083 C065 C114 C113 3.6(5) . . . . ?
C083 C107 C118 C080 -177.0(3) . . . 8_757 ?
C083 C107 C118 C113 1.8(5) . . . . ?
C084 N21 C053 C009 176.1(3) . . . . ?
C084 C100 C132 C138 57.8(4) . . . . ?
C089 C054 C070 N13 -173.6(3) . . . . ?
C089 C054 C070 C124 -52.4(4) . . . . ?
C093 C051 C061 N22 -167.7(3) . . . . ?
C100 N22 C061 C051 172.3(3) . . . . ?
C100 C084 C136 C1 58.4(4) . . . . ?
C100 C132 C138 C1 -59.6(5) . . . . ?
C108 C099 C124 C070 -57.9(4) . . . . ?
C114 C065 C078 C027 -43.7(4) . . . . ?
C114 C065 C078 C042 134.6(3) . . . . ?
C114 C065 C083 C107 -2.7(5) . . . . ?
C114 C113 C118 C080 177.9(3) . . . 8_757 ?
C114 C113 C118 C107 -1.0(5) . . . . ?
C118 C113 C114 C065 -1.8(6) . . . . ?
C124 C099 C108 C089 56.1(4) . . . . ?
C136 C1 C138 C132 58.0(5) . . . . ?
C136 C084 C100 N22 -172.6(3) . . . . ?
C136 C084 C100 C132 -56.6(4) . . . . ?
C138 C1 C136 C084 -58.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.916 -0.843 -0.601 7450.5 1061.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 -2(2)
2 3(2)

####################################################################### 
# 
# 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_r-0_sq_pl_sq
_database_code_depnum_ccdc_archive 'CCDC 2114993'
loop_
_audit_author_name
_audit_author_address
'lifang bian'
;westlake university
China
;
_audit_update_record             
;
2021-10-10 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C126 H120 N12'
_chemical_formula_sum            'C126 H120 N12'
_chemical_formula_weight         1802.33
_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'

_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      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'z, x, y'
'-z, -x, y'
'z, -x, -y'
'-z, x, -y'
'y, z, x'
'y, -z, -x'
'-y, z, -x'
'-y, -z, x'

_cell_length_a                   25.0321(16)
_cell_length_b                   25.0321(16)
_cell_length_c                   25.0321(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15685(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.32
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.995
_exptl_absorpt_coefficient_mu    0.045
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1726
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            612717
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         1.819
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                5713
_reflns_number_total             9486
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   2(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0951
_refine_ls_restrained_S_all      29.170
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1890P)²+5.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2797
_refine_ls_wR_factor_ref         0.3322
_refine_special_details          
;
 Refined as a 2-component inversion twin.

The solvent masking procedure as implemented in Olex2 
was used to remove the electronic contribution of solvent
molecules from the refinement. Only the atoms used in 
the refinement model are reported in the formula here.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: -1(5)
 2(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C180-C175 = C168_$1-C180 = C175-C155_$2
 1.56 with sigma of 0.01
 C160-C175 = C180-C167_$1
 2.55 with sigma of 0.01
4.a Ternary CH refined with riding coordinates:
 C024(H024), C025(H025), C160(H160), C167(H167)
4.b Secondary CH2 refined with riding coordinates:
 C049(H04A,H04B), C066(H06A,H06B), C079(H07A,H07B), C082(H08A,H08B), C155(H15A,
 H15B), C168(H16A,H16B), C175(H17A,H17B), C180(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C048(H048), C014(H014), C038(H038), C032(H032), C106(H106),
 C162(H162), C111(H111), C040(H040), C095(H095), C107(H107), C108(H108),
 C113(H113), C149(H149), C081(H081), C087(H087), C078(H078), C067(H067),
 C148(H148), C103(H103)
4.d Fitted hexagon refined as free rotating group:
 C015(C048,C014,C012,C038,C032), C034(C106,C162,C099,C111,C040), C113(C149,
 C076,C081,C087,C069), C127(C078,C067,C045,C148,C103)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9892(2) 0.5876(2) 0.9046(2) 0.0779(14) Uani 1 1 d . . . . .
N2 N 1.0483(2) 0.6359(2) 0.8177(2) 0.0827(14) Uani 1 1 d . . . . .
N3 N 0.8631(4) 0.4341(3) 0.6517(4) 0.133(3) Uani 1 1 d . . . . .
N4 N 0.7871(4) 0.4011(3) 0.7322(3) 0.113(2) Uani 1 1 d . . . . .
C009 C 0.9541(3) 0.5828(3) 0.8680(3) 0.0821(17) Uani 1 1 d . . . . .
H009 H 0.964757 0.567006 0.835155 0.099 Uiso 1 1 calc R U . . .
C015 C 0.8793(2) 0.79075(13) 0.6263(2) 0.0867(19) Uani 1 1 d G . . . .
C048 C 0.92572(15) 0.81987(18) 0.6174(2) 0.092(2) Uani 1 1 d G . . . .
H048 H 0.959571 0.802933 0.620174 0.110 Uiso 1 1 calc R U . . .
C014 C 0.92264(15) 0.87376(17) 0.6043(2) 0.0834(18) Uani 1 1 d G . . . .
H014 H 0.954376 0.893658 0.598256 0.100 Uiso 1 1 calc R U . . .
C012 C 0.87311(18) 0.89854(13) 0.60024(19) 0.0810(17) Uani 1 1 d G . . . .
C038 C 0.82668(14) 0.86943(18) 0.6091(2) 0.090(2) Uani 1 1 d G . . . .
H038 H 0.792831 0.886361 0.606338 0.108 Uiso 1 1 calc R U . . .
C032 C 0.82976(16) 0.81553(18) 0.6222(2) 0.096(2) Uani 1 1 d G . . . .
H032 H 0.798025 0.795636 0.628256 0.115 Uiso 1 1 calc R U . . .
C024 C 1.0722(3) 0.6227(3) 0.8690(3) 0.0838(18) Uani 1 1 d . . . . .
H024 H 1.067561 0.653132 0.894399 0.101 Uiso 1 1 calc R U . . .
C025 C 1.0433(3) 0.5716(3) 0.8913(3) 0.0811(18) Uani 1 1 d . . . . .
H025 H 1.041947 0.543823 0.862592 0.097 Uiso 1 1 calc R U . . .
C034 C 0.8207(2) 0.7087(2) 0.56320(18) 0.095(2) Uani 1 1 d G . . . .
C106 C 0.7686(2) 0.6896(3) 0.56187(19) 0.107(2) Uani 1 1 d G . . . .
H106 H 0.755394 0.668431 0.590465 0.129 Uiso 1 1 calc R U . . .
C162 C 0.73578(18) 0.7015(3) 0.5187(2) 0.119(3) Uani 1 1 d G . . . .
H162 H 0.700143 0.688485 0.517777 0.142 Uiso 1 1 calc R U . . .
C099 C 0.7551(2) 0.7325(3) 0.4768(2) 0.116(3) Uani 1 1 d G . . . .
C111 C 0.8072(2) 0.7515(3) 0.47817(19) 0.111(3) Uani 1 1 d G . . . .
H111 H 0.820436 0.772708 0.449575 0.134 Uiso 1 1 calc R U . . .
C040 C 0.84005(17) 0.7396(2) 0.5214(2) 0.099(2) Uani 1 1 d G . . . .
H040 H 0.875689 0.752653 0.522262 0.119 Uiso 1 1 calc R U . . .
C049 C 1.1592(3) 0.5910(3) 0.9093(3) 0.0869(19) Uani 1 1 d . . . . .
H04A H 1.158265 0.618298 0.937851 0.104 Uiso 1 1 calc R U . . .
H04B H 1.197038 0.583725 0.900313 0.104 Uiso 1 1 calc R U . . .
C064 C 0.8827(3) 0.7330(3) 0.6380(3) 0.093(2) Uani 1 1 d . . . . .
C066 C 1.1307(3) 0.6111(4) 0.8612(4) 0.105(2) Uani 1 1 d . . . . .
H06A H 1.134390 0.584343 0.832359 0.125 Uiso 1 1 calc R U . . .
H06B H 1.148461 0.644253 0.849097 0.125 Uiso 1 1 calc R U . . .
C072 C 0.8525(3) 0.6956(3) 0.6114(3) 0.093(2) Uani 1 1 d . . . . .
C079 C 1.0716(3) 0.5496(3) 0.9383(3) 0.095(2) Uani 1 1 d . . . . .
H07A H 1.054363 0.515533 0.948646 0.115 Uiso 1 1 calc R U . . .
H07B H 1.067548 0.574760 0.968476 0.115 Uiso 1 1 calc R U . . .
C082 C 1.1321(3) 0.5392(3) 0.9290(3) 0.097(2) Uani 1 1 d . . . . .
H08A H 1.148978 0.527330 0.962750 0.117 Uiso 1 1 calc R U . . .
H08B H 1.136827 0.510586 0.902101 0.117 Uiso 1 1 calc R U . . .
C095 C 1.0193(4) 0.6777(3) 0.8178(3) 0.097(2) Uani 1 1 d . . . . .
H095 H 1.019017 0.700336 0.848186 0.117 Uiso 1 1 calc R U . . .
C107 C 0.8638(4) 0.4766(3) 0.6820(4) 0.113(3) Uani 1 1 d . . . . .
H107 H 0.868169 0.472133 0.719396 0.135 Uiso 1 1 calc R U . . .
C108 C 0.7180(4) 0.7526(5) 0.4338(4) 0.123(3) Uani 1 1 d . . . . .
H108 H 0.682778 0.738501 0.431699 0.147 Uiso 1 1 calc R U . . .
C113 C 0.9540(2) 0.6739(2) 0.68068(18) 0.109(3) Uani 1 1 d G . . . .
H113 H 0.954912 0.653089 0.648986 0.131 Uiso 1 1 calc R U . . .
C149 C 0.9868(2) 0.6609(2) 0.7235(2) 0.109(3) Uani 1 1 d G . . . .
H149 H 1.010262 0.631163 0.721056 0.131 Uiso 1 1 calc R U . . .
C076 C 0.9854(2) 0.6914(2) 0.76986(19) 0.100(2) Uani 1 1 d G . . . .
C081 C 0.9512(2) 0.7350(2) 0.77342(17) 0.100(2) Uani 1 1 d G . . . .
H081 H 0.950193 0.755826 0.805117 0.120 Uiso 1 1 calc R U . . .
C087 C 0.9183(2) 0.74800(19) 0.7306(2) 0.104(2) Uani 1 1 d G . . . .
H087 H 0.894843 0.777753 0.733047 0.124 Uiso 1 1 calc R U . . .
C069 C 0.9197(2) 0.7175(2) 0.68424(17) 0.091(2) Uani 1 1 d G . . . .
C127 C 0.8581(3) 0.53123(16) 0.6607(2) 0.108(3) Uani 1 1 d G . . . .
C078 C 0.8406(3) 0.5701(2) 0.69628(18) 0.103(2) Uani 1 1 d G . . . .
H078 H 0.830671 0.560388 0.731596 0.124 Uiso 1 1 calc R U . . .
C067 C 0.8377(3) 0.62317(19) 0.6802(2) 0.105(2) Uani 1 1 d G . . . .
H067 H 0.825766 0.649735 0.704550 0.126 Uiso 1 1 calc R U . . .
C045 C 0.8523(3) 0.63738(18) 0.6285(2) 0.103(2) Uani 1 1 d G . . . .
C148 C 0.8697(3) 0.5985(3) 0.59294(17) 0.115(3) Uani 1 1 d G . . . .
H148 H 0.879668 0.608222 0.557627 0.137 Uiso 1 1 calc R U . . .
C103 C 0.8726(3) 0.5454(2) 0.6090(2) 0.123(3) Uani 1 1 d G . . . .
H103 H 0.884574 0.518874 0.584671 0.148 Uiso 1 1 calc R U . . .
C155 C 0.8125(5) 0.3098(4) 0.7170(5) 0.130(3) Uani 1 1 d . . . . .
H15A H 0.829938 0.312256 0.752467 0.156 Uiso 1 1 calc R U . . .
H15B H 0.775443 0.297321 0.722924 0.156 Uiso 1 1 calc R U . . .
C160 C 0.8104(5) 0.3652(4) 0.6929(5) 0.128(3) Uani 1 1 d D . . . .
H160 H 0.787684 0.364758 0.660077 0.153 Uiso 1 1 calc R U . . .
C167 C 0.8625(6) 0.3828(4) 0.6798(5) 0.131(4) Uani 1 1 d . . . . .
H167 H 0.882418 0.387679 0.714092 0.157 Uiso 1 1 calc R U . . .
C168 C 0.8948(6) 0.3418(5) 0.6450(6) 0.157(5) Uani 1 1 d . . . . .
H16A H 0.878908 0.340111 0.608768 0.189 Uiso 1 1 calc R U . . .
H16B H 0.932091 0.354311 0.641327 0.189 Uiso 1 1 calc R U . . .
C175 C 0.8413(5) 0.2685(4) 0.6847(5) 0.142(4) Uani 1 1 d D . . . .
H17A H 0.819895 0.259152 0.652846 0.171 Uiso 1 1 calc R U . . .
H17B H 0.846414 0.235788 0.706299 0.171 Uiso 1 1 calc R U . . .
C180 C 0.8947(5) 0.2900(5) 0.6677(6) 0.153(5) Uani 1 1 d D . . . .
H18A H 0.918547 0.290338 0.699188 0.184 Uiso 1 1 calc R U . . .
H18B H 0.910252 0.264964 0.641321 0.184 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 C009 1.275(9) . ?
N1 C025 1.449(9) . ?
N2 C024 1.454(9) . ?
N2 C095 1.272(10) . ?
N3 C107 1.307(11) . ?
N3 C167 1.466(14) . ?
N4 C108 1.243(13) 9 ?
N4 C160 1.453(13) . ?
C009 H009 0.9500 . ?
C009 C012 1.464(15) 9 ?
C015 C048 1.3900 . ?
C015 C032 1.3900 . ?
C015 C064 1.479(9) . ?
C048 H048 0.9500 . ?
C048 C014 1.3900 . ?
C014 H014 0.9500 . ?
C014 C012 1.3900 . ?
C012 C038 1.3900 . ?
C038 H038 0.9500 . ?
C038 C032 1.3900 . ?
C032 H032 0.9500 . ?
C024 H024 1.0000 . ?
C024 C025 1.571(10) . ?
C024 C066 1.505(12) . ?
C025 H025 1.0000 . ?
C025 C079 1.481(10) . ?
C034 C106 1.3900 . ?
C034 C040 1.3900 . ?
C034 C072 1.483(8) . ?
C106 H106 0.9500 . ?
C106 C162 1.3900 . ?
C162 H162 0.9500 . ?
C162 C099 1.3900 . ?
C099 C111 1.3900 . ?
C099 C108 1.509(11) . ?
C111 H111 0.9500 . ?
C111 C040 1.3900 . ?
C040 H040 0.9500 . ?
C049 H04A 0.9900 . ?
C049 H04B 0.9900 . ?
C049 C066 1.487(11) . ?
C049 C082 1.543(11) . ?
C064 C072 1.375(11) . ?
C064 C069 1.531(8) . ?
C066 H06A 0.9900 . ?
C066 H06B 0.9900 . ?
C072 C045 1.518(9) . ?
C079 H07A 0.9900 . ?
C079 H07B 0.9900 . ?
C079 C082 1.554(12) . ?
C082 H08A 0.9900 . ?
C082 H08B 0.9900 . ?
C095 H095 0.9500 . ?
C095 C076 1.509(8) . ?
C107 H107 0.9500 . ?
C107 C127 1.474(10) . ?
C108 H108 0.9500 . ?
C113 H113 0.9500 . ?
C113 C149 1.3900 . ?
C113 C069 1.3900 . ?
C149 H149 0.9500 . ?
C149 C076 1.3900 . ?
C076 C081 1.3900 . ?
C081 H081 0.9500 . ?
C081 C087 1.3900 . ?
C087 H087 0.9500 . ?
C087 C069 1.3900 . ?
C127 C078 1.3900 . ?
C127 C103 1.3900 . ?
C078 H078 0.9500 . ?
C078 C067 1.3900 . ?
C067 H067 0.9500 . ?
C067 C045 1.3900 . ?
C045 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C103 1.3900 . ?
C103 H103 0.9500 . ?
C155 H15A 0.9900 . ?
C155 H15B 0.9900 . ?
C155 C160 1.515(14) . ?
C155 C175 1.497(14) . ?
C160 H160 1.0000 . ?
C160 C167 1.414(17) . ?
C167 H167 1.0000 . ?
C167 C168 1.572(16) . ?
C168 H16A 0.9900 . ?
C168 H16B 0.9900 . ?
C168 C180 1.414(18) . ?
C175 H17A 0.9900 . ?
C175 H17B 0.9900 . ?
C175 C180 1.502(11) . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?

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
C009 N1 C025 116.9(6) . . ?
C095 N2 C024 114.9(7) . . ?
C107 N3 C167 115.8(9) . . ?
C108 N4 C160 119.4(9) 9 . ?
N1 C009 H009 117.8 . . ?
N1 C009 C012 124.3(11) . 9 ?
C012 C009 H009 117.8 9 . ?
C048 C015 C032 120.0 . . ?
C048 C015 C064 119.7(4) . . ?
C032 C015 C064 120.2(4) . . ?
C015 C048 H048 120.0 . . ?
C015 C048 C014 120.0 . . ?
C014 C048 H048 120.0 . . ?
C048 C014 H014 120.0 . . ?
C012 C014 C048 120.0 . . ?
C012 C014 H014 120.0 . . ?
C014 C012 C009 121.7(4) . 5 ?
C014 C012 C038 120.0 . . ?
C038 C012 C009 118.2(4) . 5 ?
C012 C038 H038 120.0 . . ?
C012 C038 C032 120.0 . . ?
C032 C038 H038 120.0 . . ?
C015 C032 H032 120.0 . . ?
C038 C032 C015 120.0 . . ?
C038 C032 H032 120.0 . . ?
N2 C024 H024 109.9 . . ?
N2 C024 C025 108.0(6) . . ?
N2 C024 C066 109.3(6) . . ?
C025 C024 H024 109.9 . . ?
C066 C024 H024 109.9 . . ?
C066 C024 C025 109.7(6) . . ?
N1 C025 C024 106.7(5) . . ?
N1 C025 H025 109.0 . . ?
N1 C025 C079 111.5(6) . . ?
C024 C025 H025 109.0 . . ?
C079 C025 C024 111.4(6) . . ?
C079 C025 H025 109.0 . . ?
C106 C034 C040 120.0 . . ?
C106 C034 C072 116.6(5) . . ?
C040 C034 C072 123.4(5) . . ?
C034 C106 H106 120.0 . . ?
C162 C106 C034 120.0 . . ?
C162 C106 H106 120.0 . . ?
C106 C162 H162 120.0 . . ?
C106 C162 C099 120.0 . . ?
C099 C162 H162 120.0 . . ?
C162 C099 C108 120.6(6) . . ?
C111 C099 C162 120.0 . . ?
C111 C099 C108 118.8(6) . . ?
C099 C111 H111 120.0 . . ?
C040 C111 C099 120.0 . . ?
C040 C111 H111 120.0 . . ?
C034 C040 H040 120.0 . . ?
C111 C040 C034 120.0 . . ?
C111 C040 H040 120.0 . . ?
H04A C049 H04B 108.2 . . ?
C066 C049 H04A 109.8 . . ?
C066 C049 H04B 109.8 . . ?
C066 C049 C082 109.4(7) . . ?
C082 C049 H04A 109.8 . . ?
C082 C049 H04B 109.8 . . ?
C015 C064 C069 115.7(6) . . ?
C072 C064 C015 122.6(7) . . ?
C072 C064 C069 121.7(7) . . ?
C024 C066 H06A 108.4 . . ?
C024 C066 H06B 108.4 . . ?
C049 C066 C024 115.4(7) . . ?
C049 C066 H06A 108.4 . . ?
C049 C066 H06B 108.4 . . ?
H06A C066 H06B 107.5 . . ?
C034 C072 C045 116.1(6) . . ?
C064 C072 C034 122.6(7) . . ?
C064 C072 C045 121.3(7) . . ?
C025 C079 H07A 108.7 . . ?
C025 C079 H07B 108.7 . . ?
C025 C079 C082 114.3(7) . . ?
H07A C079 H07B 107.6 . . ?
C082 C079 H07A 108.7 . . ?
C082 C079 H07B 108.7 . . ?
C049 C082 C079 109.6(7) . . ?
C049 C082 H08A 109.8 . . ?
C049 C082 H08B 109.8 . . ?
C079 C082 H08A 109.8 . . ?
C079 C082 H08B 109.8 . . ?
H08A C082 H08B 108.2 . . ?
N2 C095 H095 119.8 . . ?
N2 C095 C076 120.5(7) . . ?
C076 C095 H095 119.8 . . ?
N3 C107 H107 118.5 . . ?
N3 C107 C127 122.9(9) . . ?
C127 C107 H107 118.5 . . ?
N4 C108 C099 121.7(9) 5 . ?
N4 C108 H108 119.2 5 . ?
C099 C108 H108 119.2 . . ?
C149 C113 H113 120.0 . . ?
C149 C113 C069 120.0 . . ?
C069 C113 H113 120.0 . . ?
C113 C149 H149 120.0 . . ?
C076 C149 C113 120.0 . . ?
C076 C149 H149 120.0 . . ?
C149 C076 C095 121.6(5) . . ?
C081 C076 C095 118.4(5) . . ?
C081 C076 C149 120.0 . . ?
C076 C081 H081 120.0 . . ?
C076 C081 C087 120.0 . . ?
C087 C081 H081 120.0 . . ?
C081 C087 H087 120.0 . . ?
C069 C087 C081 120.0 . . ?
C069 C087 H087 120.0 . . ?
C113 C069 C064 121.5(5) . . ?
C087 C069 C064 118.5(5) . . ?
C087 C069 C113 120.0 . . ?
C078 C127 C107 116.6(5) . . ?
C078 C127 C103 120.0 . . ?
C103 C127 C107 123.3(5) . . ?
C127 C078 H078 120.0 . . ?
C127 C078 C067 120.0 . . ?
C067 C078 H078 120.0 . . ?
C078 C067 H067 120.0 . . ?
C045 C067 C078 120.0 . . ?
C045 C067 H067 120.0 . . ?
C067 C045 C072 120.6(5) . . ?
C067 C045 C148 120.0 . . ?
C148 C045 C072 119.3(5) . . ?
C045 C148 H148 120.0 . . ?
C045 C148 C103 120.0 . . ?
C103 C148 H148 120.0 . . ?
C127 C103 H103 120.0 . . ?
C148 C103 C127 120.0 . . ?
C148 C103 H103 120.0 . . ?
H15A C155 H15B 107.4 . . ?
C160 C155 H15A 108.4 . . ?
C160 C155 H15B 108.4 . . ?
C175 C155 H15A 108.4 . . ?
C175 C155 H15B 108.4 . . ?
C175 C155 C160 115.7(9) . . ?
N4 C160 C155 108.2(9) . . ?
N4 C160 H160 109.7 . . ?
C155 C160 H160 109.7 . . ?
C167 C160 N4 109.5(9) . . ?
C167 C160 C155 110.1(10) . . ?
C167 C160 H160 109.7 . . ?
N3 C167 H167 107.4 . . ?
N3 C167 C168 107.5(10) . . ?
C160 C167 N3 113.2(11) . . ?
C160 C167 H167 107.4 . . ?
C160 C167 C168 113.6(9) . . ?
C168 C167 H167 107.4 . . ?
C167 C168 H16A 109.2 . . ?
C167 C168 H16B 109.2 . . ?
H16A C168 H16B 107.9 . . ?
C180 C168 C167 112.0(11) . . ?
C180 C168 H16A 109.2 . . ?
C180 C168 H16B 109.2 . . ?
C155 C175 H17A 109.8 . . ?
C155 C175 H17B 109.8 . . ?
C155 C175 C180 109.6(9) . . ?
H17A C175 H17B 108.2 . . ?
C180 C175 H17A 109.8 . . ?
C180 C175 H17B 109.8 . . ?
C168 C180 C175 116.3(11) . . ?
C168 C180 H18A 108.2 . . ?
C168 C180 H18B 108.2 . . ?
C175 C180 H18A 108.2 . . ?
C175 C180 H18B 108.2 . . ?
H18A C180 H18B 107.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C025 C079 C082 -171.7(6) . . . . ?
N2 C024 C025 N1 -68.6(7) . . . . ?
N2 C024 C025 C079 169.5(6) . . . . ?
N2 C024 C066 C049 -173.4(7) . . . . ?
N2 C095 C076 C149 -3.5(10) . . . . ?
N2 C095 C076 C081 174.8(6) . . . . ?
N3 C107 C127 C078 157.7(9) . . . . ?
N3 C107 C127 C103 -26.8(13) . . . . ?
N3 C167 C168 C180 -177.5(11) . . . . ?
N4 C160 C167 N3 -66.6(12) . . . . ?
N4 C160 C167 C168 170.5(10) . . . . ?
C009 N1 C025 C024 90.5(7) . . . . ?
C009 N1 C025 C079 -147.7(7) . . . . ?
C009 C012 C038 C032 175.6(5) 5 . . . ?
C015 C048 C014 C012 0.0 . . . . ?
C015 C064 C072 C034 10.2(12) . . . . ?
C015 C064 C072 C045 -173.0(6) . . . . ?
C015 C064 C069 C113 -137.2(5) . . . . ?
C015 C064 C069 C087 43.0(8) . . . . ?
C048 C015 C032 C038 0.0 . . . . ?
C048 C015 C064 C072 -130.2(7) . . . . ?
C048 C015 C064 C069 53.5(7) . . . . ?
C048 C014 C012 C009 -175.5(5) . . . 5 ?
C048 C014 C012 C038 0.0 . . . . ?
C014 C012 C038 C032 0.0 . . . . ?
C012 C038 C032 C015 0.0 . . . . ?
C032 C015 C048 C014 0.0 . . . . ?
C032 C015 C064 C072 47.4(9) . . . . ?
C032 C015 C064 C069 -128.9(5) . . . . ?
C024 N2 C095 C076 -170.7(6) . . . . ?
C024 C025 C079 C082 -52.6(9) . . . . ?
C025 N1 C009 C012 -175.7(12) . . . 9 ?
C025 C024 C066 C049 -55.1(9) . . . . ?
C025 C079 C082 C049 54.9(9) . . . . ?
C034 C106 C162 C099 0.0 . . . . ?
C034 C072 C045 C067 -125.6(6) . . . . ?
C034 C072 C045 C148 58.2(8) . . . . ?
C106 C034 C040 C111 0.0 . . . . ?
C106 C034 C072 C064 -133.7(7) . . . . ?
C106 C034 C072 C045 49.3(8) . . . . ?
C106 C162 C099 C111 0.0 . . . . ?
C106 C162 C099 C108 -170.9(8) . . . . ?
C162 C099 C111 C040 0.0 . . . . ?
C162 C099 C108 N4 168.1(8) . . . 5 ?
C099 C111 C040 C034 0.0 . . . . ?
C111 C099 C108 N4 -2.9(13) . . . 5 ?
C040 C034 C106 C162 0.0 . . . . ?
C040 C034 C072 C064 44.4(10) . . . . ?
C040 C034 C072 C045 -132.6(6) . . . . ?
C064 C015 C048 C014 177.6(5) . . . . ?
C064 C015 C032 C038 -177.6(5) . . . . ?
C064 C072 C045 C067 57.4(9) . . . . ?
C064 C072 C045 C148 -118.9(7) . . . . ?
C066 C024 C025 N1 172.3(6) . . . . ?
C066 C024 C025 C079 50.4(8) . . . . ?
C066 C049 C082 C079 -54.5(9) . . . . ?
C072 C034 C106 C162 178.2(6) . . . . ?
C072 C034 C040 C111 -178.0(7) . . . . ?
C072 C064 C069 C113 46.4(9) . . . . ?
C072 C064 C069 C087 -133.4(7) . . . . ?
C072 C045 C148 C103 176.3(6) . . . . ?
C082 C049 C066 C024 58.2(9) . . . . ?
C095 N2 C024 C025 108.6(7) . . . . ?
C095 N2 C024 C066 -132.0(7) . . . . ?
C095 C076 C081 C087 -178.3(6) . . . . ?
C107 N3 C167 C160 87.2(12) . . . . ?
C107 N3 C167 C168 -146.6(11) . . . . ?
C107 C127 C078 C067 175.6(7) . . . . ?
C107 C127 C103 C148 -175.3(8) . . . . ?
C108 N4 C160 C155 -135.4(11) 9 . . . ?
C108 N4 C160 C167 104.5(12) 9 . . . ?
C108 C099 C111 C040 171.1(7) . . . . ?
C113 C149 C076 C095 178.2(6) . . . . ?
C113 C149 C076 C081 0.0 . . . . ?
C149 C113 C069 C064 -179.8(6) . . . . ?
C149 C113 C069 C087 0.0 . . . . ?
C149 C076 C081 C087 0.0 . . . . ?
C076 C081 C087 C069 0.0 . . . . ?
C081 C087 C069 C064 179.8(6) . . . . ?
C081 C087 C069 C113 0.0 . . . . ?
C069 C064 C072 C034 -173.7(6) . . . . ?
C069 C064 C072 C045 3.1(12) . . . . ?
C069 C113 C149 C076 0.0 . . . . ?
C127 C078 C067 C045 0.0 . . . . ?
C078 C127 C103 C148 0.0 . . . . ?
C078 C067 C045 C072 -176.2(7) . . . . ?
C078 C067 C045 C148 0.0 . . . . ?
C067 C045 C148 C103 0.0 . . . . ?
C045 C148 C103 C127 0.0 . . . . ?
C103 C127 C078 C067 0.0 . . . . ?
C155 C160 C167 N3 174.6(8) . . . . ?
C155 C160 C167 C168 51.7(14) . . . . ?
C155 C175 C180 C168 -48.2(16) . . . . ?
C160 C155 C175 C180 49.1(16) . . . . ?
C160 C167 C168 C180 -51.5(16) . . . . ?
C167 N3 C107 C127 -172.6(10) . . . . ?
C167 C168 C180 C175 48.8(17) . . . . ?
C175 C155 C160 N4 -173.0(10) . . . . ?
C175 C155 C160 C167 -53.3(14) . . . . ?

