# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mcq-79-2
_database_code_depnum_ccdc_archive 'CCDC 1817670'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.64 H1.89 N0.38 O0.08'
_chemical_formula_weight         40.12

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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'
'-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                   25.456(5)
_cell_length_b                   12.880(3)
_cell_length_c                   17.483(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.56(3)
_cell_angle_gamma                90.00
_cell_volume                     5330.7(19)
_cell_formula_units_Z            106
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    300
_cell_measurement_theta_min      0.981
_cell_measurement_theta_max      0.992

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorness
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16215
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4627
_reflns_number_gt                3574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+3.3468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4627
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 0.08876(6) 0.60028(11) 0.99904(9) 0.0399(4) Uani 1 1 d . . .
N1 N -0.03988(6) 0.46587(11) 0.81479(9) 0.0419(4) Uani 1 1 d . . .
N3 N 0.00651(6) 0.61744(11) 0.88470(9) 0.0406(4) Uani 1 1 d . . .
N4 N -0.07634(6) 0.62839(11) 0.76983(9) 0.0392(4) Uani 1 1 d . . .
N2 N 0.04150(6) 0.45068(11) 0.93738(9) 0.0398(4) Uani 1 1 d . . .
O1 O -0.00729(5) 0.31063(9) 0.86386(8) 0.0493(4) Uani 1 1 d . . .
C7 C 0.04376(7) 0.55428(13) 0.93773(11) 0.0368(4) Uani 1 1 d . . .
C8 C -0.00071(7) 0.41324(13) 0.87374(11) 0.0382(4) Uani 1 1 d . . .
C9 C -0.08751(8) 0.73466(14) 0.77972(11) 0.0413(4) Uani 1 1 d . . .
C10 C -0.13509(8) 0.76431(15) 0.71222(12) 0.0467(5) Uani 1 1 d . . .
C11 C 0.14457(8) 0.72565(15) 1.08245(12) 0.0462(5) Uani 1 1 d . . .
C12 C 0.12727(7) 0.55048(15) 1.07017(11) 0.0410(4) Uani 1 1 d . . .
C13 C 0.08525(8) 0.22470(14) 0.91376(13) 0.0454(5) Uani 1 1 d . . .
C14 C -0.03483(7) 0.56797(13) 0.82542(11) 0.0371(4) Uani 1 1 d . . .
C15 C -0.12834(8) 0.49468(16) 0.65992(12) 0.0481(5) Uani 1 1 d . . .
H15 H -0.1047 0.4390 0.6839 0.058 Uiso 1 1 calc R . .
C16 C 0.03006(8) 0.24155(14) 0.92541(12) 0.0449(5) Uani 1 1 d . . .
H16 H 0.0373 0.2697 0.9804 0.054 Uiso 1 1 calc R . .
C17 C -0.15475(8) 0.67490(15) 0.66006(12) 0.0461(5) Uani 1 1 d . . .
C18 C 0.16048(7) 0.62643(16) 1.12283(12) 0.0462(5) Uani 1 1 d . . .
C19 C -0.06179(8) 0.80325(14) 0.84353(13) 0.0487(5) Uani 1 1 d . . .
H19 H -0.0307 0.7834 0.8892 0.058 Uiso 1 1 calc R . .
C20 C 0.13627(8) 0.44632(16) 1.09027(12) 0.0485(5) Uani 1 1 d . . .
H20 H 0.1145 0.3952 1.0554 0.058 Uiso 1 1 calc R . .
C21 C 0.10214(7) 0.70819(14) 1.00591(12) 0.0418(4) Uani 1 1 d . . .
C22 C -0.17376(8) 0.48276(18) 0.58723(13) 0.0561(5) Uani 1 1 d . . .
H22 H -0.1805 0.4181 0.5618 0.067 Uiso 1 1 calc R . .
C23 C 0.08378(8) 0.78738(15) 0.94824(13) 0.0488(5) Uani 1 1 d . . .
H23 H 0.0573 0.7752 0.8958 0.059 Uiso 1 1 calc R . .
C24 C 0.13224(9) 0.19528(16) 0.98019(16) 0.0621(6) Uani 1 1 d . . .
H24 H 0.1302 0.1916 1.0322 0.075 Uiso 1 1 calc R . .
C25 C 0.14638(10) 0.90407(18) 1.04926(17) 0.0668(7) Uani 1 1 d . . .
H25 H 0.1599 0.9711 1.0640 0.080 Uiso 1 1 calc R . .
C26 C -0.20050(9) 0.66047(19) 0.58718(13) 0.0588(6) Uani 1 1 d . . .
H26 H -0.2247 0.7153 0.5631 0.071 Uiso 1 1 calc R . .
C27 C -0.11877(7) 0.59204(14) 0.69636(11) 0.0401(4) Uani 1 1 d . . .
C28 C 0.10658(9) 0.88537(16) 0.97199(16) 0.0594(6) Uani 1 1 d . . .
H28 H 0.0947 0.9400 0.9348 0.071 Uiso 1 1 calc R . .
C29 C 0.21079(9) 0.4953(2) 1.21695(14) 0.0637(6) Uani 1 1 d . . .
H29 H 0.2385 0.4757 1.2666 0.076 Uiso 1 1 calc R . .
C30 C -0.08393(10) 0.90216(16) 0.83703(15) 0.0610(6) Uani 1 1 d . . .
H30 H -0.0674 0.9493 0.8794 0.073 Uiso 1 1 calc R . .
C31 C 0.17861(8) 0.42088(18) 1.16376(13) 0.0565(6) Uani 1 1 d . . .
H31 H 0.1856 0.3512 1.1778 0.068 Uiso 1 1 calc R . .
C32 C 0.20205(9) 0.5984(2) 1.19677(13) 0.0601(6) Uani 1 1 d . . .
H32 H 0.2238 0.6490 1.2324 0.072 Uiso 1 1 calc R . .
C33 C 0.08893(10) 0.22969(17) 0.83692(15) 0.0607(6) Uani 1 1 d . . .
H33 H 0.0576 0.2489 0.7914 0.073 Uiso 1 1 calc R . .
C34 C -0.00280(9) 0.14115(16) 0.91437(15) 0.0603(6) Uani 1 1 d . . .
H34A H -0.0100 0.1140 0.8603 0.090 Uiso 1 1 calc R . .
H34B H -0.0380 0.1541 0.9210 0.090 Uiso 1 1 calc R . .
H34C H 0.0188 0.0917 0.9548 0.090 Uiso 1 1 calc R . .
C35 C -0.12996(11) 0.93316(17) 0.76958(16) 0.0693(7) Uani 1 1 d . . .
H35 H -0.1434 1.0007 0.7666 0.083 Uiso 1 1 calc R . .
C36 C 0.16613(9) 0.82438(17) 1.10455(16) 0.0610(6) Uani 1 1 d . . .
H36 H 0.1936 0.8366 1.1562 0.073 Uiso 1 1 calc R . .
C37 C -0.20955(9) 0.5642(2) 0.55111(14) 0.0621(6) Uani 1 1 d . . .
H37 H -0.2400 0.5537 0.5021 0.075 Uiso 1 1 calc R . .
C38 C 0.18547(13) 0.1765(2) 0.8944(3) 0.0965(11) Uani 1 1 d . . .
H38 H 0.2191 0.1599 0.8879 0.116 Uiso 1 1 calc R . .
C39 C 0.18191(10) 0.1714(2) 0.9705(2) 0.0847(9) Uani 1 1 d . . .
H39 H 0.2133 0.1516 1.0158 0.102 Uiso 1 1 calc R . .
C40 C -0.15576(10) 0.86499(18) 0.70717(15) 0.0639(6) Uani 1 1 d . . .
H40 H -0.1868 0.8857 0.6618 0.077 Uiso 1 1 calc R . .
C41 C 0.13926(13) 0.2060(2) 0.8279(2) 0.0864(9) Uani 1 1 d . . .
H41 H 0.1418 0.2102 0.7762 0.104 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N5 C7 1.382(2) . ?
N5 C12 1.422(2) . ?
N5 C21 1.425(2) . ?
N1 C14 1.328(2) . ?
N1 C8 1.327(2) . ?
N3 C7 1.332(2) . ?
N3 C14 1.336(2) . ?
N4 C14 1.383(2) . ?
N4 C27 1.420(2) . ?
N4 C9 1.421(2) . ?
N2 C8 1.322(2) . ?
N2 C7 1.335(2) . ?
O1 C8 1.335(2) . ?
O1 C16 1.450(2) . ?
C9 C19 1.384(3) . ?
C9 C10 1.398(3) . ?
C10 C40 1.390(3) . ?
C10 C17 1.440(3) . ?
C11 C36 1.383(3) . ?
C11 C21 1.395(3) . ?
C11 C18 1.444(3) . ?
C12 C20 1.384(3) . ?
C12 C18 1.395(3) . ?
C13 C24 1.379(3) . ?
C13 C33 1.382(3) . ?
C13 C16 1.508(3) . ?
C15 C22 1.377(3) . ?
C15 C27 1.387(3) . ?
C16 C34 1.513(3) . ?
C17 C26 1.387(3) . ?
C17 C27 1.398(3) . ?
C18 C32 1.384(3) . ?
C19 C30 1.381(3) . ?
C20 C31 1.379(3) . ?
C21 C23 1.389(3) . ?
C22 C37 1.381(3) . ?
C23 C28 1.387(3) . ?
C24 C39 1.371(3) . ?
C25 C36 1.372(3) . ?
C25 C28 1.380(3) . ?
C26 C37 1.372(3) . ?
C29 C32 1.371(3) . ?
C29 C31 1.377(3) . ?
C30 C35 1.381(3) . ?
C33 C41 1.381(3) . ?
C35 C40 1.366(3) . ?
C38 C39 1.367(4) . ?
C38 C41 1.370(4) . ?

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
C7 N5 C12 126.39(15) . . ?
C7 N5 C21 126.00(15) . . ?
C12 N5 C21 107.43(15) . . ?
C14 N1 C8 113.01(15) . . ?
C7 N3 C14 113.88(15) . . ?
C14 N4 C27 125.53(15) . . ?
C14 N4 C9 126.28(15) . . ?
C27 N4 C9 107.94(14) . . ?
C8 N2 C7 112.88(15) . . ?
C8 O1 C16 119.65(14) . . ?
N3 C7 N2 126.05(16) . . ?
N3 C7 N5 116.94(16) . . ?
N2 C7 N5 117.01(15) . . ?
N2 C8 N1 127.87(16) . . ?
N2 C8 O1 119.64(16) . . ?
N1 C8 O1 112.49(16) . . ?
C19 C9 C10 120.81(17) . . ?
C19 C9 N4 131.01(17) . . ?
C10 C9 N4 108.07(16) . . ?
C40 C10 C9 119.9(2) . . ?
C40 C10 C17 132.1(2) . . ?
C9 C10 C17 107.93(16) . . ?
C36 C11 C21 120.3(2) . . ?
C36 C11 C18 131.8(2) . . ?
C21 C11 C18 107.79(16) . . ?
C20 C12 C18 120.55(18) . . ?
C20 C12 N5 130.96(17) . . ?
C18 C12 N5 108.45(17) . . ?
C24 C13 C33 118.9(2) . . ?
C24 C13 C16 119.25(19) . . ?
C33 C13 C16 121.60(19) . . ?
N1 C14 N3 126.08(16) . . ?
N1 C14 N4 116.71(16) . . ?
N3 C14 N4 117.21(16) . . ?
C22 C15 C27 118.10(19) . . ?
O1 C16 C13 112.18(15) . . ?
O1 C16 C34 104.41(16) . . ?
C13 C16 C34 111.02(16) . . ?
C26 C17 C27 120.2(2) . . ?
C26 C17 C10 131.93(19) . . ?
C27 C17 C10 107.81(17) . . ?
C32 C18 C12 120.2(2) . . ?
C32 C18 C11 131.90(19) . . ?
C12 C18 C11 107.75(17) . . ?
C30 C19 C9 117.7(2) . . ?
C31 C20 C12 117.8(2) . . ?
C23 C21 C11 120.89(18) . . ?
C23 C21 N5 130.44(18) . . ?
C11 C21 N5 108.35(16) . . ?
C15 C22 C37 121.8(2) . . ?
C28 C23 C21 117.3(2) . . ?
C39 C24 C13 120.7(3) . . ?
C36 C25 C28 120.4(2) . . ?
C37 C26 C17 119.1(2) . . ?
C15 C27 C17 120.44(18) . . ?
C15 C27 N4 131.33(17) . . ?
C17 C27 N4 108.23(16) . . ?
C25 C28 C23 121.9(2) . . ?
C32 C29 C31 120.1(2) . . ?
C35 C30 C19 122.0(2) . . ?
C29 C31 C20 122.1(2) . . ?
C29 C32 C18 119.3(2) . . ?
C41 C33 C13 119.9(2) . . ?
C40 C35 C30 120.3(2) . . ?
C25 C36 C11 119.1(2) . . ?
C26 C37 C22 120.4(2) . . ?
C39 C38 C41 119.7(3) . . ?
C38 C39 C24 120.2(3) . . ?
C35 C40 C10 119.3(2) . . ?
C38 C41 C33 120.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_111
_database_code_depnum_ccdc_archive 'CCDC 1817671'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-09-02 downloaded from the CCDC.
;
_audit_creation_date             2017-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H25 N5 O'
_chemical_formula_sum            'C35 H25 N5 O'
_chemical_formula_weight         531.60
_chemical_absolute_configuration ?
_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.9615(14)
_cell_length_b                   14.962
_cell_length_c                   21.3150(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4132.1(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    220
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0.986
_cell_measurement_theta_min      0.983
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            34618
_diffrn_reflns_point_group_measured_fraction_full 0.648
_diffrn_reflns_point_group_measured_fraction_max 0.607
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.227
_diffrn_reflns_theta_min         0.955
_diffrn_ambient_temperature      298.32
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.269
_reflns_Friedel_fraction_full    0.311
_reflns_Friedel_fraction_max     0.257
_reflns_number_gt                17408
_reflns_number_total             24826
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 3481 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2221
_refine_ls_number_reflns         24826
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.1354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C200(H200), C153(H153), C70(H70), C229(H229), C96(H96)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C180(H180), C181(H181),
 C182(H182), C183(H183), C188(H188), C189(H189), C190(H190), C191(H191),
 C203(H203), C204(H204), C205(H205), C206(H206), C207(H207), C210(H210),
 C211(H211), C212(H212), C213(H213), C217(H217), C218(H218), C219(H219),
 C220(H220), C131(H131), C132(H132), C133(H133), C135(H135), C142(H142),
 C143(H143), C144(H144), C145(H145), C156(H156), C157(H157), C158(H158),
 C159(H159), C160(H160), C165(H165), C166(H166), C167(H167), C170(H170),
 C172(H172), C173(H173), C176(H176), C178(H178), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C59(H59), C60(H60), C66(H66), C67(H67), C68(H68),
  C73(H73), C75(H75), C79(H79), C80(H80), C81(H81), C82(H82), C85(H85),
 C86(H86), C87(H87), C88(H88), C231(H231), C232(H232), C233(H233), C234(H234),
 C235(H235), C236(H236), C237(H237), C238(H238), C239(H239), C244(H244),
 C245(H245), C246(H246), C247(H247), C253(H253), C254(H254), C255(H255),
 C256(H256), C260(H260), C261(H261), C262(H262), C263(H263), C89(H89), C90(H90),
  C91(H91), C92(H92), C94(H94), C106(H106), C107(H107), C108(H108), C109(H109),
 C112(H112), C113(H113), C114(H114), C116(H116), C119(H119), C120(H120),
 C121(H121), C122(H122), C126(H126), C127(H127), C128(H128), C129(H129)
2.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C201(H20A,H20B,H20C), C154(H15A,H15B,H15C), C72(H72A,
 H72B,H72C), C228(H22A,H22B,H22C), C95(H95A,H95B,H95C)
;
_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
O33 O 0.70559(19) 0.06980(18) 0.10678(11) 0.0543(6) Uani 1 1 d . . . . .
N7 N 0.6079(2) 0.2974(2) 0.03379(13) 0.0495(7) Uani 1 1 d . . . . .
N15 N 0.6501(2) 0.1795(2) 0.07377(12) 0.0461(7) Uani 1 1 d . . . . .
N17 N 0.8245(2) 0.2368(2) 0.10219(13) 0.0516(7) Uani 1 1 d . . . . .
N19 N 0.7780(2) 0.3562(2) 0.06182(12) 0.0468(7) Uani 1 1 d . . . . .
N20 N 0.9465(2) 0.4105(2) 0.09224(12) 0.0463(7) Uani 1 1 d . . . . .
C1 C 0.3391(4) 0.1169(4) 0.0895(2) 0.0897(15) Uani 1 1 d . . . . .
H1 H 0.299426 0.058561 0.113842 0.108 Uiso 1 1 calc R . . . .
C2 C 0.2924(4) 0.1652(5) 0.0610(3) 0.0962(17) Uani 1 1 d . . . . .
H2 H 0.222014 0.139543 0.066556 0.115 Uiso 1 1 calc R . . . .
C3 C 0.3488(4) 0.2513(5) 0.0243(2) 0.0832(15) Uani 1 1 d . . . . .
H3 H 0.316825 0.283835 0.005118 0.100 Uiso 1 1 calc R . . . .
C4 C 0.4539(3) 0.2893(3) 0.01606(18) 0.0618(11) Uani 1 1 d . . . . .
C5 C 0.4439(3) 0.1528(3) 0.0830(2) 0.0683(11) Uani 1 1 d . . . . .
H5 H 0.474956 0.119756 0.102539 0.082 Uiso 1 1 calc R . . . .
C6 C 0.5006(3) 0.2398(3) 0.04618(16) 0.0537(9) Uani 1 1 d . . . . .
C8 C 0.6267(3) 0.3795(3) -0.00721(16) 0.0517(9) Uani 1 1 d . . . . .
C9 C 0.7169(4) 0.4496(3) -0.03834(18) 0.0651(11) Uani 1 1 d . . . . .
H9 H 0.779153 0.451513 -0.031321 0.078 Uiso 1 1 calc R . . . .
C10 C 0.7092(4) 0.5162(3) -0.0802(2) 0.0862(15) Uani 1 1 d . . . . .
H10 H 0.767884 0.563101 -0.102065 0.103 Uiso 1 1 calc R . . . .
C11 C 0.6189(5) 0.5160(4) -0.0908(3) 0.0981(19) Uani 1 1 d . . . . .
H11 H 0.617685 0.563554 -0.118381 0.118 Uiso 1 1 calc R . . . .
C12 C 0.5304(5) 0.4459(4) -0.0608(2) 0.0848(16) Uani 1 1 d . . . . .
H12 H 0.468894 0.445381 -0.068386 0.102 Uiso 1 1 calc R . . . .
C13 C 0.5324(3) 0.3751(3) -0.01892(17) 0.0617(11) Uani 1 1 d . . . . .
C14 C 0.6825(3) 0.2772(3) 0.05798(14) 0.0446(8) Uani 1 1 d . . . . .
C16 C 0.7260(3) 0.1655(3) 0.09388(14) 0.0466(8) Uani 1 1 d . . . . .
C18 C 0.8452(3) 0.3306(3) 0.08528(14) 0.0432(8) Uani 1 1 d . . . . .
C21 C 1.0343(3) 0.3975(3) 0.09922(15) 0.0510(9) Uani 1 1 d . . . . .
C22 C 1.0413(3) 0.3090(3) 0.1068(2) 0.0723(12) Uani 1 1 d . . . . .
H22 H 0.982411 0.244208 0.109271 0.087 Uiso 1 1 calc R . . . .
C23 C 1.1388(4) 0.3202(4) 0.1104(3) 0.0865(14) Uani 1 1 d . . . . .
H23 H 1.144969 0.261798 0.115370 0.104 Uiso 1 1 calc R . . . .
C24 C 1.2276(4) 0.4164(4) 0.1069(2) 0.0874(15) Uani 1 1 d . . . . .
H24 H 1.292017 0.421490 0.109115 0.105 Uiso 1 1 calc R . . . .
C25 C 1.2208(3) 0.5040(4) 0.1000(2) 0.0749(12) Uani 1 1 d . . . . .
H25 H 1.280230 0.568469 0.098192 0.090 Uiso 1 1 calc R . . . .
C26 C 1.1235(3) 0.4953(3) 0.09589(16) 0.0542(9) Uani 1 1 d . . . . .
C27 C 1.0906(3) 0.5706(3) 0.08912(15) 0.0484(8) Uani 1 1 d . . . . .
C28 C 1.1461(3) 0.6773(3) 0.08570(17) 0.0621(10) Uani 1 1 d . . . . .
H28 H 1.217868 0.712378 0.087155 0.075 Uiso 1 1 calc R . . . .
C29 C 1.0938(3) 0.7308(3) 0.08011(18) 0.0638(10) Uani 1 1 d . . . . .
H29 H 1.130149 0.802448 0.077818 0.077 Uiso 1 1 calc R . . . .
C30 C 0.9870(3) 0.6779(3) 0.07791(16) 0.0575(10) Uani 1 1 d . . . . .
H30 H 0.952745 0.715065 0.074013 0.069 Uiso 1 1 calc R . . . .
C31 C 0.9299(3) 0.5714(3) 0.08132(14) 0.0497(8) Uani 1 1 d . . . . .
H31 H 0.858153 0.536857 0.080051 0.060 Uiso 1 1 calc R . . . .
C32 C 0.9831(3) 0.5179(3) 0.08670(13) 0.0428(8) Uani 1 1 d . . . . .
C34 C 0.6018(3) -0.0153(3) 0.09572(16) 0.0520(9) Uani 1 1 d . . . . .
H34 H 0.574611 -0.003249 0.056766 0.062 Uiso 1 1 calc R . . . .
C35 C 0.6145(4) -0.1088(3) 0.0881(2) 0.0773(13) Uani 1 1 d . . . . .
H35A H 0.657663 -0.099238 0.052511 0.116 Uiso 1 1 calc GR . . . .
H35B H 0.548118 -0.169037 0.081901 0.116 Uiso 1 1 calc GR . . . .
H35C H 0.645874 -0.117460 0.125196 0.116 Uiso 1 1 calc GR . . . .
C36 C 0.5312(3) -0.0279(3) 0.14914(15) 0.0476(8) Uani 1 1 d . . . . .
C37 C 0.5681(3) 0.0130(3) 0.20717(15) 0.0565(9) Uani 1 1 d . . . . .
H37 H 0.638702 0.054675 0.213521 0.068 Uiso 1 1 calc R . . . .
C38 C 0.5001(4) -0.0079(4) 0.25648(18) 0.0765(13) Uani 1 1 d . . . . .
H38 H 0.525595 0.019967 0.295864 0.092 Uiso 1 1 calc R . . . .
C39 C 0.3959(4) -0.0689(4) 0.2480(2) 0.0825(14) Uani 1 1 d . . . . .
H39 H 0.350856 -0.083733 0.281572 0.099 Uiso 1 1 calc R . . . .
C40 C 0.3592(4) -0.1073(4) 0.1904(3) 0.0879(14) Uani 1 1 d . . . . .
H40 H 0.288443 -0.147509 0.184106 0.105 Uiso 1 1 calc R . . . .
C41 C 0.4255(4) -0.0874(3) 0.1411(2) 0.0760(12) Uani 1 1 d . . . . .
H41 H 0.399032 -0.114325 0.101722 0.091 Uiso 1 1 calc R . . . .
O199 O -0.13655(18) 0.29360(18) 0.77343(11) 0.0542(6) Uani 1 1 d . . . . .
N192 N 0.1888(2) 0.3919(2) 0.70055(13) 0.0492(7) Uani 1 1 d . . . . .
N194 N 0.0289(2) 0.3493(2) 0.74055(12) 0.0460(7) Uani 1 1 d . . . . .
N195 N 0.0775(2) 0.2215(2) 0.72860(12) 0.0464(7) Uani 1 1 d . . . . .
N197 N -0.0882(2) 0.1750(2) 0.76867(13) 0.0510(7) Uani 1 1 d . . . . .
N208 N -0.0371(2) 0.0526(2) 0.75886(12) 0.0464(7) Uani 1 1 d . . . . .
C180 C 0.2321(3) 0.2827(3) 0.62857(17) 0.0644(11) Uani 1 1 d . . . . .
H180 H 0.171970 0.220282 0.635799 0.077 Uiso 1 1 calc R . . . .
C181 C 0.3069(4) 0.2911(4) 0.5864(2) 0.0847(15) Uani 1 1 d . . . . .
H181 H 0.295237 0.232674 0.564280 0.102 Uiso 1 1 calc R . . . .
C182 C 0.3970(5) 0.3817(5) 0.5762(2) 0.0967(17) Uani 1 1 d . . . . .
H182 H 0.446005 0.383099 0.548774 0.116 Uiso 1 1 calc R . . . .
C183 C 0.4151(4) 0.4696(4) 0.6058(2) 0.0852(14) Uani 1 1 d . . . . .
H183 H 0.475940 0.531120 0.598145 0.102 Uiso 1 1 calc R . . . .
C184 C 0.3423(3) 0.4673(3) 0.64768(18) 0.0615(10) Uani 1 1 d . . . . .
C185 C 0.2525(3) 0.3735(3) 0.65945(16) 0.0526(9) Uani 1 1 d . . . . .
C186 C 0.3345(3) 0.5451(3) 0.68273(18) 0.0617(10) Uani 1 1 d . . . . .
C187 C 0.2388(3) 0.4990(3) 0.71279(16) 0.0541(9) Uani 1 1 d . . . . .
C188 C 0.2083(3) 0.5557(3) 0.7497(2) 0.0682(11) Uani 1 1 d . . . . .
H188 H 0.144026 0.524786 0.769046 0.082 Uiso 1 1 calc R . . . .
C189 C 0.4026(4) 0.6506(4) 0.6908(2) 0.0840(14) Uani 1 1 d . . . . .
H189 H 0.467320 0.682222 0.671860 0.101 Uiso 1 1 calc R . . . .
C190 C 0.3727(5) 0.7072(4) 0.7271(3) 0.0971(17) Uani 1 1 d . . . . .
H190 H 0.416931 0.777740 0.731992 0.117 Uiso 1 1 calc R . . . .
C191 C 0.2776(5) 0.6599(4) 0.7563(2) 0.0894(15) Uani 1 1 d . . . . .
H191 H 0.259594 0.699516 0.781149 0.107 Uiso 1 1 calc R . . . .
C193 C 0.0943(3) 0.3167(3) 0.72461(14) 0.0438(8) Uani 1 1 d . . . . .
C196 C -0.0152(3) 0.1538(3) 0.75209(14) 0.0440(8) Uani 1 1 d . . . . .
C198 C -0.0609(3) 0.2731(3) 0.76052(14) 0.0459(8) Uani 1 1 d . . . . .
C200 C -0.1174(3) 0.3981(3) 0.76223(16) 0.0518(9) Uani 1 1 d . . . . .
H200 H -0.078229 0.425233 0.723241 0.062 Uiso 1 1 calc R . . . .
C201 C -0.2241(3) 0.3849(4) 0.7548(2) 0.0741(13) Uani 1 1 d . . . . .
H20A H -0.258500 0.339968 0.720016 0.111 Uiso 1 1 calc GR . . . .
H20B H -0.218125 0.450933 0.747342 0.111 Uiso 1 1 calc GR . . . .
H20C H -0.263179 0.355410 0.792441 0.111 Uiso 1 1 calc GR . . . .
C202 C -0.0592(3) 0.4685(3) 0.81584(15) 0.0479(8) Uani 1 1 d . . . . .
C203 C -0.0560(3) 0.4314(3) 0.87399(16) 0.0569(9) Uani 1 1 d . . . . .
H203 H -0.085849 0.360657 0.880341 0.068 Uiso 1 1 calc R . . . .
C204 C -0.0085(4) 0.4988(4) 0.92328(19) 0.0779(13) Uani 1 1 d . . . . .
H204 H -0.006100 0.473105 0.962577 0.093 Uiso 1 1 calc R . . . .
C205 C 0.0348(4) 0.6027(4) 0.9149(2) 0.0822(15) Uani 1 1 d . . . . .
H205 H 0.065468 0.647586 0.948457 0.099 Uiso 1 1 calc R . . . .
C206 C 0.0330(4) 0.6402(4) 0.8571(3) 0.0889(15) Uani 1 1 d . . . . .
H206 H 0.062902 0.710983 0.851020 0.107 Uiso 1 1 calc R . . . .
C207 C -0.0130(4) 0.5737(3) 0.8077(2) 0.0760(13) Uani 1 1 d . . . . .
H207 H -0.013021 0.600154 0.768166 0.091 Uiso 1 1 calc R . . . .
C209 C 0.0343(3) 0.0162(3) 0.75345(13) 0.0423(8) Uani 1 1 d . . . . .
C210 C 0.1411(3) 0.0697(3) 0.74797(14) 0.0492(9) Uani 1 1 d . . . . .
H210 H 0.178164 0.141452 0.746679 0.059 Uiso 1 1 calc R . . . .
C211 C 0.1904(3) 0.0126(3) 0.74450(16) 0.0562(9) Uani 1 1 d . . . . .
H211 H 0.261923 0.046784 0.740699 0.067 Uiso 1 1 calc R . . . .
C212 C 0.1363(4) -0.0942(3) 0.74652(18) 0.0645(11) Uani 1 1 d . . . . .
H212 H 0.171720 -0.130416 0.744008 0.077 Uiso 1 1 calc R . . . .
C213 C 0.0308(4) -0.1470(3) 0.75219(18) 0.0629(10) Uani 1 1 d . . . . .
H213 H -0.005558 -0.218773 0.753688 0.075 Uiso 1 1 calc R . . . .
C214 C -0.0209(3) -0.0915(3) 0.75568(14) 0.0484(8) Uani 1 1 d . . . . .
C215 C -0.1291(3) -0.1238(3) 0.76260(16) 0.0531(9) Uani 1 1 d . . . . .
C216 C -0.1374(3) -0.0350(3) 0.76594(15) 0.0509(9) Uani 1 1 d . . . . .
C217 C -0.2329(3) -0.0421(3) 0.7734(2) 0.0723(11) Uani 1 1 d . . . . .
H217 H -0.238826 0.016839 0.775720 0.087 Uiso 1 1 calc R . . . .
C218 C -0.3191(4) -0.1395(4) 0.7772(3) 0.0885(14) Uani 1 1 d . . . . .
H218 H -0.383651 -0.145734 0.782630 0.106 Uiso 1 1 calc R . . . .
C219 C -0.3115(4) -0.2283(4) 0.7733(3) 0.0881(14) Uani 1 1 d . . . . .
H219 H -0.370807 -0.292885 0.775068 0.106 Uiso 1 1 calc R . . . .
C220 C -0.2173(4) -0.2209(3) 0.7667(2) 0.0728(12) Uani 1 1 d . . . . .
H220 H -0.212074 -0.280231 0.764959 0.087 Uiso 1 1 calc R . . . .
O152 O 0.29354(19) 0.92965(18) 0.60654(11) 0.0538(6) Uani 1 1 d . . . . .
N148 N 0.3913(2) 0.7022(2) 0.53383(12) 0.0494(7) Uani 1 1 d . . . . .
N150 N 0.3493(2) 0.8203(2) 0.57363(12) 0.0458(7) Uani 1 1 d . . . . .
N161 N 0.2210(2) 0.6432(2) 0.56188(12) 0.0461(6) Uani 1 1 d . . . . .
N162 N 0.1745(2) 0.7626(2) 0.60189(13) 0.0501(7) Uani 1 1 d . . . . .
N163 N 0.0528(2) 0.5893(2) 0.59208(12) 0.0451(7) Uani 1 1 d . . . . .
C131 C 0.3817(5) 0.4848(4) 0.4100(2) 0.0972(18) Uani 1 1 d . . . . .
H131 H 0.383151 0.437416 0.382441 0.117 Uiso 1 1 calc R . . . .
C132 C 0.2910(4) 0.4840(3) 0.4200(2) 0.0869(15) Uani 1 1 d . . . . .
H132 H 0.232709 0.437238 0.397785 0.104 Uiso 1 1 calc R . . . .
C133 C 0.2824(3) 0.5503(3) 0.46218(18) 0.0649(10) Uani 1 1 d . . . . .
H133 H 0.219933 0.547843 0.469444 0.078 Uiso 1 1 calc R . . . .
C135 C 0.4698(4) 0.5540(4) 0.4399(2) 0.0829(14) Uani 1 1 d . . . . .
H135 H 0.531360 0.554465 0.432793 0.100 Uiso 1 1 calc R . . . .
C140 C 0.3728(3) 0.6205(3) 0.49286(16) 0.0524(9) Uani 1 1 d . . . . .
C141 C 0.4663(3) 0.6243(3) 0.48126(17) 0.0613(10) Uani 1 1 d . . . . .
C142 C 0.6501(4) 0.7474(4) 0.5242(2) 0.0830(14) Uani 1 1 d . . . . .
H142 H 0.681643 0.713963 0.505683 0.100 Uiso 1 1 calc R . . . .
C143 C 0.7065(4) 0.8338(5) 0.5600(3) 0.0959(16) Uani 1 1 d . . . . .
H143 H 0.777077 0.860118 0.564715 0.115 Uiso 1 1 calc R . . . .
C144 C 0.6602(4) 0.8820(4) 0.5889(2) 0.0865(14) Uani 1 1 d . . . . .
H144 H 0.700127 0.939779 0.613531 0.104 Uiso 1 1 calc R . . . .
C145 C 0.5557(3) 0.8470(3) 0.5824(2) 0.0688(11) Uani 1 1 d . . . . .
H145 H 0.525030 0.880603 0.601746 0.083 Uiso 1 1 calc R . . . .
C146 C 0.4986(3) 0.7598(3) 0.54579(16) 0.0543(9) Uani 1 1 d . . . . .
C147 C 0.5450(3) 0.7102(3) 0.51591(18) 0.0610(10) Uani 1 1 d . . . . .
C149 C 0.3170(3) 0.7225(3) 0.55788(14) 0.0444(8) Uani 1 1 d . . . . .
C151 C 0.2739(3) 0.8346(3) 0.59343(14) 0.0460(8) Uani 1 1 d . . . . .
C153 C 0.3977(3) 1.0149(3) 0.59543(16) 0.0520(9) Uani 1 1 d . . . . .
H153 H 0.424869 1.002868 0.556487 0.062 Uiso 1 1 calc R . . . .
C154 C 0.3851(4) 1.1087(3) 0.5880(2) 0.0760(13) Uani 1 1 d . . . . .
H15A H 0.339322 1.097948 0.553612 0.114 Uiso 1 1 calc GR . . . .
H15B H 0.451177 1.168345 0.579743 0.114 Uiso 1 1 calc GR . . . .
H15C H 0.356926 1.119324 0.625840 0.114 Uiso 1 1 calc GR . . . .
C155 C 0.4681(3) 1.0270(3) 0.64924(15) 0.0461(8) Uani 1 1 d . . . . .
C156 C 0.5738(3) 1.0869(3) 0.6406(2) 0.0753(12) Uani 1 1 d . . . . .
H156 H 0.600235 1.113779 0.601221 0.090 Uiso 1 1 calc R . . . .
C157 C 0.6400(4) 1.1068(4) 0.6908(3) 0.0894(15) Uani 1 1 d . . . . .
H157 H 0.710902 1.147191 0.684937 0.107 Uiso 1 1 calc R . . . .
C158 C 0.6021(4) 1.0676(4) 0.7488(2) 0.0815(15) Uani 1 1 d . . . . .
H158 H 0.646819 1.082194 0.782534 0.098 Uiso 1 1 calc R . . . .
C159 C 0.4978(4) 1.0065(4) 0.75702(18) 0.0728(13) Uani 1 1 d . . . . .
H159 H 0.471690 0.978241 0.796228 0.087 Uiso 1 1 calc R . . . .
C160 C 0.4313(3) 0.9869(3) 0.70743(15) 0.0558(10) Uani 1 1 d . . . . .
H160 H 0.360527 0.945786 0.713606 0.067 Uiso 1 1 calc R . . . .
C164 C -0.0353(3) 0.6023(3) 0.59875(15) 0.0507(9) Uani 1 1 d . . . . .
C165 C -0.0421(4) 0.6906(4) 0.6064(2) 0.0727(12) Uani 1 1 d . . . . .
H165 H 0.016763 0.755399 0.609300 0.087 Uiso 1 1 calc R . . . .
C166 C -0.1403(4) 0.6788(4) 0.6097(3) 0.0880(15) Uani 1 1 d . . . . .
H166 H -0.146815 0.737092 0.614371 0.106 Uiso 1 1 calc R . . . .
C167 C -0.2285(4) 0.5827(4) 0.6062(2) 0.0878(14) Uani 1 1 d . . . . .
H167 H -0.293089 0.577429 0.608527 0.105 Uiso 1 1 calc R . . . .
C169 C -0.1239(3) 0.5044(3) 0.59580(16) 0.0528(9) Uani 1 1 d . . . . .
C170 C -0.2215(3) 0.4956(4) 0.5995(2) 0.0745(12) Uani 1 1 d . . . . .
H170 H -0.280836 0.431080 0.597299 0.089 Uiso 1 1 calc R . . . .
C172 C 0.0122(3) 0.3218(3) 0.57761(16) 0.0577(9) Uani 1 1 d . . . . .
H172 H 0.046411 0.284518 0.573683 0.069 Uiso 1 1 calc R . . . .
C173 C -0.0945(3) 0.2691(3) 0.57975(18) 0.0642(10) Uani 1 1 d . . . . .
H173 H -0.130765 0.197449 0.577448 0.077 Uiso 1 1 calc R . . . .
C175 C 0.1543(3) 0.6691(3) 0.58501(14) 0.0424(8) Uani 1 1 d . . . . .
C176 C 0.0696(3) 0.4284(3) 0.58113(14) 0.0483(8) Uani 1 1 d . . . . .
H176 H 0.141357 0.462961 0.579727 0.058 Uiso 1 1 calc R . . . .
C177 C 0.0163(3) 0.4820(3) 0.58685(13) 0.0429(8) Uani 1 1 d . . . . .
C178 C -0.1470(3) 0.3219(3) 0.58523(18) 0.0629(10) Uani 1 1 d . . . . .
H178 H -0.218760 0.286531 0.586550 0.075 Uiso 1 1 calc R . . . .
C179 C -0.0915(3) 0.4291(3) 0.58880(15) 0.0483(8) Uani 1 1 d . . . . .
O58 O 1.13531(19) 0.70563(18) 0.27335(11) 0.0542(6) Uani 1 1 d . . . . .
N55 N 0.8107(2) 0.6080(2) 0.20046(13) 0.0493(7) Uani 1 1 d . . . . .
N61 N 0.9706(2) 0.6504(2) 0.24037(12) 0.0457(7) Uani 1 1 d . . . . .
N62 N 1.0874(2) 0.8250(2) 0.26874(13) 0.0506(7) Uani 1 1 d . . . . .
N64 N 0.9215(2) 0.7781(2) 0.22841(12) 0.0459(7) Uani 1 1 d . . . . .
N76 N 1.0363(2) 0.9467(2) 0.25871(12) 0.0468(7) Uani 1 1 d . . . . .
C44 C 0.6643(3) 0.4541(3) 0.18265(18) 0.0621(11) Uani 1 1 d . . . . .
C45 C 0.6574(3) 0.5327(3) 0.14804(17) 0.0619(11) Uani 1 1 d . . . . .
C46 C 0.5837(4) 0.5295(4) 0.1064(2) 0.0839(16) Uani 1 1 d . . . . .
H46 H 0.522734 0.467914 0.099016 0.101 Uiso 1 1 calc R . . . .
C47 C 0.6023(5) 0.6178(5) 0.0768(2) 0.0968(19) Uani 1 1 d . . . . .
H47 H 0.553149 0.616328 0.049498 0.116 Uiso 1 1 calc R . . . .
C48 C 0.6926(4) 0.7090(4) 0.0867(2) 0.0866(16) Uani 1 1 d . . . . .
H48 H 0.704041 0.767322 0.064490 0.104 Uiso 1 1 calc R . . . .
C49 C 0.7675(3) 0.7170(3) 0.12877(18) 0.0661(11) Uani 1 1 d . . . . .
H49 H 0.827909 0.779231 0.135973 0.079 Uiso 1 1 calc R . . . .
C50 C 0.7466(3) 0.6263(3) 0.15942(15) 0.0524(9) Uani 1 1 d . . . . .
C51 C 0.5971(4) 0.3498(4) 0.1904(2) 0.0838(14) Uani 1 1 d . . . . .
H51 H 0.532436 0.318399 0.171419 0.101 Uiso 1 1 calc R . . . .
C52 C 0.6263(5) 0.2930(4) 0.2262(3) 0.0980(17) Uani 1 1 d . . . . .
H52 H 0.581815 0.222443 0.230907 0.118 Uiso 1 1 calc R . . . .
C54 C 0.7606(3) 0.5009(3) 0.21241(17) 0.0558(9) Uani 1 1 d . . . . .
C56 C 0.9049(3) 0.6829(3) 0.22440(14) 0.0443(8) Uani 1 1 d . . . . .
C57 C 1.0598(3) 0.7263(3) 0.26021(14) 0.0470(8) Uani 1 1 d . . . . .
C59 C 0.7214(4) 0.3396(4) 0.2554(2) 0.0889(15) Uani 1 1 d . . . . .
H59 H 0.739265 0.299542 0.279936 0.107 Uiso 1 1 calc R . . . .
C60 C 0.7908(4) 0.4439(3) 0.2492(2) 0.0689(11) Uani 1 1 d . . . . .
H60 H 0.854952 0.474589 0.268727 0.083 Uiso 1 1 calc R . . . .
C63 C 1.0139(3) 0.8456(3) 0.25203(14) 0.0428(8) Uani 1 1 d . . . . .
C66 C 1.0077(4) 0.5008(4) 0.42366(19) 0.0759(12) Uani 1 1 d . . . . .
H66 H 1.005258 0.526834 0.462834 0.091 Uiso 1 1 calc R . . . .
C67 C 0.9648(4) 0.3973(4) 0.4157(2) 0.0813(13) Uani 1 1 d . . . . .
H67 H 0.934852 0.352625 0.449449 0.098 Uiso 1 1 calc R . . . .
C68 C 0.9663(4) 0.3598(4) 0.3577(3) 0.0878(14) Uani 1 1 d . . . . .
H68 H 0.935834 0.288906 0.351773 0.105 Uiso 1 1 calc R . . . .
C70 C 1.1165(3) 0.6017(3) 0.26238(16) 0.0538(9) Uani 1 1 d . . . . .
H70 H 1.077085 0.574588 0.223476 0.065 Uiso 1 1 calc R . . . .
C72 C 1.2233(3) 0.6148(4) 0.2543(2) 0.0755(12) Uani 1 1 d . . . . .
H72A H 1.257824 0.660749 0.219922 0.113 Uiso 1 1 calc GR . . . .
H72B H 1.217040 0.548853 0.245793 0.113 Uiso 1 1 calc GR . . . .
H72C H 1.262454 0.642910 0.292042 0.113 Uiso 1 1 calc GR . . . .
C73 C 1.0126(4) 0.4259(3) 0.3072(2) 0.0754(12) Uani 1 1 d . . . . .
H73 H 1.012652 0.399328 0.267761 0.091 Uiso 1 1 calc R . . . .
C74 C 1.0584(3) 0.5311(3) 0.31571(15) 0.0468(8) Uani 1 1 d . . . . .
C75 C 1.0550(3) 0.5678(3) 0.37423(16) 0.0569(9) Uani 1 1 d . . . . .
H75 H 1.084855 0.638562 0.380605 0.068 Uiso 1 1 calc R . . . .
C77 C 1.1366(3) 1.0346(3) 0.26554(16) 0.0517(9) Uani 1 1 d . . . . .
C78 C 1.1283(3) 1.1237(3) 0.26263(16) 0.0531(9) Uani 1 1 d . . . . .
C79 C 1.3103(4) 1.2277(4) 0.2732(2) 0.0879(14) Uani 1 1 d . . . . .
H79 H 1.369507 1.292254 0.275840 0.106 Uiso 1 1 calc R . . . .
C80 C 1.3185(4) 1.1392(4) 0.2765(3) 0.0894(15) Uani 1 1 d . . . . .
H80 H 1.383327 1.145669 0.281176 0.107 Uiso 1 1 calc R . . . .
C81 C 1.2166(4) 1.2210(3) 0.2660(2) 0.0729(12) Uani 1 1 d . . . . .
H81 H 1.211578 1.280362 0.263306 0.087 Uiso 1 1 calc R . . . .
C82 C 1.2322(3) 1.0417(3) 0.2731(2) 0.0722(12) Uani 1 1 d . . . . .
H82 H 1.237952 0.982805 0.275872 0.087 Uiso 1 1 calc R . . . .
C83 C 1.0200(3) 1.0911(3) 0.25550(14) 0.0490(9) Uani 1 1 d . . . . .
C84 C 0.9649(3) 0.9833(3) 0.25320(13) 0.0430(8) Uani 1 1 d . . . . .
C85 C 0.9684(4) 1.1465(3) 0.25192(18) 0.0630(11) Uani 1 1 d . . . . .
H85 H 1.004887 1.218267 0.253251 0.076 Uiso 1 1 calc R . . . .
C86 C 0.8633(4) 1.0941(3) 0.24643(18) 0.0643(11) Uani 1 1 d . . . . .
H86 H 0.827969 1.130428 0.244155 0.077 Uiso 1 1 calc R . . . .
C87 C 0.8091(3) 0.9873(3) 0.24422(16) 0.0592(10) Uani 1 1 d . . . . .
H87 H 0.737605 0.953231 0.240309 0.071 Uiso 1 1 calc R . . . .
C88 C 0.8583(3) 0.9294(3) 0.24767(14) 0.0489(8) Uani 1 1 d . . . . .
H88 H 0.821260 0.857718 0.246337 0.059 Uiso 1 1 calc R . . . .
O250 O 0.06990(19) -0.13620(18) 0.94007(11) 0.0543(6) Uani 1 1 d . . . . .
N222 N 0.3563(2) 0.0779(2) 0.89525(12) 0.0475(7) Uani 1 1 d . . . . .
N224 N 0.2365(2) -0.0885(2) 0.93543(13) 0.0500(7) Uani 1 1 d . . . . .
N226 N 0.1794(2) 0.0286(2) 0.90705(12) 0.0457(7) Uani 1 1 d . . . . .
N242 N 0.2972(2) 0.1891(2) 0.86716(13) 0.0494(7) Uani 1 1 d . . . . .
N251 N 0.4100(2) -0.0371(2) 0.92556(12) 0.0460(7) Uani 1 1 d . . . . .
C223 C 0.3303(3) -0.0147(3) 0.91846(14) 0.0434(8) Uani 1 1 d . . . . .
C227 C 0.2770(3) 0.0952(3) 0.89097(14) 0.0445(8) Uani 1 1 d . . . . .
C228 C -0.1095(3) -0.2238(3) 0.9215(2) 0.0747(12) Uani 1 1 d . . . . .
H22A H -0.097947 -0.259553 0.887838 0.112 Uiso 1 1 calc GR . . . .
H22B H -0.168819 -0.217459 0.912163 0.112 Uiso 1 1 calc GR . . . .
H22C H -0.121032 -0.261908 0.959746 0.112 Uiso 1 1 calc GR . . . .
C229 C -0.0156(3) -0.1173(3) 0.92885(16) 0.0514(9) Uani 1 1 d . . . . .
H229 H -0.003612 -0.078072 0.889895 0.062 Uiso 1 1 calc R . . . .
C230 C -0.0280(3) -0.0592(3) 0.98256(15) 0.0484(8) Uani 1 1 d . . . . .
C231 C -0.0872(3) -0.0127(4) 0.9741(2) 0.0756(13) Uani 1 1 d . . . . .
H231 H -0.113647 -0.012446 0.934676 0.091 Uiso 1 1 calc R . . . .
C232 C -0.1071(4) 0.0331(4) 1.0241(3) 0.0899(15) Uani 1 1 d . . . . .
H232 H -0.147723 0.063378 1.018245 0.108 Uiso 1 1 calc R . . . .
C233 C -0.0678(4) 0.0346(4) 1.0824(2) 0.0834(14) Uani 1 1 d . . . . .
H233 H -0.082102 0.064970 1.116092 0.100 Uiso 1 1 calc R . . . .
C234 C -0.0075(4) -0.0089(3) 1.09038(19) 0.0762(12) Uani 1 1 d . . . . .
H234 H 0.020531 -0.007141 1.129612 0.091 Uiso 1 1 calc R . . . .
C235 C 0.0124(3) -0.0557(3) 1.04060(16) 0.0577(9) Uani 1 1 d . . . . .
H235 H 0.053734 -0.085051 1.046704 0.069 Uiso 1 1 calc R . . . .
C236 C 0.1524(3) 0.2083(3) 0.9161(2) 0.0691(11) Uani 1 1 d . . . . .
H236 H 0.119285 0.144248 0.935828 0.083 Uiso 1 1 calc R . . . .
C237 C 0.1172(4) 0.2778(4) 0.9220(2) 0.0894(15) Uani 1 1 d . . . . .
H237 H 0.058698 0.259537 0.946082 0.107 Uiso 1 1 calc R . . . .
C238 C 0.1663(5) 0.3730(4) 0.8934(3) 0.0954(18) Uani 1 1 d . . . . .
H238 H 0.140816 0.417847 0.898889 0.115 Uiso 1 1 calc R . . . .
C239 C 0.2517(4) 0.4025(4) 0.8572(2) 0.0827(15) Uani 1 1 d . . . . .
H239 H 0.284545 0.467077 0.838130 0.099 Uiso 1 1 calc R . . . .
C240 C 0.2891(3) 0.3346(3) 0.84913(18) 0.0615(11) Uani 1 1 d . . . . .
C241 C 0.2395(3) 0.2389(3) 0.87929(16) 0.0543(9) Uani 1 1 d . . . . .
C243 C 0.3752(3) 0.3425(3) 0.81438(18) 0.0625(11) Uani 1 1 d . . . . .
C244 C 0.4457(4) 0.4160(4) 0.7732(2) 0.0832(14) Uani 1 1 d . . . . .
H244 H 0.445567 0.477255 0.766107 0.100 Uiso 1 1 calc R . . . .
C245 C 0.5146(4) 0.3970(5) 0.7434(3) 0.0992(17) Uani 1 1 d . . . . .
H245 H 0.561919 0.445874 0.715800 0.119 Uiso 1 1 calc R . . . .
C246 C 0.5159(4) 0.3066(4) 0.7533(2) 0.0854(14) Uani 1 1 d . . . . .
H246 H 0.562722 0.294990 0.731146 0.102 Uiso 1 1 calc R . . . .
C247 C 0.4490(3) 0.2321(3) 0.79550(18) 0.0644(10) Uani 1 1 d . . . . .
H247 H 0.450960 0.171861 0.802892 0.077 Uiso 1 1 calc R . . . .
C248 C 0.3792(3) 0.2527(3) 0.82603(16) 0.0532(9) Uani 1 1 d . . . . .
C249 C 0.1652(3) -0.0606(3) 0.92671(14) 0.0462(8) Uani 1 1 d . . . . .
C252 C 0.5175(3) 0.0345(3) 0.92007(13) 0.0428(8) Uani 1 1 d . . . . .
C253 C 0.5713(3) 0.1410(3) 0.91434(14) 0.0488(9) Uani 1 1 d . . . . .
H253 H 0.536751 0.178224 0.912639 0.059 Uiso 1 1 calc R . . . .
C254 C 0.6777(3) 0.1904(3) 0.91122(16) 0.0579(9) Uani 1 1 d . . . . .
H254 H 0.714837 0.261944 0.907745 0.069 Uiso 1 1 calc R . . . .
C255 C 0.7305(3) 0.1366(3) 0.91311(18) 0.0636(10) Uani 1 1 d . . . . .
H255 H 0.802183 0.172088 0.910573 0.076 Uiso 1 1 calc R . . . .
C256 C 0.6777(3) 0.0309(3) 0.91874(17) 0.0626(10) Uani 1 1 d . . . . .
H256 H 0.713037 -0.005448 0.920154 0.075 Uiso 1 1 calc R . . . .
C257 C 0.5707(3) -0.0206(3) 0.92226(15) 0.0485(9) Uani 1 1 d . . . . .
C258 C 0.4953(3) -0.1285(3) 0.92940(16) 0.0545(9) Uani 1 1 d . . . . .
C259 C 0.3969(3) -0.1374(3) 0.93233(15) 0.0518(9) Uani 1 1 d . . . . .
C260 C 0.3089(4) -0.2326(3) 0.9395(2) 0.0708(11) Uani 1 1 d . . . . .
H260 H 0.244089 -0.238611 0.941694 0.085 Uiso 1 1 calc R . . . .
C261 C 0.3201(4) -0.3187(4) 0.9431(3) 0.0883(14) Uani 1 1 d . . . . .
H261 H 0.261757 -0.383392 0.948063 0.106 Uiso 1 1 calc R . . . .
C262 C 0.4174(4) -0.3106(4) 0.9396(2) 0.0859(15) Uani 1 1 d . . . . .
H262 H 0.422949 -0.369718 0.941947 0.103 Uiso 1 1 calc R . . . .
C263 C 0.5036(4) -0.2169(4) 0.9329(2) 0.0716(12) Uani 1 1 d . . . . .
H263 H 0.568117 -0.211795 0.930675 0.086 Uiso 1 1 calc R . . . .
O97 O 0.92931(19) 1.13564(18) 0.44016(11) 0.0541(6) Uani 1 1 d . . . . .
N99 N 0.8200(2) 0.9710(2) 0.40718(12) 0.0450(7) Uani 1 1 d . . . . .
N100 N 0.7623(2) 1.0877(2) 0.43546(13) 0.0494(7) Uani 1 1 d . . . . .
N102 N 0.6432(2) 0.9219(2) 0.39525(12) 0.0470(7) Uani 1 1 d . . . . .
N104 N 0.7020(2) 0.8105(2) 0.36729(12) 0.0492(7) Uani 1 1 d . . . . .
N117 N 0.5891(2) 1.0364(2) 0.42548(12) 0.0458(7) Uani 1 1 d . . . . .
C89 C 1.0070(4) 1.0083(3) 0.59020(19) 0.0779(13) Uani 1 1 d . . . . .
H89 H 0.979270 1.006333 0.629580 0.093 Uiso 1 1 calc R . . . .
C90 C 1.0674(4) 0.9647(3) 0.5815(2) 0.0817(15) Uani 1 1 d . . . . .
H90 H 1.081410 0.933730 0.614998 0.098 Uiso 1 1 calc R . . . .
C91 C 1.1067(4) 0.9667(4) 0.5242(3) 0.0898(15) Uani 1 1 d . . . . .
H91 H 1.147473 0.936673 0.518274 0.108 Uiso 1 1 calc R . . . .
C92 C 1.0869(3) 1.0129(4) 0.4743(2) 0.0765(13) Uani 1 1 d . . . . .
H92 H 1.113860 1.013202 0.434944 0.092 Uiso 1 1 calc R . . . .
C93 C 1.0272(3) 1.0587(3) 0.48241(15) 0.0470(8) Uani 1 1 d . . . . .
C94 C 0.9868(3) 1.0554(3) 0.54068(16) 0.0566(10) Uani 1 1 d . . . . .
H94 H 0.945683 1.085015 0.546958 0.068 Uiso 1 1 calc R . . . .
C95 C 1.1081(3) 1.2231(3) 0.4216(2) 0.0742(12) Uani 1 1 d . . . . .
H95A H 1.097727 1.257357 0.386632 0.111 Uiso 1 1 calc GR . . . .
H95B H 1.168029 1.216788 0.414166 0.111 Uiso 1 1 calc GR . . . .
H95C H 1.117942 1.262500 0.459062 0.111 Uiso 1 1 calc GR . . . .
C96 C 1.0148(3) 1.1171(3) 0.42918(16) 0.0522(9) Uani 1 1 d . . . . .
H96 H 1.002825 1.077993 0.390188 0.063 Uiso 1 1 calc R . . . .
C98 C 0.8335(3) 1.0597(3) 0.42710(14) 0.0460(8) Uani 1 1 d . . . . .
C101 C 0.6683(3) 1.0140(3) 0.41869(14) 0.0431(8) Uani 1 1 d . . . . .
C103 C 0.7219(3) 0.9046(3) 0.39111(14) 0.0450(8) Uani 1 1 d . . . . .
C105 C 0.7597(3) 0.7607(3) 0.37932(16) 0.0555(9) Uani 1 1 d . . . . .
C106 C 0.8469(3) 0.7911(4) 0.4163(2) 0.0697(12) Uani 1 1 d . . . . .
H106 H 0.880156 0.855144 0.436081 0.084 Uiso 1 1 calc R . . . .
C107 C 0.8816(4) 0.7218(4) 0.4224(2) 0.0880(15) Uani 1 1 d . . . . .
H107 H 0.940069 0.740323 0.446584 0.106 Uiso 1 1 calc R . . . .
C108 C 0.8339(5) 0.6270(4) 0.3943(3) 0.0971(17) Uani 1 1 d . . . . .
H108 H 0.859742 0.582494 0.400006 0.116 Uiso 1 1 calc R . . . .
C109 C 0.7480(4) 0.5972(4) 0.3576(2) 0.0836(14) Uani 1 1 d . . . . .
H109 H 0.715475 0.532684 0.338484 0.100 Uiso 1 1 calc R . . . .
C110 C 0.7100(3) 0.6646(3) 0.34948(17) 0.0625(10) Uani 1 1 d . . . . .
C111 C 0.6199(3) 0.7467(3) 0.32605(16) 0.0534(9) Uani 1 1 d . . . . .
C112 C 0.5505(3) 0.7677(4) 0.29516(18) 0.0672(11) Uani 1 1 d . . . . .
H112 H 0.548788 0.828156 0.302325 0.081 Uiso 1 1 calc R . . . .
C113 C 0.4836(4) 0.6931(4) 0.2529(2) 0.0871(15) Uani 1 1 d . . . . .
H113 H 0.436739 0.704683 0.230818 0.105 Uiso 1 1 calc R . . . .
C114 C 0.4846(4) 0.6032(5) 0.2429(2) 0.0969(18) Uani 1 1 d . . . . .
H114 H 0.437310 0.554468 0.215199 0.116 Uiso 1 1 calc R . . . .
C115 C 0.6244(3) 0.6576(3) 0.31429(17) 0.0624(10) Uani 1 1 d . . . . .
C116 C 0.5534(4) 0.5841(4) 0.2725(2) 0.0844(15) Uani 1 1 d . . . . .
H116 H 0.553547 0.522868 0.265254 0.101 Uiso 1 1 calc R . . . .
C118 C 0.4812(3) 0.9647(3) 0.42026(13) 0.0424(8) Uani 1 1 d . . . . .
C119 C 0.4280(3) 0.8585(3) 0.41459(14) 0.0485(8) Uani 1 1 d . . . . .
H119 H 0.462672 0.821433 0.413084 0.058 Uiso 1 1 calc R . . . .
C120 C 0.3215(3) 0.8089(3) 0.41121(16) 0.0565(9) Uani 1 1 d . . . . .
H120 H 0.284317 0.737433 0.407519 0.068 Uiso 1 1 calc R . . . .
C121 C 0.2686(3) 0.8631(3) 0.41319(18) 0.0632(10) Uani 1 1 d . . . . .
H121 H 0.196920 0.827727 0.410566 0.076 Uiso 1 1 calc R . . . .
C122 C 0.3213(3) 0.9684(3) 0.41898(18) 0.0622(10) Uani 1 1 d . . . . .
H122 H 0.286052 1.004885 0.420590 0.075 Uiso 1 1 calc R . . . .
C123 C 0.4286(3) 1.0200(3) 0.42240(14) 0.0479(8) Uani 1 1 d . . . . .
C124 C 0.5042(3) 1.1281(3) 0.42925(16) 0.0543(9) Uani 1 1 d . . . . .
C125 C 0.6018(3) 1.1367(3) 0.43248(15) 0.0509(9) Uani 1 1 d . . . . .
C126 C 0.4960(4) 1.2167(4) 0.4333(2) 0.0727(12) Uani 1 1 d . . . . .
H126 H 0.431574 1.211696 0.431200 0.087 Uiso 1 1 calc R . . . .
C127 C 0.5826(4) 1.3106(4) 0.4404(2) 0.0860(14) Uani 1 1 d . . . . .
H127 H 0.577012 1.369687 0.443043 0.103 Uiso 1 1 calc R . . . .
C128 C 0.6796(4) 1.3188(4) 0.4438(2) 0.0872(14) Uani 1 1 d . . . . .
H128 H 0.738041 1.383460 0.448565 0.105 Uiso 1 1 calc R . . . .
C129 C 0.6904(4) 1.2325(3) 0.4402(2) 0.0719(12) Uani 1 1 d . . . . .
H129 H 0.755114 1.238223 0.442822 0.086 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O33 C16 1.334(4) . ?
O33 C34 1.453(4) . ?
N7 C6 1.416(5) . ?
N7 C8 1.416(5) . ?
N7 C14 1.393(4) . ?
N15 C14 1.334(4) . ?
N15 C16 1.325(4) . ?
N17 C16 1.330(4) . ?
N17 C18 1.326(4) . ?
N19 C14 1.325(4) . ?
N19 C18 1.338(4) . ?
N20 C18 1.392(4) . ?
N20 C21 1.428(4) . ?
N20 C32 1.421(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(7) . ?
C1 C5 1.387(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(6) . ?
C4 C6 1.402(5) . ?
C4 C13 1.441(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(6) . ?
C8 C9 1.395(6) . ?
C8 C13 1.402(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.369(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(6) . ?
C21 C22 1.389(5) . ?
C21 C26 1.405(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.398(5) . ?
C26 C27 1.445(5) . ?
C27 C28 1.385(5) . ?
C27 C32 1.394(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.388(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.512(5) . ?
C34 C36 1.499(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.368(5) . ?
C36 C41 1.384(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.351(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.371(6) . ?
C41 H41 0.9300 . ?
O199 C198 1.341(4) . ?
O199 C200 1.462(4) . ?
N192 C185 1.420(4) . ?
N192 C187 1.413(4) . ?
N192 C193 1.392(4) . ?
N194 C193 1.338(4) . ?
N194 C198 1.325(4) . ?
N195 C193 1.320(4) . ?
N195 C196 1.340(4) . ?
N197 C196 1.327(4) . ?
N197 C198 1.323(4) . ?
N208 C196 1.389(4) . ?
N208 C209 1.425(4) . ?
N208 C216 1.423(5) . ?
C180 H180 0.9300 . ?
C180 C181 1.390(6) . ?
C180 C185 1.399(5) . ?
C181 H181 0.9300 . ?
C181 C182 1.370(7) . ?
C182 H182 0.9300 . ?
C182 C183 1.357(7) . ?
C183 H183 0.9300 . ?
C183 C184 1.396(6) . ?
C184 C185 1.398(5) . ?
C184 C186 1.436(6) . ?
C186 C187 1.395(5) . ?
C186 C189 1.397(6) . ?
C187 C188 1.390(5) . ?
C188 H188 0.9300 . ?
C188 C191 1.382(6) . ?
C189 H189 0.9300 . ?
C189 C190 1.376(7) . ?
C190 H190 0.9300 . ?
C190 C191 1.381(8) . ?
C191 H191 0.9300 . ?
C200 H200 0.9800 . ?
C200 C201 1.516(5) . ?
C200 C202 1.502(4) . ?
C201 H20A 0.9600 . ?
C201 H20B 0.9600 . ?
C201 H20C 0.9600 . ?
C202 C203 1.369(5) . ?
C202 C207 1.378(5) . ?
C203 H203 0.9300 . ?
C203 C204 1.382(5) . ?
C204 H204 0.9300 . ?
C204 C205 1.364(7) . ?
C205 H205 0.9300 . ?
C205 C206 1.359(7) . ?
C206 H206 0.9300 . ?
C206 C207 1.374(6) . ?
C207 H207 0.9300 . ?
C209 C210 1.388(5) . ?
C209 C214 1.397(5) . ?
C210 H210 0.9300 . ?
C210 C211 1.383(5) . ?
C211 H211 0.9300 . ?
C211 C212 1.384(6) . ?
C212 H212 0.9300 . ?
C212 C213 1.372(6) . ?
C213 H213 0.9300 . ?
C213 C214 1.392(5) . ?
C214 C215 1.446(5) . ?
C215 C216 1.398(5) . ?
C215 C220 1.394(6) . ?
C216 C217 1.388(5) . ?
C217 H217 0.9300 . ?
C217 C218 1.383(6) . ?
C218 H218 0.9300 . ?
C218 C219 1.392(6) . ?
C219 H219 0.9300 . ?
C219 C220 1.364(6) . ?
C220 H220 0.9300 . ?
O152 C151 1.330(4) . ?
O152 C153 1.457(5) . ?
N148 C140 1.413(4) . ?
N148 C146 1.414(5) . ?
N148 C149 1.388(4) . ?
N150 C149 1.334(4) . ?
N150 C151 1.318(4) . ?
N161 C149 1.331(4) . ?
N161 C175 1.333(4) . ?
N162 C151 1.343(5) . ?
N162 C175 1.324(4) . ?
N163 C164 1.431(4) . ?
N163 C175 1.394(4) . ?
N163 C177 1.419(4) . ?
C131 H131 0.9300 . ?
C131 C132 1.368(7) . ?
C131 C135 1.360(7) . ?
C132 H132 0.9300 . ?
C132 C133 1.390(5) . ?
C133 H133 0.9300 . ?
C133 C140 1.393(5) . ?
C135 H135 0.9300 . ?
C135 C141 1.394(6) . ?
C140 C141 1.393(5) . ?
C141 C147 1.439(6) . ?
C142 H142 0.9300 . ?
C142 C143 1.368(7) . ?
C142 C147 1.393(6) . ?
C143 H143 0.9300 . ?
C143 C144 1.370(7) . ?
C144 H144 0.9300 . ?
C144 C145 1.386(6) . ?
C145 H145 0.9300 . ?
C145 C146 1.388(5) . ?
C146 C147 1.398(5) . ?
C153 H153 0.9800 . ?
C153 C154 1.514(5) . ?
C153 C155 1.506(4) . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C155 C156 1.385(6) . ?
C155 C160 1.368(5) . ?
C156 H156 0.9300 . ?
C156 C157 1.386(6) . ?
C157 H157 0.9300 . ?
C157 C158 1.364(7) . ?
C158 H158 0.9300 . ?
C158 C159 1.370(7) . ?
C159 H159 0.9300 . ?
C159 C160 1.379(5) . ?
C160 H160 0.9300 . ?
C164 C165 1.385(5) . ?
C164 C169 1.402(5) . ?
C165 H165 0.9300 . ?
C165 C166 1.391(6) . ?
C166 H166 0.9300 . ?
C166 C167 1.385(7) . ?
C167 H167 0.9300 . ?
C167 C170 1.368(6) . ?
C169 C170 1.400(5) . ?
C169 C179 1.440(5) . ?
C170 H170 0.9300 . ?
C172 H172 0.9300 . ?
C172 C173 1.384(6) . ?
C172 C176 1.385(5) . ?
C173 H173 0.9300 . ?
C173 C178 1.369(5) . ?
C176 H176 0.9300 . ?
C176 C177 1.390(4) . ?
C177 C179 1.398(5) . ?
C178 H178 0.9300 . ?
C178 C179 1.392(5) . ?
O58 C57 1.341(4) . ?
O58 C70 1.454(4) . ?
N55 C50 1.422(4) . ?
N55 C54 1.413(5) . ?
N55 C56 1.387(4) . ?
N61 C56 1.339(4) . ?
N61 C57 1.317(4) . ?
N62 C57 1.333(4) . ?
N62 C63 1.329(4) . ?
N64 C56 1.321(4) . ?
N64 C63 1.338(4) . ?
N76 C63 1.383(4) . ?
N76 C77 1.425(4) . ?
N76 C84 1.428(4) . ?
C44 C45 1.435(6) . ?
C44 C51 1.380(7) . ?
C44 C54 1.400(5) . ?
C45 C46 1.399(6) . ?
C45 C50 1.390(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.360(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.374(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.394(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.394(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(7) . ?
C52 H52 0.9300 . ?
C52 C59 1.380(7) . ?
C54 C60 1.389(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.383(6) . ?
C60 H60 0.9300 . ?
C66 H66 0.9300 . ?
C66 C67 1.358(7) . ?
C66 C75 1.381(6) . ?
C67 H67 0.9300 . ?
C67 C68 1.363(7) . ?
C68 H68 0.9300 . ?
C68 C73 1.390(7) . ?
C70 H70 0.9800 . ?
C70 C72 1.519(5) . ?
C70 C74 1.498(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C74 1.378(5) . ?
C74 C75 1.374(5) . ?
C75 H75 0.9300 . ?
C77 C78 1.400(5) . ?
C77 C82 1.389(5) . ?
C78 C81 1.395(6) . ?
C78 C83 1.447(5) . ?
C79 H79 0.9300 . ?
C79 C80 1.391(6) . ?
C79 C81 1.364(6) . ?
C80 H80 0.9300 . ?
C80 C82 1.385(6) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C84 1.397(5) . ?
C83 C85 1.390(5) . ?
C84 C88 1.386(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.367(6) . ?
C86 H86 0.9300 . ?
C86 C87 1.385(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.391(5) . ?
C88 H88 0.9300 . ?
O250 C229 1.462(4) . ?
O250 C249 1.335(4) . ?
N222 C223 1.333(4) . ?
N222 C227 1.337(4) . ?
N224 C223 1.330(4) . ?
N224 C249 1.339(4) . ?
N226 C227 1.337(4) . ?
N226 C249 1.311(4) . ?
N242 C227 1.379(4) . ?
N242 C241 1.418(4) . ?
N242 C248 1.418(5) . ?
N251 C223 1.398(4) . ?
N251 C252 1.423(4) . ?
N251 C259 1.420(4) . ?
C228 H22A 0.9600 . ?
C228 H22B 0.9600 . ?
C228 H22C 0.9600 . ?
C228 C229 1.516(5) . ?
C229 H229 0.9800 . ?
C229 C230 1.504(4) . ?
C230 C231 1.385(5) . ?
C230 C235 1.366(5) . ?
C231 H231 0.9300 . ?
C231 C232 1.378(6) . ?
C232 H232 0.9300 . ?
C232 C233 1.370(7) . ?
C233 H233 0.9300 . ?
C233 C234 1.362(7) . ?
C234 H234 0.9300 . ?
C234 C235 1.383(5) . ?
C235 H235 0.9300 . ?
C236 H236 0.9300 . ?
C236 C237 1.387(6) . ?
C236 C241 1.388(6) . ?
C237 H237 0.9300 . ?
C237 C238 1.376(8) . ?
C238 H238 0.9300 . ?
C238 C239 1.364(8) . ?
C239 H239 0.9300 . ?
C239 C240 1.394(6) . ?
C240 C241 1.397(6) . ?
C240 C243 1.437(6) . ?
C243 C244 1.390(7) . ?
C243 C248 1.397(5) . ?
C244 H244 0.9300 . ?
C244 C245 1.357(7) . ?
C245 H245 0.9300 . ?
C245 C246 1.378(7) . ?
C246 H246 0.9300 . ?
C246 C247 1.391(6) . ?
C247 H247 0.9300 . ?
C247 C248 1.390(5) . ?
C252 C253 1.385(5) . ?
C252 C257 1.406(4) . ?
C253 H253 0.9300 . ?
C253 C254 1.381(5) . ?
C254 H254 0.9300 . ?
C254 C255 1.383(5) . ?
C255 H255 0.9300 . ?
C255 C256 1.374(6) . ?
C256 H256 0.9300 . ?
C256 C257 1.388(5) . ?
C257 C258 1.442(5) . ?
C258 C259 1.412(5) . ?
C258 C263 1.391(5) . ?
C259 C260 1.383(6) . ?
C260 H260 0.9300 . ?
C260 C261 1.380(6) . ?
C261 H261 0.9300 . ?
C261 C262 1.402(7) . ?
C262 H262 0.9300 . ?
C262 C263 1.357(6) . ?
C263 H263 0.9300 . ?
O97 C96 1.457(4) . ?
O97 C98 1.339(4) . ?
N99 C98 1.310(4) . ?
N99 C103 1.341(4) . ?
N100 C98 1.337(4) . ?
N100 C101 1.331(4) . ?
N102 C101 1.331(4) . ?
N102 C103 1.329(4) . ?
N104 C103 1.383(4) . ?
N104 C105 1.417(4) . ?
N104 C111 1.421(4) . ?
N117 C101 1.391(4) . ?
N117 C118 1.427(4) . ?
N117 C125 1.423(4) . ?
C89 H89 0.9300 . ?
C89 C90 1.367(6) . ?
C89 C94 1.384(5) . ?
C90 H90 0.9300 . ?
C90 C91 1.350(7) . ?
C91 H91 0.9300 . ?
C91 C92 1.378(6) . ?
C92 H92 0.9300 . ?
C92 C93 1.382(5) . ?
C93 C94 1.371(5) . ?
C93 C96 1.499(5) . ?
C94 H94 0.9300 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C95 C96 1.508(6) . ?
C96 H96 0.9800 . ?
C105 C106 1.392(6) . ?
C105 C110 1.399(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.379(6) . ?
C107 H107 0.9300 . ?
C107 C108 1.366(7) . ?
C108 H108 0.9300 . ?
C108 C109 1.375(7) . ?
C109 H109 0.9300 . ?
C109 C110 1.394(6) . ?
C110 C115 1.443(6) . ?
C111 C112 1.392(5) . ?
C111 C115 1.390(5) . ?
C112 H112 0.9300 . ?
C112 C113 1.393(5) . ?
C113 H113 0.9300 . ?
C113 C114 1.369(7) . ?
C114 H114 0.9300 . ?
C114 C116 1.355(7) . ?
C115 C116 1.401(6) . ?
C116 H116 0.9300 . ?
C118 C119 1.382(5) . ?
C118 C123 1.399(4) . ?
C119 H119 0.9300 . ?
C119 C120 1.383(5) . ?
C120 H120 0.9300 . ?
C120 C121 1.388(5) . ?
C121 H121 0.9300 . ?
C121 C122 1.370(6) . ?
C122 H122 0.9300 . ?
C122 C123 1.393(5) . ?
C123 C124 1.445(5) . ?
C124 C125 1.403(5) . ?
C124 C126 1.393(5) . ?
C125 C129 1.392(6) . ?
C126 H126 0.9300 . ?
C126 C127 1.362(6) . ?
C127 H127 0.9300 . ?
C127 C128 1.397(7) . ?
C128 H128 0.9300 . ?
C128 C129 1.380(6) . ?
C129 H129 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 O33 C34 118.5(3) . . ?
C8 N7 C6 108.4(3) . . ?
C14 N7 C6 125.9(3) . . ?
C14 N7 C8 125.7(3) . . ?
C16 N15 C14 112.6(3) . . ?
C18 N17 C16 113.1(3) . . ?
C14 N19 C18 113.4(3) . . ?
C18 N20 C21 125.1(3) . . ?
C18 N20 C32 126.9(3) . . ?
C32 N20 C21 107.6(3) . . ?
C2 C1 H1 119.1 . . ?
C2 C1 C5 121.7(6) . . ?
C5 C1 H1 119.1 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C6 119.2(5) . . ?
C3 C4 C13 132.9(4) . . ?
C6 C4 C13 108.0(4) . . ?
C1 C5 H5 121.2 . . ?
C1 C5 C6 117.6(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C6 N7 107.8(4) . . ?
C5 C6 N7 130.7(3) . . ?
C5 C6 C4 121.4(4) . . ?
C9 C8 N7 130.1(3) . . ?
C9 C8 C13 121.5(4) . . ?
C13 C8 N7 108.1(4) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 C8 116.8(4) . . ?
C10 C9 H9 121.6 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.8(5) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C4 107.6(3) . . ?
C12 C13 C4 133.6(4) . . ?
C12 C13 C8 118.8(5) . . ?
N15 C14 N7 116.1(3) . . ?
N19 C14 N7 117.0(3) . . ?
N19 C14 N15 126.9(3) . . ?
N15 C16 O33 118.8(3) . . ?
N15 C16 N17 127.5(3) . . ?
N17 C16 O33 113.7(3) . . ?
N17 C18 N19 126.3(3) . . ?
N17 C18 N20 117.2(3) . . ?
N19 C18 N20 116.4(3) . . ?
C22 C21 N20 130.9(4) . . ?
C22 C21 C26 120.9(3) . . ?
C26 C21 N20 108.2(3) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 H22 121.0 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(4) . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C27 107.5(3) . . ?
C25 C26 C21 119.8(4) . . ?
C25 C26 C27 132.7(4) . . ?
C28 C27 C26 131.4(4) . . ?
C28 C27 C32 120.5(3) . . ?
C32 C27 C26 108.0(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(4) . . ?
C32 C31 H31 121.1 . . ?
C27 C32 N20 108.6(3) . . ?
C31 C32 N20 130.7(3) . . ?
C31 C32 C27 120.6(3) . . ?
O33 C34 H34 109.6 . . ?
O33 C34 C35 104.7(3) . . ?
O33 C34 C36 111.3(3) . . ?
C35 C34 H34 109.6 . . ?
C36 C34 H34 109.6 . . ?
C36 C34 C35 111.8(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 122.0(3) . . ?
C37 C36 C41 118.4(3) . . ?
C41 C36 C34 119.6(3) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(5) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(4) . . ?
C40 C41 H41 119.5 . . ?
C198 O199 C200 118.3(3) . . ?
C187 N192 C185 108.0(3) . . ?
C193 N192 C185 125.4(3) . . ?
C193 N192 C187 126.7(3) . . ?
C198 N194 C193 112.3(3) . . ?
C193 N195 C196 114.0(3) . . ?
C198 N197 C196 113.3(3) . . ?
C196 N208 C209 126.6(3) . . ?
C196 N208 C216 125.4(3) . . ?
C216 N208 C209 107.7(3) . . ?
C181 C180 H180 121.9 . . ?
C181 C180 C185 116.2(4) . . ?
C185 C180 H180 121.9 . . ?
C180 C181 H181 118.6 . . ?
C182 C181 C180 122.8(5) . . ?
C182 C181 H181 118.6 . . ?
C181 C182 H182 119.8 . . ?
C183 C182 C181 120.4(5) . . ?
C183 C182 H182 119.8 . . ?
C182 C183 H183 120.1 . . ?
C182 C183 C184 119.9(5) . . ?
C184 C183 H183 120.1 . . ?
C183 C184 C185 119.0(4) . . ?
C183 C184 C186 133.8(4) . . ?
C185 C184 C186 107.1(3) . . ?
C180 C185 N192 129.6(4) . . ?
C184 C185 N192 108.5(3) . . ?
C184 C185 C180 121.6(4) . . ?
C187 C186 C184 108.5(3) . . ?
C187 C186 C189 119.4(4) . . ?
C189 C186 C184 132.1(5) . . ?
C186 C187 N192 107.8(3) . . ?
C188 C187 N192 130.3(4) . . ?
C188 C187 C186 121.8(4) . . ?
C187 C188 H188 121.4 . . ?
C191 C188 C187 117.1(5) . . ?
C191 C188 H188 121.4 . . ?
C186 C189 H189 120.5 . . ?
C190 C189 C186 119.0(5) . . ?
C190 C189 H189 120.5 . . ?
C189 C190 H190 119.7 . . ?
C189 C190 C191 120.5(5) . . ?
C191 C190 H190 119.7 . . ?
C188 C191 H191 118.9 . . ?
C190 C191 C188 122.1(5) . . ?
C190 C191 H191 118.9 . . ?
N194 C193 N192 115.5(3) . . ?
N195 C193 N192 117.8(3) . . ?
N195 C193 N194 126.7(3) . . ?
N195 C196 N208 116.9(3) . . ?
N197 C196 N195 125.7(3) . . ?
N197 C196 N208 117.4(3) . . ?
N194 C198 O199 118.5(3) . . ?
N197 C198 O199 113.5(3) . . ?
N197 C198 N194 127.9(3) . . ?
O199 C200 H200 109.8 . . ?
O199 C200 C201 104.3(3) . . ?
O199 C200 C202 111.2(3) . . ?
C201 C200 H200 109.8 . . ?
C202 C200 H200 109.8 . . ?
C202 C200 C201 112.0(3) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C203 C202 C200 122.0(3) . . ?
C203 C202 C207 118.6(3) . . ?
C207 C202 C200 119.2(3) . . ?
C202 C203 H203 119.9 . . ?
C202 C203 C204 120.1(4) . . ?
C204 C203 H203 119.9 . . ?
C203 C204 H204 119.7 . . ?
C205 C204 C203 120.7(4) . . ?
C205 C204 H204 119.7 . . ?
C204 C205 H205 120.2 . . ?
C206 C205 C204 119.5(4) . . ?
C206 C205 H205 120.2 . . ?
C205 C206 H206 119.9 . . ?
C205 C206 C207 120.2(5) . . ?
C207 C206 H206 119.9 . . ?
C202 C207 H207 119.6 . . ?
C206 C207 C202 120.9(4) . . ?
C206 C207 H207 119.6 . . ?
C210 C209 N208 130.8(3) . . ?
C210 C209 C214 121.0(3) . . ?
C214 C209 N208 108.3(3) . . ?
C209 C210 H210 121.2 . . ?
C211 C210 C209 117.6(3) . . ?
C211 C210 H210 121.2 . . ?
C210 C211 H211 119.1 . . ?
C210 C211 C212 121.8(4) . . ?
C212 C211 H211 119.1 . . ?
C211 C212 H212 119.7 . . ?
C213 C212 C211 120.6(3) . . ?
C213 C212 H212 119.7 . . ?
C212 C213 H213 120.6 . . ?
C212 C213 C214 118.9(4) . . ?
C214 C213 H213 120.6 . . ?
C209 C214 C215 107.9(3) . . ?
C213 C214 C209 120.2(4) . . ?
C213 C214 C215 132.0(4) . . ?
C216 C215 C214 107.7(3) . . ?
C220 C215 C214 132.3(3) . . ?
C220 C215 C216 120.0(4) . . ?
C215 C216 N208 108.4(3) . . ?
C217 C216 N208 130.9(3) . . ?
C217 C216 C215 120.7(4) . . ?
C216 C217 H217 121.0 . . ?
C218 C217 C216 118.0(4) . . ?
C218 C217 H217 121.0 . . ?
C217 C218 H218 119.2 . . ?
C217 C218 C219 121.6(4) . . ?
C219 C218 H218 119.2 . . ?
C218 C219 H219 119.9 . . ?
C220 C219 C218 120.2(5) . . ?
C220 C219 H219 119.9 . . ?
C215 C220 H220 120.2 . . ?
C219 C220 C215 119.5(4) . . ?
C219 C220 H220 120.2 . . ?
C151 O152 C153 118.0(3) . . ?
C140 N148 C146 108.0(3) . . ?
C149 N148 C140 125.8(3) . . ?
C149 N148 C146 126.1(3) . . ?
C151 N150 C149 112.8(3) . . ?
C149 N161 C175 113.3(3) . . ?
C175 N162 C151 112.8(3) . . ?
C175 N163 C164 125.2(3) . . ?
C175 N163 C177 126.8(3) . . ?
C177 N163 C164 107.6(3) . . ?
C132 C131 H131 119.6 . . ?
C135 C131 H131 119.6 . . ?
C135 C131 C132 120.9(4) . . ?
C131 C132 H132 118.7 . . ?
C131 C132 C133 122.6(5) . . ?
C133 C132 H132 118.7 . . ?
C132 C133 H133 121.9 . . ?
C132 C133 C140 116.1(4) . . ?
C140 C133 H133 121.9 . . ?
C131 C135 H135 120.6 . . ?
C131 C135 C141 118.8(4) . . ?
C141 C135 H135 120.6 . . ?
C133 C140 N148 129.7(3) . . ?
C133 C140 C141 121.6(3) . . ?
C141 C140 N148 108.4(3) . . ?
C135 C141 C147 132.5(4) . . ?
C140 C141 C135 119.9(4) . . ?
C140 C141 C147 107.6(3) . . ?
C143 C142 H142 120.4 . . ?
C143 C142 C147 119.2(4) . . ?
C147 C142 H142 120.4 . . ?
C142 C143 H143 119.6 . . ?
C142 C143 C144 120.8(5) . . ?
C144 C143 H143 119.6 . . ?
C143 C144 H144 119.1 . . ?
C143 C144 C145 121.9(5) . . ?
C145 C144 H144 119.1 . . ?
C144 C145 H145 121.3 . . ?
C144 C145 C146 117.3(4) . . ?
C146 C145 H145 121.3 . . ?
C145 C146 N148 130.6(3) . . ?
C145 C146 C147 121.3(4) . . ?
C147 C146 N148 108.0(3) . . ?
C142 C147 C141 132.8(4) . . ?
C142 C147 C146 119.4(4) . . ?
C146 C147 C141 107.8(3) . . ?
N150 C149 N148 116.2(3) . . ?
N161 C149 N148 117.0(3) . . ?
N161 C149 N150 126.8(3) . . ?
O152 C151 N162 113.1(3) . . ?
N150 C151 O152 119.5(3) . . ?
N150 C151 N162 127.4(3) . . ?
O152 C153 H153 109.7 . . ?
O152 C153 C154 104.8(3) . . ?
O152 C153 C155 111.0(3) . . ?
C154 C153 H153 109.7 . . ?
C155 C153 H153 109.7 . . ?
C155 C153 C154 111.8(3) . . ?
C153 C154 H15A 109.5 . . ?
C153 C154 H15B 109.5 . . ?
C153 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 C153 118.7(3) . . ?
C160 C155 C153 122.2(3) . . ?
C160 C155 C156 118.9(3) . . ?
C155 C156 H156 120.0 . . ?
C155 C156 C157 119.9(5) . . ?
C157 C156 H156 120.0 . . ?
C156 C157 H157 119.7 . . ?
C158 C157 C156 120.6(5) . . ?
C158 C157 H157 119.7 . . ?
C157 C158 H158 120.3 . . ?
C157 C158 C159 119.5(4) . . ?
C159 C158 H158 120.3 . . ?
C158 C159 H159 119.8 . . ?
C158 C159 C160 120.3(4) . . ?
C160 C159 H159 119.8 . . ?
C155 C160 C159 120.8(4) . . ?
C155 C160 H160 119.6 . . ?
C159 C160 H160 119.6 . . ?
C165 C164 N163 130.8(4) . . ?
C165 C164 C169 121.3(3) . . ?
C169 C164 N163 107.9(3) . . ?
C164 C165 H165 121.2 . . ?
C164 C165 C166 117.5(4) . . ?
C166 C165 H165 121.2 . . ?
C165 C166 H166 119.1 . . ?
C167 C166 C165 121.8(4) . . ?
C167 C166 H166 119.1 . . ?
C166 C167 H167 119.8 . . ?
C170 C167 C166 120.5(4) . . ?
C170 C167 H167 119.8 . . ?
C164 C169 C179 108.0(3) . . ?
C170 C169 C164 119.6(4) . . ?
C170 C169 C179 132.4(4) . . ?
C167 C170 C169 119.3(4) . . ?
C167 C170 H170 120.4 . . ?
C169 C170 H170 120.4 . . ?
C173 C172 H172 119.0 . . ?
C173 C172 C176 121.9(3) . . ?
C176 C172 H172 119.0 . . ?
C172 C173 H173 119.8 . . ?
C178 C173 C172 120.4(4) . . ?
C178 C173 H173 119.8 . . ?
N161 C175 N163 116.4(3) . . ?
N162 C175 N161 126.8(3) . . ?
N162 C175 N163 116.8(3) . . ?
C172 C176 H176 121.2 . . ?
C172 C176 C177 117.7(3) . . ?
C177 C176 H176 121.2 . . ?
C176 C177 N163 130.8(3) . . ?
C176 C177 C179 120.6(3) . . ?
C179 C177 N163 108.6(3) . . ?
C173 C178 H178 120.5 . . ?
C173 C178 C179 119.1(4) . . ?
C179 C178 H178 120.5 . . ?
C177 C179 C169 107.7(3) . . ?
C178 C179 C169 131.9(4) . . ?
C178 C179 C177 120.3(3) . . ?
C57 O58 C70 118.5(3) . . ?
C54 N55 C50 107.7(3) . . ?
C56 N55 C50 125.6(3) . . ?
C56 N55 C54 126.8(3) . . ?
C57 N61 C56 112.4(3) . . ?
C63 N62 C57 112.8(3) . . ?
C56 N64 C63 113.8(3) . . ?
C63 N76 C77 126.0(3) . . ?
C63 N76 C84 126.3(3) . . ?
C77 N76 C84 107.4(3) . . ?
C51 C44 C45 132.7(4) . . ?
C51 C44 C54 119.8(4) . . ?
C54 C44 C45 107.5(3) . . ?
C46 C45 C44 132.6(4) . . ?
C50 C45 C44 108.1(3) . . ?
C50 C45 C46 119.2(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.1(5) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.5 . . ?
C46 C47 C48 121.1(4) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 118.9 . . ?
C47 C48 C49 122.2(5) . . ?
C49 C48 H48 118.9 . . ?
C48 C49 H49 122.0 . . ?
C48 C49 C50 116.0(4) . . ?
C50 C49 H49 122.0 . . ?
C45 C50 N55 108.2(3) . . ?
C45 C50 C49 122.3(3) . . ?
C49 C50 N55 129.1(3) . . ?
C44 C51 H51 120.3 . . ?
C52 C51 C44 119.4(5) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C59 120.5(5) . . ?
C59 C52 H52 119.7 . . ?
C44 C54 N55 108.4(3) . . ?
C60 C54 N55 130.4(3) . . ?
C60 C54 C44 121.2(4) . . ?
N61 C56 N55 115.7(3) . . ?
N64 C56 N55 117.5(3) . . ?
N64 C56 N61 126.8(3) . . ?
N61 C57 O58 118.5(3) . . ?
N61 C57 N62 128.1(3) . . ?
N62 C57 O58 113.4(3) . . ?
C52 C59 H59 119.0 . . ?
C52 C59 C60 122.0(5) . . ?
C60 C59 H59 119.0 . . ?
C54 C60 H60 121.5 . . ?
C59 C60 C54 117.1(4) . . ?
C59 C60 H60 121.5 . . ?
N62 C63 N64 126.1(3) . . ?
N62 C63 N76 116.7(3) . . ?
N64 C63 N76 117.2(3) . . ?
C67 C66 H66 119.6 . . ?
C67 C66 C75 120.8(4) . . ?
C75 C66 H66 119.6 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.1(4) . . ?
C68 C67 H67 120.4 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C73 121.0(5) . . ?
C73 C68 H68 119.5 . . ?
O58 C70 H70 109.5 . . ?
O58 C70 C72 104.6(3) . . ?
O58 C70 C74 111.5(3) . . ?
C72 C70 H70 109.5 . . ?
C74 C70 H70 109.5 . . ?
C74 C70 C72 112.2(3) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C68 C73 H73 120.1 . . ?
C74 C73 C68 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 C70 119.1(3) . . ?
C75 C74 C70 122.1(3) . . ?
C75 C74 C73 118.7(4) . . ?
C66 C75 H75 119.7 . . ?
C74 C75 C66 120.7(4) . . ?
C74 C75 H75 119.7 . . ?
C78 C77 N76 108.7(3) . . ?
C82 C77 N76 130.7(3) . . ?
C82 C77 C78 120.7(4) . . ?
C77 C78 C83 107.5(3) . . ?
C81 C78 C77 120.1(4) . . ?
C81 C78 C83 132.3(3) . . ?
C80 C79 H79 119.6 . . ?
C81 C79 H79 119.6 . . ?
C81 C79 C80 120.8(4) . . ?
C79 C80 H80 119.4 . . ?
C82 C80 C79 121.3(4) . . ?
C82 C80 H80 119.4 . . ?
C78 C81 H81 120.5 . . ?
C79 C81 C78 119.0(4) . . ?
C79 C81 H81 120.5 . . ?
C77 C82 H82 121.0 . . ?
C80 C82 C77 118.0(4) . . ?
C80 C82 H82 121.0 . . ?
C84 C83 C78 108.0(3) . . ?
C85 C83 C78 131.8(4) . . ?
C85 C83 C84 120.2(4) . . ?
C83 C84 N76 108.4(3) . . ?
C88 C84 N76 130.4(3) . . ?
C88 C84 C83 121.2(3) . . ?
C83 C85 H85 120.5 . . ?
C86 C85 C83 119.0(4) . . ?
C86 C85 H85 120.5 . . ?
C85 C86 H86 119.8 . . ?
C85 C86 C87 120.5(3) . . ?
C87 C86 H86 119.8 . . ?
C86 C87 H87 119.0 . . ?
C86 C87 C88 121.9(4) . . ?
C88 C87 H87 119.0 . . ?
C84 C88 C87 117.1(3) . . ?
C84 C88 H88 121.4 . . ?
C87 C88 H88 121.4 . . ?
C249 O250 C229 118.0(3) . . ?
C223 N222 C227 113.6(3) . . ?
C223 N224 C249 112.2(3) . . ?
C249 N226 C227 113.6(3) . . ?
C227 N242 C241 126.0(3) . . ?
C227 N242 C248 125.9(3) . . ?
C241 N242 C248 108.0(3) . . ?
C223 N251 C252 126.1(3) . . ?
C223 N251 C259 125.5(3) . . ?
C259 N251 C252 108.1(3) . . ?
N222 C223 N251 116.7(3) . . ?
N224 C223 N222 127.0(3) . . ?
N224 C223 N251 116.4(3) . . ?
N222 C227 N242 117.3(3) . . ?
N226 C227 N222 125.6(3) . . ?
N226 C227 N242 117.0(3) . . ?
H22A C228 H22B 109.5 . . ?
H22A C228 H22C 109.5 . . ?
H22B C228 H22C 109.5 . . ?
C229 C228 H22A 109.5 . . ?
C229 C228 H22B 109.5 . . ?
C229 C228 H22C 109.5 . . ?
O250 C229 C228 104.7(3) . . ?
O250 C229 H229 109.7 . . ?
O250 C229 C230 111.1(3) . . ?
C228 C229 H229 109.7 . . ?
C230 C229 C228 111.7(3) . . ?
C230 C229 H229 109.7 . . ?
C231 C230 C229 119.1(3) . . ?
C235 C230 C229 122.1(3) . . ?
C235 C230 C231 118.7(3) . . ?
C230 C231 H231 120.0 . . ?
C232 C231 C230 120.1(4) . . ?
C232 C231 H231 120.0 . . ?
C231 C232 H232 119.6 . . ?
C233 C232 C231 120.8(4) . . ?
C233 C232 H232 119.6 . . ?
C232 C233 H233 120.4 . . ?
C234 C233 C232 119.2(4) . . ?
C234 C233 H233 120.4 . . ?
C233 C234 H234 119.7 . . ?
C233 C234 C235 120.5(4) . . ?
C235 C234 H234 119.7 . . ?
C230 C235 C234 120.8(4) . . ?
C230 C235 H235 119.6 . . ?
C234 C235 H235 119.6 . . ?
C237 C236 H236 121.7 . . ?
C237 C236 C241 116.7(5) . . ?
C241 C236 H236 121.7 . . ?
C236 C237 H237 119.0 . . ?
C238 C237 C236 122.0(5) . . ?
C238 C237 H237 119.0 . . ?
C237 C238 H238 119.5 . . ?
C239 C238 C237 121.0(4) . . ?
C239 C238 H238 119.5 . . ?
C238 C239 H239 120.4 . . ?
C238 C239 C240 119.1(5) . . ?
C240 C239 H239 120.4 . . ?
C239 C240 C241 119.2(5) . . ?
C239 C240 C243 132.3(5) . . ?
C241 C240 C243 108.5(3) . . ?
C236 C241 N242 130.3(4) . . ?
C236 C241 C240 122.0(3) . . ?
C240 C241 N242 107.6(4) . . ?
C244 C243 C240 133.2(4) . . ?
C244 C243 C248 119.5(4) . . ?
C248 C243 C240 107.2(4) . . ?
C243 C244 H244 120.5 . . ?
C245 C244 C243 119.1(5) . . ?
C245 C244 H244 120.5 . . ?
C244 C245 H245 119.4 . . ?
C244 C245 C246 121.3(5) . . ?
C246 C245 H245 119.4 . . ?
C245 C246 H246 119.1 . . ?
C245 C246 C247 121.8(5) . . ?
C247 C246 H246 119.1 . . ?
C246 C247 H247 121.8 . . ?
C248 C247 C246 116.4(4) . . ?
C248 C247 H247 121.8 . . ?
C243 C248 N242 108.5(3) . . ?
C247 C248 N242 129.4(3) . . ?
C247 C248 C243 121.9(4) . . ?
O250 C249 N224 112.8(3) . . ?
N226 C249 O250 119.4(3) . . ?
N226 C249 N224 127.9(3) . . ?
C253 C252 N251 131.4(3) . . ?
C253 C252 C257 120.3(3) . . ?
C257 C252 N251 108.3(3) . . ?
C252 C253 H253 121.0 . . ?
C254 C253 C252 118.1(3) . . ?
C254 C253 H253 121.0 . . ?
C253 C254 H254 119.0 . . ?
C253 C254 C255 121.9(4) . . ?
C255 C254 H254 119.0 . . ?
C254 C255 H255 119.8 . . ?
C256 C255 C254 120.3(4) . . ?
C256 C255 H255 119.8 . . ?
C255 C256 H256 120.5 . . ?
C255 C256 C257 119.0(3) . . ?
C257 C256 H256 120.5 . . ?
C252 C257 C258 107.8(3) . . ?
C256 C257 C252 120.4(4) . . ?
C256 C257 C258 131.8(3) . . ?
C259 C258 C257 107.8(3) . . ?
C263 C258 C257 132.7(4) . . ?
C263 C258 C259 119.6(4) . . ?
C258 C259 N251 108.0(3) . . ?
C260 C259 N251 131.1(3) . . ?
C260 C259 C258 120.8(3) . . ?
C259 C260 H260 120.9 . . ?
C261 C260 C259 118.1(4) . . ?
C261 C260 H260 120.9 . . ?
C260 C261 H261 119.3 . . ?
C260 C261 C262 121.4(5) . . ?
C262 C261 H261 119.3 . . ?
C261 C262 H262 119.8 . . ?
C263 C262 C261 120.3(4) . . ?
C263 C262 H262 119.8 . . ?
C258 C263 H263 120.1 . . ?
C262 C263 C258 119.8(4) . . ?
C262 C263 H263 120.1 . . ?
C98 O97 C96 118.3(3) . . ?
C98 N99 C103 113.0(3) . . ?
C101 N100 C98 112.5(3) . . ?
C103 N102 C101 114.0(3) . . ?
C103 N104 C105 126.2(3) . . ?
C103 N104 C111 125.8(3) . . ?
C105 N104 C111 108.0(3) . . ?
C101 N117 C118 126.1(3) . . ?
C101 N117 C125 125.7(3) . . ?
C125 N117 C118 107.9(3) . . ?
C90 C89 H89 119.8 . . ?
C90 C89 C94 120.3(4) . . ?
C94 C89 H89 119.8 . . ?
C89 C90 H90 120.1 . . ?
C91 C90 C89 119.8(4) . . ?
C91 C90 H90 120.1 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(4) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 119.8 . . ?
C91 C92 C93 120.4(4) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 C96 119.5(3) . . ?
C94 C93 C92 118.5(3) . . ?
C94 C93 C96 121.8(3) . . ?
C89 C94 H94 119.8 . . ?
C93 C94 C89 120.3(4) . . ?
C93 C94 H94 119.8 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
O97 C96 C93 111.4(3) . . ?
O97 C96 C95 104.8(3) . . ?
O97 C96 H96 109.5 . . ?
C93 C96 C95 112.1(3) . . ?
C93 C96 H96 109.5 . . ?
C95 C96 H96 109.5 . . ?
N99 C98 O97 119.0(3) . . ?
N99 C98 N100 128.1(3) . . ?
N100 C98 O97 112.9(3) . . ?
N100 C101 N102 126.3(3) . . ?
N100 C101 N117 116.6(3) . . ?
N102 C101 N117 117.1(3) . . ?
N99 C103 N104 116.5(3) . . ?
N102 C103 N99 126.0(3) . . ?
N102 C103 N104 117.5(3) . . ?
C106 C105 N104 130.4(3) . . ?
C106 C105 C110 121.5(3) . . ?
C110 C105 N104 107.9(3) . . ?
C105 C106 H106 121.6 . . ?
C107 C106 C105 116.8(4) . . ?
C107 C106 H106 121.6 . . ?
C106 C107 H107 118.6 . . ?
C108 C107 C106 122.8(5) . . ?
C108 C107 H107 118.6 . . ?
C107 C108 H108 119.8 . . ?
C107 C108 C109 120.3(4) . . ?
C109 C108 H108 119.8 . . ?
C108 C109 H109 120.4 . . ?
C108 C109 C110 119.3(4) . . ?
C110 C109 H109 120.4 . . ?
C105 C110 C115 107.9(3) . . ?
C109 C110 C105 119.2(4) . . ?
C109 C110 C115 132.9(4) . . ?
C112 C111 N104 129.3(3) . . ?
C115 C111 N104 108.4(3) . . ?
C115 C111 C112 122.0(3) . . ?
C111 C112 H112 121.9 . . ?
C111 C112 C113 116.3(4) . . ?
C113 C112 H112 121.9 . . ?
C112 C113 H113 118.9 . . ?
C114 C113 C112 122.1(5) . . ?
C114 C113 H113 118.9 . . ?
C113 C114 H114 119.4 . . ?
C116 C114 C113 121.2(4) . . ?
C116 C114 H114 119.4 . . ?
C111 C115 C110 107.7(3) . . ?
C111 C115 C116 119.1(4) . . ?
C116 C115 C110 133.2(4) . . ?
C114 C116 C115 119.2(4) . . ?
C114 C116 H116 120.4 . . ?
C115 C116 H116 120.4 . . ?
C119 C118 N117 131.1(3) . . ?
C119 C118 C123 120.8(3) . . ?
C123 C118 N117 108.1(3) . . ?
C118 C119 H119 121.0 . . ?
C118 C119 C120 117.9(3) . . ?
C120 C119 H119 121.0 . . ?
C119 C120 H120 119.1 . . ?
C119 C120 C121 121.7(4) . . ?
C121 C120 H120 119.1 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.4(4) . . ?
C122 C121 H121 119.8 . . ?
C121 C122 H122 120.5 . . ?
C121 C122 C123 118.9(3) . . ?
C123 C122 H122 120.5 . . ?
C118 C123 C124 108.0(3) . . ?
C122 C123 C118 120.3(3) . . ?
C122 C123 C124 131.7(3) . . ?
C125 C124 C123 107.7(3) . . ?
C126 C124 C123 132.8(4) . . ?
C126 C124 C125 119.5(4) . . ?
C124 C125 N117 108.3(3) . . ?
C129 C125 N117 130.9(3) . . ?
C129 C125 C124 120.8(3) . . ?
C124 C126 H126 120.1 . . ?
C127 C126 C124 119.9(4) . . ?
C127 C126 H126 120.1 . . ?
C126 C127 H127 119.8 . . ?
C126 C127 C128 120.4(4) . . ?
C128 C127 H127 119.8 . . ?
C127 C128 H128 119.4 . . ?
C129 C128 C127 121.2(4) . . ?
C129 C128 H128 119.4 . . ?
C125 C129 H129 120.9 . . ?
C128 C129 C125 118.2(4) . . ?
C128 C129 H129 120.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
