 
data_ncc_prism_colourless_1_5_1_5_1_5
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety           'C36 H37 N' 
_chemical_formula_sum
 'C36 H37 N' 
_chemical_formula_weight          483.67

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0311   0.0180
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_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                  10.1994(4) 
_cell_length_b                  13.3386(5) 
_cell_length_c                  19.9210(7) 
_cell_angle_alpha               90.0 
_cell_angle_beta                96.989(3) 
_cell_angle_gamma               90.0 
_cell_volume                    2690.0(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     100.0(1)
_cell_measurement_reflns_used   10922
_cell_measurement_theta_min     3.9944
_cell_measurement_theta_max     71.9464
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.194          
_exptl_crystal_F_000              1040
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.150
_exptl_absorpt_coefficient_mu     0.511
_shelx_estimated_absorpt_T_min    0.927
_shelx_estimated_absorpt_T_max    0.927
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min                   0.79857
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;  
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       100.0(1)
_diffrn_radiation_wavelength      1.54184
_diffrn_radiation_type            CuK\a
_diffrn_radiation_source 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator 'mirror'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.2974 
_diffrn_reflns_number             23209
_diffrn_reflns_av_unetI/netI      0.0263
_diffrn_reflns_av_R_equivalents   0.0365
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          3.998
_diffrn_reflns_theta_max          72.186
_diffrn_reflns_theta_full         67.684
_diffrn_measured_fraction_theta_max   0.986
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.986
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.986
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              5230
_reflns_number_gt                 4709
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.0913P)²+0.7216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          5230
_refine_ls_number_parameters      357
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0485
_refine_ls_R_factor_gt            0.0446
_refine_ls_wR_factor_ref          0.1299
_refine_ls_wR_factor_gt           0.1255
_refine_ls_goodness_of_fit_ref    0.951
_refine_ls_restrained_S_all       0.952
_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 0.44732(11) 0.79336(9) 0.20761(6) 0.0216(2) Uani 1 1 d . . . . .
C2 C 0.43579(11) 0.82337(9) 0.27428(6) 0.0217(2) Uani 1 1 d . . . . .
C3 C 0.38533(11) 0.91604(9) 0.30259(6) 0.0224(2) Uani 1 1 d . . . . .
C4 C 0.35766(12) 1.01161(9) 0.27557(6) 0.0244(3) Uani 1 1 d . . . . .
H4 H 0.3731(17) 1.0293(12) 0.2301(8) 0.029 Uiso 1 1 d . U . . .
C5 C 0.31018(13) 1.08515(9) 0.31603(6) 0.0277(3) Uani 1 1 d . . . . .
H5 H 0.288449 1.149535 0.297533 0.033 Uiso 1 1 calc R U . . .
C6 C 0.29418(13) 1.06561(10) 0.38310(6) 0.0292(3) Uani 1 1 d . . . . .
H6 H 0.256751 1.115056 0.409331 0.035 Uiso 1 1 calc R U . . .
C7 C 0.33316(12) 0.97326(10) 0.41183(6) 0.0263(3) Uani 1 1 d . . . . .
H7 H 0.327209 0.960697 0.458292 0.032 Uiso 1 1 calc R U . . .
C8 C 0.38073(11) 0.90003(9) 0.37165(6) 0.0227(2) Uani 1 1 d . . . . .
C9 C 0.44500(12) 0.80132(9) 0.39472(6) 0.0225(2) Uani 1 1 d . . . . .
C10 C 0.48080(11) 0.75808(9) 0.32781(6) 0.0211(2) Uani 1 1 d . . . . .
C11 C 0.55127(11) 0.67067(9) 0.31507(6) 0.0218(2) Uani 1 1 d . . . . .
C12 C 0.61438(12) 0.59107(9) 0.36034(6) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.61130(12) 0.56785(9) 0.42861(6) 0.0245(3) Uani 1 1 d D . . . .
H13 H 0.5626(15) 0.6064(12) 0.4565(8) 0.029 Uiso 1 1 d D U . . .
C14 C 0.68124(13) 0.48546(10) 0.45694(6) 0.0270(3) Uani 1 1 d . . . . .
H14 H 0.678072 0.469928 0.503247 0.032 Uiso 1 1 calc R U . . .
C15 C 0.75566(13) 0.42539(10) 0.41889(7) 0.0305(3) Uani 1 1 d . . . . .
H15 H 0.804328 0.370220 0.439186 0.037 Uiso 1 1 calc R U . . .
C16 C 0.75802(13) 0.44708(10) 0.35060(7) 0.0299(3) Uani 1 1 d . . . . .
H16 H 0.807995 0.406539 0.323858 0.036 Uiso 1 1 calc R U . . .
C17 C 0.68677(12) 0.52837(9) 0.32198(6) 0.0247(3) Uani 1 1 d . . . . .
C18 C 0.66959(12) 0.55852(9) 0.24827(6) 0.0239(3) Uani 1 1 d . . . . .
C19 C 0.57900(11) 0.64916(9) 0.24884(6) 0.0221(2) Uani 1 1 d . . . . .
C20 C 0.52553(11) 0.70896(9) 0.19424(6) 0.0219(2) Uani 1 1 d . . . . .
C21 C 0.52369(12) 0.70569(9) 0.12064(6) 0.0231(2) Uani 1 1 d . . . . .
C22 C 0.58067(12) 0.64439(10) 0.07440(6) 0.0263(3) Uani 1 1 d . . . . .
H22 H 0.639195 0.591784 0.090255 0.032 Uiso 1 1 calc R U . . .
C23 C 0.55063(13) 0.66147(11) 0.00548(6) 0.0298(3) Uani 1 1 d . . . . .
H23 H 0.587996 0.619421 -0.025652 0.036 Uiso 1 1 calc R U . . .
C24 C 0.46652(13) 0.73931(11) -0.01883(6) 0.0299(3) Uani 1 1 d . . . . .
H24 H 0.447317 0.749268 -0.066219 0.036 Uiso 1 1 calc R U . . .
C25 C 0.41084(13) 0.80201(10) 0.02494(6) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.354346 0.855511 0.008488 0.033 Uiso 1 1 calc R U . . .
C26 C 0.44037(12) 0.78419(9) 0.09449(6) 0.0242(3) Uani 1 1 d . . . . .
C27 C 0.34693(13) 0.73577(10) 0.42880(6) 0.0262(3) Uani 1 1 d D . . . .
H27A H 0.3928(15) 0.6842(10) 0.4531(7) 0.031 Uiso 1 1 d D U . . .
H27B H 0.3101(17) 0.7783(13) 0.4638(8) 0.031 Uiso 1 1 d . U . . .
C28 C 0.23435(14) 0.69252(11) 0.38049(7) 0.0338(3) Uani 1 1 d . . . . .
H28A H 0.186960 0.747037 0.355004 0.051 Uiso 1 1 calc R U . . .
H28B H 0.173471 0.656308 0.406266 0.051 Uiso 1 1 calc R U . . .
H28C H 0.269987 0.646306 0.349038 0.051 Uiso 1 1 calc R U . . .
C29 C 0.56854(12) 0.82479(9) 0.44573(6) 0.0242(3) Uani 1 1 d . . . . .
H29A H 0.539007 0.852721 0.487399 0.029 Uiso 1 1 calc R U . . .
H29B H 0.615528 0.761222 0.458039 0.029 Uiso 1 1 calc R U . . .
C30 C 0.66526(13) 0.89802(10) 0.41978(6) 0.0297(3) Uani 1 1 d . . . . .
H30A H 0.695032 0.871368 0.378369 0.045 Uiso 1 1 calc R U . . .
H30B H 0.741530 0.907108 0.454214 0.045 Uiso 1 1 calc R U . . .
H30C H 0.621459 0.962699 0.410043 0.045 Uiso 1 1 calc R U . . .
C31 C 0.60709(13) 0.46931(9) 0.20593(6) 0.0272(3) Uani 1 1 d . . . . .
H31A H 0.588385 0.490741 0.158148 0.033 Uiso 1 1 calc R U . . .
H31B H 0.672299 0.414091 0.207885 0.033 Uiso 1 1 calc R U . . .
C32 C 0.48028(14) 0.42944(11) 0.22895(8) 0.0349(3) Uani 1 1 d . . . . .
H32A H 0.499618 0.400385 0.274249 0.052 Uiso 1 1 calc R U . . .
H32B H 0.442599 0.377784 0.197319 0.052 Uiso 1 1 calc R U . . .
H32C H 0.416888 0.484432 0.230110 0.052 Uiso 1 1 calc R U . . .
C33 C 0.80406(12) 0.58719(10) 0.22489(6) 0.0274(3) Uani 1 1 d . . . . .
H33A H 0.861502 0.527125 0.227865 0.033 Uiso 1 1 calc R U . . .
H33B H 0.789049 0.607791 0.176831 0.033 Uiso 1 1 calc R U . . .
C34 C 0.87606(15) 0.67139(11) 0.26588(8) 0.0379(3) Uani 1 1 d . . . . .
H34A H 0.821904 0.732270 0.261481 0.057 Uiso 1 1 calc R U . . .
H34B H 0.960730 0.684386 0.248970 0.057 Uiso 1 1 calc R U . . .
H34C H 0.891857 0.651670 0.313564 0.057 Uiso 1 1 calc R U . . .
C35 C 0.27303(13) 0.89742(10) 0.13542(6) 0.0271(3) Uani 1 1 d . . . . .
H35A H 0.2865(17) 0.9532(13) 0.1043(8) 0.033 Uiso 1 1 d . U . . .
H35B H 0.2579(17) 0.9272(13) 0.1785(9) 0.033 Uiso 1 1 d . U . . .
C36 C 0.15072(13) 0.83841(10) 0.10823(6) 0.0298(3) Uani 1 1 d . . . . .
H36A H 0.166266 0.804287 0.066363 0.045 Uiso 1 1 calc R U . . .
H36B H 0.075601 0.884252 0.098955 0.045 Uiso 1 1 calc R U . . .
H36C H 0.131329 0.788608 0.141804 0.045 Uiso 1 1 calc R U . . .
N1 N 0.39406(10) 0.83720(8) 0.14675(5) 0.0241(2) 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 N1 1.3953(14) . ?
C1 C2 1.4059(16) . ?
C1 C20 1.4236(17) . ?
C2 C10 1.4097(16) . ?
C2 C3 1.4770(16) . ?
C3 C4 1.3991(17) . ?
C3 C8 1.3991(16) . ?
C4 C5 1.3936(17) . ?
C4 H4 0.968(16) . ?
C5 C6 1.3907(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.3955(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.3875(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.5169(16) . ?
C9 C10 1.5371(15) . ?
C9 C27 1.5465(16) . ?
C9 C29 1.5511(16) . ?
C10 C11 1.4089(17) . ?
C11 C19 1.4123(16) . ?
C11 C12 1.4879(16) . ?
C12 C13 1.3992(16) . ?
C12 C17 1.4024(17) . ?
C13 C14 1.3918(18) . ?
C13 H13 0.942(13) . ?
C14 C15 1.3904(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3941(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3885(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.5121(16) . ?
C18 C19 1.5225(16) . ?
C18 C33 1.5493(17) . ?
C18 C31 1.5501(16) . ?
C19 C20 1.4044(16) . ?
C20 C21 1.4650(15) . ?
C21 C26 1.4078(17) . ?
C21 C22 1.4091(17) . ?
C22 C23 1.3888(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.3797(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.4021(16) . ?
C25 H25 0.9500 . ?
C26 N1 1.3884(16) . ?
C27 C28 1.5192(18) . ?
C27 H27A 0.933(9) . ?
C27 H27B 1.006(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5228(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.5201(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.5237(18) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N1 1.4669(16) . ?
C35 C36 1.5179(18) . ?
C35 H35A 0.989(17) . ?
C35 H35B 0.975(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1 C1 C2 129.29(11) . . ?
N1 C1 C20 109.65(10) . . ?
C2 C1 C20 121.02(10) . . ?
C1 C2 C10 118.81(11) . . ?
C1 C2 C3 132.24(11) . . ?
C10 C2 C3 108.94(10) . . ?
C4 C3 C8 119.22(11) . . ?
C4 C3 C2 132.76(11) . . ?
C8 C3 C2 107.64(10) . . ?
C5 C4 C3 119.13(11) . . ?
C5 C4 H4 118.6(10) . . ?
C3 C4 H4 122.3(10) . . ?
C6 C5 C4 120.92(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.91(11) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.14(11) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C3 121.08(11) . . ?
C7 C8 C9 127.22(10) . . ?
C3 C8 C9 111.43(10) . . ?
C8 C9 C10 101.68(9) . . ?
C8 C9 C27 110.19(10) . . ?
C10 C9 C27 113.80(10) . . ?
C8 C9 C29 108.04(10) . . ?
C10 C9 C29 112.58(10) . . ?
C27 C9 C29 110.10(9) . . ?
C11 C10 C2 120.07(10) . . ?
C11 C10 C9 130.34(10) . . ?
C2 C10 C9 109.55(10) . . ?
C10 C11 C19 120.08(10) . . ?
C10 C11 C12 132.36(10) . . ?
C19 C11 C12 107.48(10) . . ?
C13 C12 C17 118.28(11) . . ?
C13 C12 C11 133.47(11) . . ?
C17 C12 C11 108.22(10) . . ?
C14 C13 C12 119.85(11) . . ?
C14 C13 H13 118.3(10) . . ?
C12 C13 H13 121.9(10) . . ?
C15 C14 C13 121.38(11) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 119.23(12) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.50(12) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 121.71(11) . . ?
C16 C17 C18 126.83(11) . . ?
C12 C17 C18 111.38(10) . . ?
C17 C18 C19 101.68(9) . . ?
C17 C18 C33 110.85(10) . . ?
C19 C18 C33 111.50(10) . . ?
C17 C18 C31 108.40(10) . . ?
C19 C18 C31 113.83(10) . . ?
C33 C18 C31 110.25(10) . . ?
C20 C19 C11 120.35(11) . . ?
C20 C19 C18 128.59(10) . . ?
C11 C19 C18 111.05(10) . . ?
C19 C20 C1 118.53(10) . . ?
C19 C20 C21 135.63(11) . . ?
C1 C20 C21 105.78(10) . . ?
C26 C21 C22 117.91(11) . . ?
C26 C21 C20 106.37(10) . . ?
C22 C21 C20 135.71(11) . . ?
C23 C22 C21 119.50(12) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.16(12) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.98(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 117.81(12) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
N1 C26 C25 127.10(12) . . ?
N1 C26 C21 110.27(10) . . ?
C25 C26 C21 122.62(12) . . ?
C28 C27 C9 114.58(10) . . ?
C28 C27 H27A 109.9(10) . . ?
C9 C27 H27A 109.5(11) . . ?
C28 C27 H27B 109.6(10) . . ?
C9 C27 H27B 107.6(10) . . ?
H27A C27 H27B 105.2(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C9 114.52(10) . . ?
C30 C29 H29A 108.6 . . ?
C9 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C9 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C18 114.39(10) . . ?
C32 C31 H31A 108.7 . . ?
C18 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C18 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C18 114.02(10) . . ?
C34 C33 H33A 108.7 . . ?
C18 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C18 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C35 C36 114.24(10) . . ?
N1 C35 H35A 109.2(10) . . ?
C36 C35 H35A 109.7(10) . . ?
N1 C35 H35B 107.9(10) . . ?
C36 C35 H35B 108.3(10) . . ?
H35A C35 H35B 107.1(14) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 N1 C1 107.85(10) . . ?
C26 N1 C35 121.35(10) . . ?
C1 N1 C35 126.46(10) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
N1 C1 C2 C10 169.89(11) . . . . ?
C20 C1 C2 C10 -12.37(17) . . . . ?
N1 C1 C2 C3 -11.5(2) . . . . ?
C20 C1 C2 C3 166.20(12) . . . . ?
C1 C2 C3 C4 -15.3(2) . . . . ?
C10 C2 C3 C4 163.37(13) . . . . ?
C1 C2 C3 C8 172.16(12) . . . . ?
C10 C2 C3 C8 -9.17(13) . . . . ?
C8 C3 C4 C5 -7.99(17) . . . . ?
C2 C3 C4 C5 -179.84(12) . . . . ?
C3 C4 C5 C6 2.06(19) . . . . ?
C4 C5 C6 C7 3.8(2) . . . . ?
C5 C6 C7 C8 -3.57(19) . . . . ?
C6 C7 C8 C3 -2.48(18) . . . . ?
C6 C7 C8 C9 170.94(12) . . . . ?
C4 C3 C8 C7 8.30(18) . . . . ?
C2 C3 C8 C7 -177.97(11) . . . . ?
C4 C3 C8 C9 -166.07(11) . . . . ?
C2 C3 C8 C9 7.66(13) . . . . ?
C7 C8 C9 C10 -177.31(12) . . . . ?
C3 C8 C9 C10 -3.36(13) . . . . ?
C7 C8 C9 C27 61.69(16) . . . . ?
C3 C8 C9 C27 -124.36(11) . . . . ?
C7 C8 C9 C29 -58.63(15) . . . . ?
C3 C8 C9 C29 115.31(11) . . . . ?
C1 C2 C10 C11 8.13(17) . . . . ?
C3 C2 C10 C11 -170.75(11) . . . . ?
C1 C2 C10 C9 -174.05(10) . . . . ?
C3 C2 C10 C9 7.07(13) . . . . ?
C8 C9 C10 C11 175.09(12) . . . . ?
C27 C9 C10 C11 -66.47(16) . . . . ?
C29 C9 C10 C11 59.71(16) . . . . ?
C8 C9 C10 C2 -2.44(12) . . . . ?
C27 C9 C10 C2 116.01(11) . . . . ?
C29 C9 C10 C2 -117.82(11) . . . . ?
C2 C10 C11 C19 1.11(17) . . . . ?
C9 C10 C11 C19 -176.19(11) . . . . ?
C2 C10 C11 C12 177.38(12) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 10.0(2) . . . . ?
C19 C11 C12 C13 -173.36(13) . . . . ?
C10 C11 C12 C17 -172.07(13) . . . . ?
C19 C11 C12 C17 4.55(13) . . . . ?
C17 C12 C13 C14 1.29(18) . . . . ?
C11 C12 C13 C14 179.03(12) . . . . ?
C12 C13 C14 C15 0.47(19) . . . . ?
C13 C14 C15 C16 -1.3(2) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C16 C17 C12 1.5(2) . . . . ?
C15 C16 C17 C18 -175.16(12) . . . . ?
C13 C12 C17 C16 -2.27(19) . . . . ?
C11 C12 C17 C16 179.46(12) . . . . ?
C13 C12 C17 C18 174.83(10) . . . . ?
C11 C12 C17 C18 -3.45(14) . . . . ?
C16 C17 C18 C19 177.98(12) . . . . ?
C12 C17 C18 C19 1.07(13) . . . . ?
C16 C17 C18 C33 -63.38(16) . . . . ?
C12 C17 C18 C33 119.71(11) . . . . ?
C16 C17 C18 C31 57.75(16) . . . . ?
C12 C17 C18 C31 -119.16(11) . . . . ?
C10 C11 C19 C20 -6.40(17) . . . . ?
C12 C11 C19 C20 176.49(11) . . . . ?
C10 C11 C19 C18 173.17(11) . . . . ?
C12 C11 C19 C18 -3.94(13) . . . . ?
C17 C18 C19 C20 -178.61(12) . . . . ?
C33 C18 C19 C20 63.23(16) . . . . ?
C31 C18 C19 C20 -62.26(16) . . . . ?
C17 C18 C19 C11 1.86(13) . . . . ?
C33 C18 C19 C11 -116.30(11) . . . . ?
C31 C18 C19 C11 118.20(11) . . . . ?
C11 C19 C20 C1 2.29(17) . . . . ?
C18 C19 C20 C1 -177.20(11) . . . . ?
C11 C19 C20 C21 -174.42(12) . . . . ?
C18 C19 C20 C21 6.1(2) . . . . ?
N1 C1 C20 C19 -174.68(10) . . . . ?
C2 C1 C20 C19 7.17(17) . . . . ?
N1 C1 C20 C21 2.93(13) . . . . ?
C2 C1 C20 C21 -175.21(10) . . . . ?
C19 C20 C21 C26 174.19(13) . . . . ?
C1 C20 C21 C26 -2.81(13) . . . . ?
C19 C20 C21 C22 -4.3(2) . . . . ?
C1 C20 C21 C22 178.74(13) . . . . ?
C26 C21 C22 C23 -1.62(18) . . . . ?
C20 C21 C22 C23 176.70(13) . . . . ?
C21 C22 C23 C24 1.00(19) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 -0.72(19) . . . . ?
C24 C25 C26 N1 -179.25(12) . . . . ?
C24 C25 C26 C21 0.03(19) . . . . ?
C22 C21 C26 N1 -179.48(10) . . . . ?
C20 C21 C26 N1 1.74(13) . . . . ?
C22 C21 C26 C25 1.13(18) . . . . ?
C20 C21 C26 C25 -177.64(11) . . . . ?
C8 C9 C27 C28 71.48(13) . . . . ?
C10 C9 C27 C28 -41.97(15) . . . . ?
C29 C9 C27 C28 -169.44(11) . . . . ?
C8 C9 C29 C30 -53.52(13) . . . . ?
C10 C9 C29 C30 57.96(14) . . . . ?
C27 C9 C29 C30 -173.90(10) . . . . ?
C17 C18 C31 C32 53.47(14) . . . . ?
C19 C18 C31 C32 -58.88(14) . . . . ?
C33 C18 C31 C32 174.97(11) . . . . ?
C17 C18 C33 C34 -57.34(14) . . . . ?
C19 C18 C33 C34 55.17(14) . . . . ?
C31 C18 C33 C34 -177.38(11) . . . . ?
C25 C26 N1 C1 179.41(12) . . . . ?
C21 C26 N1 C1 0.05(14) . . . . ?
C25 C26 N1 C35 21.39(19) . . . . ?
C21 C26 N1 C35 -157.96(11) . . . . ?
C2 C1 N1 C26 176.03(12) . . . . ?
C20 C1 N1 C26 -1.92(13) . . . . ?
C2 C1 N1 C35 -27.39(19) . . . . ?
C20 C1 N1 C35 154.67(11) . . . . ?
C36 C35 N1 C26 58.63(15) . . . . ?
C36 C35 N1 C1 -95.07(14) . . . . ?
 
_refine_diff_density_max    0.276
_refine_diff_density_min   -0.233
_refine_diff_density_rms    0.044



