# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

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

data_r20210127a
_database_code_depnum_ccdc_archive 'CCDC 2237822'
loop_
_audit_author_name
_audit_author_address
'Di Tian'
;Tianjin University
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2021-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'c-TAPP-DPA microrod'
_chemical_formula_moiety         '4(C H2 Cl2), C62 H60 N6'
_chemical_formula_sum            'C66 H68 Cl8 N6'
_chemical_formula_weight         1228.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 '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      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                   9.9202(6)
_cell_length_b                   12.9263(9)
_cell_length_c                   13.4432(10)
_cell_angle_alpha                105.074(6)
_cell_angle_beta                 93.826(5)
_cell_angle_gamma                110.107(6)
_cell_volume                     1539.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6752
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.1190
_cell_measurement_theta_min      1.9710
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14180
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.760
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  60.00   1.00   20.00    --  -30.00  45.00   0.00  180
  2  ω   -120.00  60.00   1.00   20.00    --  -30.00  45.00  90.00  180
  3  ω   -120.00  60.00   1.00   20.00    --  -30.00  45.00 180.00  180
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0122087000
_diffrn_orient_matrix_UB_12      -0.0512435000
_diffrn_orient_matrix_UB_13      -0.0409850000
_diffrn_orient_matrix_UB_21      0.0074383000
_diffrn_orient_matrix_UB_22      0.0313971000
_diffrn_orient_matrix_UB_23      -0.0367692000
_diffrn_orient_matrix_UB_31      0.0759623000
_diffrn_orient_matrix_UB_32      0.0120689000
_diffrn_orient_matrix_UB_33      0.0067328000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4207
_reflns_number_total             6239
_reflns_odcompleteness_completeness 99.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.896
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.047
_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)+(0.0787P)²+1.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-C32 = Cl2A-C32A = Cl1-C32 = Cl1A-C32A
 1.78 with sigma of 0.005
 Cl2-Cl1 = Cl2A-Cl1A
 2.89 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C32 \\sim Cl1 \\sim Cl2 \\sim C32A \\sim Cl1A \\sim Cl2A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C32A)
\\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(Cl2A)=Sof(C32A)=Sof(H32C)=Sof(H32D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(Cl2)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C32A(H32C,H32D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C22(H22)
5.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_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
Cl1 Cl 0.7017(6) 0.6872(8) 0.2309(5) 0.0529(13) Uani 0.639(16) 1 d D U P A 1
C32 C 0.5454(7) 0.7079(6) 0.2745(5) 0.0382(17) Uani 0.639(16) 1 d D U P A 1
H32A H 0.496940 0.731593 0.222569 0.046 Uiso 0.639(16) 1 calc R . P A 1
H32B H 0.476000 0.633691 0.279016 0.046 Uiso 0.639(16) 1 calc R . P A 1
Cl2 Cl 0.5870(5) 0.8114(5) 0.3953(5) 0.0850(17) Uani 0.639(16) 1 d D U P A 1
Cl2A Cl 0.6216(14) 0.7904(8) 0.4160(5) 0.077(3) Uani 0.361(16) 1 d D U P A 2
Cl3 Cl 0.50829(12) -0.04080(11) 0.64174(8) 0.0595(4) Uani 1 1 d . . . . .
Cl4 Cl 0.52085(13) 0.06485(11) 0.86433(9) 0.0642(4) Uani 1 1 d . . . . .
C33 C 0.6112(5) 0.0187(5) 0.7653(3) 0.0589(12) Uani 1 1 d . . . . .
H33A H 0.698224 0.085461 0.765085 0.071 Uiso 1 1 calc R . . . .
H33B H 0.645552 -0.039293 0.781888 0.071 Uiso 1 1 calc R . . . .
N1 N 0.8644(3) 0.1859(2) 0.20318(19) 0.0214(6) Uani 1 1 d . . . . .
N2 N 0.4262(3) 0.4244(2) 0.28100(18) 0.0184(5) Uani 1 1 d . . . . .
N3 N 0.7039(3) 0.4382(2) 0.60136(18) 0.0174(5) Uani 1 1 d . . . . .
C1 C 0.8935(3) 0.1979(3) 0.1034(2) 0.0197(6) Uani 1 1 d . . . . .
C2 C 0.9104(3) 0.2995(3) 0.0782(2) 0.0228(7) Uani 1 1 d . . . . .
H2 H 0.901489 0.362967 0.128056 0.027 Uiso 1 1 calc R . . . .
C3 C 0.9402(4) 0.3079(3) -0.0194(3) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.948699 0.376293 -0.036768 0.033 Uiso 1 1 calc R . . . .
C4 C 0.9577(4) 0.2165(3) -0.0924(3) 0.0305(8) Uani 1 1 d . . . . .
H4 H 0.980209 0.222964 -0.158612 0.037 Uiso 1 1 calc R . . . .
C5 C 0.9418(4) 0.1166(3) -0.0669(2) 0.0292(8) Uani 1 1 d . . . . .
H5 H 0.954082 0.054152 -0.115946 0.035 Uiso 1 1 calc R . . . .
C6 C 0.9083(3) 0.1062(3) 0.0294(2) 0.0245(7) Uani 1 1 d . . . . .
H6 H 0.895197 0.036173 0.045014 0.029 Uiso 1 1 calc R . . . .
C7 C 0.9531(3) 0.1417(3) 0.2561(2) 0.0202(7) Uani 1 1 d . . . . .
C8 C 1.1033(3) 0.2008(3) 0.2813(2) 0.0254(7) Uani 1 1 d . . . . .
H8 H 1.148421 0.268137 0.261093 0.030 Uiso 1 1 calc R . . . .
C9 C 1.1863(4) 0.1599(3) 0.3364(3) 0.0302(8) Uani 1 1 d . . . . .
H9 H 1.289101 0.199282 0.353337 0.036 Uiso 1 1 calc R . . . .
C10 C 1.1212(4) 0.0622(3) 0.3671(3) 0.0305(8) Uani 1 1 d . . . . .
H10 H 1.179280 0.035151 0.404868 0.037 Uiso 1 1 calc R . . . .
C11 C 0.9724(4) 0.0046(3) 0.3428(3) 0.0295(8) Uani 1 1 d . . . . .
H11 H 0.927429 -0.061725 0.364361 0.035 Uiso 1 1 calc R . . . .
C12 C 0.8874(4) 0.0438(3) 0.2863(2) 0.0256(7) Uani 1 1 d . . . . .
H12 H 0.784750 0.003497 0.268670 0.031 Uiso 1 1 calc R . . . .
C13 C 0.7848(3) 0.2432(2) 0.2621(2) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.6725(3) 0.2634(3) 0.2128(2) 0.0197(6) Uani 1 1 d . . . . .
H14 H 0.645356 0.233370 0.138909 0.024 Uiso 1 1 calc R . . . .
C15 C 0.5987(3) 0.3270(2) 0.2699(2) 0.0166(6) Uani 1 1 d . . . . .
C16 C 0.4873(3) 0.3604(2) 0.2237(2) 0.0172(6) Uani 1 1 d . . . . .
C17 C 0.4622(3) 0.4606(2) 0.3889(2) 0.0167(6) Uani 1 1 d . . . . .
C18 C 0.5660(3) 0.4319(2) 0.4411(2) 0.0167(6) Uani 1 1 d . . . . .
C19 C 0.6053(3) 0.4696(2) 0.5516(2) 0.0167(6) Uani 1 1 d . . . . .
C20 C 0.7684(3) 0.3748(2) 0.5477(2) 0.0175(6) Uani 1 1 d . . . . .
C21 C 0.7413(3) 0.3364(2) 0.4332(2) 0.0175(6) Uani 1 1 d . . . . .
C22 C 0.8168(3) 0.2782(2) 0.3717(2) 0.0196(6) Uani 1 1 d . . . . .
H22 H 0.891443 0.262013 0.404963 0.023 Uiso 1 1 calc R . . . .
C23 C 0.6347(3) 0.3639(2) 0.3811(2) 0.0169(6) Uani 1 1 d . . . . .
C24 C 0.4351(3) 0.3251(3) 0.1045(2) 0.0209(7) Uani 1 1 d . . . . .
C25 C 0.3575(3) 0.1929(3) 0.0614(2) 0.0251(7) Uani 1 1 d . . . . .
H25A H 0.426398 0.156221 0.072461 0.038 Uiso 1 1 calc GR . . . .
H25B H 0.321021 0.171039 -0.013652 0.038 Uiso 1 1 calc GR . . . .
H25C H 0.275745 0.167382 0.097806 0.038 Uiso 1 1 calc GR . . . .
C26 C 0.5625(4) 0.3698(3) 0.0464(2) 0.0269(7) Uani 1 1 d . . . . .
H26A H 0.616503 0.452636 0.080337 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.523423 0.357000 -0.026598 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.627923 0.328094 0.048669 0.040 Uiso 1 1 calc GR . . . .
C27 C 0.3238(4) 0.3787(3) 0.0825(2) 0.0271(7) Uani 1 1 d . . . . .
H27A H 0.238399 0.348709 0.114312 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.293803 0.358515 0.006785 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.368531 0.462926 0.112371 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.8737(3) 0.3438(3) 0.6130(2) 0.0199(6) Uani 1 1 d . . . . .
C29 C 1.0331(4) 0.4050(3) 0.6004(3) 0.0308(8) Uani 1 1 d . . . . .
H29A H 1.041402 0.382999 0.526261 0.046 Uiso 1 1 calc GR . . . .
H29B H 1.097989 0.381723 0.640071 0.046 Uiso 1 1 calc GR . . . .
H29C H 1.060619 0.488895 0.626814 0.046 Uiso 1 1 calc GR . . . .
C30 C 0.8311(4) 0.2114(3) 0.5843(3) 0.0285(8) Uani 1 1 d . . . . .
H30A H 0.728451 0.174766 0.589327 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.892112 0.193879 0.632805 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.845864 0.181792 0.512734 0.043 Uiso 1 1 calc GR . . . .
C31 C 0.8666(4) 0.3869(3) 0.7296(2) 0.0320(8) Uani 1 1 d . . . . .
H31A H 0.885987 0.469848 0.749692 0.048 Uiso 1 1 calc GR . . . .
H31B H 0.939847 0.373086 0.771238 0.048 Uiso 1 1 calc GR . . . .
H31C H 0.769413 0.345238 0.742174 0.048 Uiso 1 1 calc GR . . . .
C32A C 0.5647(16) 0.6846(14) 0.2938(9) 0.064(4) Uani 0.361(16) 1 d D U P A 2
H32C H 0.478800 0.688981 0.255881 0.076 Uiso 0.361(16) 1 calc R . P A 2
H32D H 0.535731 0.606994 0.303590 0.076 Uiso 0.361(16) 1 calc R . P A 2
Cl1A Cl 0.7071(14) 0.7049(13) 0.2194(9) 0.060(3) Uani 0.361(16) 1 d D U P A 2


_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
Cl1 C32 1.773(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 Cl2 1.731(4) . ?
Cl2A C32A 1.751(5) . ?
Cl3 C33 1.721(5) . ?
Cl4 C33 1.745(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
N1 C1 1.426(4) . ?
N1 C7 1.443(4) . ?
N1 C13 1.406(3) . ?
N2 C16 1.311(3) . ?
N2 C17 1.383(4) . ?
N3 C19 1.377(4) . ?
N3 C20 1.310(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 C12 1.389(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 C22 1.404(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(4) . ?
C15 C16 1.474(4) . ?
C15 C23 1.425(4) . ?
C16 C24 1.546(4) . ?
C17 C18 1.411(4) . ?
C17 C19 1.420(4) 2_666 ?
C18 C19 1.418(4) . ?
C18 C23 1.415(4) . ?
C20 C21 1.465(4) . ?
C20 C28 1.540(4) . ?
C21 C22 1.398(4) . ?
C21 C23 1.423(4) . ?
C22 H22 0.9500 . ?
C24 C25 1.539(4) . ?
C24 C26 1.550(4) . ?
C24 C27 1.541(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.549(4) . ?
C28 C30 1.547(4) . ?
C28 C31 1.535(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A Cl1A 1.771(5) . ?

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
Cl1 C32 H32A 109.1 . . ?
Cl1 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
Cl2 C32 Cl1 112.6(4) . . ?
Cl2 C32 H32A 109.1 . . ?
Cl2 C32 H32B 109.1 . . ?
Cl3 C33 Cl4 115.0(3) . . ?
Cl3 C33 H33A 108.5 . . ?
Cl3 C33 H33B 108.5 . . ?
Cl4 C33 H33A 108.5 . . ?
Cl4 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C1 N1 C7 117.2(2) . . ?
C13 N1 C1 122.1(2) . . ?
C13 N1 C7 118.3(2) . . ?
C16 N2 C17 120.4(2) . . ?
C20 N3 C19 120.9(2) . . ?
C2 C1 N1 122.1(3) . . ?
C6 C1 N1 119.0(3) . . ?
C6 C1 C2 118.9(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 119.7(3) . . ?
C12 C7 N1 119.8(3) . . ?
C12 C7 C8 120.4(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 119.9(3) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 N1 120.7(3) . . ?
C14 C13 C22 119.6(2) . . ?
C22 C13 N1 119.7(3) . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C16 124.9(3) . . ?
C14 C15 C23 118.0(3) . . ?
C23 C15 C16 117.0(2) . . ?
N2 C16 C15 122.2(3) . . ?
N2 C16 C24 114.8(2) . . ?
C15 C16 C24 123.0(2) . . ?
N2 C17 C18 121.9(2) . . ?
N2 C17 C19 118.9(2) . 2_666 ?
C18 C17 C19 119.3(3) . 2_666 ?
C17 C18 C19 122.5(2) . . ?
C17 C18 C23 118.9(3) . . ?
C23 C18 C19 118.6(3) . . ?
N3 C19 C17 120.0(2) . 2_666 ?
N3 C19 C18 121.7(2) . . ?
C18 C19 C17 118.3(3) . 2_666 ?
N3 C20 C21 121.8(3) . . ?
N3 C20 C28 115.6(2) . . ?
C21 C20 C28 122.6(2) . . ?
C22 C21 C20 124.4(3) . . ?
C22 C21 C23 117.9(3) . . ?
C23 C21 C20 117.7(2) . . ?
C13 C22 H22 119.3 . . ?
C21 C22 C13 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C18 C23 C15 119.5(3) . . ?
C18 C23 C21 119.2(3) . . ?
C21 C23 C15 121.3(2) . . ?
C16 C24 C26 111.8(2) . . ?
C25 C24 C16 109.7(2) . . ?
C25 C24 C26 111.2(2) . . ?
C25 C24 C27 107.5(3) . . ?
C27 C24 C16 109.7(2) . . ?
C27 C24 C26 106.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 C29 110.6(2) . . ?
C20 C28 C30 111.2(2) . . ?
C30 C28 C29 111.3(3) . . ?
C31 C28 C20 109.8(2) . . ?
C31 C28 C29 106.7(3) . . ?
C31 C28 C30 107.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl2A C32A H32C 109.6 . . ?
Cl2A C32A H32D 109.6 . . ?
Cl2A C32A Cl1A 110.3(5) . . ?
H32C C32A H32D 108.1 . . ?
Cl1A C32A H32C 109.6 . . ?
Cl1A C32A H32D 109.6 . . ?

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 C1 C2 C3 179.3(3) . . . . ?
N1 C1 C6 C5 -177.6(3) . . . . ?
N1 C7 C8 C9 177.1(3) . . . . ?
N1 C7 C12 C11 -176.4(3) . . . . ?
N1 C13 C14 C15 -175.6(3) . . . . ?
N1 C13 C22 C21 179.3(3) . . . . ?
N2 C16 C24 C25 -116.2(3) . . . . ?
N2 C16 C24 C26 119.9(3) . . . . ?
N2 C16 C24 C27 1.6(4) . . . . ?
N2 C17 C18 C19 179.2(3) . . . . ?
N2 C17 C18 C23 -0.2(4) . . . . ?
N3 C20 C21 C22 173.6(3) . . . . ?
N3 C20 C21 C23 -4.0(4) . . . . ?
N3 C20 C28 C29 -112.1(3) . . . . ?
N3 C20 C28 C30 123.6(3) . . . . ?
N3 C20 C28 C31 5.5(4) . . . . ?
C1 N1 C7 C8 59.9(4) . . . . ?
C1 N1 C7 C12 -123.5(3) . . . . ?
C1 N1 C13 C14 33.2(4) . . . . ?
C1 N1 C13 C22 -148.1(3) . . . . ?
C1 C2 C3 C4 -1.8(5) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 -1.6(5) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
C7 N1 C1 C2 -131.2(3) . . . . ?
C7 N1 C1 C6 47.6(4) . . . . ?
C7 N1 C13 C14 -164.8(3) . . . . ?
C7 N1 C13 C22 13.9(4) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 C11 0.1(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 C7 -0.8(5) . . . . ?
C12 C7 C8 C9 0.5(4) . . . . ?
C13 N1 C1 C2 31.1(4) . . . . ?
C13 N1 C1 C6 -150.1(3) . . . . ?
C13 N1 C7 C8 -103.1(3) . . . . ?
C13 N1 C7 C12 73.6(4) . . . . ?
C13 C14 C15 C16 174.7(3) . . . . ?
C13 C14 C15 C23 -4.4(4) . . . . ?
C14 C13 C22 C21 -2.0(5) . . . . ?
C14 C15 C16 N2 -177.0(3) . . . . ?
C14 C15 C16 C24 1.9(5) . . . . ?
C14 C15 C23 C18 177.7(3) . . . . ?
C14 C15 C23 C21 -0.5(4) . . . . ?
C15 C16 C24 C25 64.8(4) . . . . ?
C15 C16 C24 C26 -59.1(4) . . . . ?
C15 C16 C24 C27 -177.4(3) . . . . ?
C16 N2 C17 C18 0.8(4) . . . . ?
C16 N2 C17 C19 179.6(3) . . . 2_666 ?
C16 C15 C23 C18 -1.5(4) . . . . ?
C16 C15 C23 C21 -179.7(3) . . . . ?
C17 N2 C16 C15 -1.8(4) . . . . ?
C17 N2 C16 C24 179.2(2) . . . . ?
C17 C18 C19 N3 178.2(3) . . . . ?
C17 C18 C19 C17 -0.4(5) . . . 2_666 ?
C17 C18 C23 C15 0.6(4) . . . . ?
C17 C18 C23 C21 178.9(3) . . . . ?
C19 N3 C20 C21 1.2(4) . . . . ?
C19 N3 C20 C28 -178.8(2) . . . . ?
C19 C17 C18 C19 0.4(5) 2_666 . . . ?
C19 C17 C18 C23 -179.0(3) 2_666 . . . ?
C19 C18 C23 C15 -178.8(3) . . . . ?
C19 C18 C23 C21 -0.5(4) . . . . ?
C20 N3 C19 C17 -179.3(3) . . . 2_666 ?
C20 N3 C19 C18 2.1(4) . . . . ?
C20 C21 C22 C13 179.6(3) . . . . ?
C20 C21 C23 C15 -178.2(3) . . . . ?
C20 C21 C23 C18 3.6(4) . . . . ?
C21 C20 C28 C29 67.9(4) . . . . ?
C21 C20 C28 C30 -56.4(4) . . . . ?
C21 C20 C28 C31 -174.6(3) . . . . ?
C22 C13 C14 C15 5.7(5) . . . . ?
C22 C21 C23 C15 4.0(4) . . . . ?
C22 C21 C23 C18 -174.2(3) . . . . ?
C23 C15 C16 N2 2.1(4) . . . . ?
C23 C15 C16 C24 -178.9(3) . . . . ?
C23 C18 C19 N3 -2.4(4) . . . . ?
C23 C18 C19 C17 179.0(3) . . . 2_666 ?
C23 C21 C22 C13 -2.7(4) . . . . ?
C28 C20 C21 C22 -6.4(5) . . . . ?
C28 C20 C21 C23 176.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.305
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_r20210309c
_database_code_depnum_ccdc_archive 'CCDC 2237823'
loop_
_audit_author_name
_audit_author_address
'Di Tian'
;Tianjin University
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_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        'c-TAPP-DPA rhomboid microplate'
_chemical_formula_moiety         'C31 H30 N3, C H4 O'
_chemical_formula_sum            'C32 H34 N3 O'
_chemical_formula_weight         476.62
_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                   9.9429(4)
_cell_length_b                   11.5333(9)
_cell_length_c                   12.8602(11)
_cell_angle_alpha                115.500(8)
_cell_angle_beta                 91.224(5)
_cell_angle_gamma                91.154(5)
_cell_volume                     1330.07(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4351
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      32.4800
_cell_measurement_theta_min      1.9920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.948
_diffrn_reflns_theta_min         1.755
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00   0.00  360
  2  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00  90.00  360
  3  ω   -115.00  65.00   0.50    5.00    --  -25.00  45.00 180.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0015950000
_diffrn_orient_matrix_UB_12      0.0196764000
_diffrn_orient_matrix_UB_13      -0.0452079000
_diffrn_orient_matrix_UB_21      0.0073440000
_diffrn_orient_matrix_UB_22      -0.0645987000
_diffrn_orient_matrix_UB_23      -0.0408279000
_diffrn_orient_matrix_UB_31      -0.0709947000
_diffrn_orient_matrix_UB_32      -0.0093533000
_diffrn_orient_matrix_UB_33      -0.0052534000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4675
_reflns_number_total             8907
_reflns_odcompleteness_completeness 89.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.87
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         8907
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.1145
_refine_ls_restrained_S_all      1.056
_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)+(0.1399P)²+1.5010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.3281
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00I(H00I), C00K(H00K), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00U(H00U), C00X(H00Z), C00Y(H00), C00Z(H1)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00C,H00D), C00Q(H00E,H00G,H00H), C00S(H00J,H00L,H00Q), C00T(H00R,
 H00S,H00T), C00V(H00V,H00W,H00X), C00W(H00Y,H,HA), C010(H01A,H01B,H01C)
2.c Idealised tetrahedral OH refined as rotating group:
 O00R(H2)
;
_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
N001 N 0.5600(3) 0.5238(2) 0.8470(2) 0.0215(5) Uiso 1 1 d . . . . .
N002 N 0.0043(2) 0.6663(2) 0.7353(2) 0.0204(5) Uiso 1 1 d . . . . .
N003 N 0.2069(3) 0.3274(2) 0.4063(2) 0.0217(5) Uiso 1 1 d . . . . .
C004 C 0.1068(3) 0.4989(3) 0.5702(2) 0.0191(5) Uiso 1 1 d . . . . .
C005 C 0.2170(3) 0.4992(3) 0.6422(2) 0.0184(5) Uiso 1 1 d . . . . .
C006 C 0.2177(3) 0.5838(3) 0.7618(2) 0.0184(5) Uiso 1 1 d . . . . .
C007 C 0.0032(3) 0.5860(3) 0.6195(2) 0.0193(5) Uiso 1 1 d . . . . .
C008 C 0.3101(3) 0.3262(3) 0.4710(2) 0.0188(5) Uiso 1 1 d . . . . .
C009 C 0.1069(3) 0.4133(3) 0.4526(2) 0.0186(5) Uiso 1 1 d . . . . .
C00A C 0.6584(3) 0.4268(3) 0.7999(2) 0.0212(6) Uiso 1 1 d . . . . .
C00B C 0.4369(3) 0.4265(3) 0.6631(2) 0.0207(6) Uiso 1 1 d . . . . .
H00B H 0.511679 0.374336 0.630938 0.025 Uiso 1 1 calc R U . . .
C00C C 0.5982(3) 0.6370(3) 0.9465(2) 0.0209(6) Uiso 1 1 d . . . . .
C00D C 0.1018(3) 0.6656(3) 0.8044(2) 0.0188(5) Uiso 1 1 d . . . . .
C00E C 0.3244(3) 0.4154(3) 0.5930(2) 0.0191(5) Uiso 1 1 d . . . . .
C00F C 0.3306(3) 0.5856(3) 0.8292(2) 0.0204(6) Uiso 1 1 d . . . . .
H00F H 0.331204 0.637372 0.910040 0.024 Uiso 1 1 calc R U . . .
C00G C 0.0824(3) 0.7516(3) 0.9320(2) 0.0215(6) Uiso 1 1 d . . . . .
C00H C 0.4134(3) 0.2228(3) 0.4097(3) 0.0225(6) Uiso 1 1 d . . . . .
C00I C 0.6320(3) 0.3039(3) 0.7911(3) 0.0250(6) Uiso 1 1 d . . . . .
H00I H 0.550944 0.284985 0.819384 0.030 Uiso 1 1 calc R U . . .
C00J C 0.4425(3) 0.5131(3) 0.7803(2) 0.0205(6) Uiso 1 1 d . . . . .
C00K C 0.5661(3) 0.7593(3) 0.9594(3) 0.0252(6) Uiso 1 1 d . . . . .
H00K H 0.516019 0.769189 0.900114 0.030 Uiso 1 1 calc R U . . .
C00L C -0.0499(3) 0.8228(3) 0.9488(3) 0.0262(6) Uiso 1 1 d . . . . .
H00A H -0.047960 0.876393 0.906834 0.039 Uiso 1 1 calc R U . . .
H00C H -0.060674 0.877232 1.030997 0.039 Uiso 1 1 calc R U . . .
H00D H -0.125422 0.760150 0.919095 0.039 Uiso 1 1 calc R U . . .
C00M C 0.6747(3) 0.6256(3) 1.0336(3) 0.0277(7) Uiso 1 1 d . . . . .
H00M H 0.698123 0.542879 1.025979 0.033 Uiso 1 1 calc R U . . .
C00N C 0.7767(3) 0.4544(3) 0.7605(3) 0.0267(6) Uiso 1 1 d . . . . .
H00N H 0.794664 0.538303 0.766355 0.032 Uiso 1 1 calc R U . . .
C00O C 0.7247(3) 0.2094(3) 0.7408(3) 0.0300(7) Uiso 1 1 d . . . . .
H00O H 0.706648 0.125057 0.733787 0.036 Uiso 1 1 calc R U . . .
C00P C 0.6069(4) 0.8664(4) 1.0582(3) 0.0343(8) Uiso 1 1 d . . . . .
H00P H 0.582643 0.949218 1.066875 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.3625(3) 0.1378(3) 0.2859(3) 0.0284(7) Uiso 1 1 d . . . . .
H00E H 0.273900 0.099891 0.287423 0.043 Uiso 1 1 calc R U . . .
H00G H 0.425854 0.069100 0.248415 0.043 Uiso 1 1 calc R U . . .
H00H H 0.355394 0.189973 0.242932 0.043 Uiso 1 1 calc R U . . .
O00R O -0.0077(4) 0.9248(4) 0.7128(4) 0.0809(12) Uiso 1 1 d . . . . .
H2 H 0.045773 0.909932 0.756762 0.121 Uiso 1 1 calc R U . . .
C00S C 0.0718(3) 0.6667(3) 0.9972(3) 0.0293(7) Uiso 1 1 d . . . . .
H00J H 0.001617 0.599586 0.959961 0.044 Uiso 1 1 calc R U . . .
H00L H 0.048866 0.719780 1.077268 0.044 Uiso 1 1 calc R U . . .
H00Q H 0.158258 0.626735 0.995728 0.044 Uiso 1 1 calc R U . . .
C00T C 0.1955(4) 0.8558(3) 0.9858(3) 0.0317(7) Uiso 1 1 d . . . . .
H00R H 0.280122 0.815068 0.988698 0.048 Uiso 1 1 calc R U . . .
H00S H 0.172092 0.915442 1.064008 0.048 Uiso 1 1 calc R U . . .
H00T H 0.206019 0.903112 0.938643 0.048 Uiso 1 1 calc R U . . .
C00U C 0.7168(4) 0.7339(3) 1.1312(3) 0.0350(8) Uiso 1 1 d . . . . .
H00U H 0.770010 0.724945 1.189346 0.042 Uiso 1 1 calc R U . . .
C00V C 0.4295(4) 0.1338(3) 0.4704(3) 0.0307(7) Uiso 1 1 d . . . . .
H00V H 0.465225 0.184045 0.549281 0.046 Uiso 1 1 calc R U . . .
H00W H 0.491840 0.065991 0.427964 0.046 Uiso 1 1 calc R U . . .
H00X H 0.341722 0.094910 0.472652 0.046 Uiso 1 1 calc R U . . .
C00W C 0.5488(4) 0.2847(3) 0.4013(3) 0.0334(7) Uiso 1 1 d . . . . .
H00Y H 0.534553 0.339718 0.361683 0.050 Uiso 1 1 calc R U . . .
H H 0.611011 0.217234 0.357868 0.050 Uiso 1 1 calc R U . . .
HA H 0.586992 0.336634 0.478958 0.050 Uiso 1 1 calc R U . . .
C00X C 0.8699(4) 0.3591(3) 0.7119(3) 0.0353(8) Uiso 1 1 d . . . . .
H00Z H 0.952596 0.378322 0.686197 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.8425(4) 0.2366(4) 0.7011(3) 0.0361(8) Uiso 1 1 d . . . . .
H00 H 0.905323 0.171036 0.666122 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.6824(4) 0.8548(4) 1.1448(3) 0.0395(8) Uiso 1 1 d . . . . .
H1 H 0.709986 0.928936 1.212386 0.047 Uiso 1 1 calc R U . . .
C010 C 0.0495(7) 0.8924(7) 0.6089(6) 0.0854(18) Uiso 1 1 d . . . . .
H01A H -0.018484 0.850167 0.546874 0.128 Uiso 1 1 calc R U . . .
H01B H 0.122807 0.833672 0.600151 0.128 Uiso 1 1 calc R U . . .
H01C H 0.085414 0.970204 0.605041 0.128 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
N001 C00A 1.435(4) . ?
N001 C00C 1.416(4) . ?
N001 C00J 1.406(4) . ?
N002 C007 1.374(4) . ?
N002 C00D 1.303(4) . ?
N003 C008 1.311(4) . ?
N003 C009 1.373(4) . ?
C004 C005 1.418(4) . ?
C004 C007 1.411(4) . ?
C004 C009 1.406(4) . ?
C005 C006 1.423(4) . ?
C005 C00E 1.421(4) . ?
C006 C00D 1.464(4) . ?
C006 C00F 1.398(4) . ?
C007 C009 1.422(4) 2_566 ?
C008 C00E 1.461(4) . ?
C008 C00H 1.540(4) . ?
C00A C00I 1.392(4) . ?
C00A C00N 1.376(4) . ?
C00B H00B 0.9500 . ?
C00B C00E 1.390(4) . ?
C00B C00J 1.404(4) . ?
C00C C00K 1.392(4) . ?
C00C C00M 1.395(4) . ?
C00D C00G 1.528(4) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.396(4) . ?
C00G C00L 1.534(4) . ?
C00G C00S 1.542(4) . ?
C00G C00T 1.544(5) . ?
C00H C00Q 1.533(4) . ?
C00H C00V 1.543(4) . ?
C00H C00W 1.539(5) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.384(5) . ?
C00K H00K 0.9500 . ?
C00K C00P 1.383(5) . ?
C00L H00A 0.9800 . ?
C00L H00C 0.9800 . ?
C00L H00D 0.9800 . ?
C00M H00M 0.9500 . ?
C00M C00U 1.385(5) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.390(5) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.371(5) . ?
C00P H00P 0.9500 . ?
C00P C00Z 1.384(5) . ?
C00Q H00E 0.9800 . ?
C00Q H00G 0.9800 . ?
C00Q H00H 0.9800 . ?
O00R H2 0.8400 . ?
O00R C010 1.364(7) . ?
C00S H00J 0.9800 . ?
C00S H00L 0.9800 . ?
C00S H00Q 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00S 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.380(5) . ?
C00V H00V 0.9800 . ?
C00V H00W 0.9800 . ?
C00V H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00W H 0.9800 . ?
C00W HA 0.9800 . ?
C00X H00Z 0.9500 . ?
C00X C00Y 1.380(5) . ?
C00Y H00 0.9500 . ?
C00Z H1 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?

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
C00C N001 C00A 117.7(2) . . ?
C00J N001 C00A 118.1(2) . . ?
C00J N001 C00C 122.9(2) . . ?
C00D N002 C007 121.2(3) . . ?
C008 N003 C009 120.2(3) . . ?
C007 C004 C005 118.5(3) . . ?
C009 C004 C005 118.4(3) . . ?
C009 C004 C007 123.0(3) . . ?
C004 C005 C006 119.2(3) . . ?
C004 C005 C00E 119.2(2) . . ?
C00E C005 C006 121.6(3) . . ?
C005 C006 C00D 117.5(2) . . ?
C00F C006 C005 117.7(3) . . ?
C00F C006 C00D 124.8(3) . . ?
N002 C007 C004 121.7(3) . . ?
N002 C007 C009 119.6(3) . 2_566 ?
C004 C007 C009 118.7(3) . 2_566 ?
N003 C008 C00E 122.2(3) . . ?
N003 C008 C00H 115.2(2) . . ?
C00E C008 C00H 122.6(2) . . ?
N003 C009 C004 122.4(3) . . ?
N003 C009 C007 119.3(3) . 2_566 ?
C004 C009 C007 118.3(3) . 2_566 ?
C00I C00A N001 119.9(3) . . ?
C00N C00A N001 120.0(3) . . ?
C00N C00A C00I 120.1(3) . . ?
C00E C00B H00B 119.3 . . ?
C00E C00B C00J 121.5(3) . . ?
C00J C00B H00B 119.3 . . ?
C00K C00C N001 122.7(3) . . ?
C00K C00C C00M 118.7(3) . . ?
C00M C00C N001 118.6(3) . . ?
N002 C00D C006 121.8(3) . . ?
N002 C00D C00G 115.0(2) . . ?
C006 C00D C00G 123.2(2) . . ?
C005 C00E C008 117.4(2) . . ?
C00B C00E C005 117.9(3) . . ?
C00B C00E C008 124.7(3) . . ?
C006 C00F H00F 119.3 . . ?
C00J C00F C006 121.4(3) . . ?
C00J C00F H00F 119.3 . . ?
C00D C00G C00L 110.6(2) . . ?
C00D C00G C00S 108.9(2) . . ?
C00D C00G C00T 112.7(2) . . ?
C00L C00G C00S 107.0(2) . . ?
C00L C00G C00T 106.5(2) . . ?
C00S C00G C00T 111.0(3) . . ?
C008 C00H C00V 110.6(2) . . ?
C00Q C00H C008 109.5(2) . . ?
C00Q C00H C00V 106.8(2) . . ?
C00Q C00H C00W 106.9(2) . . ?
C00W C00H C008 110.9(2) . . ?
C00W C00H C00V 111.9(3) . . ?
C00A C00I H00I 120.3 . . ?
C00O C00I C00A 119.5(3) . . ?
C00O C00I H00I 120.3 . . ?
C00B C00J N001 119.5(3) . . ?
C00F C00J N001 121.0(3) . . ?
C00F C00J C00B 119.5(3) . . ?
C00C C00K H00K 119.9 . . ?
C00P C00K C00C 120.1(3) . . ?
C00P C00K H00K 119.9 . . ?
C00G C00L H00A 109.5 . . ?
C00G C00L H00C 109.5 . . ?
C00G C00L H00D 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00C C00L H00D 109.5 . . ?
C00C C00M H00M 119.8 . . ?
C00U C00M C00C 120.5(3) . . ?
C00U C00M H00M 119.8 . . ?
C00A C00N H00N 120.1 . . ?
C00A C00N C00X 119.7(3) . . ?
C00X C00N H00N 120.1 . . ?
C00I C00O H00O 119.8 . . ?
C00Y C00O C00I 120.5(3) . . ?
C00Y C00O H00O 119.8 . . ?
C00K C00P H00P 119.4 . . ?
C00K C00P C00Z 121.1(3) . . ?
C00Z C00P H00P 119.4 . . ?
C00H C00Q H00E 109.5 . . ?
C00H C00Q H00G 109.5 . . ?
C00H C00Q H00H 109.5 . . ?
H00E C00Q H00G 109.5 . . ?
H00E C00Q H00H 109.5 . . ?
H00G C00Q H00H 109.5 . . ?
C010 O00R H2 109.5 . . ?
C00G C00S H00J 109.5 . . ?
C00G C00S H00L 109.5 . . ?
C00G C00S H00Q 109.5 . . ?
H00J C00S H00L 109.5 . . ?
H00J C00S H00Q 109.5 . . ?
H00L C00S H00Q 109.5 . . ?
C00G C00T H00R 109.5 . . ?
C00G C00T H00S 109.5 . . ?
C00G C00T H00T 109.5 . . ?
H00R C00T H00S 109.5 . . ?
H00R C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C00M C00U H00U 119.6 . . ?
C00Z C00U C00M 120.7(3) . . ?
C00Z C00U H00U 119.6 . . ?
C00H C00V H00V 109.5 . . ?
C00H C00V H00W 109.5 . . ?
C00H C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00H C00W H00Y 109.5 . . ?
C00H C00W H 109.5 . . ?
C00H C00W HA 109.5 . . ?
H00Y C00W H 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
C00N C00X H00Z 119.9 . . ?
C00Y C00X C00N 120.1(3) . . ?
C00Y C00X H00Z 119.9 . . ?
C00O C00Y C00X 120.1(4) . . ?
C00O C00Y H00 120.0 . . ?
C00X C00Y H00 120.0 . . ?
C00P C00Z H1 120.6 . . ?
C00U C00Z C00P 118.9(4) . . ?
C00U C00Z H1 120.6 . . ?
O00R C010 H01A 109.5 . . ?
O00R C010 H01B 109.5 . . ?
O00R C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?

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
N001 C00A C00I C00O 177.1(3) . . . . ?
N001 C00A C00N C00X -178.2(3) . . . . ?
N001 C00C C00K C00P -179.6(3) . . . . ?
N001 C00C C00M C00U 178.5(3) . . . . ?
N002 C00D C00G C00L -1.2(3) . . . . ?
N002 C00D C00G C00S 116.1(3) . . . . ?
N002 C00D C00G C00T -120.3(3) . . . . ?
N003 C008 C00E C005 4.1(4) . . . . ?
N003 C008 C00E C00B -173.9(3) . . . . ?
N003 C008 C00H C00Q -4.2(3) . . . . ?
N003 C008 C00H C00V -121.7(3) . . . . ?
N003 C008 C00H C00W 113.6(3) . . . . ?
C004 C005 C006 C00D 0.8(4) . . . . ?
C004 C005 C006 C00F -177.2(3) . . . . ?
C004 C005 C00E C008 -4.3(4) . . . . ?
C004 C005 C00E C00B 173.9(3) . . . . ?
C005 C004 C007 N002 -2.7(4) . . . . ?
C005 C004 C007 C009 179.5(2) . . . 2_566 ?
C005 C004 C009 N003 2.4(4) . . . . ?
C005 C004 C009 C007 -179.5(2) . . . 2_566 ?
C005 C006 C00D N002 -3.3(4) . . . . ?
C005 C006 C00D C00G 174.1(3) . . . . ?
C005 C006 C00F C00J 3.8(4) . . . . ?
C006 C005 C00E C008 176.0(2) . . . . ?
C006 C005 C00E C00B -5.9(4) . . . . ?
C006 C00D C00G C00L -178.8(3) . . . . ?
C006 C00D C00G C00S -61.5(3) . . . . ?
C006 C00D C00G C00T 62.1(4) . . . . ?
C006 C00F C00J N001 174.5(2) . . . . ?
C006 C00F C00J C00B -6.6(4) . . . . ?
C007 N002 C00D C006 2.8(4) . . . . ?
C007 N002 C00D C00G -174.8(2) . . . . ?
C007 C004 C005 C006 2.0(4) . . . . ?
C007 C004 C005 C00E -177.7(3) . . . . ?
C007 C004 C009 N003 -178.7(3) . . . . ?
C007 C004 C009 C007 -0.5(5) . . . 2_566 ?
C008 N003 C009 C004 -2.7(4) . . . . ?
C008 N003 C009 C007 179.2(3) . . . 2_566 ?
C009 N003 C008 C00E -0.7(4) . . . . ?
C009 N003 C008 C00H 178.3(2) . . . . ?
C009 C004 C005 C006 -179.0(2) . . . . ?
C009 C004 C005 C00E 1.3(4) . . . . ?
C009 C004 C007 N002 178.4(3) . . . . ?
C009 C004 C007 C009 0.5(5) . . . 2_566 ?
C00A N001 C00C C00K 136.7(3) . . . . ?
C00A N001 C00C C00M -41.3(4) . . . . ?
C00A N001 C00J C00B -13.4(4) . . . . ?
C00A N001 C00J C00F 165.6(3) . . . . ?
C00A C00I C00O C00Y 0.8(5) . . . . ?
C00A C00N C00X C00Y 1.4(5) . . . . ?
C00C N001 C00A C00I 120.5(3) . . . . ?
C00C N001 C00A C00N -61.4(4) . . . . ?
C00C N001 C00J C00B 153.6(3) . . . . ?
C00C N001 C00J C00F -27.5(4) . . . . ?
C00C C00K C00P C00Z 1.4(5) . . . . ?
C00C C00M C00U C00Z 0.9(5) . . . . ?
C00D N002 C007 C004 0.2(4) . . . . ?
C00D N002 C007 C009 178.1(3) . . . 2_566 ?
C00D C006 C00F C00J -174.1(3) . . . . ?
C00E C005 C006 C00D -179.5(3) . . . . ?
C00E C005 C006 C00F 2.5(4) . . . . ?
C00E C008 C00H C00Q 174.8(2) . . . . ?
C00E C008 C00H C00V 57.3(4) . . . . ?
C00E C008 C00H C00W -67.4(3) . . . . ?
C00E C00B C00J N001 -178.1(3) . . . . ?
C00E C00B C00J C00F 3.0(4) . . . . ?
C00F C006 C00D N002 174.6(3) . . . . ?
C00F C006 C00D C00G -8.0(4) . . . . ?
C00H C008 C00E C005 -174.8(3) . . . . ?
C00H C008 C00E C00B 7.2(4) . . . . ?
C00I C00A C00N C00X -0.1(5) . . . . ?
C00I C00O C00Y C00X 0.5(5) . . . . ?
C00J N001 C00A C00I -71.9(4) . . . . ?
C00J N001 C00A C00N 106.2(3) . . . . ?
C00J N001 C00C C00K -30.3(4) . . . . ?
C00J N001 C00C C00M 151.7(3) . . . . ?
C00J C00B C00E C005 3.1(4) . . . . ?
C00J C00B C00E C008 -178.9(3) . . . . ?
C00K C00C C00M C00U 0.5(5) . . . . ?
C00K C00P C00Z C00U 0.0(6) . . . . ?
C00M C00C C00K C00P -1.6(5) . . . . ?
C00M C00U C00Z C00P -1.1(6) . . . . ?
C00N C00A C00I C00O -1.0(5) . . . . ?
C00N C00X C00Y C00O -1.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.747
####################################################################### 
# 
# 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_exp_494
_database_code_depnum_ccdc_archive 'CCDC 2237824'
loop_
_audit_author_name
_audit_author_address
'Di Tian'
;Tianjin University
China
;
_audit_update_record             
;
2023-01-24 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_audit_creation_date             2022-11-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        'c-TAPP-DPA hexagonal microplate'
_chemical_formula_moiety         'C62 H60 N6'
_chemical_formula_sum            'C62 H60 N6'
_chemical_formula_weight         889.16
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   15.7575(7)
_cell_length_b                   27.3445(13)
_cell_length_c                   42.700(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.010(6)
_cell_angle_gamma                90
_cell_volume                     18219.3(18)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      40.7460
_cell_measurement_theta_min      3.2260
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5688
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15239
_diffrn_reflns_point_group_measured_fraction_full 0.593
_diffrn_reflns_point_group_measured_fraction_max 0.593
_diffrn_reflns_theta_full        41.117
_diffrn_reflns_theta_max         41.117
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  40.00   0.50    0.50    --  -32.93  72.00-116.00  184
  2  ω    -36.00 -11.00   0.50    0.50    --  -32.93 -72.00 113.00   50
  3  ω    -91.00 -54.00   0.50    0.50    --  -32.93 -72.00 113.00   74
  4  ω     13.00  38.00   0.50    0.50    --   33.24  72.00-116.00   50
  5  ω   -101.00 -46.00   0.50    0.50    --  -32.93-179.00-120.00  110
  6  ω   -107.00 -20.00   0.50    0.50    --  -32.93 -37.00 120.00  174
  7  ω   -105.00 -48.00   0.50    0.50    --  -32.93-179.00-150.00  114
  8  ω   -104.00 -60.00   0.50    0.50    --  -32.93-179.00  30.00   88
  9  ω    -16.00   9.00   0.50    0.50    --   33.24 -72.00 113.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0583271000
_diffrn_orient_matrix_UB_12      0.0453778000
_diffrn_orient_matrix_UB_13      -0.0009398000
_diffrn_orient_matrix_UB_21      0.0060759000
_diffrn_orient_matrix_UB_22      -0.0015431000
_diffrn_orient_matrix_UB_23      0.0363062000
_diffrn_orient_matrix_UB_31      0.0794773000
_diffrn_orient_matrix_UB_32      0.0333496000
_diffrn_orient_matrix_UB_33      0.0029075000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.244
_reflns_Friedel_fraction_full    0.233
_reflns_Friedel_fraction_max     0.233
_reflns_number_gt                4548
_reflns_number_total             7048
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 809 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.0(10)
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1706
_refine_ls_number_reflns         7048
_refine_ls_number_restraints     2255
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.1085
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.3022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C358-C290
 1.54 with sigma of 0.005
 C337-C332
 1.54 with sigma of 0.005
 C337-C355
 1.54 with sigma of 0.005
 C87-C108
 1.54 with sigma of 0.005
 C87-C188
 1.54 with sigma of 0.005
 C180-C44
 1.54 with sigma of 0.005
 C286-C283
 1.54 with sigma of 0.005
 C163-C53 \\sim C53-C74
 with sigma of 0.02
 C9-C358 \\sim C358-C290
 with sigma of 0.02
 C229-C323 \\sim C323-C335 \\sim C323-C334 \\sim C323-C49
 with sigma of 0.02
 C145-C217 \\sim C217-C40 \\sim C40-N131 \\sim N131-C17 \\sim C17-C2 \\sim
C2-C145
 with sigma of 0.02
 C309-C57 \\sim C57-C324 \\sim C324-C273 \\sim C273-C81 \\sim C81-C123 \\sim
C123-C309
 with sigma of 0.02
 C127-C115 \\sim C115-C109 \\sim C109-C269 \\sim C269-C107 \\sim C107-C261
\\sim C261-C127
 with sigma of 0.02
3. Restrained planarity
 C123, C309, C57, C324, C273, C81
 with sigma of 0.1
 C7, C289, C13, C264, C307, C209
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N137) \\sim Ueq, Uanis(C225) \\sim Ueq, Uanis(C145) \\sim Ueq,
Uanis(C217) \\sim Ueq, Uanis(C301) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C237)
\\sim Ueq, Uanis(C241) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C313) \\sim Ueq, Uanis(C243) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C273) \\sim Ueq, Uanis(C309) \\sim Ueq,
Uanis(C229) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N215)
\\sim Ueq, Uanis(N265) \\sim Ueq, Uanis(C235) \\sim Ueq, Uanis(N221) \\sim Ueq,
Uanis(C209) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C231)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(N275) \\sim Ueq, Uanis(C307) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C269) \\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C127)
\\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C289) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C129)
\\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C239) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C251) \\sim Ueq, Uanis(C286) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C123) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C261) \\sim Ueq, Uanis(C181)
\\sim Ueq, Uanis(C264) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6.a Aromatic/amide H refined with riding coordinates:
 C109(H109), C127(H127), C57(H57), C123(H123), C263(H263), C31(H31), C5(H5),
 C151(H151), C301(H301), C155(H155), C71(H71), C321(H321), C161(H161),
 C149(H149), C289(H289), C333(H333), C329(H329), C75(H75), C277(H277),
 C139(H139), C76(H76), C48(H48), C56(H56), C72(H72), C54(H54), C58(H58),
 C60(H60), C66(H66), C24(H24), C52(H52), C199(H199), C197(H197), C372(H372),
 C362(H362), C378(H378), C97(H97), C201(H201), C376(H376), C296(H296),
 C298(H298), C344(H344), C300(H300), C354(H354), C348(H348), C302(H302),
 C294(H294), C264(H264), C228(H228), C244(H244), C258(H258), C268(H268),
 C276(H276), C198(H198), C158(H158), C146(H146), C144(H144), C130(H130),
 C192(H192), C122(H122), C88(H88), C202(H202), C126(H126), C176(H176),
 C190(H190), C216(H216), C222(H222), C371(H371), C171(H171), C359(H359),
 C351(H351), C361(H361), C95(H95)
6.b Fitted hexagon refined as free rotating group:
 C263(C15,C211,C241,C31,C251), C5(C297,C151,C287,C305,C293), C83(C155,C71,C321,
 C161,C149), C333(C41,C329,C75,C277,C139), C30(C76,C48,C56,C72,C54), C58(C36,
 C60,C66,C24,C52), C3(C199,C197,C372,C362,C378), C201(C366,C376,C296,C298,C344),
  C300(C354,C348,C302,C294,C340), C288(C228,C244,C258,C268,C276), C96(C198,C158,
 C146,C144,C130), C136(C192,C122,C88,C202,C126), C176(C190,C216,C222,C371,C93),
 C171(C359,C351,C361,C95,C367)
6.c Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C141(H14A,H14B,H14C), C147(H14J,H14K,H14L), C335(H33D,
 H33E,H33F), C14(H14D,H14E,H14F), C4(H4A,H4B,H4C), C74(H74A,H74B,H74C),
 C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C374(H37D,H37E,
 H37F), C332(H33A,H33B,H33C), C290(H29A,H29B,H29C), C320(H32A,H32B,H32C),
 C334(H33G,H33H,H33I), C250(H25A,H25B,H25C), C286(H28A,H28B,H28C), C256(H25D,
 H25E,H25F), C230(H23A,H23B,H23C), C140(H14G,H14H,H14I), C116(H11A,H11B,H11C),
 C100(H10A,H10B,H10C), C108(H10D,H10E,H10F), C188(H18A,H18B,H18C), C160(H16A,
 H16B,H16C), C200(H20A,H20B,H20C), C128(H12A,H12B,H12C), C138(H13A,H13B,H13C),
 C365(H36A,H36B,H36C), C355(H35A,H35B,H35C), C379(H37G,H37H,H37I), C91(H91A,
 H91B,H91C), C373(H37A,H37B,H37C), C181(H18D,H18E,H18F), C384(H38A,H38B,H38C),
 C85(H85A,H85B,H85C)
;
_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
N137 N 1.0267(11) 0.4161(5) 0.7791(5) 0.028(3) Uani 1 1 d . U . . .
N275 N 0.3606(11) 0.5369(6) 0.7800(5) 0.029(3) Uani 1 1 d . U . . .
N227 N 0.3057(12) 0.4557(6) 0.5825(5) 0.042(4) Uani 1 1 d . . . . .
N133 N 0.7508(11) 0.2533(5) 0.7793(5) 0.028(4) Uani 1 1 d . . . . .
N255 N 0.5588(11) 0.2010(6) 0.5819(5) 0.038(3) Uani 1 1 d . . . . .
N221 N 0.4088(11) 0.3623(6) 0.7787(5) 0.030(3) Uani 1 1 d . U . . .
N271 N 0.7979(12) 0.4505(6) 0.5822(5) 0.045(4) Uani 1 1 d . . . . .
C107 C 0.3401(14) 0.4534(6) 0.6809(5) 0.030(3) Uani 1 1 d D U . . .
N131 N 0.7390(11) 0.4824(6) 0.7787(4) 0.039(4) Uani 1 1 d D . . . .
C129 C 0.3553(14) 0.4518(7) 0.7138(6) 0.029(3) Uani 1 1 d . U . . .
N63 N 0.9961(10) 0.4182(5) 0.7103(5) 0.027(3) Uani 1 1 d . . . . .
C115 C 0.3177(13) 0.4556(6) 0.6156(5) 0.031(4) Uani 1 1 d D . . . .
N215 N 0.4798(11) 0.1463(5) 0.7147(5) 0.023(3) Uani 1 1 d . U . . .
C109 C 0.3128(12) 0.4982(6) 0.6339(4) 0.031(3) Uani 1 1 d D U . . .
H109 H 0.296002 0.527009 0.623201 0.037 Uiso 1 1 calc R U . . .
C269 C 0.3310(14) 0.5002(7) 0.6663(5) 0.034(3) Uani 1 1 d D U . . .
C125 C 0.5990(13) 0.1990(7) 0.7121(6) 0.026(3) Uani 1 1 d . U . . .
N265 N 0.7239(11) 0.2546(6) 0.7122(5) 0.034(3) Uani 1 1 d . U . . .
C267 C 0.8407(15) 0.2842(8) 0.8258(6) 0.046(4) Uani 1 1 d . . . . .
N27 N 0.5105(11) 0.1424(5) 0.7791(5) 0.028(4) Uani 1 1 d . . . . .
C231 C 0.3583(13) 0.4941(7) 0.7327(5) 0.027(3) Uani 1 1 d . U . . .
C61 C 0.9405(13) 0.4323(7) 0.7304(6) 0.027(3) Uani 1 1 d . U . . .
C67 C 0.7633(14) 0.2554(7) 0.8101(6) 0.034(4) Uani 1 1 d . . . . .
N253 N 0.3359(11) 0.5388(6) 0.7171(5) 0.029(4) Uani 1 1 d . . . . .
C235 C 0.7118(15) 0.2586(8) 0.6831(6) 0.037(3) Uani 1 1 d . U . . .
C2 C 0.8851(12) 0.4510(7) 0.7806(5) 0.028(3) Uani 1 1 d D U . . .
C217 C 0.8317(12) 0.4654(7) 0.8296(5) 0.032(3) Uani 1 1 d D U . . .
N135 N 0.7103(11) 0.4860(6) 0.7173(5) 0.030(3) Uani 1 1 d . . . . .
C233 C 0.3235(14) 0.5436(7) 0.6858(6) 0.030(4) Uani 1 1 d . . . . .
C219 C 0.9815(13) 0.4295(7) 0.8309(6) 0.029(4) Uani 1 1 d . . . . .
C225 C 0.9503(13) 0.4319(7) 0.7631(6) 0.024(3) Uani 1 1 d . U . . .
C127 C 0.3420(11) 0.4119(6) 0.6321(4) 0.029(3) Uani 1 1 d D U . . .
H127 H 0.352657 0.384277 0.620505 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9874(14) 0.4190(7) 0.6792(6) 0.031(4) Uani 1 1 d . . . . .
C53 C 0.3764(15) 0.3121(6) 0.6689(6) 0.043(4) Uani 1 1 d D . . . .
C273 C 0.5869(12) 0.2001(7) 0.6809(5) 0.027(3) Uani 1 1 d D U . . .
C17 C 0.8059(11) 0.4637(7) 0.7645(5) 0.027(3) Uani 1 1 d D U . . .
C57 C 0.5150(10) 0.1729(6) 0.6334(4) 0.025(4) Uani 1 1 d D . . . .
H57 H 0.476053 0.151653 0.622116 0.030 Uiso 1 1 calc R U . . .
C111 C 0.6713(13) 0.2265(7) 0.7302(6) 0.023(3) Uani 1 1 d . U . . .
C243 C 0.6853(13) 0.2254(7) 0.7630(6) 0.025(3) Uani 1 1 d . U . . .
C7 C 0.3915(13) 0.4947(8) 0.8304(6) 0.034(3) Uani 1 1 d . U . . .
C59 C 0.2994(15) 0.2966(7) 0.6457(6) 0.056(6) Uani 1 1 d . . . . .
H59A H 0.250887 0.292398 0.656778 0.084 Uiso 1 1 calc R U . . .
H59B H 0.311776 0.266234 0.635991 0.084 Uiso 1 1 calc R U . . .
H59C H 0.286890 0.321237 0.629755 0.084 Uiso 1 1 calc R U . . .
C117 C 0.3686(14) 0.4930(8) 0.7665(6) 0.030(3) Uani 1 1 d . U . . .
C113 C 0.7814(17) 0.2917(9) 0.6702(7) 0.056(4) Uani 1 1 d . . . . .
C237 C 0.8544(13) 0.4519(7) 0.7134(5) 0.028(3) Uani 1 1 d . U . . .
N259 N 0.9414(11) 0.4456(6) 0.9117(5) 0.042(3) Uani 1 1 d . . . . .
C65 C 0.3696(15) 0.5366(7) 0.8105(6) 0.034(4) Uani 1 1 d . . . . .
C261 C 0.3506(14) 0.4083(7) 0.6648(5) 0.034(3) Uani 1 1 d D U . . .
C229 C 0.4667(12) 0.1442(7) 0.6845(6) 0.027(3) Uani 1 1 d D U . . .
C123 C 0.6282(10) 0.2292(6) 0.6339(4) 0.028(4) Uani 1 1 d D U . . .
H123 H 0.663028 0.248731 0.623176 0.034 Uiso 1 1 calc R U . . .
C105 C 0.5630(13) 0.1713(7) 0.7620(6) 0.027(3) Uani 1 1 d . U . . .
C239 C 0.7939(13) 0.4653(7) 0.7327(6) 0.028(3) Uani 1 1 d . U . . .
C263 C 0.7455(6) 0.4672(4) 0.6337(3) 0.033(4) Uani 1 1 d G . . . .
H263 H 0.692251 0.477117 0.623525 0.040 Uiso 1 1 calc R U . . .
C15 C 0.7621(8) 0.4673(4) 0.6665(3) 0.034(5) Uani 1 1 d G . . . .
C211 C 0.8418(9) 0.4525(5) 0.6817(2) 0.031(5) Uani 1 1 d G . . . .
C241 C 0.9048(7) 0.4376(5) 0.6640(3) 0.029(3) Uani 1 1 d G U . . .
C31 C 0.8883(7) 0.4375(4) 0.6312(3) 0.034(3) Uani 1 1 d G U . . .
H31 H 0.930490 0.427540 0.619378 0.040 Uiso 1 1 calc R U . . .
C251 C 0.8086(8) 0.4523(5) 0.6160(2) 0.043(4) Uani 1 1 d G U . . .
C33 C 0.5465(14) 0.1711(7) 0.7317(6) 0.029(3) Uani 1 1 d . U . . .
C141 C 0.2982(18) 0.6269(8) 0.6991(6) 0.060(6) Uani 1 1 d . . . . .
H14A H 0.292522 0.660198 0.692012 0.090 Uiso 1 1 calc R U . . .
H14B H 0.351003 0.623152 0.713140 0.090 Uiso 1 1 calc R U . . .
H14C H 0.251015 0.618669 0.710140 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6050(8) 0.1701(4) 0.8629(3) 0.039(4) Uani 1 1 d G U . . .
H5 H 0.571147 0.151407 0.874501 0.047 Uiso 1 1 calc R U . . .
C297 C 0.6702(9) 0.1990(5) 0.8784(3) 0.051(5) Uani 1 1 d G . . . .
C151 C 0.7208(7) 0.2270(4) 0.8610(3) 0.039(4) Uani 1 1 d G U . . .
H151 H 0.764478 0.246322 0.871394 0.046 Uiso 1 1 calc R U . . .
C287 C 0.7061(8) 0.2260(4) 0.8282(3) 0.029(4) Uani 1 1 d G . . . .
C305 C 0.6408(9) 0.1970(5) 0.8127(3) 0.022(4) Uani 1 1 d G . . . .
C293 C 0.5903(7) 0.1691(4) 0.8300(3) 0.031(4) Uani 1 1 d G . . . .
C145 C 0.8966(13) 0.4480(7) 0.8133(5) 0.029(3) Uani 1 1 d D U . . .
C9 C 1.0434(12) 0.4149(7) 0.8090(6) 0.030(4) Uani 1 1 d D . . . .
N19 N 0.4352(12) 0.4444(6) 0.9130(5) 0.042(4) Uani 1 1 d . . . . .
C79 C 0.3770(13) 0.4059(7) 0.7316(6) 0.028(3) Uani 1 1 d . U . . .
C309 C 0.5669(11) 0.2018(6) 0.6158(5) 0.033(4) Uani 1 1 d D U . . .
C301 C 0.8443(12) 0.4605(6) 0.8609(5) 0.031(4) Uani 1 1 d . U . . .
H301 H 0.798624 0.466604 0.871979 0.038 Uiso 1 1 calc R U . . .
C283 C 0.4625(14) 0.1098(7) 0.8252(6) 0.049(4) Uani 1 1 d D . . . .
C83 C 0.7552(10) 0.4912(5) 0.5651(4) 0.052(5) Uani 1 1 d G . . . .
C155 C 0.6969(10) 0.4843(5) 0.5379(4) 0.067(8) Uani 1 1 d G . . . .
H155 H 0.683097 0.452893 0.530640 0.080 Uiso 1 1 calc R U . . .
C71 C 0.6592(11) 0.5245(6) 0.5216(4) 0.083(9) Uani 1 1 d G . . . .
H71 H 0.620170 0.519984 0.503378 0.100 Uiso 1 1 calc R U . . .
C321 C 0.6798(11) 0.5716(5) 0.5325(4) 0.070(8) Uani 1 1 d G . . . .
H321 H 0.654551 0.598454 0.521548 0.084 Uiso 1 1 calc R U . . .
C161 C 0.7381(11) 0.5784(4) 0.5597(4) 0.074(8) Uani 1 1 d G . . . .
H161 H 0.751860 0.609832 0.566980 0.089 Uiso 1 1 calc R U . . .
C149 C 0.7758(10) 0.5382(6) 0.5760(3) 0.067(8) Uani 1 1 d G . . . .
H149 H 0.814788 0.542741 0.594242 0.080 Uiso 1 1 calc R U . . .
C289 C 0.3996(10) 0.4901(6) 0.8614(5) 0.033(4) Uani 1 1 d . U . . .
H289 H 0.389629 0.517930 0.872847 0.040 Uiso 1 1 calc R U . . .
C307 C 0.4196(13) 0.4036(7) 0.8296(6) 0.033(3) Uani 1 1 d . U . . .
C147 C 0.8414(16) 0.3139(9) 0.6978(6) 0.065(6) Uani 1 1 d . . . . .
H14J H 0.872766 0.288259 0.709657 0.097 Uiso 1 1 calc R U . . .
H14K H 0.808329 0.331548 0.711339 0.097 Uiso 1 1 calc R U . . .
H14L H 0.880808 0.335828 0.689790 0.097 Uiso 1 1 calc R U . . .
N159 N 0.6825(13) 0.2017(6) 0.9121(5) 0.052(4) Uani 1 1 d . . . . .
C313 C 0.6255(13) 0.1989(7) 0.7792(5) 0.027(3) Uani 1 1 d . U . . .
C157 C 0.9236(14) 0.4464(7) 0.8782(6) 0.032(4) Uani 1 1 d . . . . .
C323 C 0.3918(11) 0.1119(7) 0.6707(4) 0.044(4) Uani 1 1 d D . . . .
C299 C 0.5199(15) 0.1425(8) 0.8108(6) 0.036(4) Uani 1 1 d . . . . .
N325 N 0.3762(10) 0.3615(6) 0.7147(5) 0.030(4) Uani 1 1 d . . . . .
C81 C 0.6428(13) 0.2302(7) 0.6663(5) 0.029(3) Uani 1 1 d D U . . .
C163 C 0.3649(15) 0.3631(7) 0.6840(6) 0.035(4) Uani 1 1 d D . . . .
C333 C 0.4029(11) 0.2238(5) 0.5738(3) 0.063(7) Uani 1 1 d G . . . .
H333 H 0.412251 0.242179 0.592258 0.076 Uiso 1 1 calc R U . . .
C41 C 0.4704(8) 0.1988(5) 0.5633(4) 0.043(5) Uani 1 1 d G . . . .
C329 C 0.4564(9) 0.1714(5) 0.5356(4) 0.069(7) Uani 1 1 d G . . . .
H329 H 0.501640 0.154704 0.528657 0.082 Uiso 1 1 calc R U . . .
C75 C 0.3749(11) 0.1691(6) 0.5184(4) 0.093(9) Uani 1 1 d G . . . .
H75 H 0.365545 0.150728 0.499929 0.111 Uiso 1 1 calc R U . . .
C277 C 0.3074(8) 0.1941(6) 0.5289(4) 0.079(8) Uani 1 1 d G . . . .
H277 H 0.252802 0.192477 0.517366 0.095 Uiso 1 1 calc R U . . .
C139 C 0.3213(9) 0.2215(6) 0.5565(4) 0.073(7) Uani 1 1 d G . . . .
H139 H 0.276154 0.238202 0.563531 0.087 Uiso 1 1 calc R U . . .
C337 C 0.2983(9) 0.5933(8) 0.6709(5) 0.042(4) Uani 1 1 d D . . . .
C335 C 0.3242(11) 0.1405(7) 0.6492(6) 0.053(5) Uani 1 1 d D . . . .
H33D H 0.300816 0.165571 0.661264 0.079 Uiso 1 1 calc R U . . .
H33E H 0.279182 0.118757 0.640488 0.079 Uiso 1 1 calc R U . . .
H33F H 0.349824 0.155207 0.632429 0.079 Uiso 1 1 calc R U . . .
C12 C 0.3835(13) 0.4495(7) 0.7799(6) 0.029(3) Uani 1 1 d . U . . .
C14 C 0.3790(13) 0.2925(6) 0.8449(5) 0.048(5) Uani 1 1 d . . . . .
H14D H 0.388882 0.258789 0.850666 0.072 Uiso 1 1 calc R U . . .
H14E H 0.321418 0.296274 0.834396 0.072 Uiso 1 1 calc R U . . .
H14F H 0.386986 0.312374 0.863603 0.072 Uiso 1 1 calc R U . . .
C4 C 0.8287(12) 0.2621(8) 0.6485(6) 0.059(6) Uani 1 1 d . . . . .
H4A H 0.882708 0.277429 0.646742 0.088 Uiso 1 1 calc R U . . .
H4B H 0.795170 0.260300 0.627948 0.088 Uiso 1 1 calc R U . . .
H4C H 0.838547 0.229721 0.656883 0.088 Uiso 1 1 calc R U . . .
C30 C 0.2693(11) 0.4127(5) 0.5647(4) 0.056(6) Uani 1 1 d G . . . .
C76 C 0.1983(11) 0.3875(7) 0.5724(4) 0.082(8) Uani 1 1 d G . . . .
H76 H 0.171566 0.397718 0.589319 0.099 Uiso 1 1 calc R U . . .
C48 C 0.1673(10) 0.3471(6) 0.5546(5) 0.091(9) Uani 1 1 d G . . . .
H48 H 0.119846 0.330211 0.559717 0.109 Uiso 1 1 calc R U . . .
C56 C 0.2073(13) 0.3318(5) 0.5293(4) 0.100(10) Uani 1 1 d G . . . .
H56 H 0.186562 0.304766 0.517408 0.120 Uiso 1 1 calc R U . . .
C72 C 0.2783(13) 0.3570(6) 0.5217(4) 0.091(9) Uani 1 1 d G . . . .
H72 H 0.304999 0.346827 0.504702 0.109 Uiso 1 1 calc R U . . .
C54 C 0.3092(11) 0.3975(5) 0.5394(5) 0.082(9) Uani 1 1 d G . . . .
H54 H 0.356720 0.414335 0.534304 0.098 Uiso 1 1 calc R U . . .
C58 C 0.8643(11) 0.4694(5) 0.9555(4) 0.068(7) Uani 1 1 d G . . . .
H58 H 0.863860 0.437061 0.962185 0.082 Uiso 1 1 calc R U . . .
C36 C 0.9084(10) 0.4823(5) 0.9307(4) 0.053(4) Uani 1 1 d G U . . .
C60 C 0.9090(10) 0.5306(6) 0.9207(3) 0.063(7) Uani 1 1 d G . . . .
H60 H 0.938564 0.539236 0.904144 0.076 Uiso 1 1 calc R U . . .
C66 C 0.8655(12) 0.5661(4) 0.9355(4) 0.073(8) Uani 1 1 d G . . . .
H66 H 0.865877 0.598489 0.928809 0.088 Uiso 1 1 calc R U . . .
C24 C 0.8213(12) 0.5533(5) 0.9603(5) 0.090(9) Uani 1 1 d G . . . .
H24 H 0.792181 0.577028 0.970161 0.108 Uiso 1 1 calc R U . . .
C52 C 0.8207(11) 0.5049(6) 0.9703(4) 0.080(8) Uani 1 1 d G . . . .
H52 H 0.791173 0.496315 0.986851 0.096 Uiso 1 1 calc R U . . .
C40 C 0.7546(13) 0.4800(8) 0.8110(5) 0.038(4) Uani 1 1 d D . . . .
C74 C 0.3919(17) 0.2706(7) 0.6936(6) 0.056(6) Uani 1 1 d D . . . .
H74A H 0.344762 0.269089 0.705532 0.084 Uiso 1 1 calc R U . . .
H74B H 0.443940 0.276877 0.707550 0.084 Uiso 1 1 calc R U . . .
H74C H 0.396785 0.239980 0.682929 0.084 Uiso 1 1 calc R U . . .
C44 C 0.5344(11) 0.3072(7) 0.8400(5) 0.047(5) Uani 1 1 d D . . . .
H44A H 0.569306 0.328706 0.829453 0.070 Uiso 1 1 calc R U . . .
H44B H 0.556487 0.274475 0.839740 0.070 Uiso 1 1 calc R U . . .
H44C H 0.535068 0.317667 0.861476 0.070 Uiso 1 1 calc R U . . .
C46 C 0.7208(16) 0.3348(7) 0.6504(6) 0.066(7) Uani 1 1 d . . . . .
H46A H 0.676144 0.344430 0.662305 0.099 Uiso 1 1 calc R U . . .
H46B H 0.695713 0.322160 0.630246 0.099 Uiso 1 1 calc R U . . .
H46C H 0.755634 0.362726 0.647241 0.099 Uiso 1 1 calc R U . . .
C383 C 0.4186(13) 0.3622(7) 0.8086(6) 0.028(4) Uani 1 1 d . . . . .
C49 C 0.4232(16) 0.0698(7) 0.6509(6) 0.056(6) Uani 1 1 d D . . . .
H49A H 0.429963 0.081704 0.630217 0.084 Uiso 1 1 calc R U . . .
H49B H 0.381851 0.043750 0.648910 0.084 Uiso 1 1 calc R U . . .
H49C H 0.477170 0.057735 0.661187 0.084 Uiso 1 1 calc R U . . .
C103 C 1.0662(15) 0.4047(8) 0.6681(6) 0.041(4) Uani 1 1 d . . . . .
C209 C 0.3976(13) 0.4483(7) 0.8119(6) 0.031(3) Uani 1 1 d . U . . .
C3 C 0.8220(11) 0.4085(5) 0.5662(4) 0.058(6) Uani 1 1 d G . . . .
C199 C 0.8105(12) 0.3614(6) 0.5772(4) 0.083(9) Uani 1 1 d G . . . .
H199 H 0.782515 0.356612 0.594716 0.099 Uiso 1 1 calc R U . . .
C197 C 0.8407(13) 0.3215(4) 0.5618(5) 0.086(9) Uani 1 1 d G . . . .
H197 H 0.832931 0.290011 0.569139 0.104 Uiso 1 1 calc R U . . .
C372 C 0.8824(14) 0.3287(6) 0.5356(5) 0.108(11) Uani 1 1 d G . . . .
H372 H 0.902625 0.302010 0.525349 0.130 Uiso 1 1 calc R U . . .
C362 C 0.8940(13) 0.3758(7) 0.5247(4) 0.107(12) Uani 1 1 d G . . . .
H362 H 0.921902 0.380610 0.507135 0.128 Uiso 1 1 calc R U . . .
C378 C 0.8638(12) 0.4157(5) 0.5400(5) 0.098(10) Uani 1 1 d G . . . .
H378 H 0.871485 0.447211 0.532711 0.118 Uiso 1 1 calc R U . . .
C374 C 0.8001(14) 0.3311(7) 0.8404(6) 0.054(6) Uani 1 1 d . . . . .
H37D H 0.757319 0.345247 0.824820 0.080 Uiso 1 1 calc R U . . .
H37E H 0.844268 0.354749 0.846650 0.080 Uiso 1 1 calc R U . . .
H37F H 0.774214 0.321528 0.858537 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4214(13) 0.4483(8) 0.8785(6) 0.037(3) Uani 1 1 d . U . . .
C97 C 0.9890(12) 0.4332(6) 0.8618(5) 0.031(4) Uani 1 1 d . . . . .
H97 H 1.042243 0.426423 0.873312 0.037 Uiso 1 1 calc R U . . .
C358 C 1.1323(12) 0.3943(7) 0.8228(5) 0.041(4) Uani 1 1 d D . . . .
C25 C 0.6704(15) 0.4989(9) 0.8269(6) 0.051(4) Uani 1 1 d . . . . .
C201 C 0.9623(10) 0.3547(6) 0.9167(3) 0.058(7) Uani 1 1 d G . . . .
H201 H 0.922855 0.350646 0.898517 0.069 Uiso 1 1 calc R U . . .
C366 C 0.9825(9) 0.4014(5) 0.9282(4) 0.051(5) Uani 1 1 d G . . . .
C376 C 1.0415(9) 0.4075(4) 0.9553(4) 0.056(7) Uani 1 1 d G . . . .
H376 H 1.055048 0.438767 0.963090 0.067 Uiso 1 1 calc R U . . .
C296 C 1.0803(9) 0.3669(6) 0.9709(3) 0.058(7) Uani 1 1 d G . . . .
H296 H 1.119734 0.371023 0.989025 0.069 Uiso 1 1 calc R U . . .
C298 C 1.0601(11) 0.3202(5) 0.9593(4) 0.070(8) Uani 1 1 d G . . . .
H298 H 1.085983 0.293090 0.969707 0.084 Uiso 1 1 calc R U . . .
C344 C 1.0011(11) 0.3141(4) 0.9322(4) 0.079(9) Uani 1 1 d G . . . .
H344 H 0.987545 0.282901 0.924453 0.095 Uiso 1 1 calc R U . . .
C300 C 0.7953(9) 0.2296(5) 0.9542(4) 0.063(7) Uani 1 1 d G . . . .
H300 H 0.758570 0.252999 0.960694 0.076 Uiso 1 1 calc R U . . .
C354 C 0.8788(10) 0.2257(6) 0.9696(4) 0.074(8) Uani 1 1 d G . . . .
H354 H 0.897862 0.246430 0.986388 0.089 Uiso 1 1 calc R U . . .
C348 C 0.9337(8) 0.1908(6) 0.9599(4) 0.078(8) Uani 1 1 d G . . . .
H348 H 0.989581 0.188159 0.970221 0.094 Uiso 1 1 calc R U . . .
C302 C 0.9052(10) 0.1598(6) 0.9348(4) 0.090(10) Uani 1 1 d G . . . .
H302 H 0.942010 0.136456 0.928360 0.108 Uiso 1 1 calc R U . . .
C294 C 0.8218(11) 0.1637(5) 0.9194(3) 0.065(7) Uani 1 1 d G . . . .
H294 H 0.802719 0.143024 0.902665 0.078 Uiso 1 1 calc R U . . .
C340 C 0.7668(8) 0.1987(6) 0.9291(4) 0.056(6) Uani 1 1 d G . . . .
C332 C 0.2044(10) 0.5923(8) 0.6548(5) 0.053(6) Uani 1 1 d D . . . .
H33A H 0.167568 0.584131 0.670085 0.080 Uiso 1 1 calc R U . . .
H33B H 0.198199 0.568322 0.638192 0.080 Uiso 1 1 calc R U . . .
H33C H 0.189082 0.623944 0.645972 0.080 Uiso 1 1 calc R U . . .
C290 C 1.1297(13) 0.3522(7) 0.8466(5) 0.052(6) Uani 1 1 d D . . . .
H29A H 1.083916 0.330201 0.838992 0.078 Uiso 1 1 calc R U . . .
H29B H 1.120445 0.365178 0.866716 0.078 Uiso 1 1 calc R U . . .
H29C H 1.183202 0.334817 0.848873 0.078 Uiso 1 1 calc R U . . .
C320 C 0.3508(17) 0.6288(8) 0.7999(6) 0.060(6) Uani 1 1 d . . . . .
H32A H 0.400499 0.630806 0.789237 0.090 Uiso 1 1 calc R U . . .
H32B H 0.343366 0.659183 0.810419 0.090 Uiso 1 1 calc R U . . .
H32C H 0.301143 0.622353 0.784720 0.090 Uiso 1 1 calc R U . . .
C324 C 0.5181(12) 0.1741(7) 0.6658(5) 0.026(4) Uani 1 1 d D . . . .
C330 C 0.3921(14) 0.4043(8) 0.7638(6) 0.031(3) Uani 1 1 d . U . . .
C334 C 0.3527(15) 0.0882(9) 0.6980(6) 0.057(5) Uani 1 1 d D . . . .
H33G H 0.397777 0.078093 0.714157 0.086 Uiso 1 1 calc R U . . .
H33H H 0.319268 0.060302 0.690245 0.086 Uiso 1 1 calc R U . . .
H33I H 0.316646 0.111495 0.706610 0.086 Uiso 1 1 calc R U . . .
C250 C 0.4040(12) 0.1364(7) 0.8462(6) 0.056(6) Uani 1 1 d . . . . .
H25A H 0.438608 0.156442 0.861439 0.085 Uiso 1 1 calc R U . . .
H25B H 0.373851 0.112644 0.856997 0.085 Uiso 1 1 calc R U . . .
H25C H 0.363566 0.156561 0.833169 0.085 Uiso 1 1 calc R U . . .
C270 C 0.6992(14) 0.4875(8) 0.6865(6) 0.039(4) Uani 1 1 d . . . . .
C264 C 0.4355(12) 0.4053(6) 0.8613(5) 0.033(3) Uani 1 1 d . U . . .
H264 H 0.456332 0.377492 0.872286 0.040 Uiso 1 1 calc R U . . .
C286 C 0.5098(13) 0.0670(6) 0.8435(5) 0.045(5) Uani 1 1 d D U . . .
H28A H 0.551655 0.053869 0.831535 0.067 Uiso 1 1 calc R U . . .
H28B H 0.469308 0.042008 0.846913 0.067 Uiso 1 1 calc R U . . .
H28C H 0.537793 0.078616 0.863549 0.067 Uiso 1 1 calc R U . . .
C256 C 0.9132(12) 0.2596(8) 0.8468(6) 0.057(6) Uani 1 1 d . . . . .
H25D H 0.895077 0.251830 0.866818 0.085 Uiso 1 1 calc R U . . .
H25E H 0.961626 0.281197 0.850171 0.085 Uiso 1 1 calc R U . . .
H25F H 0.928911 0.230093 0.836915 0.085 Uiso 1 1 calc R U . . .
C288 C 0.3943(10) 0.4070(5) 0.9282(4) 0.051(5) Uani 1 1 d G . . . .
C228 C 0.3132(10) 0.3905(6) 0.9156(3) 0.065(7) Uani 1 1 d G . . . .
H228 H 0.283564 0.405759 0.897874 0.078 Uiso 1 1 calc R U . . .
C244 C 0.2765(9) 0.3513(6) 0.9294(4) 0.086(9) Uani 1 1 d G . . . .
H244 H 0.222256 0.340271 0.921014 0.104 Uiso 1 1 calc R U . . .
C258 C 0.3209(11) 0.3285(5) 0.9559(4) 0.089(10) Uani 1 1 d G . . . .
H258 H 0.296279 0.302237 0.965157 0.107 Uiso 1 1 calc R U . . .
C268 C 0.4019(11) 0.3449(5) 0.9685(3) 0.061(7) Uani 1 1 d G . . . .
H268 H 0.431611 0.329690 0.986159 0.073 Uiso 1 1 calc R U . . .
C276 C 0.4387(9) 0.3842(5) 0.9546(4) 0.058(6) Uani 1 1 d G . . . .
H276 H 0.492920 0.395178 0.963020 0.069 Uiso 1 1 calc R U . . .
C230 C 1.1357(15) 0.3871(8) 0.6922(6) 0.050(5) Uani 1 1 d . . . . .
H23A H 1.157306 0.413858 0.705581 0.076 Uiso 1 1 calc R U . . .
H23B H 1.181170 0.373789 0.682040 0.076 Uiso 1 1 calc R U . . .
H23C H 1.113948 0.362193 0.704838 0.076 Uiso 1 1 calc R U . . .
C140 C 0.2796(15) 0.5866(8) 0.8429(6) 0.061(6) Uani 1 1 d . . . . .
H14G H 0.261839 0.619906 0.845016 0.092 Uiso 1 1 calc R U . . .
H14H H 0.292582 0.572151 0.863521 0.092 Uiso 1 1 calc R U . . .
H14I H 0.234277 0.568579 0.830712 0.092 Uiso 1 1 calc R U . . .
C180 C 0.4418(11) 0.3082(8) 0.8228(6) 0.045(4) Uani 1 1 d D . . . .
C116 C 0.5526(12) 0.4613(8) 0.6534(6) 0.068(7) Uani 1 1 d . . . . .
H11A H 0.570486 0.458868 0.632832 0.102 Uiso 1 1 calc R U . . .
H11B H 0.492351 0.468379 0.651074 0.102 Uiso 1 1 calc R U . . .
H11C H 0.563687 0.430969 0.664459 0.102 Uiso 1 1 calc R U . . .
C96 C 0.4730(11) 0.4833(5) 0.9305(4) 0.058(6) Uani 1 1 d G . . . .
C198 C 0.4414(10) 0.5022(5) 0.9568(5) 0.074(8) Uani 1 1 d G . . . .
H198 H 0.392620 0.488699 0.963342 0.089 Uiso 1 1 calc R U . . .
C158 C 0.4826(12) 0.5413(6) 0.9733(4) 0.081(9) Uani 1 1 d G . . . .
H158 H 0.461399 0.553901 0.990897 0.097 Uiso 1 1 calc R U . . .
C146 C 0.5555(12) 0.5615(5) 0.9635(4) 0.077(8) Uani 1 1 d G . . . .
H146 H 0.583030 0.587614 0.974561 0.093 Uiso 1 1 calc R U . . .
C144 C 0.5871(10) 0.5426(6) 0.9372(4) 0.072(8) Uani 1 1 d G . . . .
H144 H 0.635883 0.556126 0.930671 0.087 Uiso 1 1 calc R U . . .
C130 C 0.5459(11) 0.5035(6) 0.9207(3) 0.063(7) Uani 1 1 d G . . . .
H130 H 0.567104 0.490924 0.903116 0.076 Uiso 1 1 calc R U . . .
C100 C 1.0942(11) 0.4426(8) 0.6497(6) 0.051(5) Uani 1 1 d . U . . .
H10A H 1.112190 0.429091 0.630974 0.076 Uiso 1 1 calc R U . . .
H10B H 1.141510 0.459276 0.661798 0.076 Uiso 1 1 calc R U . . .
H10C H 1.048166 0.465222 0.643964 0.076 Uiso 1 1 calc R U . . .
C170 C 0.3633(15) 0.5853(8) 0.8254(6) 0.046(4) Uani 1 1 d . . . . .
C108 C 0.6119(13) 0.5492(6) 0.6516(5) 0.052(6) Uani 1 1 d D . . . .
H10D H 0.618894 0.578186 0.664387 0.078 Uiso 1 1 calc R U . . .
H10E H 0.560670 0.551929 0.636645 0.078 Uiso 1 1 calc R U . . .
H10F H 0.660413 0.545328 0.640543 0.078 Uiso 1 1 calc R U . . .
C188 C 0.5577(15) 0.5203(8) 0.7005(5) 0.059(6) Uani 1 1 d D . . . .
H18A H 0.558495 0.493931 0.715442 0.089 Uiso 1 1 calc R U . . .
H18B H 0.499482 0.528490 0.692582 0.089 Uiso 1 1 calc R U . . .
H18C H 0.585880 0.548282 0.710825 0.089 Uiso 1 1 calc R U . . .
C160 C 0.4024(16) 0.0822(8) 0.7990(6) 0.056(6) Uani 1 1 d . . . . .
H16A H 0.367120 0.105354 0.786321 0.084 Uiso 1 1 calc R U . . .
H16B H 0.366715 0.059955 0.808720 0.084 Uiso 1 1 calc R U . . .
H16C H 0.436311 0.064239 0.785963 0.084 Uiso 1 1 calc R U . . .
C200 C 0.4318(16) 0.2666(8) 0.7980(6) 0.060(6) Uani 1 1 d . . . . .
H20A H 0.479329 0.267263 0.786168 0.089 Uiso 1 1 calc R U . . .
H20B H 0.379380 0.271015 0.783872 0.089 Uiso 1 1 calc R U . . .
H20C H 0.430488 0.235620 0.808530 0.089 Uiso 1 1 calc R U . . .
C136 C 0.6027(9) 0.2044(6) 0.9273(4) 0.055(6) Uani 1 1 d G . . . .
C192 C 0.5302(12) 0.2314(6) 0.9158(3) 0.073(8) Uani 1 1 d G . . . .
H192 H 0.527896 0.248190 0.896815 0.088 Uiso 1 1 calc R U . . .
C122 C 0.4611(10) 0.2332(6) 0.9328(4) 0.100(10) Uani 1 1 d G . . . .
H122 H 0.412581 0.251191 0.925128 0.121 Uiso 1 1 calc R U . . .
C88 C 0.4645(10) 0.2080(7) 0.9612(4) 0.083(8) Uani 1 1 d G . . . .
H88 H 0.418284 0.209231 0.972598 0.099 Uiso 1 1 calc R U . . .
C202 C 0.5370(11) 0.1811(6) 0.9727(4) 0.087(9) Uani 1 1 d G . . . .
H202 H 0.539302 0.164270 0.991754 0.105 Uiso 1 1 calc R U . . .
C126 C 0.6061(9) 0.1793(6) 0.9558(5) 0.080(8) Uani 1 1 d G . . . .
H126 H 0.654618 0.161269 0.963442 0.096 Uiso 1 1 calc R U . . .
C128 C 1.0425(13) 0.3581(7) 0.6478(6) 0.058(6) Uani 1 1 d . . . . .
H12A H 1.043123 0.330145 0.661486 0.088 Uiso 1 1 calc R U . . .
H12B H 1.083435 0.353460 0.633427 0.088 Uiso 1 1 calc R U . . .
H12C H 0.986308 0.361880 0.636119 0.088 Uiso 1 1 calc R U . . .
C138 C 0.6024(15) 0.5161(9) 0.8001(6) 0.059(6) Uani 1 1 d . . . . .
H13A H 0.629458 0.533795 0.784773 0.088 Uiso 1 1 calc R U . . .
H13B H 0.562130 0.536960 0.808485 0.088 Uiso 1 1 calc R U . . .
H13C H 0.572894 0.488205 0.790128 0.088 Uiso 1 1 calc R U . . .
C176 C 0.6934(11) 0.1666(5) 0.5773(3) 0.059(7) Uani 1 1 d G . . . .
H176 H 0.685359 0.146064 0.594019 0.071 Uiso 1 1 calc R U . . .
C190 C 0.7709(9) 0.1662(6) 0.5653(4) 0.076(8) Uani 1 1 d G . . . .
H190 H 0.814660 0.145359 0.573849 0.091 Uiso 1 1 calc R U . . .
C216 C 0.7829(9) 0.1969(7) 0.5403(4) 0.088(9) Uani 1 1 d G . . . .
H216 H 0.834754 0.196649 0.532230 0.106 Uiso 1 1 calc R U . . .
C222 C 0.7175(11) 0.2281(6) 0.5275(4) 0.081(9) Uani 1 1 d G . . . .
H222 H 0.725548 0.248645 0.510780 0.097 Uiso 1 1 calc R U . . .
C371 C 0.6400(9) 0.2285(5) 0.5395(4) 0.064(7) Uani 1 1 d G . . . .
H371 H 0.596247 0.249350 0.530949 0.076 Uiso 1 1 calc R U . . .
C93 C 0.6280(8) 0.1978(6) 0.5645(4) 0.053(6) Uani 1 1 d G . . . .
C365 C 0.6927(14) 0.5443(8) 0.8489(6) 0.059(7) Uani 1 1 d . . . . .
H36A H 0.730709 0.534430 0.867354 0.089 Uiso 1 1 calc R U . . .
H36B H 0.641034 0.557356 0.855096 0.089 Uiso 1 1 calc R U . . .
H36C H 0.720007 0.568787 0.837675 0.089 Uiso 1 1 calc R U . . .
C355 C 0.3618(13) 0.6134(7) 0.6498(5) 0.055(6) Uani 1 1 d D . . . .
H35A H 0.359371 0.648503 0.649650 0.082 Uiso 1 1 calc R U . . .
H35B H 0.346729 0.601377 0.628610 0.082 Uiso 1 1 calc R U . . .
H35C H 0.418746 0.602971 0.657892 0.082 Uiso 1 1 calc R U . . .
C379 C 0.8829(15) 0.3085(8) 0.7977(6) 0.056(5) Uani 1 1 d . . . . .
H37G H 0.917339 0.284602 0.788804 0.084 Uiso 1 1 calc R U . . .
H37H H 0.918155 0.335547 0.805681 0.084 Uiso 1 1 calc R U . . .
H37I H 0.838473 0.319783 0.781631 0.084 Uiso 1 1 calc R U . . .
C91 C 0.4507(14) 0.3117(6) 0.6499(6) 0.047(5) Uani 1 1 d . . . . .
H91A H 0.472171 0.279009 0.648972 0.071 Uiso 1 1 calc R U . . .
H91B H 0.495388 0.332660 0.659938 0.071 Uiso 1 1 calc R U . . .
H91C H 0.431670 0.323332 0.628912 0.071 Uiso 1 1 calc R U . . .
C373 C 1.1719(15) 0.3826(8) 0.7934(6) 0.052(5) Uani 1 1 d . . . . .
H37A H 1.232012 0.390022 0.797026 0.078 Uiso 1 1 calc R U . . .
H37B H 1.144672 0.401871 0.776053 0.078 Uiso 1 1 calc R U . . .
H37C H 1.164102 0.348520 0.788463 0.078 Uiso 1 1 calc R U . . .
C87 C 0.6048(14) 0.5044(7) 0.6730(5) 0.051(4) Uani 1 1 d D . . . .
C181 C 1.1798(12) 0.4385(8) 0.8396(6) 0.046(5) Uani 1 1 d . U . . .
H18D H 1.160318 0.443710 0.859613 0.069 Uiso 1 1 calc R U . . .
H18E H 1.168384 0.467175 0.826661 0.069 Uiso 1 1 calc R U . . .
H18F H 1.240340 0.432189 0.842792 0.069 Uiso 1 1 calc R U . . .
C384 C 0.6324(16) 0.4595(8) 0.8452(6) 0.067(6) Uani 1 1 d . . . . .
H38A H 0.632421 0.429110 0.834012 0.100 Uiso 1 1 calc R U . . .
H38B H 0.574661 0.468168 0.847677 0.100 Uiso 1 1 calc R U . . .
H38C H 0.665925 0.456220 0.865678 0.100 Uiso 1 1 calc R U . . .
C85 C 0.4517(16) 0.6040(6) 0.8494(6) 0.059(6) Uani 1 1 d . . . . .
H85A H 0.501689 0.596784 0.839670 0.088 Uiso 1 1 calc R U . . .
H85B H 0.455365 0.587113 0.869272 0.088 Uiso 1 1 calc R U . . .
H85C H 0.448467 0.638541 0.852889 0.088 Uiso 1 1 calc R U . . .
C171 C 0.4269(10) 0.5101(6) 0.5778(3) 0.068(8) Uani 1 1 d G . . . .
H171 H 0.455469 0.495436 0.595943 0.081 Uiso 1 1 calc R U . . .
C359 C 0.4667(9) 0.5468(6) 0.5627(4) 0.091(9) Uani 1 1 d G . . . .
H359 H 0.521898 0.556804 0.570753 0.109 Uiso 1 1 calc R U . . .
C351 C 0.4241(11) 0.5687(5) 0.5356(4) 0.076(8) Uani 1 1 d G . . . .
H351 H 0.450681 0.593296 0.525515 0.091 Uiso 1 1 calc R U . . .
C361 C 0.3416(11) 0.5538(5) 0.5236(4) 0.080(8) Uani 1 1 d G . . . .
H361 H 0.313036 0.568421 0.505466 0.096 Uiso 1 1 calc R U . . .
C95 C 0.3018(9) 0.5170(5) 0.5387(4) 0.058(6) Uani 1 1 d G . . . .
H95 H 0.246606 0.507054 0.530657 0.069 Uiso 1 1 calc R U . . .
C367 C 0.3445(10) 0.4952(5) 0.5658(4) 0.052(5) Uani 1 1 d G . . . .


_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
N137 C225 1.37(2) . ?
N137 C9 1.27(2) . ?
N275 C117 1.35(2) . ?
N275 C65 1.29(3) . ?
N227 C115 1.40(3) . ?
N227 C30 1.47(2) . ?
N227 C367 1.47(2) . ?
N133 C67 1.31(2) . ?
N133 C243 1.39(2) . ?
N255 C309 1.44(3) . ?
N255 C41 1.51(2) . ?
N255 C93 1.40(2) . ?
N221 C383 1.26(3) . ?
N221 C330 1.32(2) . ?
N271 C251 1.43(2) . ?
N271 C83 1.44(2) . ?
N271 C3 1.41(2) . ?
C107 C129 1.39(3) . ?
C107 C269 1.423(16) . ?
C107 C261 1.434(17) . ?
N131 C17 1.386(16) . ?
N131 C40 1.370(16) . ?
C129 C231 1.41(3) . ?
C129 C79 1.49(3) . ?
N63 C61 1.37(2) . ?
N63 C55 1.32(2) . ?
C115 C109 1.412(16) . ?
C115 C127 1.412(16) . ?
N215 C229 1.28(2) . ?
N215 C33 1.37(3) . ?
C109 H109 0.9300 . ?
C109 C269 1.377(17) . ?
C269 C233 1.46(3) . ?
C125 C273 1.32(3) . ?
C125 C111 1.49(3) . ?
C125 C33 1.47(3) . ?
N265 C235 1.23(3) . ?
N265 C111 1.43(2) . ?
C267 C67 1.53(3) . ?
C267 C374 1.60(3) . ?
C267 C256 1.51(3) . ?
C267 C379 1.60(3) . ?
N27 C105 1.42(2) . ?
N27 C299 1.34(3) . ?
C231 N253 1.41(2) . ?
C231 C117 1.43(3) . ?
C61 C225 1.38(3) . ?
C61 C237 1.54(3) . ?
C67 C287 1.50(2) . ?
N253 C233 1.33(3) . ?
C235 C113 1.58(3) . ?
C235 C81 1.44(3) . ?
C2 C225 1.45(3) . ?
C2 C17 1.384(17) . ?
C2 C145 1.384(16) . ?
C217 C145 1.398(17) . ?
C217 C301 1.33(3) . ?
C217 C40 1.412(17) . ?
N135 C239 1.50(3) . ?
N135 C270 1.30(3) . ?
C233 C337 1.53(3) . ?
C219 C145 1.53(3) . ?
C219 C9 1.50(3) . ?
C219 C97 1.31(3) . ?
C127 H127 0.9300 . ?
C127 C261 1.389(16) . ?
C55 C241 1.46(2) . ?
C55 C103 1.44(3) . ?
C53 C59 1.51(3) . ?
C53 C163 1.56(2) . ?
C53 C74 1.55(2) . ?
C53 C91 1.51(3) . ?
C273 C81 1.412(16) . ?
C273 C324 1.378(16) . ?
C17 C239 1.34(3) . ?
C57 H57 0.9300 . ?
C57 C309 1.422(16) . ?
C57 C324 1.378(16) . ?
C111 C243 1.39(3) . ?
C243 C313 1.44(3) . ?
C7 C65 1.44(3) . ?
C7 C289 1.32(3) . ?
C7 C209 1.51(3) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C117 C12 1.33(3) . ?
C113 C147 1.53(3) . ?
C113 C4 1.51(3) . ?
C113 C46 1.67(3) . ?
C237 C239 1.39(3) . ?
C237 C211 1.34(2) . ?
N259 C157 1.42(3) . ?
N259 C36 1.43(2) . ?
N259 C366 1.50(2) . ?
C65 C170 1.49(3) . ?
C261 C163 1.48(3) . ?
C229 C323 1.526(18) . ?
C229 C324 1.46(3) . ?
C123 H123 0.9300 . ?
C123 C309 1.371(16) . ?
C123 C81 1.372(16) . ?
C105 C33 1.29(3) . ?
C105 C313 1.37(3) . ?
C263 H263 0.9300 . ?
C263 C15 1.3900 . ?
C263 C251 1.3900 . ?
C15 C211 1.3900 . ?
C15 C270 1.50(3) . ?
C211 C241 1.3900 . ?
C241 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C251 1.3900 . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C141 C337 1.52(3) . ?
C5 H5 0.9300 . ?
C5 C297 1.3900 . ?
C5 C293 1.3900 . ?
C297 C151 1.3900 . ?
C297 N159 1.43(2) . ?
C151 H151 0.9300 . ?
C151 C287 1.3900 . ?
C287 C305 1.3900 . ?
C305 C293 1.3900 . ?
C305 C313 1.42(2) . ?
C293 C299 1.48(3) . ?
C9 C358 1.55(2) . ?
N19 C13 1.46(3) . ?
N19 C288 1.41(2) . ?
N19 C96 1.39(2) . ?
C79 N325 1.41(2) . ?
C79 C330 1.36(3) . ?
C301 H301 0.9300 . ?
C301 C157 1.41(3) . ?
C283 C299 1.47(3) . ?
C283 C250 1.55(3) . ?
C283 C286 1.540(7) . ?
C283 C160 1.55(3) . ?
C83 C155 1.3900 . ?
C83 C149 1.3900 . ?
C155 H155 0.9300 . ?
C155 C71 1.3900 . ?
C71 H71 0.9300 . ?
C71 C321 1.3900 . ?
C321 H321 0.9300 . ?
C321 C161 1.3900 . ?
C161 H161 0.9300 . ?
C161 C149 1.3900 . ?
C149 H149 0.9300 . ?
C289 H289 0.9300 . ?
C289 C13 1.37(3) . ?
C307 C383 1.44(3) . ?
C307 C209 1.45(3) . ?
C307 C264 1.34(3) . ?
C147 H14J 0.9600 . ?
C147 H14K 0.9600 . ?
C147 H14L 0.9600 . ?
N159 C340 1.43(2) . ?
N159 C136 1.50(2) . ?
C157 C97 1.37(3) . ?
C323 C335 1.521(18) . ?
C323 C49 1.552(18) . ?
C323 C334 1.534(18) . ?
N325 C163 1.30(3) . ?
C333 H333 0.9300 . ?
C333 C41 1.3900 . ?
C333 C139 1.3900 . ?
C41 C329 1.3900 . ?
C329 H329 0.9300 . ?
C329 C75 1.3900 . ?
C75 H75 0.9300 . ?
C75 C277 1.3900 . ?
C277 H277 0.9300 . ?
C277 C139 1.3900 . ?
C139 H139 0.9300 . ?
C337 C332 1.542(7) . ?
C337 C355 1.539(7) . ?
C335 H33D 0.9600 . ?
C335 H33E 0.9600 . ?
C335 H33F 0.9600 . ?
C12 C209 1.35(3) . ?
C12 C330 1.43(3) . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C14 H14F 0.9600 . ?
C14 C180 1.52(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C30 C76 1.3900 . ?
C30 C54 1.3900 . ?
C76 H76 0.9300 . ?
C76 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C72 1.3900 . ?
C72 H72 0.9300 . ?
C72 C54 1.3900 . ?
C54 H54 0.9300 . ?
C58 H58 0.9300 . ?
C58 C36 1.3900 . ?
C58 C52 1.3900 . ?
C36 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C66 1.3900 . ?
C66 H66 0.9300 . ?
C66 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C52 1.3900 . ?
C52 H52 0.9300 . ?
C40 C25 1.65(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C180 1.539(7) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C383 C180 1.62(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C103 C230 1.48(3) . ?
C103 C100 1.41(3) . ?
C103 C128 1.55(3) . ?
C3 C199 1.3900 . ?
C3 C378 1.3900 . ?
C199 H199 0.9300 . ?
C199 C197 1.3900 . ?
C197 H197 0.9300 . ?
C197 C372 1.3900 . ?
C372 H372 0.9300 . ?
C372 C362 1.3900 . ?
C362 H362 0.9300 . ?
C362 C378 1.3900 . ?
C378 H378 0.9300 . ?
C374 H37D 0.9600 . ?
C374 H37E 0.9600 . ?
C374 H37F 0.9600 . ?
C13 C264 1.42(3) . ?
C97 H97 0.9300 . ?
C358 C290 1.540(6) . ?
C358 C373 1.51(3) . ?
C358 C181 1.54(3) . ?
C25 C138 1.53(3) . ?
C25 C365 1.57(3) . ?
C25 C384 1.50(3) . ?
C201 H201 0.9300 . ?
C201 C366 1.3900 . ?
C201 C344 1.3900 . ?
C366 C376 1.3900 . ?
C376 H376 0.9300 . ?
C376 C296 1.3900 . ?
C296 H296 0.9300 . ?
C296 C298 1.3900 . ?
C298 H298 0.9300 . ?
C298 C344 1.3900 . ?
C344 H344 0.9300 . ?
C300 H300 0.9300 . ?
C300 C354 1.3900 . ?
C300 C340 1.3900 . ?
C354 H354 0.9300 . ?
C354 C348 1.3900 . ?
C348 H348 0.9300 . ?
C348 C302 1.3900 . ?
C302 H302 0.9300 . ?
C302 C294 1.3900 . ?
C294 H294 0.9300 . ?
C294 C340 1.3900 . ?
C332 H33A 0.9600 . ?
C332 H33B 0.9600 . ?
C332 H33C 0.9600 . ?
C290 H29A 0.9600 . ?
C290 H29B 0.9600 . ?
C290 H29C 0.9600 . ?
C320 H32A 0.9600 . ?
C320 H32B 0.9600 . ?
C320 H32C 0.9600 . ?
C320 C170 1.61(3) . ?
C334 H33G 0.9600 . ?
C334 H33H 0.9600 . ?
C334 H33I 0.9600 . ?
C250 H25A 0.9600 . ?
C250 H25B 0.9600 . ?
C250 H25C 0.9600 . ?
C270 C87 1.59(3) . ?
C264 H264 0.9300 . ?
C286 H28A 0.9600 . ?
C286 H28B 0.9600 . ?
C286 H28C 0.9600 . ?
C256 H25D 0.9600 . ?
C256 H25E 0.9600 . ?
C256 H25F 0.9600 . ?
C288 C228 1.3900 . ?
C288 C276 1.3900 . ?
C228 H228 0.9300 . ?
C228 C244 1.3900 . ?
C244 H244 0.9300 . ?
C244 C258 1.3900 . ?
C258 H258 0.9300 . ?
C258 C268 1.3900 . ?
C268 H268 0.9300 . ?
C268 C276 1.3900 . ?
C276 H276 0.9300 . ?
C230 H23A 0.9600 . ?
C230 H23B 0.9600 . ?
C230 H23C 0.9600 . ?
C140 H14G 0.9600 . ?
C140 H14H 0.9600 . ?
C140 H14I 0.9600 . ?
C140 C170 1.60(3) . ?
C180 C200 1.55(3) . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C116 C87 1.60(3) . ?
C96 C198 1.3900 . ?
C96 C130 1.3900 . ?
C198 H198 0.9300 . ?
C198 C158 1.3900 . ?
C158 H158 0.9300 . ?
C158 C146 1.3900 . ?
C146 H146 0.9300 . ?
C146 C144 1.3900 . ?
C144 H144 0.9300 . ?
C144 C130 1.3900 . ?
C130 H130 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C170 C85 1.69(3) . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C108 C87 1.538(7) . ?
C188 H18A 0.9600 . ?
C188 H18B 0.9600 . ?
C188 H18C 0.9600 . ?
C188 C87 1.539(7) . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
C200 H20A 0.9600 . ?
C200 H20B 0.9600 . ?
C200 H20C 0.9600 . ?
C136 C192 1.3900 . ?
C136 C126 1.3900 . ?
C192 H192 0.9300 . ?
C192 C122 1.3900 . ?
C122 H122 0.9300 . ?
C122 C88 1.3900 . ?
C88 H88 0.9300 . ?
C88 C202 1.3900 . ?
C202 H202 0.9300 . ?
C202 C126 1.3900 . ?
C126 H126 0.9300 . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C138 H13A 0.9600 . ?
C138 H13B 0.9600 . ?
C138 H13C 0.9600 . ?
C176 H176 0.9300 . ?
C176 C190 1.3900 . ?
C176 C93 1.3900 . ?
C190 H190 0.9300 . ?
C190 C216 1.3900 . ?
C216 H216 0.9300 . ?
C216 C222 1.3900 . ?
C222 H222 0.9300 . ?
C222 C371 1.3900 . ?
C371 H371 0.9300 . ?
C371 C93 1.3900 . ?
C365 H36A 0.9600 . ?
C365 H36B 0.9600 . ?
C365 H36C 0.9600 . ?
C355 H35A 0.9600 . ?
C355 H35B 0.9600 . ?
C355 H35C 0.9600 . ?
C379 H37G 0.9600 . ?
C379 H37H 0.9600 . ?
C379 H37I 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C373 H37A 0.9600 . ?
C373 H37B 0.9600 . ?
C373 H37C 0.9600 . ?
C181 H18D 0.9600 . ?
C181 H18E 0.9600 . ?
C181 H18F 0.9600 . ?
C384 H38A 0.9600 . ?
C384 H38B 0.9600 . ?
C384 H38C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C171 H171 0.9300 . ?
C171 C359 1.3900 . ?
C171 C367 1.3900 . ?
C359 H359 0.9300 . ?
C359 C351 1.3900 . ?
C351 H351 0.9300 . ?
C351 C361 1.3900 . ?
C361 H361 0.9300 . ?
C361 C95 1.3900 . ?
C95 H95 0.9300 . ?
C95 C367 1.3900 . ?

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
C9 N137 C225 123.8(19) . . ?
C65 N275 C117 115.0(19) . . ?
C115 N227 C30 120.4(16) . . ?
C115 N227 C367 119.0(17) . . ?
C30 N227 C367 119.7(18) . . ?
C67 N133 C243 121.7(19) . . ?
C309 N255 C41 118.5(15) . . ?
C93 N255 C309 124.6(17) . . ?
C93 N255 C41 116.6(17) . . ?
C383 N221 C330 118.3(19) . . ?
C251 N271 C83 117.7(15) . . ?
C3 N271 C251 120.9(16) . . ?
C3 N271 C83 121.3(18) . . ?
C129 C107 C269 117.6(17) . . ?
C129 C107 C261 116.2(17) . . ?
C269 C107 C261 125(2) . . ?
C40 N131 C17 112.5(18) . . ?
C107 C129 C231 122.8(19) . . ?
C107 C129 C79 122.7(19) . . ?
C231 C129 C79 114(2) . . ?
C55 N63 C61 130(2) . . ?
N227 C115 C109 123.1(17) . . ?
N227 C115 C127 119.7(16) . . ?
C109 C115 C127 117.0(19) . . ?
C229 N215 C33 124.0(19) . . ?
C115 C109 H109 117.6 . . ?
C269 C109 C115 124.8(19) . . ?
C269 C109 H109 117.6 . . ?
C107 C269 C233 119.5(19) . . ?
C109 C269 C107 113.5(19) . . ?
C109 C269 C233 125.6(17) . . ?
C273 C125 C111 120.4(19) . . ?
C273 C125 C33 125(2) . . ?
C33 C125 C111 115(2) . . ?
C235 N265 C111 125(2) . . ?
C67 C267 C374 104.3(18) . . ?
C67 C267 C379 106(2) . . ?
C256 C267 C67 121.5(19) . . ?
C256 C267 C374 116(2) . . ?
C256 C267 C379 105.9(19) . . ?
C379 C267 C374 101.1(18) . . ?
C299 N27 C105 122(2) . . ?
C129 C231 N253 117(2) . . ?
C129 C231 C117 124(2) . . ?
N253 C231 C117 118.7(19) . . ?
N63 C61 C225 130(2) . . ?
N63 C61 C237 114(2) . . ?
C225 C61 C237 116.4(19) . . ?
N133 C67 C267 118(2) . . ?
N133 C67 C287 118.5(19) . . ?
C287 C67 C267 124(2) . . ?
C233 N253 C231 123.5(18) . . ?
N265 C235 C113 113(2) . . ?
N265 C235 C81 117(2) . . ?
C81 C235 C113 130(2) . . ?
C17 C2 C225 119.2(19) . . ?
C17 C2 C145 120.0(19) . . ?
C145 C2 C225 119.7(17) . . ?
C145 C217 C40 117(2) . . ?
C301 C217 C145 116.6(19) . . ?
C301 C217 C40 126.2(18) . . ?
C270 N135 C239 116.1(18) . . ?
C269 C233 C337 121(2) . . ?
N253 C233 C269 118.6(18) . . ?
N253 C233 C337 119.9(19) . . ?
C9 C219 C145 112.7(19) . . ?
C97 C219 C145 114.7(19) . . ?
C97 C219 C9 132(2) . . ?
N137 C225 C61 118(2) . . ?
N137 C225 C2 120(2) . . ?
C61 C225 C2 122(2) . . ?
C115 C127 H127 118.5 . . ?
C261 C127 C115 123.0(18) . . ?
C261 C127 H127 118.5 . . ?
N63 C55 C241 114.3(18) . . ?
N63 C55 C103 111(2) . . ?
C103 C55 C241 135(2) . . ?
C59 C53 C163 113.2(19) . . ?
C59 C53 C74 106.0(17) . . ?
C74 C53 C163 113(2) . . ?
C91 C53 C59 105(2) . . ?
C91 C53 C163 111.7(17) . . ?
C91 C53 C74 107.3(18) . . ?
C125 C273 C81 116.5(18) . . ?
C125 C273 C324 117.0(18) . . ?
C324 C273 C81 126(2) . . ?
C2 C17 N131 124(2) . . ?
C239 C17 N131 115.0(18) . . ?
C239 C17 C2 120.1(18) . . ?
C309 C57 H57 117.5 . . ?
C324 C57 H57 117.5 . . ?
C324 C57 C309 125.0(18) . . ?
N265 C111 C125 117(2) . . ?
C243 C111 C125 121.1(19) . . ?
C243 C111 N265 122(2) . . ?
N133 C243 C313 122(2) . . ?
C111 C243 N133 119.7(19) . . ?
C111 C243 C313 118(2) . . ?
C65 C7 C209 113(2) . . ?
C289 C7 C65 131(2) . . ?
C289 C7 C209 116(2) . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N275 C117 C231 114(2) . . ?
C12 C117 N275 130(2) . . ?
C12 C117 C231 116(2) . . ?
C235 C113 C46 101.8(19) . . ?
C147 C113 C235 110(2) . . ?
C147 C113 C46 111.0(19) . . ?
C4 C113 C235 109.6(19) . . ?
C4 C113 C147 112(2) . . ?
C4 C113 C46 111(2) . . ?
C239 C237 C61 116(2) . . ?
C211 C237 C61 118.5(18) . . ?
C211 C237 C239 125(2) . . ?
C157 N259 C36 121.6(18) . . ?
C157 N259 C366 119.8(16) . . ?
C36 N259 C366 117.7(17) . . ?
N275 C65 C7 126(2) . . ?
N275 C65 C170 115(2) . . ?
C7 C65 C170 119(2) . . ?
C107 C261 C163 118.1(18) . . ?
C127 C261 C107 114.8(19) . . ?
C127 C261 C163 126.9(17) . . ?
N215 C229 C323 115.0(18) . . ?
N215 C229 C324 120.2(18) . . ?
C324 C229 C323 124.8(19) . . ?
C309 C123 H123 117.1 . . ?
C309 C123 C81 125.7(18) . . ?
C81 C123 H123 117.1 . . ?
C33 C105 N27 118(2) . . ?
C33 C105 C313 125(2) . . ?
C313 C105 N27 117(2) . . ?
C17 C239 N135 116.5(18) . . ?
C17 C239 C237 125(2) . . ?
C237 C239 N135 118(2) . . ?
C15 C263 H263 120.0 . . ?
C15 C263 C251 120.0 . . ?
C251 C263 H263 120.0 . . ?
C263 C15 C211 120.0 . . ?
C263 C15 C270 121.9(14) . . ?
C211 C15 C270 117.9(14) . . ?
C237 C211 C15 118.2(13) . . ?
C237 C211 C241 121.8(13) . . ?
C15 C211 C241 120.0 . . ?
C211 C241 C55 121.5(13) . . ?
C31 C241 C55 118.4(13) . . ?
C31 C241 C211 120.0 . . ?
C241 C31 H31 120.0 . . ?
C251 C31 C241 120.0 . . ?
C251 C31 H31 120.0 . . ?
C263 C251 N271 124.4(11) . . ?
C31 C251 N271 115.6(11) . . ?
C31 C251 C263 120.0 . . ?
N215 C33 C125 114(2) . . ?
C105 C33 N215 125(2) . . ?
C105 C33 C125 121(2) . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C337 C141 H14A 109.5 . . ?
C337 C141 H14B 109.5 . . ?
C337 C141 H14C 109.5 . . ?
C297 C5 H5 120.0 . . ?
C297 C5 C293 120.0 . . ?
C293 C5 H5 120.0 . . ?
C5 C297 C151 120.0 . . ?
C5 C297 N159 119.7(12) . . ?
C151 C297 N159 120.2(12) . . ?
C297 C151 H151 120.0 . . ?
C297 C151 C287 120.0 . . ?
C287 C151 H151 120.0 . . ?
C151 C287 C67 118.7(14) . . ?
C305 C287 C67 121.3(14) . . ?
C305 C287 C151 120.0 . . ?
C287 C305 C293 120.0 . . ?
C287 C305 C313 118.1(13) . . ?
C293 C305 C313 121.8(13) . . ?
C5 C293 C299 125.3(13) . . ?
C305 C293 C5 120.0 . . ?
C305 C293 C299 114.6(13) . . ?
C2 C145 C217 118.6(19) . . ?
C2 C145 C219 119.8(17) . . ?
C217 C145 C219 121.4(19) . . ?
N137 C9 C219 124.0(19) . . ?
N137 C9 C358 116(2) . . ?
C219 C9 C358 119(2) . . ?
C288 N19 C13 120.0(17) . . ?
C96 N19 C13 118.7(17) . . ?
C96 N19 C288 119.9(18) . . ?
N325 C79 C129 119(2) . . ?
C330 C79 C129 123(2) . . ?
C330 C79 N325 119(2) . . ?
C57 C309 N255 123.1(17) . . ?
C123 C309 N255 122.1(16) . . ?
C123 C309 C57 114.8(19) . . ?
C217 C301 H301 118.3 . . ?
C217 C301 C157 123(2) . . ?
C157 C301 H301 118.3 . . ?
C299 C283 C250 113.9(17) . . ?
C299 C283 C286 113.1(17) . . ?
C299 C283 C160 110(2) . . ?
C286 C283 C250 110.2(18) . . ?
C286 C283 C160 101.6(17) . . ?
C160 C283 C250 107.0(18) . . ?
C155 C83 N271 121.8(13) . . ?
C155 C83 C149 120.0 . . ?
C149 C83 N271 118.2(13) . . ?
C83 C155 H155 120.0 . . ?
C71 C155 C83 120.0 . . ?
C71 C155 H155 120.0 . . ?
C155 C71 H71 120.0 . . ?
C155 C71 C321 120.0 . . ?
C321 C71 H71 120.0 . . ?
C71 C321 H321 120.0 . . ?
C161 C321 C71 120.0 . . ?
C161 C321 H321 120.0 . . ?
C321 C161 H161 120.0 . . ?
C321 C161 C149 120.0 . . ?
C149 C161 H161 120.0 . . ?
C83 C149 H149 120.0 . . ?
C161 C149 C83 120.0 . . ?
C161 C149 H149 120.0 . . ?
C7 C289 H289 116.8 . . ?
C7 C289 C13 126(2) . . ?
C13 C289 H289 116.8 . . ?
C383 C307 C209 111(2) . . ?
C264 C307 C383 130(2) . . ?
C264 C307 C209 120(2) . . ?
C113 C147 H14J 109.5 . . ?
C113 C147 H14K 109.5 . . ?
C113 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C297 N159 C136 116.0(17) . . ?
C340 N159 C297 119.9(17) . . ?
C340 N159 C136 124.1(18) . . ?
C105 C313 C243 119(2) . . ?
C105 C313 C305 122.1(19) . . ?
C305 C313 C243 118.1(19) . . ?
C301 C157 N259 125(2) . . ?
C97 C157 N259 117(2) . . ?
C97 C157 C301 118(2) . . ?
C229 C323 C49 110.6(16) . . ?
C229 C323 C334 108.8(17) . . ?
C335 C323 C229 111.9(15) . . ?
C335 C323 C49 107.6(17) . . ?
C335 C323 C334 110.7(17) . . ?
C334 C323 C49 107.1(17) . . ?
N27 C299 C293 122.0(18) . . ?
N27 C299 C283 116(2) . . ?
C283 C299 C293 122(2) . . ?
C163 N325 C79 118.6(18) . . ?
C273 C81 C235 124.6(19) . . ?
C123 C81 C235 121.5(17) . . ?
C123 C81 C273 113.9(18) . . ?
C261 C163 C53 122(2) . . ?
N325 C163 C53 112.3(19) . . ?
N325 C163 C261 125.1(18) . . ?
C41 C333 H333 120.0 . . ?
C41 C333 C139 120.0 . . ?
C139 C333 H333 120.0 . . ?
C333 C41 N255 120.4(13) . . ?
C333 C41 C329 120.0 . . ?
C329 C41 N255 119.6(13) . . ?
C41 C329 H329 120.0 . . ?
C75 C329 C41 120.0 . . ?
C75 C329 H329 120.0 . . ?
C329 C75 H75 120.0 . . ?
C329 C75 C277 120.0 . . ?
C277 C75 H75 120.0 . . ?
C75 C277 H277 120.0 . . ?
C139 C277 C75 120.0 . . ?
C139 C277 H277 120.0 . . ?
C333 C139 H139 120.0 . . ?
C277 C139 C333 120.0 . . ?
C277 C139 H139 120.0 . . ?
C233 C337 C332 110.4(16) . . ?
C233 C337 C355 114.2(16) . . ?
C141 C337 C233 103.7(17) . . ?
C141 C337 C332 104.9(17) . . ?
C141 C337 C355 108.7(18) . . ?
C355 C337 C332 113.9(17) . . ?
C323 C335 H33D 109.5 . . ?
C323 C335 H33E 109.5 . . ?
C323 C335 H33F 109.5 . . ?
H33D C335 H33E 109.5 . . ?
H33D C335 H33F 109.5 . . ?
H33E C335 H33F 109.5 . . ?
C117 C12 C209 117(2) . . ?
C117 C12 C330 126(2) . . ?
C209 C12 C330 117(2) . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C180 C14 H14D 109.5 . . ?
C180 C14 H14E 109.5 . . ?
C180 C14 H14F 109.5 . . ?
C113 C4 H4A 109.5 . . ?
C113 C4 H4B 109.5 . . ?
C113 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C76 C30 N227 123.0(14) . . ?
C76 C30 C54 120.0 . . ?
C54 C30 N227 117.0(14) . . ?
C30 C76 H76 120.0 . . ?
C30 C76 C48 120.0 . . ?
C48 C76 H76 120.0 . . ?
C76 C48 H48 120.0 . . ?
C76 C48 C56 120.0 . . ?
C56 C48 H48 120.0 . . ?
C48 C56 H56 120.0 . . ?
C72 C56 C48 120.0 . . ?
C72 C56 H56 120.0 . . ?
C56 C72 H72 120.0 . . ?
C56 C72 C54 120.0 . . ?
C54 C72 H72 120.0 . . ?
C30 C54 H54 120.0 . . ?
C72 C54 C30 120.0 . . ?
C72 C54 H54 120.0 . . ?
C36 C58 H58 120.0 . . ?
C36 C58 C52 120.0 . . ?
C52 C58 H58 120.0 . . ?
C58 C36 N259 120.9(13) . . ?
C58 C36 C60 120.0 . . ?
C60 C36 N259 118.3(14) . . ?
C36 C60 H60 120.0 . . ?
C66 C60 C36 120.0 . . ?
C66 C60 H60 120.0 . . ?
C60 C66 H66 120.0 . . ?
C60 C66 C24 120.0 . . ?
C24 C66 H66 120.0 . . ?
C66 C24 H24 120.0 . . ?
C66 C24 C52 120.0 . . ?
C52 C24 H24 120.0 . . ?
C58 C52 H52 120.0 . . ?
C24 C52 C58 120.0 . . ?
C24 C52 H52 120.0 . . ?
N131 C40 C217 127(2) . . ?
N131 C40 C25 110.8(17) . . ?
C217 C40 C25 122.3(19) . . ?
C53 C74 H74A 109.5 . . ?
C53 C74 H74B 109.5 . . ?
C53 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C180 C44 H44A 109.5 . . ?
C180 C44 H44B 109.5 . . ?
C180 C44 H44C 109.5 . . ?
C113 C46 H46A 109.5 . . ?
C113 C46 H46B 109.5 . . ?
C113 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N221 C383 C307 128(2) . . ?
N221 C383 C180 111.6(19) . . ?
C307 C383 C180 120(2) . . ?
C323 C49 H49A 109.5 . . ?
C323 C49 H49B 109.5 . . ?
C323 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C103 C230 117(2) . . ?
C55 C103 C128 104.7(18) . . ?
C230 C103 C128 102.7(18) . . ?
C100 C103 C55 109.5(19) . . ?
C100 C103 C230 112(2) . . ?
C100 C103 C128 111(2) . . ?
C307 C209 C7 117(2) . . ?
C12 C209 C7 120(2) . . ?
C12 C209 C307 123(2) . . ?
C199 C3 N271 122.2(14) . . ?
C199 C3 C378 120.0 . . ?
C378 C3 N271 117.6(14) . . ?
C3 C199 H199 120.0 . . ?
C3 C199 C197 120.0 . . ?
C197 C199 H199 120.0 . . ?
C199 C197 H197 120.0 . . ?
C372 C197 C199 120.0 . . ?
C372 C197 H197 120.0 . . ?
C197 C372 H372 120.0 . . ?
C197 C372 C362 120.0 . . ?
C362 C372 H372 120.0 . . ?
C372 C362 H362 120.0 . . ?
C372 C362 C378 120.0 . . ?
C378 C362 H362 120.0 . . ?
C3 C378 H378 120.0 . . ?
C362 C378 C3 120.0 . . ?
C362 C378 H378 120.0 . . ?
C267 C374 H37D 109.5 . . ?
C267 C374 H37E 109.5 . . ?
C267 C374 H37F 109.5 . . ?
H37D C374 H37E 109.5 . . ?
H37D C374 H37F 109.5 . . ?
H37E C374 H37F 109.5 . . ?
C289 C13 N19 126(2) . . ?
C289 C13 C264 117(2) . . ?
C264 C13 N19 116.7(19) . . ?
C219 C97 C157 124(2) . . ?
C219 C97 H97 117.8 . . ?
C157 C97 H97 117.8 . . ?
C290 C358 C9 114.7(17) . . ?
C290 C358 C181 109.7(18) . . ?
C373 C358 C9 102.4(18) . . ?
C373 C358 C290 116.1(18) . . ?
C373 C358 C181 108.7(17) . . ?
C181 C358 C9 104.4(16) . . ?
C138 C25 C40 108(2) . . ?
C138 C25 C365 106.3(19) . . ?
C365 C25 C40 111.5(18) . . ?
C384 C25 C40 113.0(19) . . ?
C384 C25 C138 109(2) . . ?
C384 C25 C365 109(2) . . ?
C366 C201 H201 120.0 . . ?
C366 C201 C344 120.0 . . ?
C344 C201 H201 120.0 . . ?
C201 C366 N259 120.7(12) . . ?
C376 C366 N259 119.3(12) . . ?
C376 C366 C201 120.0 . . ?
C366 C376 H376 120.0 . . ?
C366 C376 C296 120.0 . . ?
C296 C376 H376 120.0 . . ?
C376 C296 H296 120.0 . . ?
C376 C296 C298 120.0 . . ?
C298 C296 H296 120.0 . . ?
C296 C298 H298 120.0 . . ?
C344 C298 C296 120.0 . . ?
C344 C298 H298 120.0 . . ?
C201 C344 H344 120.0 . . ?
C298 C344 C201 120.0 . . ?
C298 C344 H344 120.0 . . ?
C354 C300 H300 120.0 . . ?
C354 C300 C340 120.0 . . ?
C340 C300 H300 120.0 . . ?
C300 C354 H354 120.0 . . ?
C300 C354 C348 120.0 . . ?
C348 C354 H354 120.0 . . ?
C354 C348 H348 120.0 . . ?
C354 C348 C302 120.0 . . ?
C302 C348 H348 120.0 . . ?
C348 C302 H302 120.0 . . ?
C294 C302 C348 120.0 . . ?
C294 C302 H302 120.0 . . ?
C302 C294 H294 120.0 . . ?
C302 C294 C340 120.0 . . ?
C340 C294 H294 120.0 . . ?
C300 C340 N159 122.4(14) . . ?
C294 C340 N159 117.5(14) . . ?
C294 C340 C300 120.0 . . ?
C337 C332 H33A 109.5 . . ?
C337 C332 H33B 109.5 . . ?
C337 C332 H33C 109.5 . . ?
H33A C332 H33B 109.5 . . ?
H33A C332 H33C 109.5 . . ?
H33B C332 H33C 109.5 . . ?
C358 C290 H29A 109.5 . . ?
C358 C290 H29B 109.5 . . ?
C358 C290 H29C 109.5 . . ?
H29A C290 H29B 109.5 . . ?
H29A C290 H29C 109.5 . . ?
H29B C290 H29C 109.5 . . ?
H32A C320 H32B 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C170 C320 H32A 109.5 . . ?
C170 C320 H32B 109.5 . . ?
C170 C320 H32C 109.5 . . ?
C273 C324 C229 119.4(18) . . ?
C57 C324 C273 113.4(18) . . ?
C57 C324 C229 126.2(17) . . ?
N221 C330 C79 120(2) . . ?
N221 C330 C12 123(2) . . ?
C79 C330 C12 116(2) . . ?
C323 C334 H33G 109.5 . . ?
C323 C334 H33H 109.5 . . ?
C323 C334 H33I 109.5 . . ?
H33G C334 H33H 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C283 C250 H25A 109.5 . . ?
C283 C250 H25B 109.5 . . ?
C283 C250 H25C 109.5 . . ?
H25A C250 H25B 109.5 . . ?
H25A C250 H25C 109.5 . . ?
H25B C250 H25C 109.5 . . ?
N135 C270 C15 124(2) . . ?
N135 C270 C87 111.3(19) . . ?
C15 C270 C87 124(2) . . ?
C307 C264 C13 122(2) . . ?
C307 C264 H264 119.0 . . ?
C13 C264 H264 119.0 . . ?
C283 C286 H28A 109.5 . . ?
C283 C286 H28B 109.5 . . ?
C283 C286 H28C 109.5 . . ?
H28A C286 H28B 109.5 . . ?
H28A C286 H28C 109.5 . . ?
H28B C286 H28C 109.5 . . ?
C267 C256 H25D 109.5 . . ?
C267 C256 H25E 109.5 . . ?
C267 C256 H25F 109.5 . . ?
H25D C256 H25E 109.5 . . ?
H25D C256 H25F 109.5 . . ?
H25E C256 H25F 109.5 . . ?
C228 C288 N19 120.7(14) . . ?
C228 C288 C276 120.0 . . ?
C276 C288 N19 119.2(14) . . ?
C288 C228 H228 120.0 . . ?
C288 C228 C244 120.0 . . ?
C244 C228 H228 120.0 . . ?
C228 C244 H244 120.0 . . ?
C258 C244 C228 120.0 . . ?
C258 C244 H244 120.0 . . ?
C244 C258 H258 120.0 . . ?
C244 C258 C268 120.0 . . ?
C268 C258 H258 120.0 . . ?
C258 C268 H268 120.0 . . ?
C258 C268 C276 120.0 . . ?
C276 C268 H268 120.0 . . ?
C288 C276 H276 120.0 . . ?
C268 C276 C288 120.0 . . ?
C268 C276 H276 120.0 . . ?
C103 C230 H23A 109.5 . . ?
C103 C230 H23B 109.5 . . ?
C103 C230 H23C 109.5 . . ?
H23A C230 H23B 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
C170 C140 H14G 109.5 . . ?
C170 C140 H14H 109.5 . . ?
C170 C140 H14I 109.5 . . ?
C14 C180 C44 111(2) . . ?
C14 C180 C383 111.0(16) . . ?
C14 C180 C200 101.8(17) . . ?
C44 C180 C383 110.1(16) . . ?
C44 C180 C200 108.2(18) . . ?
C200 C180 C383 114.7(19) . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C87 C116 H11A 109.5 . . ?
C87 C116 H11B 109.5 . . ?
C87 C116 H11C 109.5 . . ?
N19 C96 C198 123.0(14) . . ?
N19 C96 C130 117.0(14) . . ?
C198 C96 C130 120.0 . . ?
C96 C198 H198 120.0 . . ?
C158 C198 C96 120.0 . . ?
C158 C198 H198 120.0 . . ?
C198 C158 H158 120.0 . . ?
C198 C158 C146 120.0 . . ?
C146 C158 H158 120.0 . . ?
C158 C146 H146 120.0 . . ?
C144 C146 C158 120.0 . . ?
C144 C146 H146 120.0 . . ?
C146 C144 H144 120.0 . . ?
C146 C144 C130 120.0 . . ?
C130 C144 H144 120.0 . . ?
C96 C130 H130 120.0 . . ?
C144 C130 C96 120.0 . . ?
C144 C130 H130 120.0 . . ?
C103 C100 H10A 109.5 . . ?
C103 C100 H10B 109.5 . . ?
C103 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C65 C170 C320 112(2) . . ?
C65 C170 C140 109.1(19) . . ?
C65 C170 C85 115.5(19) . . ?
C320 C170 C85 101.6(17) . . ?
C140 C170 C320 105.6(18) . . ?
C140 C170 C85 112(2) . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C87 C108 H10D 109.5 . . ?
C87 C108 H10E 109.5 . . ?
C87 C108 H10F 109.5 . . ?
H18A C188 H18B 109.5 . . ?
H18A C188 H18C 109.5 . . ?
H18B C188 H18C 109.5 . . ?
C87 C188 H18A 109.5 . . ?
C87 C188 H18B 109.5 . . ?
C87 C188 H18C 109.5 . . ?
C283 C160 H16A 109.5 . . ?
C283 C160 H16B 109.5 . . ?
C283 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C180 C200 H20A 109.5 . . ?
C180 C200 H20B 109.5 . . ?
C180 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C192 C136 N159 124.9(14) . . ?
C192 C136 C126 120.0 . . ?
C126 C136 N159 115.0(14) . . ?
C136 C192 H192 120.0 . . ?
C122 C192 C136 120.0 . . ?
C122 C192 H192 120.0 . . ?
C192 C122 H122 120.0 . . ?
C192 C122 C88 120.0 . . ?
C88 C122 H122 120.0 . . ?
C122 C88 H88 120.0 . . ?
C202 C88 C122 120.0 . . ?
C202 C88 H88 120.0 . . ?
C88 C202 H202 120.0 . . ?
C88 C202 C126 120.0 . . ?
C126 C202 H202 120.0 . . ?
C136 C126 H126 120.0 . . ?
C202 C126 C136 120.0 . . ?
C202 C126 H126 120.0 . . ?
C103 C128 H12A 109.5 . . ?
C103 C128 H12B 109.5 . . ?
C103 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C25 C138 H13A 109.5 . . ?
C25 C138 H13B 109.5 . . ?
C25 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C190 C176 H176 120.0 . . ?
C190 C176 C93 120.0 . . ?
C93 C176 H176 120.0 . . ?
C176 C190 H190 120.0 . . ?
C216 C190 C176 120.0 . . ?
C216 C190 H190 120.0 . . ?
C190 C216 H216 120.0 . . ?
C190 C216 C222 120.0 . . ?
C222 C216 H216 120.0 . . ?
C216 C222 H222 120.0 . . ?
C371 C222 C216 120.0 . . ?
C371 C222 H222 120.0 . . ?
C222 C371 H371 120.0 . . ?
C93 C371 C222 120.0 . . ?
C93 C371 H371 120.0 . . ?
C176 C93 N255 114.7(13) . . ?
C371 C93 N255 124.5(13) . . ?
C371 C93 C176 120.0 . . ?
C25 C365 H36A 109.5 . . ?
C25 C365 H36B 109.5 . . ?
C25 C365 H36C 109.5 . . ?
H36A C365 H36B 109.5 . . ?
H36A C365 H36C 109.5 . . ?
H36B C365 H36C 109.5 . . ?
C337 C355 H35A 109.5 . . ?
C337 C355 H35B 109.5 . . ?
C337 C355 H35C 109.5 . . ?
H35A C355 H35B 109.5 . . ?
H35A C355 H35C 109.5 . . ?
H35B C355 H35C 109.5 . . ?
C267 C379 H37G 109.5 . . ?
C267 C379 H37H 109.5 . . ?
C267 C379 H37I 109.5 . . ?
H37G C379 H37H 109.5 . . ?
H37G C379 H37I 109.5 . . ?
H37H C379 H37I 109.5 . . ?
C53 C91 H91A 109.5 . . ?
C53 C91 H91B 109.5 . . ?
C53 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C358 C373 H37A 109.5 . . ?
C358 C373 H37B 109.5 . . ?
C358 C373 H37C 109.5 . . ?
H37A C373 H37B 109.5 . . ?
H37A C373 H37C 109.5 . . ?
H37B C373 H37C 109.5 . . ?
C270 C87 C116 111.2(16) . . ?
C108 C87 C270 107.8(17) . . ?
C108 C87 C116 110.5(18) . . ?
C108 C87 C188 108.2(17) . . ?
C188 C87 C270 109.3(19) . . ?
C188 C87 C116 109.8(18) . . ?
C358 C181 H18D 109.5 . . ?
C358 C181 H18E 109.5 . . ?
C358 C181 H18F 109.5 . . ?
H18D C181 H18E 109.5 . . ?
H18D C181 H18F 109.5 . . ?
H18E C181 H18F 109.5 . . ?
C25 C384 H38A 109.5 . . ?
C25 C384 H38B 109.5 . . ?
C25 C384 H38C 109.5 . . ?
H38A C384 H38B 109.5 . . ?
H38A C384 H38C 109.5 . . ?
H38B C384 H38C 109.5 . . ?
C170 C85 H85A 109.5 . . ?
C170 C85 H85B 109.5 . . ?
C170 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C359 C171 H171 120.0 . . ?
C359 C171 C367 120.0 . . ?
C367 C171 H171 120.0 . . ?
C171 C359 H359 120.0 . . ?
C171 C359 C351 120.0 . . ?
C351 C359 H359 120.0 . . ?
C359 C351 H351 120.0 . . ?
C361 C351 C359 120.0 . . ?
C361 C351 H351 120.0 . . ?
C351 C361 H361 120.0 . . ?
C95 C361 C351 120.0 . . ?
C95 C361 H361 120.0 . . ?
C361 C95 H95 120.0 . . ?
C361 C95 C367 120.0 . . ?
C367 C95 H95 120.0 . . ?
C171 C367 N227 117.8(14) . . ?
C95 C367 N227 122.2(14) . . ?
C95 C367 C171 120.0 . . ?

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
N137 C9 C358 C290 -126(2) . . . . ?
N137 C9 C358 C373 1(2) . . . . ?
N137 C9 C358 C181 114(2) . . . . ?
N275 C117 C12 C209 -4(3) . . . . ?
N275 C117 C12 C330 -179(2) . . . . ?
N275 C65 C170 C320 -3(3) . . . . ?
N275 C65 C170 C140 114(2) . . . . ?
N275 C65 C170 C85 -119(2) . . . . ?
N227 C115 C109 C269 -174(2) . . . . ?
N227 C115 C127 C261 -176.5(19) . . . . ?
N227 C30 C76 C48 -179.8(17) . . . . ?
N227 C30 C54 C72 179.8(16) . . . . ?
N133 C67 C287 C151 178.2(15) . . . . ?
N133 C67 C287 C305 0(2) . . . . ?
N133 C243 C313 C105 -179.0(18) . . . . ?
N133 C243 C313 C305 -7(3) . . . . ?
N255 C41 C329 C75 179.7(15) . . . . ?
N221 C383 C180 C14 -125(2) . . . . ?
N221 C383 C180 C44 112(2) . . . . ?
N221 C383 C180 C200 -10(3) . . . . ?
N271 C83 C155 C71 -177.9(16) . . . . ?
N271 C83 C149 C161 178.0(15) . . . . ?
N271 C3 C199 C197 -175(2) . . . . ?
N271 C3 C378 C362 175.7(19) . . . . ?
C107 C129 C231 N253 7(3) . . . . ?
C107 C129 C231 C117 176(2) . . . . ?
C107 C129 C79 N325 -5(3) . . . . ?
C107 C129 C79 C330 180(2) . . . . ?
C107 C269 C233 N253 8(3) . . . . ?
C107 C269 C233 C337 -169.3(18) . . . . ?
C107 C261 C163 C53 179(2) . . . . ?
C107 C261 C163 N325 -6(3) . . . . ?
N131 C17 C239 N135 -1(3) . . . . ?
N131 C17 C239 C237 175.1(18) . . . . ?
N131 C40 C25 C138 -3(3) . . . . ?
N131 C40 C25 C365 -120(2) . . . . ?
N131 C40 C25 C384 117(2) . . . . ?
C129 C107 C269 C109 -177.6(19) . . . . ?
C129 C107 C269 C233 -10(3) . . . . ?
C129 C107 C261 C127 -174.9(19) . . . . ?
C129 C107 C261 C163 8(3) . . . . ?
C129 C231 N253 C233 -9(3) . . . . ?
C129 C231 C117 N275 -173.2(19) . . . . ?
C129 C231 C117 C12 6(3) . . . . ?
C129 C79 N325 C163 7(3) . . . . ?
C129 C79 C330 N221 178.0(19) . . . . ?
C129 C79 C330 C12 2(3) . . . . ?
N63 C61 C225 N137 1(3) . . . . ?
N63 C61 C225 C2 176.6(18) . . . . ?
N63 C61 C237 C239 177.9(16) . . . . ?
N63 C61 C237 C211 1(2) . . . . ?
N63 C55 C241 C211 -1(2) . . . . ?
N63 C55 C241 C31 -176.8(13) . . . . ?
N63 C55 C103 C230 7(3) . . . . ?
N63 C55 C103 C100 -121(2) . . . . ?
N63 C55 C103 C128 119(2) . . . . ?
C115 N227 C30 C76 45(2) . . . . ?
C115 N227 C30 C54 -135.0(16) . . . . ?
C115 N227 C367 C171 41(2) . . . . ?
C115 N227 C367 C95 -139.8(15) . . . . ?
C115 C109 C269 C107 -11(3) . . . . ?
C115 C109 C269 C233 -177.8(19) . . . . ?
C115 C127 C261 C107 -5(3) . . . . ?
C115 C127 C261 C163 171.7(19) . . . . ?
N215 C229 C323 C335 121(2) . . . . ?
N215 C229 C323 C49 -119(2) . . . . ?
N215 C229 C323 C334 -2(2) . . . . ?
N215 C229 C324 C273 7(3) . . . . ?
N215 C229 C324 C57 175.0(18) . . . . ?
C109 C115 C127 C261 8(3) . . . . ?
C109 C269 C233 N253 174(2) . . . . ?
C109 C269 C233 C337 -4(3) . . . . ?
C269 C107 C129 C231 3(3) . . . . ?
C269 C107 C129 C79 -171.9(19) . . . . ?
C269 C107 C261 C127 -7(3) . . . . ?
C269 C107 C261 C163 176(2) . . . . ?
C269 C233 C337 C141 180(2) . . . . ?
C269 C233 C337 C332 68(2) . . . . ?
C269 C233 C337 C355 -62(3) . . . . ?
C125 C273 C81 C235 1(3) . . . . ?
C125 C273 C81 C123 178.8(18) . . . . ?
C125 C273 C324 C57 -173.6(17) . . . . ?
C125 C273 C324 C229 -4(3) . . . . ?
C125 C111 C243 N133 -176.9(16) . . . . ?
C125 C111 C243 C313 -3(3) . . . . ?
N265 C235 C113 C147 -5(3) . . . . ?
N265 C235 C113 C4 119(2) . . . . ?
N265 C235 C113 C46 -123(2) . . . . ?
N265 C235 C81 C273 3(3) . . . . ?
N265 C235 C81 C123 -174.9(19) . . . . ?
N265 C111 C243 N133 2(3) . . . . ?
N265 C111 C243 C313 175.7(17) . . . . ?
C267 C67 C287 C151 4(2) . . . . ?
C267 C67 C287 C305 -174.5(15) . . . . ?
N27 C105 C33 N215 2(3) . . . . ?
N27 C105 C33 C125 -178.4(16) . . . . ?
N27 C105 C313 C243 174.5(16) . . . . ?
N27 C105 C313 C305 3(3) . . . . ?
C231 C129 C79 N325 -179.7(18) . . . . ?
C231 C129 C79 C330 5(3) . . . . ?
C231 N253 C233 C269 2(3) . . . . ?
C231 N253 C233 C337 179.2(16) . . . . ?
C231 C117 C12 C209 177(2) . . . . ?
C231 C117 C12 C330 1(3) . . . . ?
C61 N63 C55 C241 0(3) . . . . ?
C61 N63 C55 C103 174.7(18) . . . . ?
C61 C237 C239 N135 178.1(16) . . . . ?
C61 C237 C239 C17 2(3) . . . . ?
C61 C237 C211 C15 176.0(12) . . . . ?
C61 C237 C211 C241 -2(2) . . . . ?
C67 N133 C243 C111 176.3(19) . . . . ?
C67 N133 C243 C313 3(3) . . . . ?
C67 C287 C305 C293 178.2(14) . . . . ?
C67 C287 C305 C313 -4.7(16) . . . . ?
N253 C231 C117 N275 -4(3) . . . . ?
N253 C231 C117 C12 175.3(19) . . . . ?
N253 C233 C337 C141 3(2) . . . . ?
N253 C233 C337 C332 -109(2) . . . . ?
N253 C233 C337 C355 121(2) . . . . ?
C235 N265 C111 C125 2(3) . . . . ?
C235 N265 C111 C243 -176(2) . . . . ?
C2 C17 C239 N135 -171.7(17) . . . . ?
C2 C17 C239 C237 4(3) . . . . ?
C217 C301 C157 N259 173.3(18) . . . . ?
C217 C301 C157 C97 -6(3) . . . . ?
C217 C40 C25 C138 175(2) . . . . ?
C217 C40 C25 C365 58(3) . . . . ?
C217 C40 C25 C384 -65(3) . . . . ?
N135 C270 C87 C116 -114(2) . . . . ?
N135 C270 C87 C108 124.5(19) . . . . ?
N135 C270 C87 C188 7(2) . . . . ?
C219 C9 C358 C290 51(3) . . . . ?
C219 C9 C358 C373 177.9(17) . . . . ?
C219 C9 C358 C181 -69(2) . . . . ?
C225 N137 C9 C219 1(3) . . . . ?
C225 N137 C9 C358 178.1(16) . . . . ?
C225 C61 C237 C239 -3(3) . . . . ?
C225 C61 C237 C211 -179.4(17) . . . . ?
C225 C2 C17 N131 -179.8(18) . . . . ?
C225 C2 C17 C239 -10(3) . . . . ?
C225 C2 C145 C217 -178.2(17) . . . . ?
C225 C2 C145 C219 6(3) . . . . ?
C127 C115 C109 C269 1(3) . . . . ?
C127 C261 C163 C53 3(3) . . . . ?
C127 C261 C163 N325 177(2) . . . . ?
C55 N63 C61 C225 -179(2) . . . . ?
C55 N63 C61 C237 0(3) . . . . ?
C55 C241 C31 C251 176.3(13) . . . . ?
C273 C125 C111 N265 2(3) . . . . ?
C273 C125 C111 C243 -179.5(19) . . . . ?
C273 C125 C33 N215 -2(3) . . . . ?
C273 C125 C33 C105 179(2) . . . . ?
C17 N131 C40 C217 6(3) . . . . ?
C17 N131 C40 C25 -175.8(16) . . . . ?
C17 C2 C225 N137 -175.5(18) . . . . ?
C17 C2 C225 C61 9(3) . . . . ?
C17 C2 C145 C217 -10(3) . . . . ?
C17 C2 C145 C219 174.4(18) . . . . ?
C111 C125 C273 C81 -3(3) . . . . ?
C111 C125 C273 C324 -179.3(17) . . . . ?
C111 C125 C33 N215 179.5(16) . . . . ?
C111 C125 C33 C105 0(3) . . . . ?
C111 N265 C235 C113 -179.5(17) . . . . ?
C111 N265 C235 C81 -4(3) . . . . ?
C111 C243 C313 C105 7(3) . . . . ?
C111 C243 C313 C305 178.9(17) . . . . ?
C243 N133 C67 C267 175.8(17) . . . . ?
C243 N133 C67 C287 1(3) . . . . ?
C7 C65 C170 C320 172.4(19) . . . . ?
C7 C65 C170 C140 -71(3) . . . . ?
C7 C65 C170 C85 56(3) . . . . ?
C7 C289 C13 N19 176(2) . . . . ?
C7 C289 C13 C264 -1(2) . . . . ?
C59 C53 C163 C261 -60(3) . . . . ?
C59 C53 C163 N325 125(2) . . . . ?
C117 N275 C65 C7 4(3) . . . . ?
C117 N275 C65 C170 178.3(18) . . . . ?
C117 C231 N253 C233 -179(2) . . . . ?
C117 C12 C209 C7 3(3) . . . . ?
C117 C12 C209 C307 -176(2) . . . . ?
C117 C12 C330 N221 179(2) . . . . ?
C117 C12 C330 C79 -5(3) . . . . ?
C113 C235 C81 C273 177(2) . . . . ?
C113 C235 C81 C123 -1(3) . . . . ?
C237 C61 C225 N137 -178.2(16) . . . . ?
C237 C61 C225 C2 -3(3) . . . . ?
C237 C211 C241 C55 2.0(17) . . . . ?
C237 C211 C241 C31 178.1(15) . . . . ?
N259 C157 C97 C219 176.2(18) . . . . ?
N259 C36 C60 C66 169.7(17) . . . . ?
N259 C366 C376 C296 -179.9(15) . . . . ?
C65 N275 C117 C231 180.0(19) . . . . ?
C65 N275 C117 C12 1(3) . . . . ?
C65 C7 C289 C13 -180(2) . . . . ?
C65 C7 C209 C307 179.8(18) . . . . ?
C65 C7 C209 C12 0(3) . . . . ?
C261 C107 C129 C231 172(2) . . . . ?
C261 C107 C129 C79 -3(3) . . . . ?
C261 C107 C269 C109 14(3) . . . . ?
C261 C107 C269 C233 -178(2) . . . . ?
C229 N215 C33 C125 5(3) . . . . ?
C229 N215 C33 C105 -176(2) . . . . ?
C105 N27 C299 C293 -6(3) . . . . ?
C105 N27 C299 C283 -178.4(17) . . . . ?
C239 N135 C270 C15 4(3) . . . . ?
C239 N135 C270 C87 173.5(15) . . . . ?
C239 C237 C211 C15 0(2) . . . . ?
C239 C237 C211 C241 -178.6(14) . . . . ?
C263 C15 C211 C237 -178.2(14) . . . . ?
C263 C15 C211 C241 0.0 . . . . ?
C263 C15 C270 N135 176.2(16) . . . . ?
C263 C15 C270 C87 8(2) . . . . ?
C15 C263 C251 N271 179.5(14) . . . . ?
C15 C263 C251 C31 0.0 . . . . ?
C15 C211 C241 C55 -176.1(14) . . . . ?
C15 C211 C241 C31 0.0 . . . . ?
C15 C270 C87 C116 55(2) . . . . ?
C15 C270 C87 C108 -66(2) . . . . ?
C15 C270 C87 C188 176.8(17) . . . . ?
C211 C237 C239 N135 -5(3) . . . . ?
C211 C237 C239 C17 178.6(19) . . . . ?
C211 C15 C270 N135 -10(3) . . . . ?
C211 C15 C270 C87 -178.0(15) . . . . ?
C211 C241 C31 C251 0.0 . . . . ?
C241 C55 C103 C230 -180(2) . . . . ?
C241 C55 C103 C100 52(3) . . . . ?
C241 C55 C103 C128 -67(3) . . . . ?
C241 C31 C251 N271 -179.5(13) . . . . ?
C241 C31 C251 C263 0.0 . . . . ?
C251 N271 C83 C155 -139.8(13) . . . . ?
C251 N271 C83 C149 42.2(19) . . . . ?
C251 N271 C3 C199 37(2) . . . . ?
C251 N271 C3 C378 -138.3(14) . . . . ?
C251 C263 C15 C211 0.0 . . . . ?
C251 C263 C15 C270 174.1(14) . . . . ?
C33 N215 C229 C323 176.4(16) . . . . ?
C33 N215 C229 C324 -7(3) . . . . ?
C33 C125 C273 C81 178.3(18) . . . . ?
C33 C125 C273 C324 2(3) . . . . ?
C33 C125 C111 N265 -179.4(16) . . . . ?
C33 C125 C111 C243 -1(3) . . . . ?
C33 C105 C313 C243 -8(3) . . . . ?
C33 C105 C313 C305 -180(2) . . . . ?
C5 C297 C151 C287 0.0 . . . . ?
C5 C297 N159 C340 135.6(14) . . . . ?
C5 C297 N159 C136 -40.7(19) . . . . ?
C5 C293 C299 N27 -178.7(14) . . . . ?
C5 C293 C299 C283 -6(3) . . . . ?
C297 C5 C293 C305 0.0 . . . . ?
C297 C5 C293 C299 -175.9(15) . . . . ?
C297 C151 C287 C67 -178.3(13) . . . . ?
C297 C151 C287 C305 0.0 . . . . ?
C297 N159 C340 C300 135.8(14) . . . . ?
C297 N159 C340 C294 -43(2) . . . . ?
C297 N159 C136 C192 -40(2) . . . . ?
C297 N159 C136 C126 143.4(13) . . . . ?
C151 C297 N159 C340 -47(2) . . . . ?
C151 C297 N159 C136 136.4(13) . . . . ?
C151 C287 C305 C293 0.0 . . . . ?
C151 C287 C305 C313 177.1(14) . . . . ?
C287 C305 C293 C5 0.0 . . . . ?
C287 C305 C293 C299 176.3(13) . . . . ?
C287 C305 C313 C243 8(2) . . . . ?
C287 C305 C313 C105 179.4(15) . . . . ?
C305 C293 C299 N27 5(2) . . . . ?
C305 C293 C299 C283 177.5(15) . . . . ?
C293 C5 C297 C151 0.0 . . . . ?
C293 C5 C297 N159 177.1(14) . . . . ?
C293 C305 C313 C243 -174.8(12) . . . . ?
C293 C305 C313 C105 -4(2) . . . . ?
C145 C2 C225 N137 -7(3) . . . . ?
C145 C2 C225 C61 177.5(19) . . . . ?
C145 C2 C17 N131 12(3) . . . . ?
C145 C2 C17 C239 -178.1(19) . . . . ?
C145 C217 C301 C157 11(3) . . . . ?
C145 C217 C40 N131 -5(3) . . . . ?
C145 C217 C40 C25 177.0(18) . . . . ?
C145 C219 C9 N137 -2(3) . . . . ?
C145 C219 C9 C358 -178.9(17) . . . . ?
C145 C219 C97 C157 8(3) . . . . ?
C9 N137 C225 C61 178.9(19) . . . . ?
C9 N137 C225 C2 4(3) . . . . ?
C9 C219 C145 C2 -2(3) . . . . ?
C9 C219 C145 C217 -177.3(17) . . . . ?
C9 C219 C97 C157 -178.4(19) . . . . ?
N19 C13 C264 C307 175.7(18) . . . . ?
N19 C288 C228 C244 175.3(16) . . . . ?
N19 C288 C276 C268 -175.4(16) . . . . ?
N19 C96 C198 C158 179.9(17) . . . . ?
N19 C96 C130 C144 -179.9(16) . . . . ?
C79 C129 C231 N253 -178.3(17) . . . . ?
C79 C129 C231 C117 -9(3) . . . . ?
C79 N325 C163 C53 173.2(18) . . . . ?
C79 N325 C163 C261 -2(3) . . . . ?
C309 N255 C41 C333 36.7(19) . . . . ?
C309 N255 C41 C329 -143.0(13) . . . . ?
C309 N255 C93 C176 39(2) . . . . ?
C309 N255 C93 C371 -130.4(16) . . . . ?
C309 C57 C324 C273 -10(2) . . . . ?
C309 C57 C324 C229 -178.8(16) . . . . ?
C309 C123 C81 C235 177.1(17) . . . . ?
C309 C123 C81 C273 -1(2) . . . . ?
C301 C217 C145 C2 178.1(18) . . . . ?
C301 C217 C145 C219 -6(3) . . . . ?
C301 C217 C40 N131 -176(2) . . . . ?
C301 C217 C40 C25 7(3) . . . . ?
C301 C157 C97 C219 -5(3) . . . . ?
C83 N271 C251 C263 43.3(19) . . . . ?
C83 N271 C251 C31 -137.2(13) . . . . ?
C83 N271 C3 C199 -137.4(15) . . . . ?
C83 N271 C3 C378 47(2) . . . . ?
C83 C155 C71 C321 0.0 . . . . ?
C155 C83 C149 C161 0.0 . . . . ?
C155 C71 C321 C161 0.0 . . . . ?
C71 C321 C161 C149 0.0 . . . . ?
C321 C161 C149 C83 0.0 . . . . ?
C149 C83 C155 C71 0.0 . . . . ?
C289 C7 C65 N275 -178(2) . . . . ?
C289 C7 C65 C170 8(3) . . . . ?
C289 C7 C209 C307 -6(3) . . . . ?
C289 C7 C209 C12 175.1(18) . . . . ?
C289 C13 C264 C307 -7(3) . . . . ?
C307 C383 C180 C14 61(2) . . . . ?
C307 C383 C180 C44 -62(3) . . . . ?
C307 C383 C180 C200 175.7(19) . . . . ?
N159 C297 C151 C287 -177.1(14) . . . . ?
N159 C136 C192 C122 -176.9(18) . . . . ?
N159 C136 C126 C202 177.2(16) . . . . ?
C313 C105 C33 N215 -174.8(18) . . . . ?
C313 C105 C33 C125 4(3) . . . . ?
C313 C305 C293 C5 -177.0(15) . . . . ?
C313 C305 C293 C299 -0.6(16) . . . . ?
C157 N259 C36 C58 128.2(17) . . . . ?
C157 N259 C36 C60 -41(2) . . . . ?
C157 N259 C366 C201 -36(2) . . . . ?
C157 N259 C366 C376 143.7(15) . . . . ?
C323 C229 C324 C273 -177.0(17) . . . . ?
C323 C229 C324 C57 -9(3) . . . . ?
C299 N27 C105 C33 -176(2) . . . . ?
C299 N27 C105 C313 1(3) . . . . ?
N325 C79 C330 N221 3(3) . . . . ?
N325 C79 C330 C12 -173.7(18) . . . . ?
C81 C235 C113 C147 -179(2) . . . . ?
C81 C235 C113 C4 -55(3) . . . . ?
C81 C235 C113 C46 63(3) . . . . ?
C81 C273 C324 C57 10(3) . . . . ?
C81 C273 C324 C229 179.6(18) . . . . ?
C81 C123 C309 N255 -176.8(18) . . . . ?
C81 C123 C309 C57 0.6(19) . . . . ?
C333 C41 C329 C75 0.0 . . . . ?
C41 N255 C309 C57 40(2) . . . . ?
C41 N255 C309 C123 -142.7(15) . . . . ?
C41 N255 C93 C176 -135.4(13) . . . . ?
C41 N255 C93 C371 55(2) . . . . ?
C41 C333 C139 C277 0.0 . . . . ?
C41 C329 C75 C277 0.0 . . . . ?
C329 C75 C277 C139 0.0 . . . . ?
C75 C277 C139 C333 0.0 . . . . ?
C139 C333 C41 N255 -179.7(15) . . . . ?
C139 C333 C41 C329 0.0 . . . . ?
C30 N227 C115 C109 -149.2(17) . . . . ?
C30 N227 C115 C127 35(3) . . . . ?
C30 N227 C367 C171 -127.8(15) . . . . ?
C30 N227 C367 C95 51.4(19) . . . . ?
C30 C76 C48 C56 0.0 . . . . ?
C76 C30 C54 C72 0.0 . . . . ?
C76 C48 C56 C72 0.0 . . . . ?
C48 C56 C72 C54 0.0 . . . . ?
C56 C72 C54 C30 0.0 . . . . ?
C54 C30 C76 C48 0.0 . . . . ?
C58 C36 C60 C66 0.0 . . . . ?
C36 N259 C157 C301 -38(3) . . . . ?
C36 N259 C157 C97 141.4(18) . . . . ?
C36 N259 C366 C201 133.4(14) . . . . ?
C36 N259 C366 C376 -46.6(19) . . . . ?
C36 C58 C52 C24 0.0 . . . . ?
C36 C60 C66 C24 0.0 . . . . ?
C60 C66 C24 C52 0.0 . . . . ?
C66 C24 C52 C58 0.0 . . . . ?
C52 C58 C36 N259 -169.4(18) . . . . ?
C52 C58 C36 C60 0.0 . . . . ?
C40 N131 C17 C2 -10(3) . . . . ?
C40 N131 C17 C239 -179.8(19) . . . . ?
C40 C217 C145 C2 7(3) . . . . ?
C40 C217 C145 C219 -177.8(18) . . . . ?
C40 C217 C301 C157 -179(2) . . . . ?
C74 C53 C163 C261 179(2) . . . . ?
C74 C53 C163 N325 4(3) . . . . ?
C383 N221 C330 C79 -177(2) . . . . ?
C383 N221 C330 C12 -1(3) . . . . ?
C383 C307 C209 C7 177.1(17) . . . . ?
C383 C307 C209 C12 -4(3) . . . . ?
C383 C307 C264 C13 -170(2) . . . . ?
C103 C55 C241 C211 -174(2) . . . . ?
C103 C55 C241 C31 10(3) . . . . ?
C209 C7 C65 N275 -4(3) . . . . ?
C209 C7 C65 C170 -178.5(19) . . . . ?
C209 C7 C289 C13 7(2) . . . . ?
C209 C307 C383 N221 7(3) . . . . ?
C209 C307 C383 C180 179.6(16) . . . . ?
C209 C307 C264 C13 8(3) . . . . ?
C209 C12 C330 N221 3(3) . . . . ?
C209 C12 C330 C79 179(2) . . . . ?
C3 N271 C251 C263 -131.6(15) . . . . ?
C3 N271 C251 C31 47.9(19) . . . . ?
C3 N271 C83 C155 35(2) . . . . ?
C3 N271 C83 C149 -142.9(15) . . . . ?
C3 C199 C197 C372 0.0 . . . . ?
C199 C3 C378 C362 0.0 . . . . ?
C199 C197 C372 C362 0.0 . . . . ?
C197 C372 C362 C378 0.0 . . . . ?
C372 C362 C378 C3 0.0 . . . . ?
C378 C3 C199 C197 0.0 . . . . ?
C374 C267 C67 N133 111(2) . . . . ?
C374 C267 C67 C287 -75(2) . . . . ?
C13 N19 C288 C228 -34(2) . . . . ?
C13 N19 C288 C276 141.8(15) . . . . ?
C13 N19 C96 C198 133.4(15) . . . . ?
C13 N19 C96 C130 -47(2) . . . . ?
C97 C219 C145 C2 172.8(18) . . . . ?
C97 C219 C145 C217 -3(3) . . . . ?
C97 C219 C9 N137 -176(2) . . . . ?
C97 C219 C9 C358 8(3) . . . . ?
C201 C366 C376 C296 0.0 . . . . ?
C366 N259 C157 C301 131.7(19) . . . . ?
C366 N259 C157 C97 -49(2) . . . . ?
C366 N259 C36 C58 -41(2) . . . . ?
C366 N259 C36 C60 149.2(12) . . . . ?
C366 C201 C344 C298 0.0 . . . . ?
C366 C376 C296 C298 0.0 . . . . ?
C376 C296 C298 C344 0.0 . . . . ?
C296 C298 C344 C201 0.0 . . . . ?
C344 C201 C366 N259 179.9(15) . . . . ?
C344 C201 C366 C376 0.0 . . . . ?
C300 C354 C348 C302 0.0 . . . . ?
C354 C300 C340 N159 -178.7(17) . . . . ?
C354 C300 C340 C294 0.0 . . . . ?
C354 C348 C302 C294 0.0 . . . . ?
C348 C302 C294 C340 0.0 . . . . ?
C302 C294 C340 N159 178.8(17) . . . . ?
C302 C294 C340 C300 0.0 . . . . ?
C340 N159 C136 C192 144.3(16) . . . . ?
C340 N159 C136 C126 -33(2) . . . . ?
C340 C300 C354 C348 0.0 . . . . ?
C324 C273 C81 C235 177.0(19) . . . . ?
C324 C273 C81 C123 -5(3) . . . . ?
C324 C57 C309 N255 -177.1(18) . . . . ?
C324 C57 C309 C123 5.6(18) . . . . ?
C324 C229 C323 C335 -55(2) . . . . ?
C324 C229 C323 C49 65(2) . . . . ?
C324 C229 C323 C334 -177.9(18) . . . . ?
C330 N221 C383 C307 -4(3) . . . . ?
C330 N221 C383 C180 -178.0(17) . . . . ?
C330 C79 N325 C163 -178(2) . . . . ?
C330 C12 C209 C7 178.8(18) . . . . ?
C330 C12 C209 C307 -1(3) . . . . ?
C250 C283 C299 N27 -120(2) . . . . ?
C250 C283 C299 C293 67(3) . . . . ?
C270 N135 C239 C17 179.8(19) . . . . ?
C270 N135 C239 C237 3(3) . . . . ?
C270 C15 C211 C237 7.5(16) . . . . ?
C270 C15 C211 C241 -174.3(13) . . . . ?
C264 C307 C383 N221 -175(2) . . . . ?
C264 C307 C383 C180 -2(3) . . . . ?
C264 C307 C209 C7 -2(3) . . . . ?
C264 C307 C209 C12 178(2) . . . . ?
C286 C283 C299 N27 113(2) . . . . ?
C286 C283 C299 C293 -60(3) . . . . ?
C256 C267 C67 N133 -116(2) . . . . ?
C256 C267 C67 C287 58(3) . . . . ?
C288 N19 C13 C289 130.6(17) . . . . ?
C288 N19 C13 C264 -52(2) . . . . ?
C288 N19 C96 C198 -33(2) . . . . ?
C288 N19 C96 C130 146.9(14) . . . . ?
C288 C228 C244 C258 0.0 . . . . ?
C228 C288 C276 C268 0.0 . . . . ?
C228 C244 C258 C268 0.0 . . . . ?
C244 C258 C268 C276 0.0 . . . . ?
C258 C268 C276 C288 0.0 . . . . ?
C276 C288 C228 C244 0.0 . . . . ?
C96 N19 C13 C289 -36(3) . . . . ?
C96 N19 C13 C264 141.4(17) . . . . ?
C96 N19 C288 C228 132.7(15) . . . . ?
C96 N19 C288 C276 -52.0(19) . . . . ?
C96 C198 C158 C146 0.0 . . . . ?
C198 C96 C130 C144 0.0 . . . . ?
C198 C158 C146 C144 0.0 . . . . ?
C158 C146 C144 C130 0.0 . . . . ?
C146 C144 C130 C96 0.0 . . . . ?
C130 C96 C198 C158 0.0 . . . . ?
C160 C283 C299 N27 0(3) . . . . ?
C160 C283 C299 C293 -173.1(18) . . . . ?
C136 N159 C340 C300 -48(2) . . . . ?
C136 N159 C340 C294 133.0(15) . . . . ?
C136 C192 C122 C88 0.0 . . . . ?
C192 C136 C126 C202 0.0 . . . . ?
C192 C122 C88 C202 0.0 . . . . ?
C122 C88 C202 C126 0.0 . . . . ?
C88 C202 C126 C136 0.0 . . . . ?
C126 C136 C192 C122 0.0 . . . . ?
C176 C190 C216 C222 0.0 . . . . ?
C190 C176 C93 N255 -169.8(17) . . . . ?
C190 C176 C93 C371 0.0 . . . . ?
C190 C216 C222 C371 0.0 . . . . ?
C216 C222 C371 C93 0.0 . . . . ?
C222 C371 C93 N255 168.7(19) . . . . ?
C222 C371 C93 C176 0.0 . . . . ?
C93 N255 C309 C57 -134.0(16) . . . . ?
C93 N255 C309 C123 43(2) . . . . ?
C93 N255 C41 C333 -148.7(12) . . . . ?
C93 N255 C41 C329 31.6(19) . . . . ?
C93 C176 C190 C216 0.0 . . . . ?
C379 C267 C67 N133 4(3) . . . . ?
C379 C267 C67 C287 178.8(17) . . . . ?
C91 C53 C163 C261 58(3) . . . . ?
C91 C53 C163 N325 -117(2) . . . . ?
C171 C359 C351 C361 0.0 . . . . ?
C359 C171 C367 N227 179.3(15) . . . . ?
C359 C171 C367 C95 0.0 . . . . ?
C359 C351 C361 C95 0.0 . . . . ?
C351 C361 C95 C367 0.0 . . . . ?
C361 C95 C367 N227 -179.3(15) . . . . ?
C361 C95 C367 C171 0.0 . . . . ?
C367 N227 C115 C109 42(3) . . . . ?
C367 N227 C115 C127 -133.2(17) . . . . ?
C367 N227 C30 C76 -146.6(14) . . . . ?
C367 N227 C30 C54 34(2) . . . . ?
C367 C171 C359 C351 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1504 electrons were 
found in a volume of 5260Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
1.667[C4H8O], 0.667[CH3OH], 0.5[CH3OH], 0.667[C4H8O], 0.5[CH3OH] per Asymmetric Unit 
which account for 1480 electrons 
per unit cell.
;
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 0.118 0.184 -0.253 875.9 235.8 '5 C4H8O,2 CH3OH'
2 0.114 0.135 0.246 83.0 27.6 '1.5 CH3OH'
3 0.107 0.506 -0.001 272.1 83.9 '2 C4H8O'
4 0.107 0.494 0.499 272.1 83.9 '2 C4H8O'
5 0.123 0.469 0.246 83.9 28.5 '1.5 CH3OH'
6 0.123 0.531 0.746 83.9 28.4 '1.5 CH3OH'
7 0.118 0.816 0.247 875.9 235.9 '5 C4H8O,2 CH3OH'
8 0.114 0.865 0.746 83.0 27.6 '1.5 CH3OH'
9 0.618 0.316 0.247 875.9 235.9 '5 C4H8O,2 CH3OH'
10 0.618 0.684 0.747 875.9 235.8 '5 C4H8O,2 CH3OH'
11 0.607 -0.006 0.499 272.1 83.9 '2 C4H8O'
12 0.607 0.006 -0.001 272.1 83.9 '2 C4H8O'
13 0.623 0.031 0.746 83.9 28.4 '1.5 CH3OH'
14 0.623 0.969 0.246 83.9 28.5 '1.5 CH3OH'
15 0.614 0.365 0.746 83.0 27.6 '1.5 CH3OH'
16 0.614 0.635 0.246 83.0 27.6 '1.5 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.124
_oxdiff_exptl_absorpt_empirical_full_min 0.529
