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

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2059574'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 N4'
_chemical_formula_sum            'C34 H32 N4'
_chemical_formula_weight         496.63

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3250(10)
_cell_length_b                   10.1376(7)
_cell_length_c                   17.7593(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.791(3)
_cell_angle_gamma                90
_cell_volume                     2679.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5566
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      23.33

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      1.230
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            39985
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.330
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5271
_reflns_number_gt                3054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+0.7720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5271
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.32099(17) 0.2641(2) 0.76340(14) 0.0687(7) Uani 1 1 d . . . . .
C2 C 0.35144(15) 0.3503(2) 0.70358(12) 0.0566(6) Uani 1 1 d . . . . .
C3 C 0.44277(16) 0.3719(2) 0.70950(13) 0.0612(6) Uani 1 1 d . . . . .
H3 H 0.483552 0.326824 0.748072 0.073 Uiso 1 1 calc R U . . .
C4 C 0.47729(14) 0.4564(2) 0.66165(12) 0.0530(6) Uani 1 1 d . . . . .
C5 C 0.41327(14) 0.5240(2) 0.60580(11) 0.0483(5) Uani 1 1 d . . . . .
C6 C 0.34351(14) 0.6599(2) 0.51097(11) 0.0475(5) Uani 1 1 d . . . . .
C7 C 0.32367(14) 0.7577(2) 0.45351(12) 0.0515(5) Uani 1 1 d . . . . .
C8 C 0.23212(15) 0.7784(2) 0.42081(12) 0.0562(6) Uani 1 1 d . . . . .
H8 H 0.216535 0.842965 0.382739 0.067 Uiso 1 1 calc R U . . .
C9 C 0.16296(14) 0.7093(2) 0.44131(12) 0.0521(6) Uani 1 1 d . . . . .
C10 C 0.18595(14) 0.6140(2) 0.49914(11) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.141022 0.566588 0.514246 0.061 Uiso 1 1 calc R U . . .
C11 C 0.27552(14) 0.5892(2) 0.53441(11) 0.0466(5) Uani 1 1 d . . . . .
C12 C 0.32056(14) 0.5025(2) 0.59632(11) 0.0474(5) Uani 1 1 d . . . . .
C13 C 0.29068(15) 0.4151(2) 0.64453(12) 0.0528(6) Uani 1 1 d . . . . .
H13 H 0.229435 0.399568 0.637371 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3349(3) 0.3449(4) 0.83848(19) 0.1535(19) Uani 1 1 d . . . . .
H14A H 0.396963 0.369557 0.855464 0.230 Uiso 1 1 calc R U . . .
H14B H 0.298378 0.422940 0.829039 0.230 Uiso 1 1 calc R U . . .
H14C H 0.317986 0.292829 0.877859 0.230 Uiso 1 1 calc R U . . .
C15 C 0.3775(2) 0.1413(3) 0.7824(2) 0.1245(14) Uani 1 1 d . . . . .
H15A H 0.439759 0.165486 0.798717 0.187 Uiso 1 1 calc R U . . .
H15B H 0.360195 0.094140 0.823429 0.187 Uiso 1 1 calc R U . . .
H15C H 0.368614 0.086218 0.737286 0.187 Uiso 1 1 calc R U . . .
C16 C 0.2242(2) 0.2270(4) 0.7381(2) 0.1336(16) Uani 1 1 d . . . . .
H16A H 0.188364 0.305266 0.725981 0.200 Uiso 1 1 calc R U . . .
H16B H 0.215202 0.171905 0.692888 0.200 Uiso 1 1 calc R U . . .
H16C H 0.206782 0.179827 0.779031 0.200 Uiso 1 1 calc R U . . .
C17 C 0.06432(15) 0.7391(2) 0.40082(13) 0.0605(6) Uani 1 1 d . . . . .
C21 C 0.57325(15) 0.4716(2) 0.67057(12) 0.0567(6) Uani 1 1 d . . . . .
C22 C 0.64173(17) 0.3928(3) 0.72255(14) 0.0697(7) Uani 1 1 d . . . . .
H22 H 0.632255 0.326455 0.755895 0.084 Uiso 1 1 calc R U . . .
C23 C 0.72050(18) 0.4350(3) 0.71263(14) 0.0746(8) Uani 1 1 d . . . . .
H23 H 0.776836 0.402737 0.737418 0.090 Uiso 1 1 calc R U . . .
C24 C 0.70221(16) 0.5398(3) 0.65640(14) 0.0643(7) Uani 1 1 d . . . . .
C25 C 0.76515(17) 0.6105(3) 0.63116(16) 0.0727(8) Uani 1 1 d . . . . .
H25 H 0.824552 0.588669 0.653820 0.087 Uiso 1 1 calc R U . . .
C26 C 0.75305(17) 0.7116(3) 0.57583(16) 0.0714(7) Uani 1 1 d . . . . .
C27 C 0.81849(19) 0.7860(3) 0.55231(19) 0.0886(9) Uani 1 1 d . . . . .
H27 H 0.880300 0.776664 0.570544 0.106 Uiso 1 1 calc R U . . .
C28 C 0.7760(2) 0.8755(3) 0.49766(19) 0.0890(9) Uani 1 1 d . . . . .
H28 H 0.804123 0.937463 0.472845 0.107 Uiso 1 1 calc R U . . .
C29 C 0.68327(18) 0.8572(3) 0.48575(16) 0.0730(7) Uani 1 1 d . . . . .
C30 C 0.6134(2) 0.9270(3) 0.43571(15) 0.0770(8) Uani 1 1 d . . . . .
H30 H 0.631516 0.994772 0.407600 0.092 Uiso 1 1 calc R U . . .
C31 C 0.52267(18) 0.9091(3) 0.42269(14) 0.0690(7) Uani 1 1 d . . . . .
C32 C 0.4562(2) 0.9884(3) 0.37174(16) 0.0855(9) Uani 1 1 d . . . . .
H32 H 0.467013 1.058763 0.341649 0.103 Uiso 1 1 calc R U . . .
C33 C 0.3760(2) 0.9421(3) 0.37571(14) 0.0800(8) Uani 1 1 d . . . . .
H33 H 0.320197 0.973297 0.348840 0.096 Uiso 1 1 calc R U . . .
C34 C 0.39312(16) 0.8333(2) 0.43027(12) 0.0578(6) Uani 1 1 d . . . . .
N1 N 0.42575(11) 0.61815(18) 0.55371(9) 0.0521(5) Uani 1 1 d . . . . .
H1 H 0.476949 0.646477 0.548656 0.063 Uiso 1 1 calc R U . . .
N2 N 0.60908(12) 0.5585(2) 0.63120(11) 0.0595(5) Uani 1 1 d . . . . .
N3 N 0.67195(13) 0.7570(2) 0.53406(13) 0.0696(6) Uani 1 1 d . . . . .
H3A H 0.620703 0.726715 0.537695 0.083 Uiso 1 1 calc R U . . .
N4 N 0.48054(13) 0.81392(19) 0.45833(10) 0.0593(5) Uani 1 1 d . . . . .
C18 C -0.0022(3) 0.6508(5) 0.4304(3) 0.088(2) Uani 0.708(8) 1 d . . P A 1
H18A H 0.010474 0.559888 0.422303 0.133 Uiso 0.708(8) 1 calc R U P A 1
H18B H 0.003865 0.666436 0.484680 0.133 Uiso 0.708(8) 1 calc R U P A 1
H18C H -0.062447 0.671162 0.402508 0.133 Uiso 0.708(8) 1 calc R U P A 1
C19 C 0.0412(3) 0.8821(5) 0.4150(4) 0.108(3) Uani 0.708(8) 1 d . . P A 1
H19A H 0.051201 0.897451 0.469715 0.162 Uiso 0.708(8) 1 calc R U P A 1
H19B H 0.078633 0.940154 0.393691 0.162 Uiso 0.708(8) 1 calc R U P A 1
H19C H -0.020727 0.898578 0.390434 0.162 Uiso 0.708(8) 1 calc R U P A 1
C20 C 0.0484(3) 0.7145(7) 0.3134(2) 0.095(2) Uani 0.708(8) 1 d . . P A 1
H20A H 0.062912 0.624583 0.304546 0.143 Uiso 0.708(8) 1 calc R U P A 1
H20B H -0.013556 0.730932 0.288854 0.143 Uiso 0.708(8) 1 calc R U P A 1
H20C H 0.085804 0.772508 0.292110 0.143 Uiso 0.708(8) 1 calc R U P A 1
C19' C 0.0572(7) 0.8425(15) 0.3364(8) 0.106(6) Uani 0.292(8) 1 d . . P A 2
H19D H 0.083905 0.923684 0.358407 0.159 Uiso 0.292(8) 1 calc R U P A 2
H19E H 0.088219 0.811230 0.298809 0.159 Uiso 0.292(8) 1 calc R U P A 2
H19F H -0.004866 0.857166 0.311584 0.159 Uiso 0.292(8) 1 calc R U P A 2
C18' C 0.0225(7) 0.6128(11) 0.3657(9) 0.104(6) Uani 0.292(8) 1 d . . P A 2
H18D H 0.053349 0.582170 0.327956 0.157 Uiso 0.292(8) 1 calc R U P A 2
H18E H 0.026901 0.547562 0.405646 0.157 Uiso 0.292(8) 1 calc R U P A 2
H18F H -0.039630 0.627799 0.341111 0.157 Uiso 0.292(8) 1 calc R U P A 2
C20' C 0.0179(8) 0.791(2) 0.4605(8) 0.123(8) Uani 0.292(8) 1 d . . P A 2
H20D H 0.046020 0.871482 0.481940 0.184 Uiso 0.292(8) 1 calc R U P A 2
H20E H -0.044230 0.807053 0.436560 0.184 Uiso 0.292(8) 1 calc R U P A 2
H20F H 0.022300 0.726816 0.501095 0.184 Uiso 0.292(8) 1 calc R 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
C1 C16 1.492(4) . ?
C1 C15 1.508(4) . ?
C1 C2 1.532(3) . ?
C1 C14 1.536(4) . ?
C2 C13 1.390(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 C21 1.449(3) . ?
C5 N1 1.374(3) . ?
C5 C12 1.407(3) . ?
C6 N1 1.374(2) . ?
C6 C7 1.403(3) . ?
C6 C11 1.407(3) . ?
C7 C8 1.401(3) . ?
C7 C34 1.449(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.393(3) . ?
C9 C17 1.541(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.448(3) . ?
C12 C13 1.384(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18' 1.499(11) . ?
C17 C20' 1.505(12) . ?
C17 C19 1.527(5) . ?
C17 C20 1.533(5) . ?
C17 C19' 1.537(11) . ?
C17 C18 1.539(5) . ?
C21 N2 1.322(3) . ?
C21 C22 1.460(3) . ?
C22 C23 1.331(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.439(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(4) . ?
C24 N2 1.403(3) . ?
C25 C26 1.401(4) . ?
C25 H25 0.9300 . ?
C26 N3 1.367(3) . ?
C26 C27 1.396(4) . ?
C27 C28 1.373(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.367(3) . ?
C29 C30 1.409(4) . ?
C30 C31 1.365(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.394(3) . ?
C31 C32 1.436(4) . ?
C32 C33 1.333(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.450(3) . ?
C33 H33 0.9300 . ?
C34 N4 1.328(3) . ?
N1 H1 0.8600 . ?
N3 H3A 0.8600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?

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 C1 C15 109.6(3) . . ?
C16 C1 C2 112.3(2) . . ?
C15 C1 C2 111.9(2) . . ?
C16 C1 C14 108.6(3) . . ?
C15 C1 C14 107.0(3) . . ?
C2 C1 C14 107.2(2) . . ?
C13 C2 C3 117.5(2) . . ?
C13 C2 C1 122.2(2) . . ?
C3 C2 C1 120.2(2) . . ?
C2 C3 C4 124.7(2) . . ?
C2 C3 H3 117.7 . . ?
C4 C3 H3 117.7 . . ?
C3 C4 C5 115.4(2) . . ?
C3 C4 C21 121.4(2) . . ?
C5 C4 C21 123.2(2) . . ?
N1 C5 C4 129.2(2) . . ?
N1 C5 C12 109.01(18) . . ?
C4 C5 C12 121.8(2) . . ?
N1 C6 C7 129.1(2) . . ?
N1 C6 C11 109.05(18) . . ?
C7 C6 C11 121.85(19) . . ?
C8 C7 C6 115.4(2) . . ?
C8 C7 C34 122.2(2) . . ?
C6 C7 C34 122.3(2) . . ?
C9 C8 C7 124.5(2) . . ?
C9 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C8 C9 C10 117.9(2) . . ?
C8 C9 C17 120.2(2) . . ?
C10 C9 C17 121.8(2) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 119.78(19) . . ?
C10 C11 C12 133.9(2) . . ?
C6 C11 C12 106.34(18) . . ?
C13 C12 C5 119.92(19) . . ?
C13 C12 C11 133.7(2) . . ?
C5 C12 C11 106.36(18) . . ?
C12 C13 C2 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C2 C13 H13 119.7 . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18' C17 C20' 111.3(10) . . ?
C19 C17 C20 109.5(4) . . ?
C18' C17 C19' 109.0(8) . . ?
C20' C17 C19' 109.0(9) . . ?
C19 C17 C18 107.3(3) . . ?
C20 C17 C18 107.0(3) . . ?
C18' C17 C9 107.5(4) . . ?
C20' C17 C9 108.4(5) . . ?
C19 C17 C9 110.4(2) . . ?
C20 C17 C9 110.0(2) . . ?
C19' C17 C9 111.6(4) . . ?
C18 C17 C9 112.5(2) . . ?
N2 C21 C4 123.5(2) . . ?
N2 C21 C22 111.9(2) . . ?
C4 C21 C22 124.7(2) . . ?
C23 C22 C21 106.2(2) . . ?
C23 C22 H22 126.9 . . ?
C21 C22 H22 126.9 . . ?
C22 C23 C24 107.2(2) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
C25 C24 N2 124.8(2) . . ?
C25 C24 C23 125.6(2) . . ?
N2 C24 C23 109.6(2) . . ?
C24 C25 C26 129.1(2) . . ?
C24 C25 H25 115.5 . . ?
C26 C25 H25 115.5 . . ?
N3 C26 C27 106.3(3) . . ?
N3 C26 C25 125.3(2) . . ?
C27 C26 C25 128.4(3) . . ?
C28 C27 C26 108.4(3) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
C27 C28 C29 108.2(3) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
N3 C29 C28 106.3(3) . . ?
N3 C29 C30 125.3(2) . . ?
C28 C29 C30 128.4(3) . . ?
C31 C30 C29 129.1(3) . . ?
C31 C30 H30 115.5 . . ?
C29 C30 H30 115.5 . . ?
C30 C31 N4 125.3(3) . . ?
C30 C31 C32 125.0(3) . . ?
N4 C31 C32 109.7(2) . . ?
C33 C32 C31 107.1(2) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
C32 C33 C34 106.3(2) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 H33 126.8 . . ?
N4 C34 C7 124.0(2) . . ?
N4 C34 C33 111.6(2) . . ?
C7 C34 C33 124.4(2) . . ?
C6 N1 C5 109.22(17) . . ?
C6 N1 H1 125.4 . . ?
C5 N1 H1 125.4 . . ?
C21 N2 C24 105.1(2) . . ?
C26 N3 C29 110.9(2) . . ?
C26 N3 H3A 124.6 . . ?
C29 N3 H3A 124.6 . . ?
C34 N4 C31 105.2(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 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
C16 C1 C2 C13 16.7(4) . . . . ?
C15 C1 C2 C13 140.5(3) . . . . ?
C14 C1 C2 C13 -102.5(3) . . . . ?
C16 C1 C2 C3 -166.7(3) . . . . ?
C15 C1 C2 C3 -42.9(3) . . . . ?
C14 C1 C2 C3 74.1(3) . . . . ?
C13 C2 C3 C4 1.7(3) . . . . ?
C1 C2 C3 C4 -175.0(2) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C2 C3 C4 C21 -178.8(2) . . . . ?
C3 C4 C5 N1 176.1(2) . . . . ?
C21 C4 C5 N1 -3.8(4) . . . . ?
C3 C4 C5 C12 -3.1(3) . . . . ?
C21 C4 C5 C12 177.0(2) . . . . ?
N1 C6 C7 C8 -179.4(2) . . . . ?
C11 C6 C7 C8 -0.8(3) . . . . ?
N1 C6 C7 C34 -0.1(3) . . . . ?
C11 C6 C7 C34 178.45(19) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C34 C7 C8 C9 -179.6(2) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C17 -179.3(2) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C17 C9 C10 C11 179.9(2) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C9 C10 C11 C12 177.6(2) . . . . ?
N1 C6 C11 C10 -179.82(18) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
N1 C6 C11 C12 1.5(2) . . . . ?
C7 C6 C11 C12 -177.40(18) . . . . ?
N1 C5 C12 C13 -177.50(18) . . . . ?
C4 C5 C12 C13 1.8(3) . . . . ?
N1 C5 C12 C11 0.2(2) . . . . ?
C4 C5 C12 C11 179.57(19) . . . . ?
C10 C11 C12 C13 -2.2(4) . . . . ?
C6 C11 C12 C13 176.3(2) . . . . ?
C10 C11 C12 C5 -179.5(2) . . . . ?
C6 C11 C12 C5 -1.0(2) . . . . ?
C5 C12 C13 C2 1.5(3) . . . . ?
C11 C12 C13 C2 -175.5(2) . . . . ?
C3 C2 C13 C12 -3.1(3) . . . . ?
C1 C2 C13 C12 173.5(2) . . . . ?
C8 C9 C17 C18' 122.9(8) . . . . ?
C10 C9 C17 C18' -57.4(8) . . . . ?
C8 C9 C17 C20' -116.7(9) . . . . ?
C10 C9 C17 C20' 63.1(9) . . . . ?
C8 C9 C17 C19 -61.2(4) . . . . ?
C10 C9 C17 C19 118.6(4) . . . . ?
C8 C9 C17 C20 59.8(4) . . . . ?
C10 C9 C17 C20 -120.4(3) . . . . ?
C8 C9 C17 C19' 3.4(8) . . . . ?
C10 C9 C17 C19' -176.9(7) . . . . ?
C8 C9 C17 C18 179.0(3) . . . . ?
C10 C9 C17 C18 -1.3(4) . . . . ?
C3 C4 C21 N2 -174.0(2) . . . . ?
C5 C4 C21 N2 5.8(3) . . . . ?
C3 C4 C21 C22 6.9(3) . . . . ?
C5 C4 C21 C22 -173.3(2) . . . . ?
N2 C21 C22 C23 -0.4(3) . . . . ?
C4 C21 C22 C23 178.7(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 178.9(2) . . . . ?
C22 C23 C24 N2 -1.1(3) . . . . ?
N2 C24 C25 C26 -1.4(4) . . . . ?
C23 C24 C25 C26 178.6(2) . . . . ?
C24 C25 C26 N3 -1.8(4) . . . . ?
C24 C25 C26 C27 177.8(3) . . . . ?
N3 C26 C27 C28 0.6(3) . . . . ?
C25 C26 C27 C28 -179.1(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 N3 0.3(3) . . . . ?
C27 C28 C29 C30 179.3(3) . . . . ?
N3 C29 C30 C31 -2.2(5) . . . . ?
C28 C29 C30 C31 179.0(3) . . . . ?
C29 C30 C31 N4 0.1(5) . . . . ?
C29 C30 C31 C32 178.1(3) . . . . ?
C30 C31 C32 C33 -178.9(3) . . . . ?
N4 C31 C32 C33 -0.5(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C8 C7 C34 N4 -178.0(2) . . . . ?
C6 C7 C34 N4 2.8(3) . . . . ?
C8 C7 C34 C33 4.2(4) . . . . ?
C6 C7 C34 C33 -175.0(2) . . . . ?
C32 C33 C34 N4 -0.1(3) . . . . ?
C32 C33 C34 C7 177.9(2) . . . . ?
C7 C6 N1 C5 177.4(2) . . . . ?
C11 C6 N1 C5 -1.3(2) . . . . ?
C4 C5 N1 C6 -178.6(2) . . . . ?
C12 C5 N1 C6 0.7(2) . . . . ?
C4 C21 N2 C24 -179.4(2) . . . . ?
C22 C21 N2 C24 -0.3(2) . . . . ?
C25 C24 N2 C21 -179.2(2) . . . . ?
C23 C24 N2 C21 0.8(2) . . . . ?
C27 C26 N3 C29 -0.4(3) . . . . ?
C25 C26 N3 C29 179.2(2) . . . . ?
C28 C29 N3 C26 0.1(3) . . . . ?
C30 C29 N3 C26 -179.0(2) . . . . ?
C7 C34 N4 C31 -178.2(2) . . . . ?
C33 C34 N4 C31 -0.2(3) . . . . ?
C30 C31 N4 C34 178.8(2) . . . . ?
C32 C31 N4 C34 0.4(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.86 2.37 2.883(2) 118.4 . yes
N1 H1 N4 0.86 2.35 2.862(3) 118.9 . yes
N3 H3A N2 0.86 2.42 2.958(3) 121.5 . yes
N3 H3A N4 0.86 2.44 2.977(3) 121.5 . yes

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2059575'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H30 F10 N4'
_chemical_formula_sum            'C46 H30 F10 N4'
_chemical_formula_weight         828.74

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1534(15)
_cell_length_b                   11.5996(11)
_cell_length_c                   22.244(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.375(3)
_cell_angle_gamma                90
_cell_volume                     3857.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4510
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      19.66

_exptl_crystal_description       plate
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      1.427
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.118
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            45894
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.321
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7580
_reflns_number_gt                3783
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+1.7867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7580
_refine_ls_number_parameters     547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1284
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1453
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14783(19) 0.2570(3) 0.48587(13) 0.0527(8) Uani 1 1 d . . . . .
C2 C 0.23122(19) 0.2291(2) 0.47061(13) 0.0512(7) Uani 1 1 d . . . . .
H2 H 0.234660 0.176736 0.439430 0.061 Uiso 1 1 calc R U . . .
C3 C 0.30822(18) 0.2784(2) 0.50125(12) 0.0442(7) Uani 1 1 d . . . . .
C4 C 0.40150(18) 0.2719(2) 0.49470(12) 0.0437(7) Uani 1 1 d . . . . .
C5 C 0.44828(19) 0.2085(2) 0.45766(12) 0.0485(7) Uani 1 1 d . . . . .
H5 H 0.417874 0.156604 0.429820 0.058 Uiso 1 1 calc R U . . .
C6 C 0.54061(19) 0.2214(2) 0.46160(12) 0.0467(7) Uani 1 1 d . . . . .
C7 C 0.58297(19) 0.3021(2) 0.50270(13) 0.0483(7) Uani 1 1 d . . . . .
H7 H 0.644179 0.312687 0.504464 0.058 Uiso 1 1 calc R U . . .
C8 C 0.53939(17) 0.3687(2) 0.54173(12) 0.0421(7) Uani 1 1 d . . . . .
C9 C 0.44752(18) 0.3494(2) 0.53714(12) 0.0423(7) Uani 1 1 d . . . . .
C10 C 0.30328(18) 0.3583(2) 0.54836(12) 0.0440(7) Uani 1 1 d . . . . .
C11 C 0.22169(18) 0.3871(2) 0.56628(13) 0.0462(7) Uani 1 1 d . . . . .
C12 C 0.14555(19) 0.3346(3) 0.53318(14) 0.0540(8) Uani 1 1 d . . . . .
H12 H 0.090177 0.352846 0.543530 0.065 Uiso 1 1 calc R U . . .
C13 C 0.0626(2) 0.2072(3) 0.44836(15) 0.0671(9) Uani 1 1 d . . . . .
C14 C 0.0727(3) 0.0768(3) 0.4421(2) 0.1091(15) Uani 1 1 d . . . . .
H14A H 0.121780 0.060766 0.421025 0.164 Uiso 1 1 calc R U . . .
H14B H 0.018665 0.045400 0.419542 0.164 Uiso 1 1 calc R U . . .
H14C H 0.084024 0.042386 0.481880 0.164 Uiso 1 1 calc R U . . .
C15 C 0.0506(2) 0.2630(4) 0.38492(16) 0.0975(13) Uani 1 1 d . . . . .
H15A H 0.043361 0.344720 0.388708 0.146 Uiso 1 1 calc R U . . .
H15B H -0.001436 0.231345 0.359968 0.146 Uiso 1 1 calc R U . . .
H15C H 0.102378 0.247659 0.366421 0.146 Uiso 1 1 calc R U . . .
C16 C -0.0210(2) 0.2311(4) 0.47658(18) 0.1054(15) Uani 1 1 d . . . . .
H16A H -0.014105 0.197493 0.516498 0.158 Uiso 1 1 calc R U . . .
H16B H -0.072231 0.198102 0.451394 0.158 Uiso 1 1 calc R U . . .
H16C H -0.029205 0.312888 0.479570 0.158 Uiso 1 1 calc R U . . .
C17 C 0.5935(2) 0.1443(2) 0.42409(13) 0.0530(8) Uani 1 1 d . . . . .
C18 C 0.6783(2) 0.2036(3) 0.41134(17) 0.0875(12) Uani 1 1 d . . . . .
H18A H 0.717696 0.216901 0.449068 0.131 Uiso 1 1 calc R U . . .
H18B H 0.662956 0.275961 0.391374 0.131 Uiso 1 1 calc R U . . .
H18C H 0.707541 0.155392 0.385560 0.131 Uiso 1 1 calc R U . . .
C19 C 0.6194(3) 0.0347(3) 0.45972(18) 0.0977(14) Uani 1 1 d . . . . .
H19A H 0.654131 0.053806 0.498479 0.147 Uiso 1 1 calc R U . . .
H19B H 0.654164 -0.013395 0.437337 0.147 Uiso 1 1 calc R U . . .
H19C H 0.566366 -0.005804 0.465919 0.147 Uiso 1 1 calc R U . . .
C20 C 0.5379(3) 0.1143(4) 0.36278(17) 0.0970(13) Uani 1 1 d . . . . .
H20A H 0.575917 0.081910 0.336614 0.146 Uiso 1 1 calc R U . . .
H20B H 0.509925 0.182838 0.344437 0.146 Uiso 1 1 calc R U . . .
H20C H 0.492720 0.059265 0.368617 0.146 Uiso 1 1 calc R U . . .
C21 C 0.58701(17) 0.4489(2) 0.58453(13) 0.0433(7) Uani 1 1 d . . . . .
C22 C 0.68039(18) 0.4804(2) 0.58699(13) 0.0484(7) Uani 1 1 d . . . . .
H22 H 0.717951 0.456813 0.560174 0.058 Uiso 1 1 calc R U . . .
C23 C 0.70180(18) 0.5492(2) 0.63492(13) 0.0479(7) Uani 1 1 d . . . . .
H23 H 0.757467 0.582171 0.648367 0.058 Uiso 1 1 calc R U . . .
C24 C 0.62191(17) 0.5632(2) 0.66223(13) 0.0439(7) Uani 1 1 d . . . . .
C25 C 0.61622(17) 0.6253(2) 0.71435(13) 0.0450(7) Uani 1 1 d . . . . .
C26 C 0.53908(19) 0.6462(2) 0.74143(13) 0.0490(7) Uani 1 1 d . . . . .
C27 C 0.5321(2) 0.7185(3) 0.79048(14) 0.0643(9) Uani 1 1 d . . . . .
H27 H 0.579014 0.757537 0.814086 0.077 Uiso 1 1 calc R U . . .
C28 C 0.4445(2) 0.7222(3) 0.79786(15) 0.0661(9) Uani 1 1 d . . . . .
H28 H 0.421751 0.764299 0.827463 0.079 Uiso 1 1 calc R U . . .
C29 C 0.39457(19) 0.6523(3) 0.75365(13) 0.0523(8) Uani 1 1 d . . . . .
C30 C 0.30042(19) 0.6372(2) 0.74145(13) 0.0513(8) Uani 1 1 d . . . . .
C31 C 0.25131(18) 0.5746(2) 0.69540(13) 0.0501(7) Uani 1 1 d . . . . .
C32 C 0.15431(19) 0.5684(3) 0.68328(15) 0.0587(8) Uani 1 1 d . . . . .
H32 H 0.115005 0.604604 0.705263 0.070 Uiso 1 1 calc R U . . .
C33 C 0.13247(19) 0.5012(3) 0.63476(15) 0.0587(8) Uani 1 1 d . . . . .
H33 H 0.074971 0.481592 0.616146 0.070 Uiso 1 1 calc R U . . .
C34 C 0.21563(19) 0.4643(2) 0.61643(13) 0.0479(7) Uani 1 1 d . . . . .
C35 C 0.70218(18) 0.6760(3) 0.74594(13) 0.0497(7) Uani 1 1 d . . . . .
C36 C 0.7430(2) 0.7687(3) 0.72262(16) 0.0653(9) Uani 1 1 d . . . . .
C37 C 0.8267(3) 0.8042(4) 0.7469(2) 0.0865(13) Uani 1 1 d . . . . .
C38 C 0.8721(2) 0.7490(5) 0.7957(3) 0.0963(15) Uani 1 1 d . . . . .
C39 C 0.8329(3) 0.6601(4) 0.82250(19) 0.0879(13) Uani 1 1 d . . . . .
C40 C 0.7486(2) 0.6254(3) 0.79736(16) 0.0637(9) Uani 1 1 d . . . . .
C41 C 0.24843(19) 0.7020(3) 0.78276(14) 0.0533(8) Uani 1 1 d . . . . .
C42 C 0.2449(2) 0.6669(3) 0.84131(15) 0.0616(9) Uani 1 1 d . . . . .
C43 C 0.1949(2) 0.7245(4) 0.87834(16) 0.0701(10) Uani 1 1 d . . . . .
C44 C 0.1477(2) 0.8191(3) 0.85708(19) 0.0695(10) Uani 1 1 d . . . . .
C45 C 0.1488(2) 0.8566(3) 0.79904(19) 0.0700(10) Uani 1 1 d . . . . .
C46 C 0.1987(2) 0.7978(3) 0.76323(16) 0.0623(9) Uani 1 1 d . . . . .
N1 N 0.38744(14) 0.39983(19) 0.56931(10) 0.0457(6) Uani 1 1 d . . . . .
H1 H 0.400611 0.449560 0.598047 0.055 Uiso 1 1 calc R U . . .
N2 N 0.55158(14) 0.50026(18) 0.62872(10) 0.0443(6) Uani 1 1 d . . . . .
N3 N 0.45474(14) 0.60585(19) 0.72038(10) 0.0490(6) Uani 1 1 d . . . . .
H3 H 0.441356 0.558304 0.690631 0.059 Uiso 1 1 calc R U . . .
N4 N 0.28655(15) 0.50868(19) 0.65256(11) 0.0481(6) Uani 1 1 d . . . . .
F1 F 0.70103(16) 0.82317(18) 0.67336(10) 0.0991(7) Uani 1 1 d . . . . .
F2 F 0.86524(18) 0.8920(2) 0.72130(12) 0.1380(11) Uani 1 1 d . . . . .
F3 F 0.95568(15) 0.7791(3) 0.81935(15) 0.1669(14) Uani 1 1 d . . . . .
F4 F 0.87587(17) 0.6050(3) 0.87136(13) 0.1477(12) Uani 1 1 d . . . . .
F5 F 0.71147(15) 0.53671(18) 0.82248(10) 0.0953(7) Uani 1 1 d . . . . .
F6 F 0.29087(14) 0.57318(19) 0.86376(9) 0.0904(6) Uani 1 1 d . . . . .
F7 F 0.19391(14) 0.6877(2) 0.93521(10) 0.1080(8) Uani 1 1 d . . . . .
F8 F 0.10180(13) 0.8787(2) 0.89360(10) 0.1062(8) Uani 1 1 d . . . . .
F9 F 0.10282(14) 0.95159(19) 0.77839(11) 0.1036(8) Uani 1 1 d . . . . .
F10 F 0.19745(14) 0.83678(17) 0.70627(10) 0.0922(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C12 1.390(4) . ?
C1 C2 1.399(4) . ?
C1 C13 1.532(4) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C10 1.410(4) . ?
C3 C4 1.446(4) . ?
C4 C5 1.383(4) . ?
C4 C9 1.404(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(4) . ?
C6 C17 1.535(4) . ?
C7 C8 1.405(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 C21 1.439(4) . ?
C9 N1 1.377(3) . ?
C10 N1 1.372(3) . ?
C10 C11 1.400(4) . ?
C11 C12 1.402(4) . ?
C11 C34 1.445(4) . ?
C12 H12 0.9300 . ?
C13 C16 1.528(4) . ?
C13 C14 1.529(5) . ?
C13 C15 1.536(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.516(4) . ?
C17 C20 1.522(4) . ?
C17 C18 1.525(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.334(3) . ?
C21 C22 1.454(4) . ?
C22 C23 1.329(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.449(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.379(4) . ?
C24 N2 1.402(3) . ?
C25 C26 1.420(4) . ?
C25 C35 1.496(4) . ?
C26 N3 1.370(3) . ?
C26 C27 1.394(4) . ?
C27 C28 1.364(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9300 . ?
C29 N3 1.374(3) . ?
C29 C30 1.419(4) . ?
C30 C31 1.372(4) . ?
C30 C41 1.505(4) . ?
C31 N4 1.394(3) . ?
C31 C32 1.452(4) . ?
C32 C33 1.329(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.451(4) . ?
C33 H33 0.9300 . ?
C34 N4 1.336(3) . ?
C35 C40 1.374(4) . ?
C35 C36 1.383(4) . ?
C36 F1 1.333(4) . ?
C36 C37 1.358(5) . ?
C37 F2 1.345(4) . ?
C37 C38 1.349(6) . ?
C38 F3 1.336(4) . ?
C38 C39 1.374(6) . ?
C39 F4 1.336(4) . ?
C39 C40 1.369(5) . ?
C40 F5 1.338(4) . ?
C41 C46 1.373(4) . ?
C41 C42 1.374(4) . ?
C42 F6 1.343(4) . ?
C42 C43 1.379(4) . ?
C43 F7 1.338(4) . ?
C43 C44 1.352(5) . ?
C44 F8 1.344(3) . ?
C44 C45 1.365(5) . ?
C45 F9 1.344(4) . ?
C45 C46 1.367(4) . ?
C46 F10 1.342(4) . ?
N1 H1 0.8600 . ?
N3 H3 0.8600 . ?

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
C12 C1 C2 117.9(3) . . ?
C12 C1 C13 122.3(3) . . ?
C2 C1 C13 119.7(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C10 119.8(3) . . ?
C2 C3 C4 133.8(3) . . ?
C10 C3 C4 106.3(2) . . ?
C5 C4 C9 119.6(3) . . ?
C5 C4 C3 133.8(3) . . ?
C9 C4 C3 106.6(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 117.7(2) . . ?
C7 C6 C17 121.6(3) . . ?
C5 C6 C17 120.6(3) . . ?
C6 C7 C8 124.3(3) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 115.5(2) . . ?
C9 C8 C21 122.6(2) . . ?
C7 C8 C21 121.9(2) . . ?
N1 C9 C8 129.0(2) . . ?
N1 C9 C4 108.9(2) . . ?
C8 C9 C4 122.1(2) . . ?
N1 C10 C11 129.4(3) . . ?
N1 C10 C3 108.9(2) . . ?
C11 C10 C3 121.6(3) . . ?
C10 C11 C12 115.9(3) . . ?
C10 C11 C34 122.5(3) . . ?
C12 C11 C34 121.6(3) . . ?
C1 C12 C11 124.0(3) . . ?
C1 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
C16 C13 C14 108.6(3) . . ?
C16 C13 C1 112.9(3) . . ?
C14 C13 C1 109.5(3) . . ?
C16 C13 C15 108.6(3) . . ?
C14 C13 C15 109.4(3) . . ?
C1 C13 C15 107.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 109.6(3) . . ?
C19 C17 C18 108.7(3) . . ?
C20 C17 C18 107.3(3) . . ?
C19 C17 C6 108.6(2) . . ?
C20 C17 C6 111.0(3) . . ?
C18 C17 C6 111.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C8 123.9(2) . . ?
N2 C21 C22 111.5(2) . . ?
C8 C21 C22 124.6(2) . . ?
C23 C22 C21 106.8(2) . . ?
C23 C22 H22 126.6 . . ?
C21 C22 H22 126.6 . . ?
C22 C23 C24 107.0(2) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
C25 C24 N2 124.9(2) . . ?
C25 C24 C23 125.6(3) . . ?
N2 C24 C23 109.5(2) . . ?
C24 C25 C26 127.9(3) . . ?
C24 C25 C35 115.5(2) . . ?
C26 C25 C35 116.6(2) . . ?
N3 C26 C27 106.7(2) . . ?
N3 C26 C25 125.7(3) . . ?
C27 C26 C25 127.4(3) . . ?
C28 C27 C26 108.2(3) . . ?
C28 C27 H27 125.9 . . ?
C26 C27 H27 125.9 . . ?
C27 C28 C29 108.8(3) . . ?
C27 C28 H28 125.6 . . ?
C29 C28 H28 125.6 . . ?
N3 C29 C28 106.0(2) . . ?
N3 C29 C30 125.7(3) . . ?
C28 C29 C30 128.2(3) . . ?
C31 C30 C29 127.9(3) . . ?
C31 C30 C41 116.5(2) . . ?
C29 C30 C41 115.6(3) . . ?
C30 C31 N4 125.4(3) . . ?
C30 C31 C32 125.0(3) . . ?
N4 C31 C32 109.6(3) . . ?
C33 C32 C31 106.9(3) . . ?
C33 C32 H32 126.6 . . ?
C31 C32 H32 126.6 . . ?
C32 C33 C34 106.8(3) . . ?
C32 C33 H33 126.6 . . ?
C34 C33 H33 126.6 . . ?
N4 C34 C11 123.9(2) . . ?
N4 C34 C33 111.6(3) . . ?
C11 C34 C33 124.6(3) . . ?
C40 C35 C36 116.4(3) . . ?
C40 C35 C25 120.8(3) . . ?
C36 C35 C25 122.6(3) . . ?
F1 C36 C37 118.2(4) . . ?
F1 C36 C35 119.6(3) . . ?
C37 C36 C35 122.2(4) . . ?
F2 C37 C38 120.0(4) . . ?
F2 C37 C36 120.2(5) . . ?
C38 C37 C36 119.8(4) . . ?
F3 C38 C37 121.3(5) . . ?
F3 C38 C39 118.3(5) . . ?
C37 C38 C39 120.4(4) . . ?
F4 C39 C40 119.3(5) . . ?
F4 C39 C38 121.7(4) . . ?
C40 C39 C38 119.0(4) . . ?
F5 C40 C39 119.0(4) . . ?
F5 C40 C35 118.9(3) . . ?
C39 C40 C35 122.1(4) . . ?
C46 C41 C42 115.8(3) . . ?
C46 C41 C30 121.7(3) . . ?
C42 C41 C30 122.4(3) . . ?
F6 C42 C41 119.6(3) . . ?
F6 C42 C43 118.2(3) . . ?
C41 C42 C43 122.2(3) . . ?
F7 C43 C44 120.2(3) . . ?
F7 C43 C42 120.1(4) . . ?
C44 C43 C42 119.7(3) . . ?
F8 C44 C43 120.1(4) . . ?
F8 C44 C45 119.7(4) . . ?
C43 C44 C45 120.1(3) . . ?
F9 C45 C44 119.9(3) . . ?
F9 C45 C46 121.0(4) . . ?
C44 C45 C46 119.0(4) . . ?
F10 C46 C45 117.2(3) . . ?
F10 C46 C41 119.6(3) . . ?
C45 C46 C41 123.1(3) . . ?
C10 N1 C9 109.3(2) . . ?
C10 N1 H1 125.3 . . ?
C9 N1 H1 125.3 . . ?
C21 N2 C24 105.2(2) . . ?
C26 N3 C29 110.2(2) . . ?
C26 N3 H3 124.9 . . ?
C29 N3 H3 124.9 . . ?
C34 N4 C31 105.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C1 C2 C3 -0.7(4) . . . . ?
C13 C1 C2 C3 176.0(3) . . . . ?
C1 C2 C3 C10 -0.3(4) . . . . ?
C1 C2 C3 C4 -176.6(3) . . . . ?
C2 C3 C4 C5 -4.7(5) . . . . ?
C10 C3 C4 C5 178.7(3) . . . . ?
C2 C3 C4 C9 175.5(3) . . . . ?
C10 C3 C4 C9 -1.1(3) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
C4 C5 C6 C17 175.2(2) . . . . ?
C5 C6 C7 C8 2.0(4) . . . . ?
C17 C6 C7 C8 -174.8(2) . . . . ?
C6 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 C21 178.4(3) . . . . ?
C7 C8 C9 N1 179.3(3) . . . . ?
C21 C8 C9 N1 0.9(4) . . . . ?
C7 C8 C9 C4 -2.3(4) . . . . ?
C21 C8 C9 C4 179.2(2) . . . . ?
C5 C4 C9 N1 -178.6(2) . . . . ?
C3 C4 C9 N1 1.2(3) . . . . ?
C5 C4 C9 C8 2.7(4) . . . . ?
C3 C4 C9 C8 -177.5(2) . . . . ?
C2 C3 C10 N1 -176.6(2) . . . . ?
C4 C3 C10 N1 0.6(3) . . . . ?
C2 C3 C10 C11 1.9(4) . . . . ?
C4 C3 C10 C11 179.0(2) . . . . ?
N1 C10 C11 C12 176.0(3) . . . . ?
C3 C10 C11 C12 -2.1(4) . . . . ?
N1 C10 C11 C34 -5.1(5) . . . . ?
C3 C10 C11 C34 176.8(3) . . . . ?
C2 C1 C12 C11 0.4(4) . . . . ?
C13 C1 C12 C11 -176.2(3) . . . . ?
C10 C11 C12 C1 1.0(4) . . . . ?
C34 C11 C12 C1 -177.9(3) . . . . ?
C12 C1 C13 C16 -12.1(5) . . . . ?
C2 C1 C13 C16 171.3(3) . . . . ?
C12 C1 C13 C14 -133.3(3) . . . . ?
C2 C1 C13 C14 50.1(4) . . . . ?
C12 C1 C13 C15 107.8(3) . . . . ?
C2 C1 C13 C15 -68.7(4) . . . . ?
C7 C6 C17 C19 90.1(3) . . . . ?
C5 C6 C17 C19 -86.6(3) . . . . ?
C7 C6 C17 C20 -149.4(3) . . . . ?
C5 C6 C17 C20 33.9(4) . . . . ?
C7 C6 C17 C18 -29.8(4) . . . . ?
C5 C6 C17 C18 153.5(3) . . . . ?
C9 C8 C21 N2 9.3(4) . . . . ?
C7 C8 C21 N2 -169.1(3) . . . . ?
C9 C8 C21 C22 -173.6(3) . . . . ?
C7 C8 C21 C22 8.0(4) . . . . ?
N2 C21 C22 C23 1.9(3) . . . . ?
C8 C21 C22 C23 -175.5(2) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 177.7(3) . . . . ?
C22 C23 C24 N2 -0.1(3) . . . . ?
N2 C24 C25 C26 -5.6(5) . . . . ?
C23 C24 C25 C26 176.8(3) . . . . ?
N2 C24 C25 C35 174.1(2) . . . . ?
C23 C24 C25 C35 -3.4(4) . . . . ?
C24 C25 C26 N3 1.0(5) . . . . ?
C35 C25 C26 N3 -178.8(3) . . . . ?
C24 C25 C26 C27 -172.9(3) . . . . ?
C35 C25 C26 C27 7.3(5) . . . . ?
N3 C26 C27 C28 -0.8(4) . . . . ?
C25 C26 C27 C28 174.0(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 N3 0.8(4) . . . . ?
C27 C28 C29 C30 -174.9(3) . . . . ?
N3 C29 C30 C31 0.3(5) . . . . ?
C28 C29 C30 C31 175.2(3) . . . . ?
N3 C29 C30 C41 -177.0(3) . . . . ?
C28 C29 C30 C41 -2.1(5) . . . . ?
C29 C30 C31 N4 2.9(5) . . . . ?
C41 C30 C31 N4 -179.8(3) . . . . ?
C29 C30 C31 C32 -176.0(3) . . . . ?
C41 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
N4 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C10 C11 C34 N4 -4.7(4) . . . . ?
C12 C11 C34 N4 174.1(3) . . . . ?
C10 C11 C34 C33 176.7(3) . . . . ?
C12 C11 C34 C33 -4.4(4) . . . . ?
C32 C33 C34 N4 -0.5(4) . . . . ?
C32 C33 C34 C11 178.2(3) . . . . ?
C24 C25 C35 C40 -102.1(3) . . . . ?
C26 C25 C35 C40 77.7(4) . . . . ?
C24 C25 C35 C36 72.0(4) . . . . ?
C26 C25 C35 C36 -108.2(3) . . . . ?
C40 C35 C36 F1 -178.9(3) . . . . ?
C25 C35 C36 F1 6.7(4) . . . . ?
C40 C35 C36 C37 3.7(5) . . . . ?
C25 C35 C36 C37 -170.7(3) . . . . ?
F1 C36 C37 F2 0.0(5) . . . . ?
C35 C36 C37 F2 177.4(3) . . . . ?
F1 C36 C37 C38 -178.1(3) . . . . ?
C35 C36 C37 C38 -0.7(6) . . . . ?
F2 C37 C38 F3 -0.4(6) . . . . ?
C36 C37 C38 F3 177.7(3) . . . . ?
F2 C37 C38 C39 179.2(3) . . . . ?
C36 C37 C38 C39 -2.7(6) . . . . ?
F3 C38 C39 F4 0.6(6) . . . . ?
C37 C38 C39 F4 -179.1(4) . . . . ?
F3 C38 C39 C40 -177.5(3) . . . . ?
C37 C38 C39 C40 2.8(6) . . . . ?
F4 C39 C40 F5 0.0(5) . . . . ?
C38 C39 C40 F5 178.1(3) . . . . ?
F4 C39 C40 C35 -177.8(3) . . . . ?
C38 C39 C40 C35 0.4(5) . . . . ?
C36 C35 C40 F5 178.7(3) . . . . ?
C25 C35 C40 F5 -6.8(4) . . . . ?
C36 C35 C40 C39 -3.5(5) . . . . ?
C25 C35 C40 C39 171.0(3) . . . . ?
C31 C30 C41 C46 -71.2(4) . . . . ?
C29 C30 C41 C46 106.4(3) . . . . ?
C31 C30 C41 C42 106.3(4) . . . . ?
C29 C30 C41 C42 -76.1(4) . . . . ?
C46 C41 C42 F6 179.3(3) . . . . ?
C30 C41 C42 F6 1.7(5) . . . . ?
C46 C41 C42 C43 -0.3(5) . . . . ?
C30 C41 C42 C43 -177.9(3) . . . . ?
F6 C42 C43 F7 0.8(5) . . . . ?
C41 C42 C43 F7 -179.6(3) . . . . ?
F6 C42 C43 C44 -179.9(3) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
F7 C43 C44 F8 2.0(5) . . . . ?
C42 C43 C44 F8 -177.2(3) . . . . ?
F7 C43 C44 C45 -180.0(3) . . . . ?
C42 C43 C44 C45 0.8(5) . . . . ?
F8 C44 C45 F9 -1.0(5) . . . . ?
C43 C44 C45 F9 -179.1(3) . . . . ?
F8 C44 C45 C46 177.4(3) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
F9 C45 C46 F10 -2.1(5) . . . . ?
C44 C45 C46 F10 179.5(3) . . . . ?
F9 C45 C46 C41 178.4(3) . . . . ?
C44 C45 C46 C41 0.0(5) . . . . ?
C42 C41 C46 F10 -179.0(3) . . . . ?
C30 C41 C46 F10 -1.4(5) . . . . ?
C42 C41 C46 C45 0.4(5) . . . . ?
C30 C41 C46 C45 178.1(3) . . . . ?
C11 C10 N1 C9 -178.2(3) . . . . ?
C3 C10 N1 C9 0.1(3) . . . . ?
C8 C9 N1 C10 177.7(3) . . . . ?
C4 C9 N1 C10 -0.8(3) . . . . ?
C8 C21 N2 C24 175.5(2) . . . . ?
C22 C21 N2 C24 -2.0(3) . . . . ?
C25 C24 N2 C21 -176.5(3) . . . . ?
C23 C24 N2 C21 1.3(3) . . . . ?
C27 C26 N3 C29 1.3(3) . . . . ?
C25 C26 N3 C29 -173.6(3) . . . . ?
C28 C29 N3 C26 -1.3(3) . . . . ?
C30 C29 N3 C26 174.6(3) . . . . ?
C11 C34 N4 C31 -178.2(3) . . . . ?
C33 C34 N4 C31 0.5(3) . . . . ?
C30 C31 N4 C34 -179.3(3) . . . . ?
C32 C31 N4 C34 -0.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.86 2.35 2.867(3) 118.7 . yes
N1 H1 N4 0.86 2.37 2.878(3) 118.3 . yes
N3 H3 N2 0.86 2.43 2.964(3) 121.1 . yes
N3 H3 N4 0.86 2.43 2.965(3) 120.9 . yes
N1 H1 N2 0.86 2.35 2.867(3) 118.7 . yes
N1 H1 N4 0.86 2.37 2.878(3) 118.3 . yes
N3 H3 N2 0.86 2.43 2.964(3) 121.1 . yes
N3 H3 N4 0.86 2.43 2.965(3) 120.9 . yes

_refine_diff_density_max         0.195
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2062803'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H35 N5'
_chemical_formula_sum            'C38 H35 N5'
_chemical_formula_weight         561.71

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.3497(11)
_cell_length_b                   19.2946(12)
_cell_length_c                   20.3454(12)
_cell_angle_alpha                78.751(2)
_cell_angle_beta                 86.794(2)
_cell_angle_gamma                82.449(2)
_cell_volume                     6618.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.09

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      1.126
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            156611
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.341
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23290
_reflns_number_gt                10651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+1.0088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23290
_refine_ls_number_parameters     1739
_refine_ls_number_restraints     939
_refine_ls_R_factor_all          0.1599
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.1583
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.1176(2) 0.18528(19) 0.46285(19) 0.0625(10) Uani 1 1 d . U . . .
C1B C 0.0961(3) 0.9718(2) 0.7399(2) 0.0900(14) Uani 1 1 d . U . . .
C1C C 0.5681(2) 1.31341(19) 0.90902(18) 0.0650(10) Uani 1 1 d D U . . .
C1D C 0.2649(2) 0.5147(2) 0.86556(19) 0.0663(10) Uani 1 1 d . U . . .
C2A C 0.1516(2) 0.2334(2) 0.41321(18) 0.0654(10) Uani 1 1 d . U . . .
H2A H 0.171588 0.217402 0.374718 0.078 Uiso 1 1 calc R U . . .
C2B C 0.0607(3) 0.9107(2) 0.7645(2) 0.0834(13) Uani 1 1 d . U . . .
H2B H 0.016360 0.913311 0.792289 0.100 Uiso 1 1 calc R U . . .
C2C C 0.6277(2) 1.2709(2) 0.88159(19) 0.0682(10) Uani 1 1 d . U . . .
H2C H 0.673745 1.289986 0.867768 0.082 Uiso 1 1 calc R U . . .
C2D C 0.2322(2) 0.5741(2) 0.89096(19) 0.0678(10) Uani 1 1 d . U . . .
H2D H 0.194191 0.569017 0.925061 0.081 Uiso 1 1 calc R U . . .
C3A C 0.1579(2) 0.30362(18) 0.41697(16) 0.0538(9) Uani 1 1 d . U . . .
C3B C 0.0917(2) 0.8455(2) 0.7476(2) 0.0722(11) Uani 1 1 d . U . . .
C3C C 0.6226(2) 1.20127(19) 0.87357(17) 0.0587(9) Uani 1 1 d . U . . .
C3D C 0.2552(2) 0.6409(2) 0.86634(18) 0.0597(9) Uani 1 1 d . U . . .
C4A C 0.12628(18) 0.32560(17) 0.47539(16) 0.0494(8) Uani 1 1 d . U . . .
C4B C 0.1585(2) 0.8429(2) 0.70474(19) 0.0670(11) Uani 1 1 d . U . . .
C4C C 0.5521(2) 1.17478(18) 0.89519(16) 0.0529(9) Uani 1 1 d . U . . .
C4D C 0.3125(2) 0.6480(2) 0.81430(17) 0.0563(9) Uani 1 1 d . U . . .
C5A C 0.09215(19) 0.27870(17) 0.52736(16) 0.0505(8) Uani 1 1 d . U . . .
C5B C 0.1966(3) 0.9023(2) 0.6792(2) 0.0740(11) Uani 1 1 d . U . . .
C5C C 0.4893(2) 1.21690(18) 0.91979(16) 0.0532(9) Uani 1 1 d . U . . .
C5D C 0.3467(2) 0.5906(2) 0.78663(18) 0.0589(9) Uani 1 1 d . U . . .
C6A C 0.0878(2) 0.20917(18) 0.52111(17) 0.0583(9) Uani 1 1 d . U . . .
H6A H 0.065144 0.178363 0.555468 0.070 Uiso 1 1 calc R U . . .
C6B C 0.1634(3) 0.9654(2) 0.6984(2) 0.0878(14) Uani 1 1 d . U . . .
H6B H 0.187308 1.006108 0.682710 0.105 Uiso 1 1 calc R U . . .
C6C C 0.4976(2) 1.28515(19) 0.92711(17) 0.0633(10) Uani 1 1 d . U . . .
H6C H 0.456149 1.312704 0.944200 0.076 Uiso 1 1 calc R U . . .
C6D C 0.3205(2) 0.5248(2) 0.81358(19) 0.0658(10) Uani 1 1 d . U . . .
H6D H 0.341662 0.485407 0.795605 0.079 Uiso 1 1 calc R U . . .
C7A C 0.1128(3) 0.1098(2) 0.4517(2) 0.0784(12) Uani 1 1 d . U . . .
C7B C 0.0604(3) 1.0445(2) 0.7543(3) 0.1018(16) Uani 1 1 d D U . . .
C7D C 0.2414(3) 0.4408(2) 0.8955(2) 0.0769(11) Uani 1 1 d . U . . .
C8A C 0.0593(3) 0.1132(3) 0.3939(3) 0.129(2) Uani 1 1 d . U . . .
H8A1 H 0.077705 0.143558 0.354615 0.193 Uiso 1 1 calc R U . . .
H8A2 H 0.058928 0.066230 0.384826 0.193 Uiso 1 1 calc R U . . .
H8A3 H 0.007457 0.131951 0.405767 0.193 Uiso 1 1 calc R U . . .
C8B C 0.0030(3) 1.0779(2) 0.7026(2) 0.1178(18) Uani 1 1 d D U . . .
H8B1 H 0.024692 1.072689 0.659070 0.177 Uiso 1 1 calc R U . . .
H8B2 H -0.043398 1.055074 0.711117 0.177 Uiso 1 1 calc R U . . .
H8B3 H -0.009307 1.127599 0.703961 0.177 Uiso 1 1 calc R U . . .
C8D C 0.2698(3) 0.4190(3) 0.9674(2) 0.1258(19) Uani 1 1 d . U . . .
H8D1 H 0.248514 0.454318 0.992937 0.189 Uiso 1 1 calc R U . . .
H8D2 H 0.253168 0.373904 0.987591 0.189 Uiso 1 1 calc R U . . .
H8D3 H 0.325572 0.415005 0.966770 0.189 Uiso 1 1 calc R U . . .
C9A C 0.1946(3) 0.0746(2) 0.4337(3) 0.1184(18) Uani 1 1 d . U . . .
H9A1 H 0.215370 0.103273 0.394469 0.178 Uiso 1 1 calc R U . . .
H9A2 H 0.228268 0.070658 0.470445 0.178 Uiso 1 1 calc R U . . .
H9A3 H 0.190803 0.028014 0.425030 0.178 Uiso 1 1 calc R U . . .
C9D C 0.1527(3) 0.4432(2) 0.8974(2) 0.1048(16) Uani 1 1 d . U . . .
H9D1 H 0.129740 0.478357 0.922524 0.157 Uiso 1 1 calc R U . . .
H9D2 H 0.134313 0.455386 0.852488 0.157 Uiso 1 1 calc R U . . .
H9D3 H 0.138617 0.397403 0.918360 0.157 Uiso 1 1 calc R U . . .
C10A C 0.0835(3) 0.0616(2) 0.5141(2) 0.1110(17) Uani 1 1 d . U . . .
H10A H 0.117267 0.059466 0.550450 0.166 Uiso 1 1 calc R U . . .
H10B H 0.031754 0.080315 0.526021 0.166 Uiso 1 1 calc R U . . .
H10C H 0.083226 0.014594 0.505080 0.166 Uiso 1 1 calc R U . . .
C10D C 0.2755(3) 0.3843(2) 0.8551(3) 0.1194(18) Uani 1 1 d . U . . .
H10D H 0.331190 0.381660 0.853111 0.179 Uiso 1 1 calc R U . . .
H10E H 0.260498 0.338898 0.876363 0.179 Uiso 1 1 calc R U . . .
H10F H 0.256194 0.396881 0.810491 0.179 Uiso 1 1 calc R U . . .
C11A C 0.06560(19) 0.32012(17) 0.57844(16) 0.0497(8) Uani 1 1 d . U . . .
C11B C 0.0698(2) 0.7744(2) 0.76346(19) 0.0651(10) Uani 1 1 d . U . . .
C11C C 0.4269(2) 1.17269(17) 0.93431(16) 0.0515(9) Uani 1 1 d . U . . .
C11D C 0.2345(2) 0.7095(2) 0.88306(17) 0.0584(9) Uani 1 1 d . U . . .
C12A C 0.02977(19) 0.30379(18) 0.64147(17) 0.0564(9) Uani 1 1 d . U . . .
H12A H 0.019457 0.257437 0.658304 0.068 Uiso 1 1 calc R U . . .
C12B C 0.0115(2) 0.7441(2) 0.8037(2) 0.0788(12) Uani 1 1 d . U . . .
H12B H -0.023800 0.772300 0.826457 0.095 Uiso 1 1 calc R U . . .
C12C C 0.3502(2) 1.18462(18) 0.95588(16) 0.0572(9) Uani 1 1 d . U . . .
H12C H 0.330064 1.229211 0.964397 0.069 Uiso 1 1 calc R U . . .
C12D C 0.1828(2) 0.7352(2) 0.93055(19) 0.0674(10) Uani 1 1 d . U . . .
H12D H 0.152324 0.704516 0.958151 0.081 Uiso 1 1 calc R U . . .
C13A C 0.00909(19) 0.35686(18) 0.67980(16) 0.0508(8) Uani 1 1 d D U . . .
C13B C 0.0048(2) 0.6720(2) 0.81063(19) 0.0734(11) Uani 1 1 d D U . . .
C13C C 0.30268(19) 1.12996(18) 0.96499(17) 0.0548(9) Uani 1 1 d D U . . .
C13D C 0.1767(2) 0.8064(2) 0.93686(18) 0.0626(10) Uani 1 1 d D U . . .
C14A C 0.02354(19) 0.42625(18) 0.65113(16) 0.0531(9) Uani 1 1 d . U . . .
H14A H 0.007849 0.462018 0.675481 0.064 Uiso 1 1 calc R U . . .
C14B C 0.0587(2) 0.6323(2) 0.77414(18) 0.0652(10) Uani 1 1 d . U . . .
H14B H 0.054028 0.584233 0.777857 0.078 Uiso 1 1 calc R U . . .
C14C C 0.33622(19) 1.06357(18) 0.95414(16) 0.0546(9) Uani 1 1 d . U . . .
H14C H 0.305309 1.026720 0.962375 0.066 Uiso 1 1 calc R U . . .
C14D C 0.2239(2) 0.8505(2) 0.89435(18) 0.0634(10) Uani 1 1 d . U . . .
H14D H 0.220120 0.897865 0.898761 0.076 Uiso 1 1 calc R U . . .
C15A C 0.05989(18) 0.44525(17) 0.58848(16) 0.0477(8) Uani 1 1 d . U . . .
C15B C 0.1184(2) 0.65949(19) 0.73292(17) 0.0555(9) Uani 1 1 d . U . . .
C15C C 0.41348(19) 1.04799(17) 0.93161(16) 0.0485(8) Uani 1 1 d . U . . .
C15D C 0.27673(19) 0.8280(2) 0.84529(17) 0.0555(9) Uani 1 1 d . U . . .
C16A C 0.08248(18) 0.38981(18) 0.55385(16) 0.0484(8) Uani 1 1 d . U . . .
C16B C 0.1225(2) 0.7316(2) 0.72919(18) 0.0595(9) Uani 1 1 d . U . . .
C16C C 0.45698(19) 1.10571(18) 0.91981(16) 0.0508(8) Uani 1 1 d . U . . .
C16D C 0.28090(19) 0.7562(2) 0.84143(17) 0.0560(9) Uani 1 1 d . U . . .
C17C C 0.2152(2) 1.14350(19) 0.9815(2) 0.0640(10) Uani 1 1 d D U . . .
C21A C 0.1972(2) 0.3502(2) 0.36540(17) 0.0611(10) Uani 1 1 d . U . . .
C21B C 0.2649(3) 0.8994(2) 0.6358(2) 0.0719(11) Uani 1 1 d . U . . .
C21C C 0.6845(2) 1.1604(2) 0.84120(18) 0.0643(10) Uani 1 1 d . U . . .
C21D C 0.4076(2) 0.5979(2) 0.73492(18) 0.0607(10) Uani 1 1 d . U . . .
C22A C 0.2418(3) 0.3287(2) 0.3087(2) 0.0841(13) Uani 1 1 d . U . . .
H22A H 0.246174 0.284350 0.296391 0.101 Uiso 1 1 calc R U . . .
C22B C 0.3072(3) 0.9591(2) 0.6088(2) 0.0936(14) Uani 1 1 d . U . . .
H22B H 0.296973 1.004974 0.617664 0.112 Uiso 1 1 calc R U . . .
C22C C 0.7512(2) 1.1893(2) 0.8045(2) 0.0835(13) Uani 1 1 d . U . . .
H22C H 0.763743 1.235445 0.800065 0.100 Uiso 1 1 calc R U . . .
C22D C 0.4477(2) 0.5409(2) 0.7032(2) 0.0766(11) Uani 1 1 d . U . . .
H22D H 0.436960 0.494039 0.710152 0.092 Uiso 1 1 calc R U . . .
C23A C 0.2755(3) 0.3853(2) 0.2775(2) 0.0895(13) Uani 1 1 d . U . . .
H23A H 0.308241 0.387659 0.239509 0.107 Uiso 1 1 calc R U . . .
C23B C 0.3638(3) 0.9353(2) 0.5687(2) 0.0937(14) Uani 1 1 d . U . . .
H23B H 0.400896 0.961239 0.544302 0.112 Uiso 1 1 calc R U . . .
C23C C 0.7910(3) 1.1360(2) 0.7784(2) 0.0937(14) Uani 1 1 d . U . . .
H23C H 0.836186 1.138498 0.751619 0.112 Uiso 1 1 calc R U . . .
C23D C 0.5028(2) 0.5695(2) 0.6622(2) 0.0778(12) Uani 1 1 d . U . . .
H23D H 0.537833 0.546208 0.634972 0.093 Uiso 1 1 calc R U . . .
C24A C 0.2514(2) 0.4416(2) 0.31379(19) 0.0725(11) Uani 1 1 d . U . . .
C24B C 0.3560(3) 0.8613(2) 0.5708(2) 0.0765(12) Uani 1 1 d . U . . .
C24C C 0.7509(2) 1.0744(2) 0.7997(2) 0.0771(12) Uani 1 1 d . U . . .
C24D C 0.4979(2) 0.6429(2) 0.66794(19) 0.0675(10) Uani 1 1 d . U . . .
C25A C 0.2772(2) 0.5060(2) 0.3002(2) 0.0807(12) Uani 1 1 d . U . . .
H25A H 0.311603 0.512883 0.263474 0.097 Uiso 1 1 calc R U . . .
C25B C 0.3987(3) 0.8193(2) 0.5321(2) 0.0787(12) Uani 1 1 d . U . . .
H25B H 0.438371 0.840270 0.506029 0.094 Uiso 1 1 calc R U . . .
C25C C 0.7713(2) 1.0109(2) 0.7812(2) 0.0827(13) Uani 1 1 d . U . . .
H25C H 0.817010 1.007969 0.755241 0.099 Uiso 1 1 calc R U . . .
C25D C 0.5475(2) 0.6890(2) 0.63753(19) 0.0770(12) Uani 1 1 d . U . . .
H25D H 0.584113 0.670848 0.608087 0.092 Uiso 1 1 calc R U . . .
C26A C 0.2602(2) 0.5645(2) 0.3327(2) 0.0744(11) Uani 1 1 d . U . . .
C26B C 0.3921(2) 0.7488(2) 0.5254(2) 0.0701(11) Uani 1 1 d . U . . .
C26C C 0.7349(2) 0.9482(2) 0.7947(2) 0.0716(11) Uani 1 1 d . U . . .
C26D C 0.5528(2) 0.7604(3) 0.6433(2) 0.0752(11) Uani 1 1 d . U . . .
C27A C 0.2935(3) 0.6281(2) 0.3202(2) 0.0848(13) Uani 1 1 d . U . . .
H27A H 0.332329 0.639572 0.287989 0.102 Uiso 1 1 calc R U . . .
C27B C 0.4263(2) 0.7134(2) 0.4764(2) 0.0799(12) Uani 1 1 d . U . . .
H27B H 0.460464 0.731430 0.442411 0.096 Uiso 1 1 calc R U . . .
C27C C 0.7574(2) 0.8850(2) 0.7722(2) 0.0822(12) Uani 1 1 d . U . . .
H27C H 0.801443 0.875470 0.745713 0.099 Uiso 1 1 calc R U . . .
C27D C 0.6125(3) 0.8002(3) 0.6168(2) 0.0937(14) Uani 1 1 d . U . . .
H27D H 0.654544 0.785741 0.590127 0.112 Uiso 1 1 calc R U . . .
C28A C 0.2597(2) 0.6709(2) 0.3633(2) 0.0771(12) Uani 1 1 d . U . . .
H28A H 0.271952 0.715921 0.365252 0.092 Uiso 1 1 calc R U . . .
C28B C 0.4017(2) 0.6475(2) 0.48573(19) 0.0724(11) Uani 1 1 d . U . . .
H28B H 0.415571 0.613649 0.458902 0.087 Uiso 1 1 calc R U . . .
C28C C 0.7039(2) 0.8388(2) 0.79564(19) 0.0719(11) Uani 1 1 d . U . . .
H28C H 0.705071 0.792948 0.787241 0.086 Uiso 1 1 calc R U . . .
C28D C 0.5982(3) 0.8645(3) 0.6369(2) 0.0901(13) Uani 1 1 d . U . . .
H28D H 0.629685 0.900822 0.627253 0.108 Uiso 1 1 calc R U . . .
C29A C 0.2034(2) 0.6350(2) 0.40388(18) 0.0625(10) Uani 1 1 d . U . . .
C29B C 0.35162(19) 0.6398(2) 0.54336(18) 0.0587(9) Uani 1 1 d . U . . .
C29C C 0.6473(2) 0.87266(19) 0.83430(17) 0.0570(9) Uani 1 1 d . U . . .
C29D C 0.5281(2) 0.8663(2) 0.67462(18) 0.0659(10) Uani 1 1 d . U . . .
C30A C 0.1554(2) 0.65732(18) 0.45712(17) 0.0553(9) Uani 1 1 d . U . . .
C30B C 0.31367(19) 0.58067(19) 0.57305(17) 0.0549(9) Uani 1 1 d . U . . .
C30C C 0.57923(19) 0.84596(18) 0.86756(16) 0.0506(8) Uani 1 1 d . U . . .
C30D C 0.4886(2) 0.9232(2) 0.70338(17) 0.0644(10) Uani 1 1 d . U . . .
C31A C 0.1529(2) 0.73251(19) 0.45996(19) 0.0620(10) Uani 1 1 d . U . . .
C31B C 0.3368(2) 0.5150(2) 0.54684(17) 0.0591(9) Uani 1 1 d . U . . .
C31C C 0.5762(2) 0.77052(18) 0.86960(17) 0.0550(9) Uani 1 1 d . U . . .
C31D C 0.5233(2) 0.9903(2) 0.6892(2) 0.0731(11) Uani 1 1 d . U . . .
C32A C 0.1416(3) 0.7925(2) 0.4110(2) 0.0848(13) Uani 1 1 d . U . . .
H32A H 0.133481 0.793502 0.365985 0.102 Uiso 1 1 calc R U . . .
C32B C 0.4086(2) 0.4778(2) 0.5384(2) 0.0758(12) Uani 1 1 d . U . . .
H32B H 0.456076 0.489918 0.548592 0.091 Uiso 1 1 calc R U . . .
C32C C 0.6289(2) 0.7120(2) 0.89115(18) 0.0648(10) Uani 1 1 d . U . . .
H32C H 0.677415 0.712776 0.908067 0.078 Uiso 1 1 calc R U . . .
C32D C 0.5541(3) 1.0270(3) 0.6311(2) 0.1006(15) Uani 1 1 d . U . . .
H32D H 0.556586 1.014297 0.589166 0.121 Uiso 1 1 calc R U . . .
C33A C 0.1443(3) 0.8517(2) 0.4404(2) 0.0938(14) Uani 1 1 d . U . . .
H33A H 0.138609 0.899086 0.418476 0.113 Uiso 1 1 calc R U . . .
C33B C 0.3974(2) 0.4181(2) 0.5117(2) 0.0812(12) Uani 1 1 d . U . . .
H33B H 0.436091 0.383474 0.501204 0.097 Uiso 1 1 calc R U . . .
C33C C 0.5979(2) 0.6513(2) 0.88357(19) 0.0701(11) Uani 1 1 d . U . . .
H33C H 0.621274 0.604548 0.895064 0.084 Uiso 1 1 calc R U . . .
C33D C 0.5814(3) 1.0875(3) 0.6465(2) 0.1125(17) Uani 1 1 d . U . . .
H33D H 0.605204 1.121914 0.616714 0.135 Uiso 1 1 calc R U . . .
C34A C 0.1569(3) 0.8277(2) 0.5068(2) 0.0840(13) Uani 1 1 d . U . . .
H34A H 0.161595 0.855571 0.538482 0.101 Uiso 1 1 calc R U . . .
C34B C 0.3196(2) 0.4203(2) 0.5039(2) 0.0758(12) Uani 1 1 d . U . . .
H34B H 0.295655 0.387838 0.486361 0.091 Uiso 1 1 calc R U . . .
C34C C 0.5271(2) 0.6732(2) 0.85615(18) 0.0689(11) Uani 1 1 d . U . . .
H34C H 0.493759 0.643900 0.844312 0.083 Uiso 1 1 calc R U . . .
C34D C 0.5664(3) 1.0863(2) 0.7134(2) 0.0947(14) Uani 1 1 d . U . . .
H34D H 0.578526 1.119615 0.737422 0.114 Uiso 1 1 calc R U . . .
C35A C 0.11339(19) 0.61397(17) 0.50345(17) 0.0518(9) Uani 1 1 d . U . . .
C35B C 0.25730(19) 0.57981(19) 0.62429(17) 0.0538(9) Uani 1 1 d . U . . .
C35C C 0.51781(19) 0.88648(17) 0.89457(16) 0.0492(8) Uani 1 1 d . U . . .
C35D C 0.4214(2) 0.9197(2) 0.74365(18) 0.0615(10) Uani 1 1 d . U . . .
C36A C 0.06038(19) 0.63720(19) 0.55432(17) 0.0559(9) Uani 1 1 d . U . . .
H36A H 0.046983 0.683813 0.560537 0.067 Uiso 1 1 calc R U . . .
C36B C 0.2262(2) 0.51731(19) 0.66017(17) 0.0569(9) Uani 1 1 d . U . . .
H36B H 0.240652 0.470830 0.653951 0.068 Uiso 1 1 calc R U . . .
C36C C 0.45156(19) 0.85857(18) 0.93158(16) 0.0512(8) Uani 1 1 d . U . . .
H36C H 0.442241 0.811214 0.941209 0.061 Uiso 1 1 calc R U . . .
C36D C 0.3736(2) 0.9793(2) 0.76327(18) 0.0657(10) Uani 1 1 d . U . . .
H36D H 0.382292 1.026727 0.751673 0.079 Uiso 1 1 calc R U . . .
C37A C 0.03411(19) 0.57891(18) 0.59091(17) 0.0545(9) Uani 1 1 d . U . . .
H37A H -0.000913 0.577250 0.627335 0.065 Uiso 1 1 calc R U . . .
C37B C 0.1726(2) 0.53859(19) 0.70422(17) 0.0578(9) Uani 1 1 d . U . . .
H37B H 0.142343 0.509828 0.734283 0.069 Uiso 1 1 calc R U . . .
C37C C 0.40620(19) 0.91388(17) 0.94933(16) 0.0509(8) Uani 1 1 d . U . . .
H37C H 0.359353 0.912398 0.973807 0.061 Uiso 1 1 calc R U . . .
C37D C 0.3142(2) 0.9538(2) 0.80148(18) 0.0639(10) Uani 1 1 d . U . . .
H37D H 0.273782 0.980066 0.821275 0.077 Uiso 1 1 calc R U . . .
C38A C 0.07091(18) 0.51898(17) 0.56265(16) 0.0477(8) Uani 1 1 d . U . . .
C38B C 0.1706(2) 0.61439(19) 0.69617(16) 0.0532(9) Uani 1 1 d . U . . .
C38C C 0.44395(18) 0.97638(17) 0.92318(15) 0.0474(8) Uani 1 1 d . U . . .
C38D C 0.3256(2) 0.87747(19) 0.80570(17) 0.0543(9) Uani 1 1 d . U . . .
N1A N 0.12083(15) 0.39148(14) 0.49223(13) 0.0513(7) Uani 1 1 d . . . . .
H1A H 0.138517 0.428179 0.468213 0.062 Uiso 1 1 calc R U . . .
N1B N 0.17542(18) 0.77391(16) 0.69398(14) 0.0642(8) Uani 1 1 d . . . . .
H1B H 0.213345 0.759338 0.669017 0.077 Uiso 1 1 calc R U . . .
N1C N 0.53245(16) 1.10824(14) 0.89575(13) 0.0545(7) Uani 1 1 d . . . . .
H1C H 0.562330 1.073708 0.883127 0.065 Uiso 1 1 calc R U . . .
N1D N 0.32717(16) 0.71812(16) 0.80015(14) 0.0595(8) Uani 1 1 d . . . . .
H1D H 0.360078 0.735361 0.770212 0.071 Uiso 1 1 calc R U . . .
N2A N 0.20205(17) 0.41795(16) 0.36761(14) 0.0622(8) Uani 1 1 d . . . . .
N2B N 0.2948(2) 0.84073(17) 0.61413(16) 0.0712(9) Uani 1 1 d . . . . .
N2C N 0.68509(17) 1.09141(17) 0.83914(15) 0.0647(8) Uani 1 1 d . . . . .
N2D N 0.43711(17) 0.65882(17) 0.71277(14) 0.0634(8) Uani 1 1 d . . . . .
N3A N 0.20563(17) 0.57047(16) 0.38381(14) 0.0662(8) Uani 1 1 d . . . . .
H3A H 0.176739 0.538154 0.400960 0.079 Uiso 1 1 calc R U . . .
N3B N 0.34663(16) 0.70313(16) 0.56530(15) 0.0619(8) Uani 1 1 d . . . . .
H3B H 0.318838 0.712958 0.599395 0.074 Uiso 1 1 calc R U . . .
N3C N 0.66794(16) 0.93911(16) 0.83344(15) 0.0634(8) Uani 1 1 d . . . . .
H3C H 0.642798 0.970427 0.854015 0.076 Uiso 1 1 calc R U . . .
N3D N 0.50277(18) 0.80169(18) 0.67728(14) 0.0666(8) Uani 1 1 d . . . . .
H3D H 0.460707 0.788980 0.697773 0.080 Uiso 1 1 calc R U . . .
N4A N 0.16144(18) 0.75588(16) 0.51836(16) 0.0710(9) Uani 1 1 d . . . . .
H4A H 0.168648 0.728669 0.556916 0.085 Uiso 1 1 calc R U . . .
N4B N 0.28337(16) 0.47834(16) 0.52645(14) 0.0651(8) Uani 1 1 d . . . . .
H4B H 0.233856 0.490307 0.527679 0.078 Uiso 1 1 calc R U . . .
N4C N 0.51346(17) 0.74479(16) 0.84911(14) 0.0626(8) Uani 1 1 d . . . . .
H4C H 0.471555 0.770475 0.833994 0.075 Uiso 1 1 calc R U . . .
N4D N 0.53072(18) 1.02800(17) 0.73847(16) 0.0754(9) Uani 1 1 d . . . . .
H4D H 0.514949 1.016318 0.779493 0.091 Uiso 1 1 calc R U . . .
N5A N 0.11791(15) 0.53990(14) 0.50964(13) 0.0501(7) Uani 1 1 d . . . . .
N5B N 0.22142(15) 0.63981(14) 0.64807(13) 0.0526(7) Uani 1 1 d . . . . .
N5C N 0.51108(15) 0.96058(14) 0.89055(13) 0.0491(7) Uani 1 1 d . . . . .
N5D N 0.38852(17) 0.85649(15) 0.77047(13) 0.0573(7) Uani 1 1 d . . . . .
C18D C 0.0397(5) 0.8419(10) 0.9645(7) 0.148(6) Uani 0.577(8) 1 d D . P A 1
H18A H 0.029926 0.796740 0.955786 0.222 Uiso 0.577(8) 1 calc R U P A 1
H18B H 0.003392 0.855709 0.998329 0.222 Uiso 0.577(8) 1 calc R U P A 1
H18C H 0.033917 0.877092 0.924077 0.222 Uiso 0.577(8) 1 calc R U P A 1
C19D C 0.1384(9) 0.9051(6) 1.0025(8) 0.137(6) Uani 0.577(8) 1 d D . P A 1
H19A H 0.101682 0.919465 1.035846 0.206 Uiso 0.577(8) 1 calc R U P A 1
H19B H 0.190200 0.900520 1.018594 0.206 Uiso 0.577(8) 1 calc R U P A 1
H19C H 0.133733 0.940236 0.961995 0.206 Uiso 0.577(8) 1 calc R U P A 1
C20D C 0.1265(11) 0.7804(7) 1.0553(6) 0.141(6) Uani 0.577(8) 1 d D . P A 1
H20A H 0.116314 0.735214 1.046916 0.211 Uiso 0.577(8) 1 calc R U P A 1
H20B H 0.177414 0.775542 1.073197 0.211 Uiso 0.577(8) 1 calc R U P A 1
H20C H 0.088341 0.796075 1.086963 0.211 Uiso 0.577(8) 1 calc R U P A 1
C8C C 0.6249(8) 1.3795(9) 0.9823(7) 0.140(6) Uani 0.577(8) 1 d D . P A 1
H8C1 H 0.673102 1.351058 0.974788 0.210 Uiso 0.577(8) 1 calc R U P A 1
H8C2 H 0.635165 1.425384 0.988617 0.210 Uiso 0.577(8) 1 calc R U P A 1
H8C3 H 0.598443 1.356312 1.021525 0.210 Uiso 0.577(8) 1 calc R U P A 1
C9C C 0.4980(5) 1.4338(5) 0.9353(6) 0.103(3) Uani 0.577(8) 1 d D . P A 1
H9C1 H 0.471991 1.409766 0.974372 0.155 Uiso 0.577(8) 1 calc R U P A 1
H9C2 H 0.509359 1.478927 0.942973 0.155 Uiso 0.577(8) 1 calc R U P A 1
H9C3 H 0.464985 1.441377 0.897583 0.155 Uiso 0.577(8) 1 calc R U P A 1
C10C C 0.6129(9) 1.4282(5) 0.8590(5) 0.125(5) Uani 0.577(8) 1 d D U P A 1
H10G H 0.660781 1.400556 0.849086 0.188 Uiso 0.577(8) 1 calc R U P A 1
H10H H 0.579331 1.435802 0.821696 0.188 Uiso 0.577(8) 1 calc R U P A 1
H10I H 0.623705 1.473352 0.867087 0.188 Uiso 0.577(8) 1 calc R U P A 1
C18A C -0.0834(6) 0.2896(7) 0.7533(6) 0.080(3) Uani 0.577(8) 1 d D . P A 1
H18D H -0.125535 0.314825 0.726169 0.120 Uiso 0.577(8) 1 calc R U P A 1
H18E H -0.062121 0.248152 0.735845 0.120 Uiso 0.577(8) 1 calc R U P A 1
H18F H -0.102305 0.275461 0.798552 0.120 Uiso 0.577(8) 1 calc R U P A 1
C19A C -0.0550(8) 0.4023(5) 0.7811(7) 0.088(4) Uani 0.577(8) 1 d D . P A 1
H19D H -0.097289 0.427714 0.754357 0.133 Uiso 0.577(8) 1 calc R U P A 1
H19E H -0.073793 0.387022 0.826268 0.133 Uiso 0.577(8) 1 calc R U P A 1
H19F H -0.015655 0.432888 0.781141 0.133 Uiso 0.577(8) 1 calc R U P A 1
C20A C 0.0455(7) 0.2983(6) 0.7947(6) 0.080(3) Uani 0.577(8) 1 d D . P A 1
H20D H 0.085071 0.328894 0.793975 0.120 Uiso 0.577(8) 1 calc R U P A 1
H20E H 0.026667 0.284169 0.840030 0.120 Uiso 0.577(8) 1 calc R U P A 1
H20F H 0.066850 0.256860 0.777323 0.120 Uiso 0.577(8) 1 calc R U P A 1
C9B C 0.0416(11) 1.0455(6) 0.8232(5) 0.145(5) Uani 0.577(8) 1 d D U P A 1
H9B1 H 0.084714 1.021821 0.849891 0.217 Uiso 0.577(8) 1 calc R U P A 1
H9B2 H 0.030748 1.093865 0.829479 0.217 Uiso 0.577(8) 1 calc R U P A 1
H9B3 H -0.003342 1.021340 0.836636 0.217 Uiso 0.577(8) 1 calc R U P A 1
C10B C 0.1224(6) 1.1052(5) 0.7283(7) 0.115(4) Uani 0.577(8) 1 d D . P A 1
H10J H 0.136436 1.106018 0.681840 0.173 Uiso 0.577(8) 1 calc R U P A 1
H10K H 0.097868 1.151387 0.733760 0.173 Uiso 0.577(8) 1 calc R U P A 1
H10L H 0.168353 1.092824 0.754384 0.173 Uiso 0.577(8) 1 calc R U P A 1
C18C C 0.2001(7) 1.1940(6) 1.0321(6) 0.099(4) Uani 0.577(8) 1 d D . P A 1
H18G H 0.224964 1.172006 1.073304 0.148 Uiso 0.577(8) 1 calc R U P A 1
H18H H 0.220808 1.237769 1.014046 0.148 Uiso 0.577(8) 1 calc R U P A 1
H18I H 0.145126 1.203664 1.040564 0.148 Uiso 0.577(8) 1 calc R U P A 1
C19C C 0.1764(6) 1.1778(7) 0.9171(5) 0.113(4) Uani 0.577(8) 1 d D . P A 1
H19G H 0.197525 1.221298 0.898699 0.169 Uiso 0.577(8) 1 calc R U P A 1
H19H H 0.185253 1.146074 0.885769 0.169 Uiso 0.577(8) 1 calc R U P A 1
H19I H 0.121461 1.188042 0.925602 0.169 Uiso 0.577(8) 1 calc R U P A 1
C20C C 0.1853(8) 1.0740(5) 1.0144(7) 0.131(7) Uani 0.577(8) 1 d D . P A 1
H20G H 0.212085 1.054635 1.055175 0.197 Uiso 0.577(8) 1 calc R U P A 1
H20H H 0.130501 1.082781 1.024290 0.197 Uiso 0.577(8) 1 calc R U P A 1
H20I H 0.194293 1.040813 0.984456 0.197 Uiso 0.577(8) 1 calc R U P A 1
C18B C -0.0310(11) 0.6368(9) 0.9319(7) 0.115(4) Uani 0.577(8) 1 d D . P A 1
H18J H 0.018247 0.607687 0.939250 0.173 Uiso 0.577(8) 1 calc R U P A 1
H18K H -0.026108 0.684177 0.937730 0.173 Uiso 0.577(8) 1 calc R U P A 1
H18L H -0.069179 0.617044 0.963599 0.173 Uiso 0.577(8) 1 calc R U P A 1
C19B C -0.1346(8) 0.6844(9) 0.8453(10) 0.110(5) Uani 0.577(8) 1 d D . P A 1
H19J H -0.146915 0.683505 0.800085 0.164 Uiso 0.577(8) 1 calc R U P A 1
H19K H -0.174483 0.665504 0.875506 0.164 Uiso 0.577(8) 1 calc R U P A 1
H19L H -0.131412 0.732636 0.849637 0.164 Uiso 0.577(8) 1 calc R U P A 1
C20B C -0.0625(9) 0.5610(7) 0.8564(7) 0.107(5) Uani 0.577(8) 1 d D U P A 1
H20U H -0.078335 0.560114 0.812201 0.160 Uiso 0.577(8) 1 calc R U P A 1
H20V H -0.012979 0.532688 0.864550 0.160 Uiso 0.577(8) 1 calc R U P A 1
H20W H -0.100406 0.542148 0.888879 0.160 Uiso 0.577(8) 1 calc R U P A 1
C17A C -0.0208(7) 0.3377(6) 0.7522(5) 0.059(8) Uani 0.577(8) 1 d D . P A 1
C7C C 0.5734(8) 1.3886(7) 0.9210(7) 0.071(6) Uani 0.577(8) 1 d D . P A 1
C17D C 0.1226(6) 0.8356(6) 0.9889(6) 0.064(7) Uani 0.577(8) 1 d D . P A 1
C17B C -0.0556(8) 0.6389(9) 0.8625(8) 0.124(11) Uani 0.577(8) 1 d D . P A 1
C17E C -0.0587(9) 0.6367(10) 0.8557(7) 0.069(9) Uani 0.423(8) 1 d D . P A 2
C17 C -0.0256(10) 0.3403(10) 0.7508(6) 0.071(12) Uani 0.423(8) 1 d D . P A 2
C7C' C 0.5890(10) 1.3860(8) 0.9179(10) 0.073(9) Uani 0.423(8) 1 d D . P A 2
C17' C 0.1201(10) 0.8325(9) 0.9923(8) 0.095(14) Uani 0.423(8) 1 d D U P A 2
C18' C 0.0650(11) 0.8974(9) 0.9613(7) 0.124(6) Uani 0.423(8) 1 d D U P A 2
H18M H 0.032107 0.884105 0.930677 0.187 Uiso 0.423(8) 1 calc R U P A 2
H18N H 0.033578 0.915376 0.996100 0.187 Uiso 0.423(8) 1 calc R U P A 2
H18O H 0.094746 0.933631 0.937663 0.187 Uiso 0.423(8) 1 calc R U P A 2
C19' C 0.1717(8) 0.8548(13) 1.0407(9) 0.152(10) Uani 0.423(8) 1 d D . P A 2
H19M H 0.206724 0.814297 1.060589 0.228 Uiso 0.423(8) 1 calc R U P A 2
H19N H 0.201079 0.891123 1.016773 0.228 Uiso 0.423(8) 1 calc R U P A 2
H19O H 0.139911 0.872867 1.075211 0.228 Uiso 0.423(8) 1 calc R U P A 2
C20' C 0.0719(11) 0.7769(9) 1.0329(10) 0.136(7) Uani 0.423(8) 1 d D . P A 2
H20J H 0.105994 0.735689 1.052670 0.204 Uiso 0.423(8) 1 calc R U P A 2
H20K H 0.042309 0.796646 1.067645 0.204 Uiso 0.423(8) 1 calc R U P A 2
H20L H 0.037119 0.763380 1.003857 0.204 Uiso 0.423(8) 1 calc R U P A 2
C9C' C 0.5335(9) 1.4415(7) 0.8733(10) 0.139(7) Uani 0.423(8) 1 d D . P A 2
H9C4 H 0.545435 1.439036 0.827083 0.208 Uiso 0.423(8) 1 calc R U P A 2
H9C5 H 0.480851 1.432096 0.884215 0.208 Uiso 0.423(8) 1 calc R U P A 2
H9C6 H 0.539395 1.488188 0.880556 0.208 Uiso 0.423(8) 1 calc R U P A 2
C1C' C 0.5705(12) 1.3895(14) 0.9917(9) 0.153(11) Uani 0.423(8) 1 d D . P A 2
H1C1 H 0.605429 1.354556 1.019400 0.230 Uiso 0.423(8) 1 calc R U P A 2
H1C2 H 0.576425 1.436052 0.999217 0.230 Uiso 0.423(8) 1 calc R U P A 2
H1C3 H 0.517881 1.379959 1.002875 0.230 Uiso 0.423(8) 1 calc R U P A 2
C8C' C 0.6739(7) 1.4016(6) 0.9026(8) 0.108(5) Uani 0.423(8) 1 d D . P A 2
H8C4 H 0.687374 1.399858 0.856516 0.162 Uiso 0.423(8) 1 calc R U P A 2
H8C5 H 0.679001 1.448138 0.910821 0.162 Uiso 0.423(8) 1 calc R U P A 2
H8C6 H 0.708044 1.366651 0.931008 0.162 Uiso 0.423(8) 1 calc R U P A 2
C18 C -0.0554(16) 0.2674(11) 0.7708(11) 0.193(16) Uani 0.423(8) 1 d D . P A 2
H18P H -0.076046 0.261729 0.815996 0.289 Uiso 0.423(8) 1 calc R U P A 2
H18Q H -0.095501 0.264475 0.741139 0.289 Uiso 0.423(8) 1 calc R U P A 2
H18R H -0.013263 0.230514 0.767603 0.289 Uiso 0.423(8) 1 calc R U P A 2
C19 C -0.0933(13) 0.3966(12) 0.7632(11) 0.187(14) Uani 0.423(8) 1 d D . P A 2
H19P H -0.113533 0.384421 0.808248 0.280 Uiso 0.423(8) 1 calc R U P A 2
H19Q H -0.074979 0.442367 0.756711 0.280 Uiso 0.423(8) 1 calc R U P A 2
H19R H -0.133559 0.398173 0.732251 0.280 Uiso 0.423(8) 1 calc R U P A 2
C20 C 0.0375(11) 0.3412(13) 0.8012(11) 0.170(12) Uani 0.423(8) 1 d D . P A 2
H20M H 0.016126 0.330852 0.846077 0.255 Uiso 0.423(8) 1 calc R U P A 2
H20N H 0.080612 0.306006 0.795629 0.255 Uiso 0.423(8) 1 calc R U P A 2
H20O H 0.054937 0.387439 0.793176 0.255 Uiso 0.423(8) 1 calc R U P A 2
C9B' C -0.0142(8) 1.0303(7) 0.8136(6) 0.107(5) Uani 0.423(8) 1 d D . P A 2
H9B4 H -0.054459 1.010994 0.795045 0.161 Uiso 0.423(8) 1 calc R U P A 2
H9B5 H 0.005501 0.997382 0.852407 0.161 Uiso 0.423(8) 1 calc R U P A 2
H9B6 H -0.035044 1.074633 0.826156 0.161 Uiso 0.423(8) 1 calc R U P A 2
C1B' C 0.1132(9) 1.0733(9) 0.7938(12) 0.142(8) Uani 0.423(8) 1 d D . P A 2
H1B1 H 0.142228 1.034783 0.822961 0.213 Uiso 0.423(8) 1 calc R U P A 2
H1B2 H 0.148395 1.099797 0.764007 0.213 Uiso 0.423(8) 1 calc R U P A 2
H1B3 H 0.083201 1.104104 0.820123 0.213 Uiso 0.423(8) 1 calc R U P A 2
C23' C 0.1686(9) 1.1279(9) 0.9234(7) 0.098(5) Uani 0.423(8) 1 d D . P A 2
H23E H 0.182846 1.157112 0.881799 0.147 Uiso 0.423(8) 1 calc R U P A 2
H23F H 0.180519 1.078588 0.920167 0.147 Uiso 0.423(8) 1 calc R U P A 2
H23G H 0.113844 1.138294 0.932459 0.147 Uiso 0.423(8) 1 calc R U P A 2
C24' C 0.1883(12) 1.0946(8) 1.0446(7) 0.120(8) Uani 0.423(8) 1 d D . P A 2
H24A H 0.133297 1.105986 1.051833 0.180 Uiso 0.423(8) 1 calc R U P A 2
H24B H 0.199363 1.045961 1.039077 0.180 Uiso 0.423(8) 1 calc R U P A 2
H24C H 0.215213 1.101133 1.082438 0.180 Uiso 0.423(8) 1 calc R U P A 2
C25' C 0.1845(10) 1.2218(6) 0.9858(10) 0.126(7) Uani 0.423(8) 1 d D . P A 2
H25E H 0.201220 1.252947 0.946303 0.189 Uiso 0.423(8) 1 calc R U P A 2
H25F H 0.128704 1.227338 0.989079 0.189 Uiso 0.423(8) 1 calc R U P A 2
H25G H 0.204614 1.233681 1.024674 0.189 Uiso 0.423(8) 1 calc R U P A 2
C18E C -0.0863(14) 0.5772(11) 0.8244(11) 0.133(9) Uani 0.423(8) 1 d D U P A 2
H18S H -0.107015 0.597531 0.781094 0.200 Uiso 0.423(8) 1 calc R U P A 2
H18T H -0.043079 0.541824 0.819706 0.200 Uiso 0.423(8) 1 calc R U P A 2
H18U H -0.125937 0.555613 0.853019 0.200 Uiso 0.423(8) 1 calc R U P A 2
C19E C -0.027(2) 0.600(2) 0.9244(12) 0.36(3) Uani 0.423(8) 1 d D . P A 2
H19S H -0.066941 0.578683 0.951880 0.540 Uiso 0.423(8) 1 calc R U P A 2
H19T H 0.015857 0.564664 0.918529 0.540 Uiso 0.423(8) 1 calc R U P A 2
H19U H -0.008573 0.635307 0.945657 0.540 Uiso 0.423(8) 1 calc R U P A 2
C20E C -0.1330(16) 0.6869(15) 0.8668(17) 0.170(14) Uani 0.423(8) 1 d D U P A 2
H20P H -0.153779 0.710001 0.824189 0.255 Uiso 0.423(8) 1 calc R U P A 2
H20Q H -0.170822 0.659826 0.892437 0.255 Uiso 0.423(8) 1 calc R U P A 2
H20R H -0.120648 0.722113 0.890627 0.255 Uiso 0.423(8) 1 calc R 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
C1A C2A 1.393(5) . ?
C1A C6A 1.403(5) . ?
C1A C7A 1.531(5) . ?
C1B C2B 1.394(6) . ?
C1B C6B 1.408(6) . ?
C1B C7B 1.534(6) . ?
C1C C2C 1.396(5) . ?
C1C C6C 1.405(5) . ?
C1C C7C 1.533(12) . ?
C1C C7C' 1.538(15) . ?
C1D C2D 1.389(5) . ?
C1D C6D 1.394(5) . ?
C1D C7D 1.535(5) . ?
C2A C3A 1.390(4) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.402(5) . ?
C2B H2B 0.9300 . ?
C2C C3C 1.398(5) . ?
C2C H2C 0.9300 . ?
C2D C3D 1.391(5) . ?
C2D H2D 0.9300 . ?
C3A C4A 1.398(4) . ?
C3A C21A 1.445(5) . ?
C3B C4B 1.413(5) . ?
C3B C11B 1.442(5) . ?
C3C C4C 1.402(4) . ?
C3C C21C 1.453(5) . ?
C3D C4D 1.411(5) . ?
C3D C11D 1.426(5) . ?
C4A N1A 1.370(4) . ?
C4A C5A 1.409(4) . ?
C4B N1B 1.382(4) . ?
C4B C5B 1.396(5) . ?
C4C N1C 1.369(4) . ?
C4C C5C 1.402(4) . ?
C4D N1D 1.382(4) . ?
C4D C5D 1.388(5) . ?
C5A C6A 1.384(4) . ?
C5A C11A 1.451(4) . ?
C5B C6B 1.394(5) . ?
C5B C21B 1.439(6) . ?
C5C C6C 1.380(4) . ?
C5C C11C 1.448(4) . ?
C5D C6D 1.404(5) . ?
C5D C21D 1.449(5) . ?
C6A H6A 0.9300 . ?
C6B H6B 0.9300 . ?
C6C H6C 0.9300 . ?
C6D H6D 0.9300 . ?
C7A C10A 1.525(5) . ?
C7A C8A 1.525(6) . ?
C7A C9A 1.548(6) . ?
C7B C9B 1.424(11) . ?
C7B C1B' 1.477(12) . ?
C7B C8B 1.484(6) . ?
C7B C10B 1.683(10) . ?
C7B C9B' 1.731(13) . ?
C7D C10D 1.531(6) . ?
C7D C9D 1.530(6) . ?
C7D C8D 1.532(6) . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C8D H8D1 0.9600 . ?
C8D H8D2 0.9600 . ?
C8D H8D3 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C9D H9D1 0.9600 . ?
C9D H9D2 0.9600 . ?
C9D H9D3 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10D H10D 0.9600 . ?
C10D H10E 0.9600 . ?
C10D H10F 0.9600 . ?
C11A C12A 1.391(4) . ?
C11A C16A 1.403(4) . ?
C11B C12B 1.383(5) . ?
C11B C16B 1.400(5) . ?
C11C C12C 1.382(4) . ?
C11C C16C 1.408(4) . ?
C11D C12D 1.398(5) . ?
C11D C16D 1.412(5) . ?
C12A C13A 1.403(4) . ?
C12A H12A 0.9300 . ?
C12B C13B 1.389(5) . ?
C12B H12B 0.9300 . ?
C12C C13C 1.401(4) . ?
C12C H12C 0.9300 . ?
C12D C13D 1.395(5) . ?
C12D H12D 0.9300 . ?
C13A C14A 1.401(4) . ?
C13A C17 1.525(14) . ?
C13A C17A 1.525(10) . ?
C13B C14B 1.403(5) . ?
C13B C17E 1.536(14) . ?
C13B C17B 1.552(13) . ?
C13C C14C 1.389(4) . ?
C13C C17C 1.535(4) . ?
C13D C14D 1.399(5) . ?
C13D C17D 1.517(11) . ?
C13D C17' 1.568(14) . ?
C14A C15A 1.395(4) . ?
C14A H14A 0.9300 . ?
C14B C15B 1.388(5) . ?
C14B H14B 0.9300 . ?
C14C C15C 1.406(4) . ?
C14C H14C 0.9300 . ?
C14D C15D 1.409(5) . ?
C14D H14D 0.9300 . ?
C15A C16A 1.395(4) . ?
C15A C38A 1.451(4) . ?
C15B C16B 1.389(5) . ?
C15B C38B 1.452(4) . ?
C15C C16C 1.401(4) . ?
C15C C38C 1.452(4) . ?
C15D C16D 1.396(5) . ?
C15D C38D 1.455(5) . ?
C16A N1A 1.383(4) . ?
C16B N1B 1.385(4) . ?
C16C N1C 1.376(4) . ?
C16D N1D 1.378(4) . ?
C17C C19C 1.501(9) . ?
C17C C20C 1.519(10) . ?
C17C C24' 1.527(13) . ?
C17C C18C 1.540(9) . ?
C17C C25' 1.553(11) . ?
C17C C23' 1.567(11) . ?
C21A N2A 1.330(4) . ?
C21A C22A 1.451(5) . ?
C21B N2B 1.326(5) . ?
C21B C22B 1.449(6) . ?
C21C N2C 1.339(4) . ?
C21C C22C 1.456(5) . ?
C21D N2D 1.331(4) . ?
C21D C22D 1.462(5) . ?
C22A C23A 1.338(5) . ?
C22A H22A 0.9300 . ?
C22B C23B 1.332(6) . ?
C22B H22B 0.9300 . ?
C22C C23C 1.342(5) . ?
C22C H22C 0.9300 . ?
C22D C23D 1.336(5) . ?
C22D H22D 0.9300 . ?
C23A C24A 1.436(5) . ?
C23A H23A 0.9300 . ?
C23B C24B 1.445(6) . ?
C23B H23B 0.9300 . ?
C23C C24C 1.439(5) . ?
C23C H23C 0.9300 . ?
C23D C24D 1.434(5) . ?
C23D H23D 0.9300 . ?
C24A C25A 1.349(5) . ?
C24A N2A 1.394(4) . ?
C24B C25B 1.360(6) . ?
C24B N2B 1.391(5) . ?
C24C C25C 1.349(5) . ?
C24C N2C 1.399(4) . ?
C24D C25D 1.358(5) . ?
C24D N2D 1.398(4) . ?
C25A C26A 1.407(5) . ?
C25A H25A 0.9300 . ?
C25B C26B 1.415(5) . ?
C25B H25B 0.9300 . ?
C25C C26C 1.411(5) . ?
C25C H25C 0.9300 . ?
C25D C26D 1.420(5) . ?
C25D H25D 0.9300 . ?
C26A N3A 1.379(4) . ?
C26A C27A 1.396(5) . ?
C26B N3B 1.375(4) . ?
C26B C27B 1.380(5) . ?
C26C N3C 1.378(4) . ?
C26C C27C 1.386(5) . ?
C26D N3D 1.354(5) . ?
C26D C27D 1.393(5) . ?
C27A C28A 1.376(5) . ?
C27A H27A 0.9300 . ?
C27B C28B 1.369(5) . ?
C27B H27B 0.9300 . ?
C27C C28C 1.374(5) . ?
C27C H27C 0.9300 . ?
C27D C28D 1.369(6) . ?
C27D H27D 0.9300 . ?
C28A C29A 1.407(5) . ?
C28A H28A 0.9300 . ?
C28B C29B 1.416(5) . ?
C28B H28B 0.9300 . ?
C28C C29C 1.398(5) . ?
C28C H28C 0.9300 . ?
C28D C29D 1.401(5) . ?
C28D H28D 0.9300 . ?
C29A N3A 1.380(4) . ?
C29A C30A 1.427(5) . ?
C29B N3B 1.372(4) . ?
C29B C30B 1.408(5) . ?
C29C N3C 1.372(4) . ?
C29C C30C 1.433(5) . ?
C29D N3D 1.366(4) . ?
C29D C30D 1.423(5) . ?
C30A C35A 1.377(4) . ?
C30A C31A 1.458(5) . ?
C30B C35B 1.388(4) . ?
C30B C31B 1.469(5) . ?
C30C C35C 1.390(4) . ?
C30C C31C 1.456(4) . ?
C30D C35D 1.388(5) . ?
C30D C31D 1.471(5) . ?
C31A C32A 1.372(5) . ?
C31A N4A 1.373(4) . ?
C31B N4B 1.364(4) . ?
C31B C32B 1.372(5) . ?
C31C N4C 1.371(4) . ?
C31C C32C 1.373(5) . ?
C31D N4D 1.369(5) . ?
C31D C32D 1.374(5) . ?
C32A C33A 1.397(5) . ?
C32A H32A 0.9300 . ?
C32B C33B 1.405(5) . ?
C32B H32B 0.9300 . ?
C32C C33C 1.388(5) . ?
C32C H32C 0.9300 . ?
C32D C33D 1.411(6) . ?
C32D H32D 0.9300 . ?
C33A C34A 1.361(5) . ?
C33A H33A 0.9300 . ?
C33B C34B 1.362(5) . ?
C33B H33B 0.9300 . ?
C33C C34C 1.360(5) . ?
C33C H33C 0.9300 . ?
C33D C34D 1.368(6) . ?
C33D H33D 0.9300 . ?
C34A N4A 1.351(4) . ?
C34A H34A 0.9300 . ?
C34B N4B 1.358(4) . ?
C34B H34B 0.9300 . ?
C34C N4C 1.352(4) . ?
C34C H34C 0.9300 . ?
C34D N4D 1.354(4) . ?
C34D H34D 0.9300 . ?
C35A N5A 1.402(4) . ?
C35A C36A 1.444(4) . ?
C35B N5B 1.399(4) . ?
C35B C36B 1.436(4) . ?
C35C N5C 1.406(4) . ?
C35C C36C 1.444(4) . ?
C35D N5D 1.413(4) . ?
C35D C36D 1.434(5) . ?
C36A C37A 1.341(4) . ?
C36A H36A 0.9300 . ?
C36B C37B 1.337(4) . ?
C36B H36B 0.9300 . ?
C36C C37C 1.337(4) . ?
C36C H36C 0.9300 . ?
C36D C37D 1.343(5) . ?
C36D H36D 0.9300 . ?
C37A C38A 1.449(4) . ?
C37A H37A 0.9300 . ?
C37B C38B 1.436(4) . ?
C37B H37B 0.9300 . ?
C37C C38C 1.444(4) . ?
C37C H37C 0.9300 . ?
C37D C38D 1.447(5) . ?
C37D H37D 0.9300 . ?
C38A N5A 1.345(4) . ?
C38B N5B 1.344(4) . ?
C38C N5C 1.338(4) . ?
C38D N5D 1.333(4) . ?
N1A H1A 0.8600 . ?
N1B H1B 0.8600 . ?
N1C H1C 0.8600 . ?
N1D H1D 0.8600 . ?
N3A H3A 0.8600 . ?
N3B H3B 0.8600 . ?
N3C H3C 0.8600 . ?
N3D H3D 0.8600 . ?
N4A H4A 0.8600 . ?
N4B H4B 0.8600 . ?
N4C H4C 0.8600 . ?
N4D H4D 0.8600 . ?
C18D C17D 1.528(12) . ?
C18D H18A 0.9600 . ?
C18D H18B 0.9600 . ?
C18D H18C 0.9600 . ?
C19D C17D 1.483(12) . ?
C19D H19A 0.9600 . ?
C19D H19B 0.9600 . ?
C19D H19C 0.9600 . ?
C20D C17D 1.548(12) . ?
C20D H20A 0.9600 . ?
C20D H20B 0.9600 . ?
C20D H20C 0.9600 . ?
C8C C7C 1.542(13) . ?
C8C H8C1 0.9600 . ?
C8C H8C2 0.9600 . ?
C8C H8C3 0.9600 . ?
C9C C7C 1.521(14) . ?
C9C H9C1 0.9600 . ?
C9C H9C2 0.9600 . ?
C9C H9C3 0.9600 . ?
C10C C7C 1.521(13) . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C18A C17A 1.516(12) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A C17A 1.518(12) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A C17A 1.508(12) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10J 0.9600 . ?
C10B H10K 0.9600 . ?
C10B H10L 0.9600 . ?
C18C H18G 0.9600 . ?
C18C H18H 0.9600 . ?
C18C H18I 0.9600 . ?
C19C H19G 0.9600 . ?
C19C H19H 0.9600 . ?
C19C H19I 0.9600 . ?
C20C H20G 0.9600 . ?
C20C H20H 0.9600 . ?
C20C H20I 0.9600 . ?
C18B C17B 1.492(15) . ?
C18B H18J 0.9600 . ?
C18B H18K 0.9600 . ?
C18B H18L 0.9600 . ?
C19B C17B 1.546(13) . ?
C19B H19J 0.9600 . ?
C19B H19K 0.9600 . ?
C19B H19L 0.9600 . ?
C20B C17B 1.550(14) . ?
C20B H20U 0.9600 . ?
C20B H20V 0.9600 . ?
C20B H20W 0.9600 . ?
C17E C19E 1.536(16) . ?
C17E C20E 1.540(16) . ?
C17E C18E 1.554(16) . ?
C17 C18 1.534(16) . ?
C17 C19 1.536(16) . ?
C17 C20 1.544(15) . ?
C7C' C1C' 1.531(16) . ?
C7C' C9C' 1.532(16) . ?
C7C' C8C' 1.545(16) . ?
C17' C18' 1.524(16) . ?
C17' C19' 1.524(16) . ?
C17' C20' 1.532(16) . ?
C18' H18M 0.9600 . ?
C18' H18N 0.9600 . ?
C18' H18O 0.9600 . ?
C19' H19M 0.9600 . ?
C19' H19N 0.9600 . ?
C19' H19O 0.9600 . ?
C20' H20J 0.9600 . ?
C20' H20K 0.9600 . ?
C20' H20L 0.9600 . ?
C9C' H9C4 0.9600 . ?
C9C' H9C5 0.9600 . ?
C9C' H9C6 0.9600 . ?
C1C' H1C1 0.9600 . ?
C1C' H1C2 0.9600 . ?
C1C' H1C3 0.9600 . ?
C8C' H8C4 0.9600 . ?
C8C' H8C5 0.9600 . ?
C8C' H8C6 0.9600 . ?
C18 H18P 0.9600 . ?
C18 H18Q 0.9600 . ?
C18 H18R 0.9600 . ?
C19 H19P 0.9600 . ?
C19 H19Q 0.9600 . ?
C19 H19R 0.9600 . ?
C20 H20M 0.9600 . ?
C20 H20N 0.9600 . ?
C20 H20O 0.9600 . ?
C9B' H9B4 0.9600 . ?
C9B' H9B5 0.9600 . ?
C9B' H9B6 0.9600 . ?
C1B' H1B1 0.9600 . ?
C1B' H1B2 0.9600 . ?
C1B' H1B3 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C23' H23G 0.9600 . ?
C24' H24A 0.9600 . ?
C24' H24B 0.9600 . ?
C24' H24C 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C25' H25G 0.9600 . ?
C18E H18S 0.9600 . ?
C18E H18T 0.9600 . ?
C18E H18U 0.9600 . ?
C19E H19S 0.9600 . ?
C19E H19T 0.9600 . ?
C19E H19U 0.9600 . ?
C20E H20P 0.9600 . ?
C20E H20Q 0.9600 . ?
C20E H20R 0.9600 . ?

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
C2A C1A C6A 117.7(3) . . ?
C2A C1A C7A 119.6(3) . . ?
C6A C1A C7A 122.7(3) . . ?
C2B C1B C6B 118.0(4) . . ?
C2B C1B C7B 121.0(5) . . ?
C6B C1B C7B 120.9(5) . . ?
C2C C1C C6C 117.5(3) . . ?
C2C C1C C7C 125.1(6) . . ?
C6C C1C C7C 117.4(6) . . ?
C2C C1C C7C' 115.0(8) . . ?
C6C C1C C7C' 127.5(8) . . ?
C2D C1D C6D 117.6(4) . . ?
C2D C1D C7D 120.4(4) . . ?
C6D C1D C7D 122.0(4) . . ?
C3A C2A C1A 124.8(3) . . ?
C3A C2A H2A 117.6 . . ?
C1A C2A H2A 117.6 . . ?
C1B C2B C3B 120.1(4) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C1C C2C C3C 124.1(3) . . ?
C1C C2C H2C 117.9 . . ?
C3C C2C H2C 117.9 . . ?
C1D C2D C3D 121.2(4) . . ?
C1D C2D H2D 119.4 . . ?
C3D C2D H2D 119.4 . . ?
C2A C3A C4A 115.6(3) . . ?
C2A C3A C21A 122.5(3) . . ?
C4A C3A C21A 121.9(3) . . ?
C2B C3B C4B 119.0(4) . . ?
C2B C3B C11B 134.1(4) . . ?
C4B C3B C11B 106.9(3) . . ?
C2C C3C C4C 115.8(3) . . ?
C2C C3C C21C 122.2(3) . . ?
C4C C3C C21C 121.9(3) . . ?
C2D C3D C4D 118.8(4) . . ?
C2D C3D C11D 133.9(4) . . ?
C4D C3D C11D 107.2(3) . . ?
N1A C4A C3A 129.1(3) . . ?
N1A C4A C5A 109.2(3) . . ?
C3A C4A C5A 121.7(3) . . ?
N1B C4B C5B 129.2(4) . . ?
N1B C4B C3B 107.6(4) . . ?
C5B C4B C3B 123.2(4) . . ?
N1C C4C C5C 109.9(3) . . ?
N1C C4C C3C 128.2(3) . . ?
C5C C4C C3C 121.9(3) . . ?
N1D C4D C5D 129.5(3) . . ?
N1D C4D C3D 108.1(3) . . ?
C5D C4D C3D 122.4(3) . . ?
C6A C5A C4A 120.3(3) . . ?
C6A C5A C11A 133.8(3) . . ?
C4A C5A C11A 105.9(3) . . ?
C6B C5B C4B 115.0(5) . . ?
C6B C5B C21B 122.0(4) . . ?
C4B C5B C21B 123.0(4) . . ?
C6C C5C C4C 119.8(3) . . ?
C6C C5C C11C 134.3(3) . . ?
C4C C5C C11C 105.9(3) . . ?
C4D C5D C6D 115.8(3) . . ?
C4D C5D C21D 121.9(3) . . ?
C6D C5D C21D 122.3(4) . . ?
C5A C6A C1A 119.8(3) . . ?
C5A C6A H6A 120.1 . . ?
C1A C6A H6A 120.1 . . ?
C5B C6B C1B 124.6(5) . . ?
C5B C6B H6B 117.7 . . ?
C1B C6B H6B 117.7 . . ?
C5C C6C C1C 120.7(4) . . ?
C5C C6C H6C 119.7 . . ?
C1C C6C H6C 119.7 . . ?
C1D C6D C5D 124.1(4) . . ?
C1D C6D H6D 117.9 . . ?
C5D C6D H6D 117.9 . . ?
C10A C7A C8A 109.5(4) . . ?
C10A C7A C1A 112.6(3) . . ?
C8A C7A C1A 109.4(4) . . ?
C10A C7A C9A 106.5(4) . . ?
C8A C7A C9A 108.8(4) . . ?
C1A C7A C9A 109.9(3) . . ?
C9B C7B C8B 120.0(8) . . ?
C1B' C7B C8B 133.5(9) . . ?
C9B C7B C1B 114.6(6) . . ?
C1B' C7B C1B 111.0(7) . . ?
C8B C7B C1B 109.1(4) . . ?
C9B C7B C10B 107.2(8) . . ?
C8B C7B C10B 93.7(6) . . ?
C1B C7B C10B 110.0(5) . . ?
C1B' C7B C9B' 99.1(10) . . ?
C8B C7B C9B' 90.3(6) . . ?
C1B C7B C9B' 107.7(6) . . ?
C10D C7D C9D 107.7(4) . . ?
C10D C7D C8D 109.2(4) . . ?
C9D C7D C8D 108.6(4) . . ?
C10D C7D C1D 112.4(4) . . ?
C9D C7D C1D 110.2(3) . . ?
C8D C7D C1D 108.6(3) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7D C8D H8D1 109.5 . . ?
C7D C8D H8D2 109.5 . . ?
H8D1 C8D H8D2 109.5 . . ?
C7D C8D H8D3 109.5 . . ?
H8D1 C8D H8D3 109.5 . . ?
H8D2 C8D H8D3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7D C9D H9D1 109.5 . . ?
C7D C9D H9D2 109.5 . . ?
H9D1 C9D H9D2 109.5 . . ?
C7D C9D H9D3 109.5 . . ?
H9D1 C9D H9D3 109.5 . . ?
H9D2 C9D H9D3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7D C10D H10D 109.5 . . ?
C7D C10D H10E 109.5 . . ?
H10D C10D H10E 109.5 . . ?
C7D C10D H10F 109.5 . . ?
H10D C10D H10F 109.5 . . ?
H10E C10D H10F 109.5 . . ?
C12A C11A C16A 119.6(3) . . ?
C12A C11A C5A 133.5(3) . . ?
C16A C11A C5A 107.0(3) . . ?
C12B C11B C16B 119.2(4) . . ?
C12B C11B C3B 133.5(4) . . ?
C16B C11B C3B 107.4(4) . . ?
C12C C11C C16C 119.9(3) . . ?
C12C C11C C5C 133.7(3) . . ?
C16C C11C C5C 106.4(3) . . ?
C12D C11D C16D 119.6(4) . . ?
C12D C11D C3D 133.5(3) . . ?
C16D C11D C3D 106.9(3) . . ?
C11A C12A C13A 120.4(3) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C11B C12B C13B 121.0(4) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C11C C12C C13C 120.4(3) . . ?
C11C C12C H12C 119.8 . . ?
C13C C12C H12C 119.8 . . ?
C13D C12D C11D 120.5(3) . . ?
C13D C12D H12D 119.7 . . ?
C11D C12D H12D 119.7 . . ?
C14A C13A C12A 117.5(3) . . ?
C14A C13A C17 120.5(7) . . ?
C12A C13A C17 122.0(7) . . ?
C14A C13A C17A 121.7(5) . . ?
C12A C13A C17A 120.6(5) . . ?
C12B C13B C14B 117.0(4) . . ?
C12B C13B C17E 122.1(8) . . ?
C14B C13B C17E 120.9(8) . . ?
C12B C13B C17B 118.9(7) . . ?
C14B C13B C17B 123.8(7) . . ?
C14C C13C C12C 117.7(3) . . ?
C14C C13C C17C 120.5(3) . . ?
C12C C13C C17C 121.7(3) . . ?
C12D C13D C14D 117.6(4) . . ?
C12D C13D C17D 121.9(5) . . ?
C14D C13D C17D 120.5(5) . . ?
C12D C13D C17' 118.9(7) . . ?
C14D C13D C17' 123.4(8) . . ?
C15A C14A C13A 124.3(3) . . ?
C15A C14A H14A 117.8 . . ?
C13A C14A H14A 117.8 . . ?
C15B C14B C13B 124.9(4) . . ?
C15B C14B H14B 117.6 . . ?
C13B C14B H14B 117.6 . . ?
C13C C14C C15C 124.8(3) . . ?
C13C C14C H14C 117.6 . . ?
C15C C14C H14C 117.6 . . ?
C13D C14D C15D 124.6(4) . . ?
C13D C14D H14D 117.7 . . ?
C15D C14D H14D 117.7 . . ?
C14A C15A C16A 115.8(3) . . ?
C14A C15A C38A 120.1(3) . . ?
C16A C15A C38A 124.1(3) . . ?
C14B C15B C16B 115.1(3) . . ?
C14B C15B C38B 120.9(3) . . ?
C16B C15B C38B 124.1(3) . . ?
C16C C15C C14C 114.9(3) . . ?
C16C C15C C38C 124.2(3) . . ?
C14C C15C C38C 120.8(3) . . ?
C16D C15D C14D 115.3(3) . . ?
C16D C15D C38D 124.4(3) . . ?
C14D C15D C38D 120.1(3) . . ?
N1A C16A C15A 129.3(3) . . ?
N1A C16A C11A 108.4(3) . . ?
C15A C16A C11A 122.3(3) . . ?
N1B C16B C15B 129.2(3) . . ?
N1B C16B C11B 107.9(3) . . ?
C15B C16B C11B 122.9(4) . . ?
N1C C16C C15C 128.9(3) . . ?
N1C C16C C11C 109.0(3) . . ?
C15C C16C C11C 122.1(3) . . ?
N1D C16D C15D 129.4(3) . . ?
N1D C16D C11D 108.3(3) . . ?
C15D C16D C11D 122.3(3) . . ?
C19C C17C C20C 113.2(7) . . ?
C19C C17C C13C 107.0(5) . . ?
C20C C17C C13C 109.9(6) . . ?
C24' C17C C13C 114.0(8) . . ?
C19C C17C C18C 109.5(6) . . ?
C20C C17C C18C 107.0(7) . . ?
C13C C17C C18C 110.3(5) . . ?
C24' C17C C25' 109.0(8) . . ?
C13C C17C C25' 114.8(7) . . ?
C24' C17C C23' 105.0(9) . . ?
C13C C17C C23' 109.1(6) . . ?
C25' C17C C23' 104.1(8) . . ?
N2A C21A C3A 123.1(3) . . ?
N2A C21A C22A 111.3(3) . . ?
C3A C21A C22A 125.4(4) . . ?
N2B C21B C5B 122.7(4) . . ?
N2B C21B C22B 112.1(4) . . ?
C5B C21B C22B 125.1(4) . . ?
N2C C21C C3C 123.5(3) . . ?
N2C C21C C22C 111.5(4) . . ?
C3C C21C C22C 124.9(4) . . ?
N2D C21D C5D 122.8(3) . . ?
N2D C21D C22D 111.0(3) . . ?
C5D C21D C22D 126.1(4) . . ?
C23A C22A C21A 106.5(4) . . ?
C23A C22A H22A 126.7 . . ?
C21A C22A H22A 126.7 . . ?
C23B C22B C21B 106.4(4) . . ?
C23B C22B H22B 126.8 . . ?
C21B C22B H22B 126.8 . . ?
C23C C22C C21C 106.2(4) . . ?
C23C C22C H22C 126.9 . . ?
C21C C22C H22C 126.9 . . ?
C23D C22D C21D 106.4(4) . . ?
C23D C22D H22D 126.8 . . ?
C21D C22D H22D 126.8 . . ?
C22A C23A C24A 106.9(4) . . ?
C22A C23A H23A 126.6 . . ?
C24A C23A H23A 126.6 . . ?
C22B C23B C24B 106.5(4) . . ?
C22B C23B H23B 126.8 . . ?
C24B C23B H23B 126.8 . . ?
C22C C23C C24C 107.2(4) . . ?
C22C C23C H23C 126.4 . . ?
C24C C23C H23C 126.4 . . ?
C22D C23D C24D 107.1(4) . . ?
C22D C23D H23D 126.4 . . ?
C24D C23D H23D 126.4 . . ?
C25A C24A N2A 125.4(4) . . ?
C25A C24A C23A 124.6(4) . . ?
N2A C24A C23A 109.9(3) . . ?
C25B C24B N2B 124.9(4) . . ?
C25B C24B C23B 124.7(5) . . ?
N2B C24B C23B 110.2(4) . . ?
C25C C24C N2C 125.1(4) . . ?
C25C C24C C23C 124.9(4) . . ?
N2C C24C C23C 109.9(4) . . ?
C25D C24D N2D 124.9(4) . . ?
C25D C24D C23D 125.1(4) . . ?
N2D C24D C23D 109.9(3) . . ?
C24A C25A C26A 130.3(4) . . ?
C24A C25A H25A 114.8 . . ?
C26A C25A H25A 114.8 . . ?
C24B C25B C26B 129.9(4) . . ?
C24B C25B H25B 115.1 . . ?
C26B C25B H25B 115.1 . . ?
C24C C25C C26C 130.8(4) . . ?
C24C C25C H25C 114.6 . . ?
C26C C25C H25C 114.6 . . ?
C24D C25D C26D 130.6(4) . . ?
C24D C25D H25D 114.7 . . ?
C26D C25D H25D 114.7 . . ?
N3A C26A C27A 105.8(4) . . ?
N3A C26A C25A 126.1(4) . . ?
C27A C26A C25A 128.1(4) . . ?
N3B C26B C27B 106.5(4) . . ?
N3B C26B C25B 126.0(4) . . ?
C27B C26B C25B 127.4(4) . . ?
N3C C26C C27C 106.7(3) . . ?
N3C C26C C25C 125.2(4) . . ?
C27C C26C C25C 128.1(4) . . ?
N3D C26D C27D 107.0(4) . . ?
N3D C26D C25D 126.9(4) . . ?
C27D C26D C25D 126.0(4) . . ?
C28A C27A C26A 109.0(4) . . ?
C28A C27A H27A 125.5 . . ?
C26A C27A H27A 125.5 . . ?
C28B C27B C26B 109.1(4) . . ?
C28B C27B H27B 125.5 . . ?
C26B C27B H27B 125.5 . . ?
C28C C27C C26C 108.7(4) . . ?
C28C C27C H27C 125.6 . . ?
C26C C27C H27C 125.6 . . ?
C28D C27D C26D 107.7(4) . . ?
C28D C27D H27D 126.2 . . ?
C26D C27D H27D 126.2 . . ?
C27A C28A C29A 108.5(4) . . ?
C27A C28A H28A 125.8 . . ?
C29A C28A H28A 125.8 . . ?
C27B C28B C29B 108.1(4) . . ?
C27B C28B H28B 125.9 . . ?
C29B C28B H28B 125.9 . . ?
C27C C28C C29C 108.0(4) . . ?
C27C C28C H28C 126.0 . . ?
C29C C28C H28C 126.0 . . ?
C27D C28D C29D 108.6(4) . . ?
C27D C28D H28D 125.7 . . ?
C29D C28D H28D 125.7 . . ?
N3A C29A C28A 105.6(3) . . ?
N3A C29A C30A 125.7(3) . . ?
C28A C29A C30A 128.7(4) . . ?
N3B C29B C30B 126.0(3) . . ?
N3B C29B C28B 105.5(3) . . ?
C30B C29B C28B 128.5(4) . . ?
N3C C29C C28C 106.7(3) . . ?
N3C C29C C30C 125.2(3) . . ?
C28C C29C C30C 128.2(3) . . ?
N3D C29D C28D 105.8(4) . . ?
N3D C29D C30D 125.7(3) . . ?
C28D C29D C30D 128.5(4) . . ?
C35A C30A C29A 125.2(3) . . ?
C35A C30A C31A 120.2(3) . . ?
C29A C30A C31A 114.6(3) . . ?
C35B C30B C29B 125.5(3) . . ?
C35B C30B C31B 118.4(3) . . ?
C29B C30B C31B 116.1(3) . . ?
C35C C30C C29C 125.3(3) . . ?
C35C C30C C31C 120.1(3) . . ?
C29C C30C C31C 114.6(3) . . ?
C35D C30D C29D 125.3(4) . . ?
C35D C30D C31D 118.5(4) . . ?
C29D C30D C31D 116.3(3) . . ?
C32A C31A N4A 106.1(3) . . ?
C32A C31A C30A 131.2(4) . . ?
N4A C31A C30A 122.7(3) . . ?
N4B C31B C32B 106.9(3) . . ?
N4B C31B C30B 121.8(3) . . ?
C32B C31B C30B 131.3(3) . . ?
N4C C31C C32C 105.8(3) . . ?
N4C C31C C30C 123.0(3) . . ?
C32C C31C C30C 131.2(3) . . ?
N4D C31D C32D 106.8(4) . . ?
N4D C31D C30D 121.6(3) . . ?
C32D C31D C30D 131.6(4) . . ?
C31A C32A C33A 108.2(4) . . ?
C31A C32A H32A 125.9 . . ?
C33A C32A H32A 125.9 . . ?
C31B C32B C33B 107.7(3) . . ?
C31B C32B H32B 126.2 . . ?
C33B C32B H32B 126.2 . . ?
C31C C32C C33C 108.9(3) . . ?
C31C C32C H32C 125.6 . . ?
C33C C32C H32C 125.6 . . ?
C31D C32D C33D 107.7(4) . . ?
C31D C32D H32D 126.2 . . ?
C33D C32D H32D 126.2 . . ?
C34A C33A C32A 107.6(4) . . ?
C34A C33A H33A 126.2 . . ?
C32A C33A H33A 126.2 . . ?
C34B C33B C32B 107.6(3) . . ?
C34B C33B H33B 126.2 . . ?
C32B C33B H33B 126.2 . . ?
C34C C33C C32C 107.1(3) . . ?
C34C C33C H33C 126.5 . . ?
C32C C33C H33C 126.5 . . ?
C34D C33D C32D 107.3(4) . . ?
C34D C33D H33D 126.3 . . ?
C32D C33D H33D 126.3 . . ?
N4A C34A C33A 107.6(4) . . ?
N4A C34A H34A 126.2 . . ?
C33A C34A H34A 126.2 . . ?
N4B C34B C33B 107.7(3) . . ?
N4B C34B H34B 126.2 . . ?
C33B C34B H34B 126.2 . . ?
N4C C34C C33C 108.1(3) . . ?
N4C C34C H34C 125.9 . . ?
C33C C34C H34C 125.9 . . ?
N4D C34D C33D 107.8(4) . . ?
N4D C34D H34D 126.1 . . ?
C33D C34D H34D 126.1 . . ?
C30A C35A N5A 124.8(3) . . ?
C30A C35A C36A 125.4(3) . . ?
N5A C35A C36A 109.8(3) . . ?
C30B C35B N5B 125.1(3) . . ?
C30B C35B C36B 125.1(3) . . ?
N5B C35B C36B 109.8(3) . . ?
C30C C35C N5C 125.2(3) . . ?
C30C C35C C36C 125.0(3) . . ?
N5C C35C C36C 109.7(3) . . ?
C30D C35D N5D 124.9(4) . . ?
C30D C35D C36D 125.6(4) . . ?
N5D C35D C36D 109.5(3) . . ?
C37A C36A C35A 107.1(3) . . ?
C37A C36A H36A 126.5 . . ?
C35A C36A H36A 126.5 . . ?
C37B C36B C35B 107.0(3) . . ?
C37B C36B H36B 126.5 . . ?
C35B C36B H36B 126.5 . . ?
C37C C36C C35C 106.8(3) . . ?
C37C C36C H36C 126.6 . . ?
C35C C36C H36C 126.6 . . ?
C37D C36D C35D 107.4(3) . . ?
C37D C36D H36D 126.3 . . ?
C35D C36D H36D 126.3 . . ?
C36A C37A C38A 106.6(3) . . ?
C36A C37A H37A 126.7 . . ?
C38A C37A H37A 126.7 . . ?
C36B C37B C38B 106.8(3) . . ?
C36B C37B H37B 126.6 . . ?
C38B C37B H37B 126.6 . . ?
C36C C37C C38C 106.8(3) . . ?
C36C C37C H37C 126.6 . . ?
C38C C37C H37C 126.6 . . ?
C36D C37D C38D 106.3(3) . . ?
C36D C37D H37D 126.9 . . ?
C38D C37D H37D 126.9 . . ?
N5A C38A C37A 111.6(3) . . ?
N5A C38A C15A 123.7(3) . . ?
C37A C38A C15A 124.7(3) . . ?
N5B C38B C37B 111.7(3) . . ?
N5B C38B C15B 123.2(3) . . ?
C37B C38B C15B 125.0(3) . . ?
N5C C38C C37C 112.0(3) . . ?
N5C C38C C15C 123.7(3) . . ?
C37C C38C C15C 124.3(3) . . ?
N5D C38D C37D 112.1(3) . . ?
N5D C38D C15D 123.0(3) . . ?
C37D C38D C15D 124.9(3) . . ?
C4A N1A C16A 109.4(3) . . ?
C4A N1A H1A 125.3 . . ?
C16A N1A H1A 125.3 . . ?
C4B N1B C16B 110.2(3) . . ?
C4B N1B H1B 124.9 . . ?
C16B N1B H1B 124.9 . . ?
C4C N1C C16C 108.8(3) . . ?
C4C N1C H1C 125.6 . . ?
C16C N1C H1C 125.6 . . ?
C16D N1D C4D 109.5(3) . . ?
C16D N1D H1D 125.3 . . ?
C4D N1D H1D 125.3 . . ?
C21A N2A C24A 105.4(3) . . ?
C21B N2B C24B 104.7(4) . . ?
C21C N2C C24C 105.2(3) . . ?
C21D N2D C24D 105.5(3) . . ?
C26A N3A C29A 111.2(3) . . ?
C26A N3A H3A 124.4 . . ?
C29A N3A H3A 124.4 . . ?
C29B N3B C26B 110.8(3) . . ?
C29B N3B H3B 124.6 . . ?
C26B N3B H3B 124.6 . . ?
C29C N3C C26C 109.9(3) . . ?
C29C N3C H3C 125.0 . . ?
C26C N3C H3C 125.0 . . ?
C26D N3D C29D 110.9(3) . . ?
C26D N3D H3D 124.6 . . ?
C29D N3D H3D 124.6 . . ?
C34A N4A C31A 110.5(3) . . ?
C34A N4A H4A 124.8 . . ?
C31A N4A H4A 124.8 . . ?
C34B N4B C31B 110.2(3) . . ?
C34B N4B H4B 124.9 . . ?
C31B N4B H4B 124.9 . . ?
C34C N4C C31C 110.1(3) . . ?
C34C N4C H4C 125.0 . . ?
C31C N4C H4C 125.0 . . ?
C34D N4D C31D 110.3(3) . . ?
C34D N4D H4D 124.8 . . ?
C31D N4D H4D 124.8 . . ?
C38A N5A C35A 104.9(3) . . ?
C38B N5B C35B 104.7(3) . . ?
C38C N5C C35C 104.6(3) . . ?
C38D N5D C35D 104.8(3) . . ?
C17D C18D H18A 109.5 . . ?
C17D C18D H18B 109.5 . . ?
H18A C18D H18B 109.5 . . ?
C17D C18D H18C 109.5 . . ?
H18A C18D H18C 109.5 . . ?
H18B C18D H18C 109.5 . . ?
C17D C19D H19A 109.5 . . ?
C17D C19D H19B 109.5 . . ?
H19A C19D H19B 109.5 . . ?
C17D C19D H19C 109.5 . . ?
H19A C19D H19C 109.5 . . ?
H19B C19D H19C 109.5 . . ?
C17D C20D H20A 109.5 . . ?
C17D C20D H20B 109.5 . . ?
H20A C20D H20B 109.5 . . ?
C17D C20D H20C 109.5 . . ?
H20A C20D H20C 109.5 . . ?
H20B C20D H20C 109.5 . . ?
C7C C8C H8C1 109.5 . . ?
C7C C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7C C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C7C C9C H9C1 109.5 . . ?
C7C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C7C C10C H10G 109.5 . . ?
C7C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C7C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10J 109.5 . . ?
C7B C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C7B C10B H10L 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C17C C18C H18G 109.5 . . ?
C17C C18C H18H 109.5 . . ?
H18G C18C H18H 109.5 . . ?
C17C C18C H18I 109.5 . . ?
H18G C18C H18I 109.5 . . ?
H18H C18C H18I 109.5 . . ?
C17C C19C H19G 109.5 . . ?
C17C C19C H19H 109.5 . . ?
H19G C19C H19H 109.5 . . ?
C17C C19C H19I 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C17C C20C H20G 109.5 . . ?
C17C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C17C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C17B C18B H18J 109.5 . . ?
C17B C18B H18K 109.5 . . ?
H18J C18B H18K 109.5 . . ?
C17B C18B H18L 109.5 . . ?
H18J C18B H18L 109.5 . . ?
H18K C18B H18L 109.5 . . ?
C17B C19B H19J 109.5 . . ?
C17B C19B H19K 109.5 . . ?
H19J C19B H19K 109.5 . . ?
C17B C19B H19L 109.5 . . ?
H19J C19B H19L 109.5 . . ?
H19K C19B H19L 109.5 . . ?
C17B C20B H20U 109.5 . . ?
C17B C20B H20V 109.5 . . ?
H20U C20B H20V 109.5 . . ?
C17B C20B H20W 109.5 . . ?
H20U C20B H20W 109.5 . . ?
H20V C20B H20W 109.5 . . ?
C20A C17A C18A 109.6(8) . . ?
C20A C17A C19A 108.9(9) . . ?
C18A C17A C19A 108.8(9) . . ?
C20A C17A C13A 108.9(9) . . ?
C18A C17A C13A 107.5(9) . . ?
C19A C17A C13A 113.1(9) . . ?
C9C C7C C10C 108.1(10) . . ?
C9C C7C C1C 117.7(9) . . ?
C10C C7C C1C 107.1(9) . . ?
C9C C7C C8C 107.4(10) . . ?
C10C C7C C8C 110.1(11) . . ?
C1C C7C C8C 106.3(10) . . ?
C19D C17D C13D 115.1(7) . . ?
C19D C17D C18D 110.0(10) . . ?
C13D C17D C18D 107.1(8) . . ?
C19D C17D C20D 108.9(9) . . ?
C13D C17D C20D 108.9(9) . . ?
C18D C17D C20D 106.5(9) . . ?
C18B C17B C19B 113.8(11) . . ?
C18B C17B C20B 106.9(11) . . ?
C19B C17B C20B 108.6(11) . . ?
C18B C17B C13B 110.1(12) . . ?
C19B C17B C13B 106.0(12) . . ?
C20B C17B C13B 111.5(11) . . ?
C19E C17E C13B 110.5(17) . . ?
C19E C17E C20E 108.5(14) . . ?
C13B C17E C20E 115.2(17) . . ?
C19E C17E C18E 106.5(14) . . ?
C13B C17E C18E 110.3(12) . . ?
C20E C17E C18E 105.4(13) . . ?
C13A C17 C18 115.3(12) . . ?
C13A C17 C19 111.9(14) . . ?
C18 C17 C19 107.1(13) . . ?
C13A C17 C20 108.9(14) . . ?
C18 C17 C20 106.3(12) . . ?
C19 C17 C20 106.9(11) . . ?
C1C' C7C' C9C' 109.9(14) . . ?
C1C' C7C' C1C 105.6(14) . . ?
C9C' C7C' C1C 105.3(11) . . ?
C1C' C7C' C8C' 107.4(12) . . ?
C9C' C7C' C8C' 110.3(11) . . ?
C1C C7C' C8C' 118.1(12) . . ?
C18' C17' C19' 108.6(12) . . ?
C18' C17' C20' 108.8(12) . . ?
C19' C17' C20' 107.8(13) . . ?
C18' C17' C13D 110.1(12) . . ?
C19' C17' C13D 105.6(12) . . ?
C20' C17' C13D 115.8(13) . . ?
C17' C18' H18M 109.5 . . ?
C17' C18' H18N 109.5 . . ?
H18M C18' H18N 109.5 . . ?
C17' C18' H18O 109.5 . . ?
H18M C18' H18O 109.5 . . ?
H18N C18' H18O 109.5 . . ?
C17' C19' H19M 109.5 . . ?
C17' C19' H19N 109.5 . . ?
H19M C19' H19N 109.5 . . ?
C17' C19' H19O 109.5 . . ?
H19M C19' H19O 109.5 . . ?
H19N C19' H19O 109.5 . . ?
C17' C20' H20J 109.5 . . ?
C17' C20' H20K 109.5 . . ?
H20J C20' H20K 109.5 . . ?
C17' C20' H20L 109.5 . . ?
H20J C20' H20L 109.5 . . ?
H20K C20' H20L 109.5 . . ?
C7C' C9C' H9C4 109.5 . . ?
C7C' C9C' H9C5 109.5 . . ?
H9C4 C9C' H9C5 109.5 . . ?
C7C' C9C' H9C6 109.5 . . ?
H9C4 C9C' H9C6 109.5 . . ?
H9C5 C9C' H9C6 109.5 . . ?
C7C' C1C' H1C1 109.5 . . ?
C7C' C1C' H1C2 109.5 . . ?
H1C1 C1C' H1C2 109.5 . . ?
C7C' C1C' H1C3 109.5 . . ?
H1C1 C1C' H1C3 109.5 . . ?
H1C2 C1C' H1C3 109.5 . . ?
C7C' C8C' H8C4 109.5 . . ?
C7C' C8C' H8C5 109.5 . . ?
H8C4 C8C' H8C5 109.5 . . ?
C7C' C8C' H8C6 109.5 . . ?
H8C4 C8C' H8C6 109.5 . . ?
H8C5 C8C' H8C6 109.5 . . ?
C17 C18 H18P 109.5 . . ?
C17 C18 H18Q 109.5 . . ?
H18P C18 H18Q 109.5 . . ?
C17 C18 H18R 109.5 . . ?
H18P C18 H18R 109.5 . . ?
H18Q C18 H18R 109.5 . . ?
C17 C19 H19P 109.5 . . ?
C17 C19 H19Q 109.5 . . ?
H19P C19 H19Q 109.5 . . ?
C17 C19 H19R 109.5 . . ?
H19P C19 H19R 109.5 . . ?
H19Q C19 H19R 109.5 . . ?
C17 C20 H20M 109.5 . . ?
C17 C20 H20N 109.5 . . ?
H20M C20 H20N 109.5 . . ?
C17 C20 H20O 109.5 . . ?
H20M C20 H20O 109.5 . . ?
H20N C20 H20O 109.5 . . ?
C7B C9B' H9B4 109.5 . . ?
C7B C9B' H9B5 109.5 . . ?
H9B4 C9B' H9B5 109.5 . . ?
C7B C9B' H9B6 109.5 . . ?
H9B4 C9B' H9B6 109.5 . . ?
H9B5 C9B' H9B6 109.5 . . ?
C7B C1B' H1B1 109.5 . . ?
C7B C1B' H1B2 109.5 . . ?
H1B1 C1B' H1B2 109.5 . . ?
C7B C1B' H1B3 109.5 . . ?
H1B1 C1B' H1B3 109.5 . . ?
H1B2 C1B' H1B3 109.5 . . ?
C17C C23' H23E 109.5 . . ?
C17C C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C17C C23' H23G 109.5 . . ?
H23E C23' H23G 109.5 . . ?
H23F C23' H23G 109.5 . . ?
C17C C24' H24A 109.5 . . ?
C17C C24' H24B 109.5 . . ?
H24A C24' H24B 109.5 . . ?
C17C C24' H24C 109.5 . . ?
H24A C24' H24C 109.5 . . ?
H24B C24' H24C 109.5 . . ?
C17C C25' H25E 109.5 . . ?
C17C C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C17C C25' H25G 109.5 . . ?
H25E C25' H25G 109.5 . . ?
H25F C25' H25G 109.5 . . ?
C17E C18E H18S 109.5 . . ?
C17E C18E H18T 109.5 . . ?
H18S C18E H18T 109.5 . . ?
C17E C18E H18U 109.5 . . ?
H18S C18E H18U 109.5 . . ?
H18T C18E H18U 109.5 . . ?
C17E C19E H19S 109.5 . . ?
C17E C19E H19T 109.5 . . ?
H19S C19E H19T 109.5 . . ?
C17E C19E H19U 109.5 . . ?
H19S C19E H19U 109.5 . . ?
H19T C19E H19U 109.5 . . ?
C17E C20E H20P 109.5 . . ?
C17E C20E H20Q 109.5 . . ?
H20P C20E H20Q 109.5 . . ?
C17E C20E H20R 109.5 . . ?
H20P C20E H20R 109.5 . . ?
H20Q C20E H20R 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A N2A 0.86 2.30 2.821(4) 119.2 . yes
N1A H1A N5A 0.86 2.44 2.947(4) 118.2 . yes
N1B H1B N2B 0.86 2.33 2.846(5) 118.7 . yes
N1B H1B N5B 0.86 2.41 2.919(4) 118.4 . yes
N1C H1C N2C 0.86 2.30 2.833(4) 119.8 . yes
N1C H1C N5C 0.86 2.44 2.944(4) 118.2 . yes
N1D H1D N2D 0.86 2.30 2.819(4) 118.6 . yes
N1D H1D N5D 0.86 2.45 2.945(4) 117.0 . yes
N3A H3A N2A 0.86 2.52 3.033(4) 119.2 . yes
N3A H3A N5A 0.86 2.39 2.903(4) 119.0 . yes
N3B H3B N2B 0.86 2.52 3.024(5) 118.4 . yes
N3B H3B N5B 0.86 2.39 2.921(4) 120.2 . yes
N3C H3C N2C 0.86 2.50 3.017(4) 119.8 . yes
N3C H3C N5C 0.86 2.38 2.910(4) 119.9 . yes
N3D H3D N2D 0.86 2.55 3.062(5) 118.7 . yes
N3D H3D N5D 0.86 2.36 2.907(4) 121.9 . yes
N4A H4A N5B 0.86 2.40 3.233(4) 163.6 . yes
N4B H4B N5A 0.86 2.13 2.970(4) 165.5 . yes
N4C H4C N5D 0.86 2.29 3.117(4) 161.5 . yes
N4D H4D N5C 0.86 2.31 3.132(4) 161.0 . yes

_refine_diff_density_max         0.193
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.042



