# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_jvr170926Si1a
_database_code_depnum_ccdc_archive 'CCDC 2087573'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 N Si2'
_chemical_formula_weight         583.94

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'
Si Si 0.2541 0.3302 '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                   9.3294(5)
_cell_length_b                   10.4494(6)
_cell_length_c                   18.6129(10)
_cell_angle_alpha                78.955(2)
_cell_angle_beta                 84.572(2)
_cell_angle_gamma                69.270(2)
_cell_volume                     1664.89(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18789
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3518
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.896
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            18789
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         72.492
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.955
_reflns_number_total             6207
_reflns_number_gt                5223
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0437P)²+28.5468P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0105(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6207
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1341
_refine_ls_wR_factor_ref         0.3715
_refine_ls_wR_factor_gt          0.3657
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.005
_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
Si1 Si 0.1409(2) 0.2015(2) 0.76911(12) 0.0224(6) Uani 1 1 d . . . . .
N1 N 0.2859(7) 0.2635(6) 0.7852(3) 0.0203(13) Uani 1 1 d . . . . .
C1 C 0.3009(8) 0.3889(7) 0.7414(4) 0.0165(14) Uani 1 1 d . . . . .
Si2 Si 0.4236(3) 0.1800(2) 0.85230(12) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.2382(8) 0.5178(8) 0.7673(4) 0.0199(15) Uani 1 1 d . . . . .
C3 C 0.2705(9) 0.6324(8) 0.7288(4) 0.0239(16) Uani 1 1 d . . . . .
H3 H 0.2278 0.7181 0.7464 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3620(9) 0.6273(8) 0.6660(4) 0.0219(16) Uani 1 1 d . . . . .
C5 C 0.4208(9) 0.5015(8) 0.6399(4) 0.0214(15) Uani 1 1 d . . . . .
H5 H 0.4843 0.4962 0.5968 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3894(8) 0.3832(8) 0.6751(4) 0.0196(15) Uani 1 1 d . . . . .
C7 C 0.1362(8) 0.5309(8) 0.8369(4) 0.0209(15) Uani 1 1 d . . . . .
H7 H 0.1672 0.4364 0.8677 0.025 Uiso 1 1 calc R U . . .
C9 C -0.1259(9) 0.5244(8) 0.8748(5) 0.0265(17) Uani 1 1 d . . . . .
H9 H -0.0827 0.4680 0.9193 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0330(9) 0.5704(8) 0.8210(4) 0.0225(16) Uani 1 1 d . . . . .
C10 C -0.2830(10) 0.5609(10) 0.8638(5) 0.036(2) Uani 1 1 d . . . . .
H10 H -0.3450 0.5286 0.9011 0.043 Uiso 1 1 calc R U . . .
C11 C -0.3489(10) 0.6421(11) 0.8005(5) 0.038(2) Uani 1 1 d . . . . .
H11 H -0.4548 0.6648 0.7927 0.046 Uiso 1 1 calc R U . . .
C13 C -0.1007(9) 0.6543(9) 0.7578(4) 0.0271(17) Uani 1 1 d . . . . .
H13 H -0.0393 0.6877 0.7207 0.032 Uiso 1 1 calc R U . . .
C12 C -0.2545(10) 0.6907(11) 0.7474(6) 0.040(2) Uani 1 1 d . . . . .
H12 H -0.2979 0.7498 0.7036 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1628(9) 0.6271(8) 0.8827(4) 0.0237(16) Uani 1 1 d . . . . .
C15 C 0.0431(10) 0.7406(9) 0.9030(5) 0.0297(18) Uani 1 1 d . . . . .
H15 H -0.0571 0.7627 0.8861 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0697(11) 0.8213(10) 0.9479(5) 0.036(2) Uani 1 1 d . . . . .
H16 H -0.0124 0.8986 0.9611 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4460(8) 0.2520(7) 0.6412(4) 0.0194(15) Uani 1 1 d . . . . .
H20 H 0.4274 0.1772 0.6792 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3056(9) 0.5992(9) 0.9087(5) 0.0302(19) Uani 1 1 d . . . . .
H19 H 0.3886 0.5223 0.8956 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3323(11) 0.6800(11) 0.9536(5) 0.037(2) Uani 1 1 d . . . . .
H18 H 0.4326 0.6583 0.9704 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2153(11) 0.7899(10) 0.9737(5) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.2329 0.8446 1.0049 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3533(9) 0.2634(9) 0.5735(4) 0.0250(17) Uani 1 1 d . . . . .
C22 C 0.3634(9) 0.1392(9) 0.5523(4) 0.0264(17) Uani 1 1 d . . . . .
H22 H 0.4257 0.0533 0.5789 0.032 Uiso 1 1 calc R U . . .
C23 C 0.2829(11) 0.1395(12) 0.4924(5) 0.039(2) Uani 1 1 d . . . . .
H23 H 0.2904 0.0546 0.4783 0.046 Uiso 1 1 calc R U . . .
C24 C 0.1928(10) 0.2643(12) 0.4541(5) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.1362 0.2653 0.4141 0.047 Uiso 1 1 calc R U . . .
C25 C 0.1839(11) 0.3897(12) 0.4737(5) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.1249 0.4756 0.4459 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2622(10) 0.3874(10) 0.5342(5) 0.0318(19) Uani 1 1 d . . . . .
H26 H 0.2530 0.4723 0.5487 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6158(9) 0.1990(8) 0.6203(4) 0.0215(16) Uani 1 1 d . . . . .
C28 C 0.7130(10) 0.0825(8) 0.6630(5) 0.0281(17) Uani 1 1 d . . . . .
H28 H 0.6725 0.0394 0.7057 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8678(10) 0.0269(10) 0.6450(5) 0.037(2) Uani 1 1 d . . . . .
H29 H 0.9315 -0.0534 0.6752 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9294(10) 0.0876(10) 0.5838(6) 0.039(2) Uani 1 1 d . . . . .
H30 H 1.0353 0.0501 0.5712 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8337(10) 0.2050(10) 0.5407(5) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.8742 0.2489 0.4983 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4000(10) 0.7525(8) 0.6262(5) 0.0292(18) Uani 1 1 d . . . . .
H33A H 0.4868 0.7227 0.5919 0.044 Uiso 1 1 calc R U . . .
H33B H 0.4271 0.7976 0.6619 0.044 Uiso 1 1 calc R U . . .
H33C H 0.3108 0.8183 0.5992 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0081(10) 0.3279(10) 0.7001(5) 0.035(2) Uani 1 1 d . . . . .
H34A H 0.0672 0.3610 0.6591 0.052 Uiso 1 1 calc R U . . .
H34B H -0.0591 0.4066 0.7224 0.052 Uiso 1 1 calc R U . . .
H34C H -0.0542 0.2829 0.6821 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2191(11) 0.0311(9) 0.7366(6) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.1433 -0.0158 0.7465 0.055 Uiso 1 1 calc R U . . .
H35B H 0.3133 -0.0269 0.7623 0.055 Uiso 1 1 calc R U . . .
H35C H 0.2419 0.0464 0.6838 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0354(11) 0.1673(10) 0.8572(5) 0.038(2) Uani 1 1 d . . . . .
H36A H -0.0192 0.2551 0.8748 0.057 Uiso 1 1 calc R U . . .
H36B H 0.1085 0.1045 0.8937 0.057 Uiso 1 1 calc R U . . .
H36C H -0.0385 0.1246 0.8491 0.057 Uiso 1 1 calc R U . . .
C37 C 0.4956(12) -0.0125(9) 0.8561(5) 0.041(2) Uani 1 1 d . . . . .
H37A H 0.4141 -0.0493 0.8758 0.061 Uiso 1 1 calc R U . . .
H37B H 0.5841 -0.0553 0.8878 0.061 Uiso 1 1 calc R U . . .
H37C H 0.5262 -0.0337 0.8067 0.061 Uiso 1 1 calc R U . . .
C38 C 0.5887(10) 0.2431(11) 0.8315(5) 0.035(2) Uani 1 1 d . . . . .
H38A H 0.6420 0.2132 0.7864 0.053 Uiso 1 1 calc R U . . .
H38B H 0.6597 0.2045 0.8721 0.053 Uiso 1 1 calc R U . . .
H38C H 0.5513 0.3447 0.8250 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3507(12) 0.2086(11) 0.9479(5) 0.042(2) Uani 1 1 d . . . . .
H39A H 0.3348 0.3045 0.9526 0.062 Uiso 1 1 calc R U . . .
H39B H 0.4260 0.1446 0.9833 0.062 Uiso 1 1 calc R U . . .
H39C H 0.2534 0.1915 0.9575 0.062 Uiso 1 1 calc R U . . .
C32 C 0.6809(10) 0.2575(9) 0.5591(4) 0.0279(18) Uani 1 1 d . . . . .
H32 H 0.6173 0.3372 0.5286 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.764(6) . ?
Si1 C34 1.850(10) . ?
Si1 C35 1.866(9) . ?
Si1 C36 1.871(9) . ?
N1 C1 1.449(9) . ?
N1 Si2 1.750(7) . ?
C1 C6 1.417(10) . ?
C1 C2 1.424(10) . ?
Si2 C38 1.861(9) . ?
Si2 C37 1.871(9) . ?
Si2 C39 1.884(9) . ?
C2 C3 1.387(11) . ?
C2 C7 1.531(9) . ?
C3 C4 1.378(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C4 C33 1.514(11) . ?
C5 C6 1.398(11) . ?
C5 H5 0.9500 . ?
C6 C20 1.521(10) . ?
C7 C8 1.527(10) . ?
C7 C14 1.530(10) . ?
C7 H7 1.0000 . ?
C9 C8 1.390(11) . ?
C9 C10 1.403(12) . ?
C9 H9 0.9500 . ?
C8 C13 1.380(12) . ?
C10 C11 1.368(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(13) . ?
C11 H11 0.9500 . ?
C13 C12 1.371(12) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.374(12) . ?
C14 C15 1.397(11) . ?
C15 C16 1.388(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.389(14) . ?
C16 H16 0.9500 . ?
C20 C27 1.521(10) . ?
C20 C21 1.558(11) . ?
C20 H20 1.0000 . ?
C19 C18 1.390(12) . ?
C19 H19 0.9500 . ?
C18 C17 1.360(14) . ?
C18 H18 0.9500 . ?
C17 H17 0.9500 . ?
C21 C26 1.382(12) . ?
C21 C22 1.397(11) . ?
C22 C23 1.402(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(13) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.380(11) . ?
C27 C28 1.386(11) . ?
C28 C29 1.387(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(11) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32 0.9500 . ?

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 Si1 C34 110.5(4) . . ?
N1 Si1 C35 112.7(4) . . ?
C34 Si1 C35 108.4(4) . . ?
N1 Si1 C36 109.5(4) . . ?
C34 Si1 C36 110.9(5) . . ?
C35 Si1 C36 104.9(4) . . ?
C1 N1 Si2 114.7(5) . . ?
C1 N1 Si1 121.3(5) . . ?
Si2 N1 Si1 124.0(4) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 N1 120.5(6) . . ?
C2 C1 N1 120.5(6) . . ?
N1 Si2 C38 109.8(4) . . ?
N1 Si2 C37 111.1(4) . . ?
C38 Si2 C37 108.7(5) . . ?
N1 Si2 C39 114.0(4) . . ?
C38 Si2 C39 107.4(4) . . ?
C37 Si2 C39 105.6(4) . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 C7 120.0(6) . . ?
C1 C2 C7 120.8(6) . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 117.8(7) . . ?
C3 C4 C33 121.9(7) . . ?
C5 C4 C33 120.3(7) . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.0(7) . . ?
C5 C6 C20 120.1(6) . . ?
C1 C6 C20 120.9(6) . . ?
C8 C7 C14 112.1(6) . . ?
C8 C7 C2 112.3(6) . . ?
C14 C7 C2 112.7(6) . . ?
C8 C7 H7 106.4 . . ?
C14 C7 H7 106.4 . . ?
C2 C7 H7 106.4 . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C13 C8 C9 118.0(7) . . ?
C13 C8 C7 123.9(7) . . ?
C9 C8 C7 118.0(7) . . ?
C11 C10 C9 121.3(8) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 117.7(8) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C12 C13 C8 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C13 C12 C11 121.0(9) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C19 C14 C15 117.6(7) . . ?
C19 C14 C7 120.4(7) . . ?
C15 C14 C7 121.9(7) . . ?
C16 C15 C14 120.4(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.6(8) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C6 C20 C27 116.2(6) . . ?
C6 C20 C21 112.9(6) . . ?
C27 C20 C21 108.3(6) . . ?
C6 C20 H20 106.2 . . ?
C27 C20 H20 106.2 . . ?
C21 C20 H20 106.2 . . ?
C14 C19 C18 121.9(8) . . ?
C14 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C17 C18 C19 120.3(9) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C17 C16 119.1(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C26 C21 C22 118.8(8) . . ?
C26 C21 C20 124.2(7) . . ?
C22 C21 C20 117.0(7) . . ?
C21 C22 C23 120.9(9) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.6(9) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.4(10) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C21 C26 C25 121.1(9) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C27 C28 116.6(7) . . ?
C32 C27 C20 124.0(7) . . ?
C28 C27 C20 119.4(7) . . ?
C27 C28 C29 121.7(8) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 120.3(9) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 118.7(8) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C32 C31 C30 120.1(8) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C31 C32 C27 122.6(8) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.138

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jvr180423N1
_database_code_depnum_ccdc_archive 'CCDC 2087575'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 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         'C41 H35 N'
_chemical_formula_sum            'C41 H35 N'
_chemical_formula_weight         541.70

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                   12.889(3)
_cell_length_b                   16.963(4)
_cell_length_c                   13.963(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.517(9)
_cell_angle_gamma                90
_cell_volume                     3019.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    46616
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.311
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.926
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            46616
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.329
_diffrn_reflns_theta_max         27.557
_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             6975
_reflns_number_gt                4208
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0458P)²+0.9146P] 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         6975
_refine_ls_number_parameters     381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1068
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
N1 N 0.37080(11) 0.50505(8) 0.56777(10) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.31054(13) 0.56279(10) 0.51100(13) 0.0176(4) Uani 1 1 d . . . . .
C2 C 0.25639(14) 0.54260(10) 0.41949(13) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.20422(14) 0.60134(11) 0.36214(13) 0.0212(4) Uani 1 1 d . . . . .
H3 H 0.166505 0.587665 0.300701 0.025 Uiso 1 1 calc R U . . .
C4 C 0.20550(14) 0.67958(11) 0.39189(14) 0.0221(4) Uani 1 1 d . . . . .
C5 C 0.26212(14) 0.69828(11) 0.48134(13) 0.0201(4) Uani 1 1 d . . . . .
H5 H 0.264449 0.751594 0.502378 0.024 Uiso 1 1 calc R U . . .
C9 C 0.38519(17) 0.60811(11) 0.80371(14) 0.0299(5) Uani 1 1 d . . . . .
H9 H 0.457264 0.596070 0.804312 0.036 Uiso 1 1 calc R U . . .
C8 C 0.33010(15) 0.64709(11) 0.72445(13) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.38386(14) 0.66309(10) 0.63655(12) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.445112 0.626307 0.642572 0.022 Uiso 1 1 calc R U . . .
C6 C 0.31552(13) 0.64146(11) 0.54114(13) 0.0182(4) Uani 1 1 d . . . . .
C10 C 0.3367(2) 0.58669(13) 0.88141(16) 0.0416(6) Uani 1 1 d . . . . .
H10 H 0.375451 0.559737 0.934740 0.050 Uiso 1 1 calc R U . . .
C11 C 0.2324(2) 0.60419(13) 0.88217(17) 0.0459(6) Uani 1 1 d . . . . .
H11 H 0.198558 0.588125 0.934962 0.055 Uiso 1 1 calc R U . . .
C12 C 0.17738(19) 0.64523(13) 0.80559(17) 0.0406(6) Uani 1 1 d . . . . .
H12 H 0.106165 0.659142 0.806653 0.049 Uiso 1 1 calc R U . . .
C13 C 0.22603(16) 0.66618(12) 0.72708(15) 0.0288(5) Uani 1 1 d . . . . .
H13 H 0.187467 0.694000 0.674403 0.035 Uiso 1 1 calc R U . . .
C14 C 0.42984(14) 0.74550(11) 0.63289(13) 0.0199(4) Uani 1 1 d . . . . .
C15 C 0.39340(15) 0.81099(11) 0.67652(15) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.336197 0.806030 0.711889 0.033 Uiso 1 1 calc R U . . .
C16 C 0.44020(17) 0.88412(12) 0.66880(16) 0.0347(5) Uani 1 1 d . . . . .
H16 H 0.414064 0.928837 0.698520 0.042 Uiso 1 1 calc R U . . .
C17 C 0.52342(17) 0.89265(13) 0.61900(15) 0.0360(5) Uani 1 1 d . . . . .
H17 H 0.555062 0.942792 0.614179 0.043 Uiso 1 1 calc R U . . .
C18 C 0.56048(17) 0.82758(14) 0.57609(16) 0.0378(6) Uani 1 1 d . . . . .
H18 H 0.618564 0.832573 0.541841 0.045 Uiso 1 1 calc R U . . .
C19 C 0.51370(16) 0.75525(12) 0.58261(15) 0.0302(5) Uani 1 1 d . . . . .
H19 H 0.539613 0.710978 0.551852 0.036 Uiso 1 1 calc R U . . .
C20 C 0.25849(14) 0.45706(10) 0.38553(13) 0.0211(4) Uani 1 1 d . . . . .
H20 H 0.330029 0.436644 0.411096 0.025 Uiso 1 1 calc R U . . .
C21 C 0.18189(14) 0.40653(10) 0.43161(13) 0.0204(4) Uani 1 1 d . . . . .
C35 C 0.40328(14) 0.40716(10) 0.68899(13) 0.0221(4) Uani 1 1 d . . . . .
C34 C 0.33321(14) 0.46639(10) 0.63337(13) 0.0198(4) Uani 1 1 d . . . . .
C33 C 0.15280(16) 0.74266(11) 0.32578(15) 0.0308(5) Uani 1 1 d . . . . .
H33A H 0.197380 0.756169 0.277106 0.046 Uiso 1 1 calc R U . . .
H33B H 0.141754 0.789632 0.363864 0.046 Uiso 1 1 calc R U . . .
H33C H 0.084992 0.723172 0.293402 0.046 Uiso 1 1 calc R U . . .
C32 C 0.16446(17) 0.41117(12) 0.22002(15) 0.0312(5) Uani 1 1 d . . . . .
H32 H 0.110545 0.388302 0.250517 0.037 Uiso 1 1 calc R U . . .
C31 C 0.15948(19) 0.40576(13) 0.11989(16) 0.0400(6) Uani 1 1 d . . . . .
H31 H 0.102532 0.378874 0.082801 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2360(2) 0.43888(13) 0.07449(16) 0.0438(6) Uani 1 1 d . . . . .
H30 H 0.231893 0.435598 0.006112 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3189(2) 0.47697(14) 0.12886(16) 0.0457(6) Uani 1 1 d . . . . .
H29 H 0.372301 0.500014 0.097902 0.055 Uiso 1 1 calc R U . . .
C28 C 0.32462(18) 0.48183(13) 0.22833(15) 0.0370(5) Uani 1 1 d . . . . .
H28 H 0.382655 0.507764 0.265058 0.044 Uiso 1 1 calc R U . . .
C27 C 0.24718(15) 0.44951(11) 0.27549(14) 0.0245(4) Uani 1 1 d . . . . .
C26 C 0.21624(15) 0.33728(11) 0.47868(15) 0.0269(5) Uani 1 1 d . . . . .
H26 H 0.286736 0.320723 0.479250 0.032 Uiso 1 1 calc R U . . .
C25 C 0.14932(17) 0.29188(12) 0.52487(16) 0.0330(5) Uani 1 1 d . . . . .
H25 H 0.174469 0.245106 0.557842 0.040 Uiso 1 1 calc R U . . .
C24 C 0.04670(17) 0.31433(12) 0.52312(16) 0.0339(5) Uani 1 1 d . . . . .
H24 H 0.000786 0.283253 0.554881 0.041 Uiso 1 1 calc R U . . .
C23 C 0.01060(16) 0.38233(12) 0.47495(15) 0.0318(5) Uani 1 1 d . . . . .
H23 H -0.060597 0.397680 0.472726 0.038 Uiso 1 1 calc R U . . .
C22 C 0.07785(15) 0.42811(11) 0.42996(14) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.052448 0.475022 0.397448 0.032 Uiso 1 1 calc R U . . .
C36 C 0.48289(15) 0.37194(11) 0.64752(15) 0.0274(5) Uani 1 1 d . . . . .
H36 H 0.492952 0.386170 0.583738 0.033 Uiso 1 1 calc R U . . .
C37 C 0.54788(16) 0.31628(13) 0.69796(17) 0.0368(5) Uani 1 1 d . . . . .
H37 H 0.600718 0.291304 0.668026 0.044 Uiso 1 1 calc R U . . .
C38 C 0.53600(18) 0.29707(13) 0.79154(18) 0.0433(6) Uani 1 1 d . . . . .
H38 H 0.581670 0.259754 0.826680 0.052 Uiso 1 1 calc R U . . .
C39 C 0.45783(19) 0.33202(13) 0.83418(17) 0.0418(6) Uani 1 1 d . . . . .
H39 H 0.450001 0.319066 0.898918 0.050 Uiso 1 1 calc R U . . .
C40 C 0.39065(17) 0.38600(12) 0.78281(15) 0.0323(5) Uani 1 1 d . . . . .
H40 H 0.335573 0.408726 0.811867 0.039 Uiso 1 1 calc R U . . .
C41 C 0.22395(14) 0.47444(11) 0.65786(14) 0.0248(4) Uani 1 1 d . . . . .
H41A H 0.183785 0.511150 0.612456 0.037 Uiso 1 1 calc R U . . .
H41B H 0.227346 0.494622 0.724010 0.037 Uiso 1 1 calc R U . . .
H41C H 0.189499 0.422791 0.653058 0.037 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C34 1.279(2) . ?
N1 C1 1.417(2) . ?
C1 C6 1.398(2) . ?
C1 C2 1.405(2) . ?
C2 C3 1.388(2) . ?
C2 C20 1.528(3) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 C33 1.508(3) . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C9 C10 1.378(3) . ?
C9 C8 1.390(3) . ?
C9 H9 0.9500 . ?
C8 C13 1.386(3) . ?
C8 C7 1.520(3) . ?
C7 C14 1.522(2) . ?
C7 C6 1.529(2) . ?
C7 H7 1.0000 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C19 1.383(3) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.520(3) . ?
C20 C27 1.527(3) . ?
C20 H20 1.0000 . ?
C21 C26 1.386(3) . ?
C21 C22 1.387(3) . ?
C35 C36 1.386(3) . ?
C35 C40 1.391(3) . ?
C35 C34 1.490(3) . ?
C34 C41 1.504(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C27 1.384(3) . ?
C32 C31 1.393(3) . ?
C32 H32 0.9500 . ?
C31 C30 1.369(3) . ?
C31 H31 0.9500 . ?
C30 C29 1.376(3) . ?
C30 H30 0.9500 . ?
C29 C28 1.382(3) . ?
C29 H29 0.9500 . ?
C28 C27 1.388(3) . ?
C28 H28 0.9500 . ?
C26 C25 1.385(3) . ?
C26 H26 0.9500 . ?
C25 C24 1.373(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.381(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.382(3) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C34 N1 C1 121.38(16) . . ?
C6 C1 C2 120.07(16) . . ?
C6 C1 N1 119.63(15) . . ?
C2 C1 N1 119.84(16) . . ?
C3 C2 C1 118.87(16) . . ?
C3 C2 C20 122.14(16) . . ?
C1 C2 C20 118.98(15) . . ?
C2 C3 C4 121.98(17) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 117.97(16) . . ?
C5 C4 C33 121.23(17) . . ?
C3 C4 C33 120.68(17) . . ?
C4 C5 C6 122.04(17) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C13 C8 C9 118.18(19) . . ?
C13 C8 C7 122.57(17) . . ?
C9 C8 C7 119.16(17) . . ?
C8 C7 C14 114.67(15) . . ?
C8 C7 C6 112.83(14) . . ?
C14 C7 C6 111.59(14) . . ?
C8 C7 H7 105.6 . . ?
C14 C7 H7 105.6 . . ?
C6 C7 H7 105.6 . . ?
C5 C6 C1 119.00(16) . . ?
C5 C6 C7 121.84(16) . . ?
C1 C6 C7 119.09(15) . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 120.9(2) . . ?
C8 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C19 118.00(18) . . ?
C15 C14 C7 124.33(17) . . ?
C19 C14 C7 117.67(17) . . ?
C14 C15 C16 120.22(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.0(2) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21 C20 C27 114.04(15) . . ?
C21 C20 C2 111.19(15) . . ?
C27 C20 C2 112.85(15) . . ?
C21 C20 H20 106.0 . . ?
C27 C20 H20 106.0 . . ?
C2 C20 H20 106.0 . . ?
C26 C21 C22 118.14(18) . . ?
C26 C21 C20 119.77(16) . . ?
C22 C21 C20 122.07(16) . . ?
C36 C35 C40 118.64(18) . . ?
C36 C35 C34 120.13(17) . . ?
C40 C35 C34 121.23(18) . . ?
N1 C34 C35 117.03(17) . . ?
N1 C34 C41 125.68(16) . . ?
C35 C34 C41 117.28(16) . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 C31 120.7(2) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C28 C27 121.2(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C32 C27 C28 117.95(19) . . ?
C32 C27 C20 123.60(19) . . ?
C28 C27 C20 118.44(17) . . ?
C25 C26 C21 120.99(18) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C24 C25 C26 120.15(19) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C23 C22 120.14(19) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C22 C21 120.93(18) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C37 C36 C35 120.8(2) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 120.5(2) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
C34 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C34 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.222
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_jvr190812n2a
_database_code_depnum_ccdc_archive 'CCDC 2087581'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H27 N O'
_chemical_formula_weight         465.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.4624(11)
_cell_length_b                   13.410(3)
_cell_length_c                   17.986(4)
_cell_angle_alpha                102.708(11)
_cell_angle_beta                 97.662(12)
_cell_angle_gamma                98.134(11)
_cell_volume                     1253.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18008
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.750
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            18008
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.1103
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.190
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4859
_reflns_number_gt                3271
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1426P)²+2.8596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.107(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4859
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_ref         0.2953
_refine_ls_wR_factor_gt          0.2763
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
O1 O 0.9726(7) 0.0730(3) 0.1513(2) 0.0423(9) Uani 1 1 d . . . . .
N1 N 0.9898(6) 0.2307(3) 0.2436(2) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.8300(7) 0.2941(3) 0.2795(2) 0.0234(9) Uani 1 1 d . . . . .
C2 C 0.7530(7) 0.3705(3) 0.2453(2) 0.0226(9) Uani 1 1 d . . . . .
C3 C 0.6014(8) 0.4335(3) 0.2824(3) 0.0258(9) Uani 1 1 d . . . . .
H3 H 0.5462 0.4859 0.2598 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5281(8) 0.4215(3) 0.3520(2) 0.0256(9) Uani 1 1 d . . . . .
C5 C 0.6140(8) 0.3453(3) 0.3849(2) 0.0260(9) Uani 1 1 d . . . . .
H5 H 0.5674 0.3372 0.4325 0.031 Uiso 1 1 calc R U . . .
C7 C 0.8346(8) 0.3814(3) 0.1689(2) 0.0241(9) Uani 1 1 d . . . . .
H7 H 1.0198 0.3824 0.1763 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7663(7) 0.2808(3) 0.3499(2) 0.0224(9) Uani 1 1 d . . . . .
C9 C 0.4920(8) 0.2268(3) 0.1002(3) 0.0267(9) Uani 1 1 d . . . . .
H9 H 0.4039 0.2414 0.1424 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7194(7) 0.2892(3) 0.1020(2) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.3907(9) 0.1425(4) 0.0371(3) 0.0329(10) Uani 1 1 d . . . . .
H10 H 0.2352 0.1002 0.0364 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5189(9) 0.1213(4) -0.0244(3) 0.0339(11) Uani 1 1 d . . . . .
H11 H 0.4518 0.0639 -0.0672 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7432(9) 0.1833(4) -0.0237(3) 0.0336(11) Uani 1 1 d . . . . .
H12 H 0.8293 0.1691 -0.0663 0.040 Uiso 1 1 calc R U . . .
C13 C 0.8439(8) 0.2662(3) 0.0389(3) 0.0292(10) Uani 1 1 d . . . . .
H13 H 0.9996 0.3080 0.0389 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7962(8) 0.4848(3) 0.1496(2) 0.0260(9) Uani 1 1 d . . . . .
C15 C 0.5770(9) 0.4957(4) 0.1080(3) 0.0361(11) Uani 1 1 d . . . . .
H15 H 0.4435 0.4379 0.0910 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5445(10) 0.5894(4) 0.0898(3) 0.0393(12) Uani 1 1 d . . . . .
H16 H 0.3906 0.5955 0.0611 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7384(10) 0.6727(4) 0.1139(3) 0.0389(12) Uani 1 1 d . . . . .
H17 H 0.7198 0.7366 0.1012 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9581(11) 0.6639(4) 0.1563(3) 0.0460(13) Uani 1 1 d . . . . .
H18 H 1.0910 0.7219 0.1734 0.055 Uiso 1 1 calc R U . . .
C19 C 0.9876(9) 0.5701(4) 0.1743(3) 0.0341(11) Uani 1 1 d . . . . .
H19 H 1.1405 0.5645 0.2039 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8608(7) 0.1959(3) 0.3843(2) 0.0228(9) Uani 1 1 d . . . . .
H20 H 1.0459 0.2054 0.3847 0.027 Uiso 1 1 calc R U . . .
C21 C 0.8241(8) 0.2075(3) 0.4687(2) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.9968(9) 0.2770(4) 0.5270(3) 0.0335(11) Uani 1 1 d . . . . .
H22 H 1.1404 0.3146 0.5147 0.040 Uiso 1 1 calc R U . . .
C23 C 0.9609(10) 0.2921(4) 0.6042(3) 0.0428(13) Uani 1 1 d . . . . .
H23 H 1.0785 0.3409 0.6438 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7571(10) 0.2368(4) 0.6227(3) 0.0401(12) Uani 1 1 d . . . . .
H24 H 0.7336 0.2468 0.6751 0.048 Uiso 1 1 calc R U . . .
C25 C 0.5875(11) 0.1670(4) 0.5654(3) 0.0455(13) Uani 1 1 d . . . . .
H25 H 0.4460 0.1289 0.5784 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6190(9) 0.1508(4) 0.4880(3) 0.0395(12) Uani 1 1 d . . . . .
H26 H 0.5009 0.1015 0.4489 0.047 Uiso 1 1 calc R U . . .
C27 C 0.7507(7) 0.0883(3) 0.3343(2) 0.0243(9) Uani 1 1 d . . . . .
C28 C 0.8857(8) 0.0075(4) 0.3363(3) 0.0309(10) Uani 1 1 d . . . . .
H28 H 1.0425 0.0205 0.3699 0.037 Uiso 1 1 calc R U . . .
C29 C 0.7931(9) -0.0913(4) 0.2898(3) 0.0367(11) Uani 1 1 d . . . . .
H29 H 0.8879 -0.1452 0.2914 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5673(9) -0.1119(4) 0.2416(3) 0.0366(11) Uani 1 1 d . . . . .
H30 H 0.5057 -0.1797 0.2095 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4288(8) -0.0335(3) 0.2400(3) 0.0322(10) Uani 1 1 d . . . . .
H31 H 0.2703 -0.0477 0.2071 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5200(8) 0.0660(3) 0.2861(3) 0.0277(10) Uani 1 1 d . . . . .
H32 H 0.4230 0.1192 0.2846 0.033 Uiso 1 1 calc R U . . .
C33 C 0.3606(9) 0.4907(4) 0.3904(3) 0.0327(10) Uani 1 1 d . . . . .
H33A H 0.3285 0.4718 0.4382 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2012 0.4815 0.3553 0.049 Uiso 1 1 calc R U . . .
H33C H 0.4440 0.5634 0.4024 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9661(7) 0.1497(4) 0.1964(3) 0.0282(10) 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
O1 C34 1.170(6) . ?
N1 C34 1.200(6) . ?
N1 C1 1.421(5) . ?
C1 C2 1.392(6) . ?
C1 C6 1.398(6) . ?
C2 C3 1.393(6) . ?
C2 C7 1.530(6) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(6) . ?
C4 C33 1.517(6) . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.516(6) . ?
C7 C14 1.537(6) . ?
C7 H7 1.0000 . ?
C6 C20 1.529(6) . ?
C9 C8 1.389(6) . ?
C9 C10 1.402(6) . ?
C9 H9 0.9500 . ?
C8 C13 1.399(6) . ?
C10 C11 1.385(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.369(6) . ?
C14 C19 1.383(6) . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.513(6) . ?
C20 C21 1.535(6) . ?
C20 H20 1.0000 . ?
C21 C22 1.384(6) . ?
C21 C26 1.390(7) . ?
C22 C23 1.402(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(6) . ?
C27 C28 1.398(6) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C34 N1 C1 137.1(4) . . ?
C2 C1 C6 122.4(4) . . ?
C2 C1 N1 118.8(4) . . ?
C6 C1 N1 118.7(4) . . ?
C1 C2 C3 117.9(4) . . ?
C1 C2 C7 119.3(4) . . ?
C3 C2 C7 122.9(4) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 C33 121.3(4) . . ?
C3 C4 C33 120.4(4) . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C8 C7 C2 113.0(3) . . ?
C8 C7 C14 111.9(3) . . ?
C2 C7 C14 112.9(3) . . ?
C8 C7 H7 106.1 . . ?
C2 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 C20 122.9(4) . . ?
C1 C6 C20 119.3(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C8 C13 118.3(4) . . ?
C9 C8 C7 122.5(4) . . ?
C13 C8 C7 119.2(4) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C15 C14 C19 118.3(4) . . ?
C15 C14 C7 122.0(4) . . ?
C19 C14 C7 119.7(4) . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C27 C20 C6 112.0(3) . . ?
C27 C20 C21 112.4(3) . . ?
C6 C20 C21 112.2(3) . . ?
C27 C20 H20 106.6 . . ?
C6 C20 H20 106.6 . . ?
C21 C20 H20 106.6 . . ?
C22 C21 C26 119.1(4) . . ?
C22 C21 C20 119.4(4) . . ?
C26 C21 C20 121.5(4) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 119.6(5) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C32 C27 C28 118.1(4) . . ?
C32 C27 C20 122.7(4) . . ?
C28 C27 C20 119.2(4) . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.7(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 N1 172.2(5) . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_jvr170906N2
_database_code_depnum_ccdc_archive 'CCDC 2087580'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 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         ?
_chemical_formula_sum            'C40 H33 N'
_chemical_formula_weight         527.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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                   12.7282(11)
_cell_length_b                   16.8510(12)
_cell_length_c                   13.9530(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.367(3)
_cell_angle_gamma                90
_cell_volume                     2960.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    65778
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.551
_exptl_crystal_size_min          0.329
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.900
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            65778
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.1015
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         29.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8205
_reflns_number_gt                5672
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0456P)²+1.4320P] 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         8205
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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
N1 N 0.61676(10) 0.49691(7) 0.43468(9) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.67832(12) 0.43818(8) 0.49042(10) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.73155(12) 0.30238(8) 0.52007(10) 0.0181(3) Uani 1 1 d . . . . .
H3 H 0.730944 0.248721 0.499125 0.022 Uiso 1 1 calc R U . . .
C2 C 0.67653(12) 0.35895(9) 0.45982(10) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.78703(12) 0.40100(9) 0.63937(10) 0.0191(3) Uani 1 1 d . . . . .
H5 H 0.824801 0.415320 0.700729 0.023 Uiso 1 1 calc R U . . .
C4 C 0.78739(12) 0.32211(8) 0.61005(10) 0.0182(3) Uani 1 1 d . . . . .
C6 C 0.73318(12) 0.45939(8) 0.58174(10) 0.0175(3) Uani 1 1 d . . . . .
C8 C 0.57568(13) 0.25018(9) 0.36022(10) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.61194(12) 0.33654(9) 0.36233(10) 0.0178(3) Uani 1 1 d . . . . .
H7 H 0.545806 0.369318 0.356176 0.021 Uiso 1 1 calc R U . . .
C9 C 0.49628(15) 0.22885(12) 0.41378(12) 0.0354(4) Uani 1 1 d . . . . .
H9 H 0.466987 0.267785 0.451432 0.042 Uiso 1 1 calc R U . . .
C10 C 0.45929(18) 0.15156(14) 0.41299(14) 0.0502(6) Uani 1 1 d . . . . .
H10 H 0.404475 0.138121 0.449588 0.060 Uiso 1 1 calc R U . . .
C11 C 0.50117(19) 0.09410(12) 0.35972(15) 0.0500(6) Uani 1 1 d . . . . .
H11 H 0.475695 0.041101 0.359471 0.060 Uiso 1 1 calc R U . . .
C12 C 0.58002(18) 0.11405(11) 0.30701(15) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.609266 0.074609 0.270028 0.052 Uiso 1 1 calc R U . . .
C14 C 0.66783(13) 0.35932(9) 0.27690(10) 0.0210(3) Uani 1 1 d . . . . .
C15 C 0.77685(15) 0.35428(11) 0.28040(13) 0.0319(4) Uani 1 1 d . . . . .
H15 H 0.819120 0.333815 0.336696 0.038 Uiso 1 1 calc R U . . .
C16 C 0.82507(19) 0.37893(12) 0.20219(16) 0.0457(5) Uani 1 1 d . . . . .
H16 H 0.899961 0.375142 0.205290 0.055 Uiso 1 1 calc R U . . .
C17 C 0.7645(2) 0.40881(12) 0.12025(15) 0.0500(6) Uani 1 1 d . . . . .
H17 H 0.797608 0.426816 0.067438 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6564(2) 0.41241(11) 0.11541(13) 0.0449(6) Uani 1 1 d . . . . .
H18 H 0.614476 0.431979 0.058411 0.054 Uiso 1 1 calc R U . . .
C19 C 0.60756(16) 0.38783(10) 0.19265(11) 0.0308(4) Uani 1 1 d . . . . .
H19 H 0.532445 0.390429 0.188171 0.037 Uiso 1 1 calc R U . . .
C20 C 0.73174(12) 0.54614(8) 0.61330(10) 0.0186(3) Uani 1 1 d . . . . .
H20 H 0.658795 0.566534 0.589603 0.022 Uiso 1 1 calc R U . . .
C21 C 0.74837(13) 0.55550(9) 0.72336(11) 0.0216(3) Uani 1 1 d . . . . .
C22 C 0.67275(16) 0.52415(10) 0.77493(12) 0.0334(4) Uani 1 1 d . . . . .
H22 H 0.612090 0.498288 0.741136 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6844(2) 0.53001(12) 0.87518(13) 0.0447(5) Uani 1 1 d . . . . .
H23 H 0.631994 0.508070 0.909441 0.054 Uiso 1 1 calc R U . . .
C24 C 0.77218(19) 0.56775(11) 0.92523(13) 0.0432(5) Uani 1 1 d . . . . .
H24 H 0.780775 0.571337 0.993872 0.052 Uiso 1 1 calc R U . . .
C25 C 0.84648(17) 0.59986(11) 0.87505(13) 0.0381(5) Uani 1 1 d . . . . .
H25 H 0.906299 0.626552 0.909102 0.046 Uiso 1 1 calc R U . . .
C26 C 0.83535(15) 0.59384(10) 0.77464(12) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.887853 0.616201 0.740853 0.034 Uiso 1 1 calc R U . . .
C27 C 0.80784(13) 0.59495(9) 0.56236(10) 0.0213(3) Uani 1 1 d . . . . .
C28 C 0.91249(15) 0.57191(10) 0.56199(13) 0.0300(4) Uani 1 1 d . . . . .
H28 H 0.938259 0.525371 0.596000 0.036 Uiso 1 1 calc R U . . .
C29 C 0.98018(17) 0.61562(11) 0.51285(14) 0.0382(5) Uani 1 1 d . . . . .
H29 H 1.051881 0.599431 0.514276 0.046 Uiso 1 1 calc R U . . .
C30 C 0.94329(18) 0.68242(12) 0.46208(14) 0.0432(5) Uani 1 1 d . . . . .
H30 H 0.989230 0.712196 0.427880 0.052 Uiso 1 1 calc R U . . .
C31 C 0.84023(19) 0.70581(11) 0.46102(14) 0.0425(5) Uani 1 1 d . . . . .
H31 H 0.814635 0.751703 0.425525 0.051 Uiso 1 1 calc R U . . .
C32 C 0.77244(16) 0.66287(10) 0.51161(13) 0.0311(4) Uani 1 1 d . . . . .
H32 H 0.701414 0.680299 0.511290 0.037 Uiso 1 1 calc R U . . .
C33 C 0.65317(13) 0.53055(8) 0.36520(10) 0.0190(3) Uani 1 1 d . . . . .
H33 H 0.721062 0.515425 0.350800 0.023 Uiso 1 1 calc R U . . .
C34 C 0.59298(13) 0.59247(8) 0.30620(11) 0.0199(3) Uani 1 1 d . . . . .
C35 C 0.51025(14) 0.63289(9) 0.33946(12) 0.0262(4) Uani 1 1 d . . . . .
H35 H 0.491611 0.620677 0.401292 0.031 Uiso 1 1 calc R U . . .
C36 C 0.45495(15) 0.69087(11) 0.28275(15) 0.0368(4) Uani 1 1 d . . . . .
H36 H 0.399120 0.718887 0.306194 0.044 Uiso 1 1 calc R U . . .
C37 C 0.48052(17) 0.70818(11) 0.19235(15) 0.0421(5) Uani 1 1 d . . . . .
H37 H 0.441579 0.747487 0.153311 0.050 Uiso 1 1 calc R U . . .
C38 C 0.56228(18) 0.66865(11) 0.15858(14) 0.0410(5) Uani 1 1 d . . . . .
H38 H 0.579615 0.680626 0.096218 0.049 Uiso 1 1 calc R U . . .
C39 C 0.61967(15) 0.61113(10) 0.21562(12) 0.0298(4) Uani 1 1 d . . . . .
H39 H 0.677029 0.584617 0.192727 0.036 Uiso 1 1 calc R U . . .
C40 C 0.84272(14) 0.25955(9) 0.67628(11) 0.0258(4) Uani 1 1 d . . . . .
H40A H 0.855041 0.212389 0.638360 0.039 Uiso 1 1 calc R U . . .
H40B H 0.798209 0.245343 0.725368 0.039 Uiso 1 1 calc R U . . .
H40C H 0.910897 0.280261 0.708183 0.039 Uiso 1 1 calc R U . . .
C13 C 0.61786(15) 0.19200(9) 0.30714(13) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.672845 0.205056 0.270568 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C33 1.2675(19) . ?
N1 C1 1.4216(18) . ?
C1 C2 1.401(2) . ?
C1 C6 1.407(2) . ?
C3 C4 1.390(2) . ?
C3 C2 1.391(2) . ?
C3 H3 0.9500 . ?
C2 C7 1.5306(19) . ?
C5 C6 1.387(2) . ?
C5 C4 1.391(2) . ?
C5 H5 0.9500 . ?
C4 C40 1.507(2) . ?
C6 C20 1.528(2) . ?
C8 C13 1.383(2) . ?
C8 C9 1.389(2) . ?
C8 C7 1.526(2) . ?
C7 C14 1.524(2) . ?
C7 H7 1.0000 . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(2) . ?
C12 H12 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C19 1.392(2) . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.370(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C27 1.523(2) . ?
C20 C21 1.528(2) . ?
C20 H20 1.0000 . ?
C21 C26 1.387(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.386(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.473(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 C39 1.392(2) . ?
C35 C36 1.384(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C13 H13 0.9500 . ?

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
C33 N1 C1 119.73(13) . . ?
C2 C1 C6 120.14(13) . . ?
C2 C1 N1 120.89(12) . . ?
C6 C1 N1 118.68(13) . . ?
C4 C3 C2 121.90(13) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C2 C1 118.97(13) . . ?
C3 C2 C7 121.75(13) . . ?
C1 C2 C7 119.26(13) . . ?
C6 C5 C4 122.00(13) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C4 C5 118.10(13) . . ?
C3 C4 C40 121.23(13) . . ?
C5 C4 C40 120.62(13) . . ?
C5 C6 C1 118.88(13) . . ?
C5 C6 C20 122.50(12) . . ?
C1 C6 C20 118.62(13) . . ?
C13 C8 C9 118.31(16) . . ?
C13 C8 C7 123.12(15) . . ?
C9 C8 C7 118.57(15) . . ?
C14 C7 C8 113.55(12) . . ?
C14 C7 C2 112.44(12) . . ?
C8 C7 C2 111.98(11) . . ?
C14 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C2 C7 H7 106.1 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.31(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C15 C14 C19 118.51(16) . . ?
C15 C14 C7 122.47(14) . . ?
C19 C14 C7 119.01(15) . . ?
C14 C15 C16 120.57(18) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 119.59(18) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.70(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 120.41(19) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C27 C20 C6 110.31(12) . . ?
C27 C20 C21 114.13(12) . . ?
C6 C20 C21 112.51(12) . . ?
C27 C20 H20 106.4 . . ?
C6 C20 H20 106.4 . . ?
C21 C20 H20 106.4 . . ?
C26 C21 C22 118.14(15) . . ?
C26 C21 C20 123.37(15) . . ?
C22 C21 C20 118.49(14) . . ?
C21 C22 C23 121.00(18) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.44(17) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.67(18) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.67(18) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C27 C28 118.01(16) . . ?
C32 C27 C20 120.18(15) . . ?
C28 C27 C20 121.76(14) . . ?
C29 C28 C27 121.22(17) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.91(19) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.75(18) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.55(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.54(18) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N1 C33 C34 121.73(15) . . ?
N1 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C39 119.32(14) . . ?
C35 C34 C33 121.23(14) . . ?
C39 C34 C33 119.45(15) . . ?
C36 C35 C34 120.16(16) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 120.29(18) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.13(17) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.12(17) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.96(17) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C4 C40 H40A 109.5 . . ?
C4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C13 C12 120.38(19) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_jvr170906N1
_database_code_depnum_ccdc_archive 'CCDC 2087574'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H49 N, 0.5(C7 H8)'
_chemical_formula_sum            'C54.50 H53 N'
_chemical_formula_weight         721.98

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      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                   13.6590(9)
_cell_length_b                   14.2712(8)
_cell_length_c                   21.5396(14)
_cell_angle_alpha                88.277(2)
_cell_angle_beta                 79.673(2)
_cell_angle_gamma                85.386(2)
_cell_volume                     4116.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    79331
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            colourles
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.115
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6675
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.896
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            79331
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.166
_diffrn_reflns_theta_max         25.963
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16064
_reflns_number_gt                11189
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0699P)²+1.5245P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         16064
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1497
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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
N1 N 0.68816(12) 0.70706(12) 0.57087(8) 0.0292(4) Uani 1 1 d . . . . .
C1 C 0.67125(14) 0.71461(13) 0.50888(9) 0.0269(4) Uani 1 1 d . . . . .
C2 C 0.58241(14) 0.76789(13) 0.49788(9) 0.0280(4) Uani 1 1 d . . . . .
C3 C 0.56623(15) 0.77970(14) 0.43606(9) 0.0325(4) Uani 1 1 d . . . . .
H3 H 0.5084 0.8169 0.4287 0.039 Uiso 1 1 calc R U . . .
C4 C 0.62995(15) 0.74011(15) 0.38471(9) 0.0340(5) Uani 1 1 d . . . . .
C5 C 0.71557(15) 0.69016(14) 0.39616(9) 0.0329(5) Uani 1 1 d . . . . .
H5 H 0.7600 0.6621 0.3615 0.039 Uiso 1 1 calc R U . . .
C6 C 0.74020(14) 0.67873(13) 0.45627(9) 0.0277(4) Uani 1 1 d . . . . .
C7 C 0.50425(14) 0.80959(14) 0.55360(9) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.41607(14) 0.86676(15) 0.52782(9) 0.0336(5) Uani 1 1 d . . . . .
H8A H 0.4432 0.9218 0.5035 0.040 Uiso 1 1 calc R U . . .
H8AB H 0.3921 0.8265 0.4979 0.040 Uiso 1 1 calc R U . . .
C9 C 0.32729(15) 0.90173(15) 0.57596(10) 0.0351(5) Uani 1 1 d . . . . .
C10 C 0.25122(15) 0.84363(18) 0.59781(11) 0.0431(5) Uani 1 1 d . . . . .
H10 H 0.2567 0.7812 0.5828 0.052 Uiso 1 1 calc R U . . .
C11 C 0.16846(17) 0.8738(2) 0.64043(12) 0.0519(6) Uani 1 1 d . U . . .
H11 H 0.1175 0.8325 0.6544 0.062 Uiso 1 1 calc R U . . .
C12 C 0.15909(18) 0.9637(2) 0.66293(12) 0.0562(7) Uani 1 1 d . U . . .
H12 H 0.1024 0.9844 0.6930 0.067 Uiso 1 1 calc R U . . .
C13 C 0.23305(18) 1.02406(19) 0.64140(12) 0.0511(6) Uani 1 1 d . . . . .
H13 H 0.2267 1.0866 0.6564 0.061 Uiso 1 1 calc R U . . .
C14 C 0.31623(17) 0.99318(16) 0.59800(11) 0.0424(5) Uani 1 1 d . . . . .
H14 H 0.3663 1.0350 0.5832 0.051 Uiso 1 1 calc R U . . .
C15 C 0.45859(14) 0.72520(14) 0.59197(9) 0.0306(4) Uani 1 1 d . . . . .
C18 C 0.36063(18) 0.57235(18) 0.65188(13) 0.0521(6) Uani 1 1 d . . . . .
H18 H 0.3259 0.5218 0.6725 0.063 Uiso 1 1 calc R U . . .
C17 C 0.37288(17) 0.58352(18) 0.58688(12) 0.0494(6) Uani 1 1 d . . . . .
H17 H 0.3485 0.5394 0.5624 0.059 Uiso 1 1 calc R U . . .
C16 C 0.42072(16) 0.65907(16) 0.55794(11) 0.0408(5) Uani 1 1 d . . . . .
H16 H 0.4281 0.6663 0.5134 0.049 Uiso 1 1 calc R U . . .
C19 C 0.39947(17) 0.63542(17) 0.68596(11) 0.0459(6) Uani 1 1 d . . . . .
H19 H 0.3922 0.6275 0.7305 0.055 Uiso 1 1 calc R U . . .
N1A N 0.27678(11) 0.72324(11) 0.93728(7) 0.0263(4) Uani 1 1 d . . . . .
C1A C 0.33471(13) 0.65438(12) 0.89983(8) 0.0233(4) Uani 1 1 d . . . . .
C20 C 0.44906(15) 0.71043(15) 0.65666(10) 0.0357(5) Uani 1 1 d . . . . .
H20 H 0.4768 0.7521 0.6812 0.043 Uiso 1 1 calc R U . . .
C21 C 0.55035(14) 0.88170(14) 0.59017(9) 0.0293(4) Uani 1 1 d . . . . .
C22 C 0.50184(15) 0.91742(15) 0.64859(10) 0.0346(5) Uani 1 1 d . . . . .
H22 H 0.4412 0.8930 0.6686 0.042 Uiso 1 1 calc R U . . .
C23 C 0.54072(17) 0.98754(16) 0.67749(11) 0.0434(5) Uani 1 1 d . . . . .
H23 H 0.5069 1.0102 0.7173 0.052 Uiso 1 1 calc R U . . .
C24 C 0.62791(18) 1.02491(17) 0.64919(12) 0.0468(6) Uani 1 1 d . . . . .
H24 H 0.6544 1.0729 0.6693 0.056 Uiso 1 1 calc R U . . .
C25 C 0.67638(17) 0.99191(16) 0.59123(11) 0.0418(5) Uani 1 1 d . . . . .
H25 H 0.7363 1.0176 0.5712 0.050 Uiso 1 1 calc R U . . .
C26 C 0.63779(15) 0.92154(14) 0.56238(10) 0.0333(5) Uani 1 1 d . . . . .
H26 H 0.6719 0.8997 0.5225 0.040 Uiso 1 1 calc R U . . .
C27 C 0.84532(14) 0.63766(13) 0.46176(9) 0.0272(4) Uani 1 1 d . . . . .
H27 H 0.8379 0.5917 0.4980 0.033 Uiso 1 1 calc R U . . .
C29 C 0.88118(15) 0.48946(14) 0.39914(10) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.8394 0.4596 0.4327 0.042 Uiso 1 1 calc R U . . .
C28 C 0.89767(14) 0.58311(13) 0.40360(9) 0.0271(4) Uani 1 1 d . . . . .
C2A C 0.43537(13) 0.67301(12) 0.87364(8) 0.0234(4) Uani 1 1 d . . . . .
C02Q C 0.8456(2) 0.16851(17) 0.69865(12) 0.0551(7) Uani 1 1 d . . . . .
H02Q H 0.8165 0.1590 0.6626 0.066 Uiso 1 1 calc R U . . .
C02R C 0.8329(2) 0.22569(17) 0.80253(12) 0.0582(7) Uani 1 1 d . . . . .
H02R H 0.7958 0.2563 0.8389 0.070 Uiso 1 1 calc R U . . .
C02Y C 0.7877(2) 0.21325(18) 0.75149(13) 0.0606(7) Uani 1 1 d . . . . .
C030 C 0.9420(2) 0.13871(19) 0.69828(13) 0.0617(7) Uani 1 1 d . . . . .
H030 H 0.9800 0.1087 0.6620 0.074 Uiso 1 1 calc R U . . .
C30 C 0.92526(18) 0.43835(15) 0.34595(11) 0.0442(6) Uani 1 1 d . . . . .
H30 H 0.9127 0.3742 0.3433 0.053 Uiso 1 1 calc R U . . .
C031 C 0.9870(2) 0.1515(2) 0.75094(15) 0.0728(9) Uani 1 1 d . . . . .
H031 H 1.0549 0.1306 0.7508 0.087 Uiso 1 1 calc R U . . .
C31 C 0.98692(18) 0.48033(17) 0.29726(11) 0.0448(6) Uani 1 1 d . . . . .
H31 H 1.0171 0.4453 0.2610 0.054 Uiso 1 1 calc R U . . .
C032 C 0.9310(3) 0.1945(2) 0.80168(15) 0.0737(9) Uani 1 1 d . . . . .
H032 H 0.9601 0.2033 0.8378 0.088 Uiso 1 1 calc R U . . .
C32 C 1.00455(17) 0.57315(16) 0.30139(10) 0.0423(5) Uani 1 1 d . . . . .
H32 H 1.0472 0.6024 0.2680 0.051 Uiso 1 1 calc R U . . .
C033 C 0.6819(3) 0.2430(3) 0.75352(19) 0.1035(13) Uani 1 1 d . . . . .
H03A H 0.6739 0.2785 0.7149 0.155 Uiso 1 1 calc R U . . .
H03B H 0.6578 0.2828 0.7902 0.155 Uiso 1 1 calc R U . . .
H03C H 0.6434 0.1874 0.7568 0.155 Uiso 1 1 calc R U . . .
C33 C 0.96042(16) 0.62434(15) 0.35405(10) 0.0365(5) Uani 1 1 d . . . . .
H33 H 0.9732 0.6885 0.3564 0.044 Uiso 1 1 calc R U . . .
C34 C 0.91004(14) 0.71249(14) 0.47783(9) 0.0298(4) Uani 1 1 d . . . . .
C35 C 0.99311(15) 0.68485(15) 0.50480(10) 0.0370(5) Uani 1 1 d . . . . .
H35 H 1.0068 0.6202 0.5144 0.044 Uiso 1 1 calc R U . . .
C36 C 1.05610(17) 0.74967(18) 0.51796(11) 0.0470(6) Uani 1 1 d . . . . .
H36 H 1.1124 0.7294 0.5366 0.056 Uiso 1 1 calc R U . . .
C37 C 1.03761(19) 0.84334(17) 0.50416(12) 0.0498(6) Uani 1 1 d . . . . .
H37 H 1.0810 0.8880 0.5131 0.060 Uiso 1 1 calc R U . . .
C38 C 0.95590(19) 0.87208(17) 0.47727(12) 0.0489(6) Uani 1 1 d . . . . .
H38 H 0.9431 0.9368 0.4675 0.059 Uiso 1 1 calc R U . . .
C39 C 0.89220(17) 0.80743(15) 0.46440(10) 0.0380(5) Uani 1 1 d . . . . .
H39 H 0.8357 0.8282 0.4462 0.046 Uiso 1 1 calc R U . . .
C40 C 0.74821(14) 0.63765(14) 0.60190(9) 0.0294(4) Uani 1 1 d . . . . .
H40 H 0.8200 0.6432 0.5831 0.035 Uiso 1 1 calc R U . . .
C3A C 0.49321(14) 0.60731(13) 0.83374(9) 0.0260(4) Uani 1 1 d . . . . .
H3A H 0.5597 0.6202 0.8160 0.031 Uiso 1 1 calc R U . . .
C41 C 0.72491(15) 0.53656(14) 0.59613(9) 0.0326(5) Uani 1 1 d . . . . .
C42 C 0.62985(17) 0.51251(16) 0.59239(10) 0.0403(5) Uani 1 1 d . . . . .
H42 H 0.5784 0.5607 0.5900 0.048 Uiso 1 1 calc R U . . .
C43 C 0.6087(2) 0.41919(17) 0.59208(11) 0.0493(6) Uani 1 1 d . . . . .
H43 H 0.5430 0.4037 0.5901 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6835(2) 0.34857(17) 0.59471(11) 0.0532(7) Uani 1 1 d . . . . .
H44 H 0.6696 0.2845 0.5941 0.064 Uiso 1 1 calc R U . . .
C45 C 0.7784(2) 0.37166(17) 0.59818(12) 0.0534(6) Uani 1 1 d . . . . .
H45 H 0.8298 0.3233 0.6003 0.064 Uiso 1 1 calc R U . . .
C46 C 0.79921(18) 0.46462(16) 0.59865(11) 0.0430(5) Uani 1 1 d . . . . .
H46 H 0.8650 0.4797 0.6007 0.052 Uiso 1 1 calc R U . . .
C47 C 0.73323(16) 0.66172(15) 0.67228(9) 0.0350(5) Uani 1 1 d . . . . .
H47A H 0.6630 0.6531 0.6915 0.042 Uiso 1 1 calc R U . . .
H47B H 0.7760 0.6161 0.6930 0.042 Uiso 1 1 calc R U . . .
C48 C 0.75640(15) 0.76081(15) 0.68685(10) 0.0366(5) Uani 1 1 d . . . . .
H48A H 0.7047 0.8061 0.6740 0.044 Uiso 1 1 calc R U . . .
H48B H 0.7514 0.7657 0.7331 0.044 Uiso 1 1 calc R U . . .
C49 C 0.85771(17) 0.78961(17) 0.65519(11) 0.0447(6) Uani 1 1 d . . . . .
H49A H 0.8609 0.7906 0.6089 0.054 Uiso 1 1 calc R U . . .
H49B H 0.9096 0.7419 0.6652 0.054 Uiso 1 1 calc R U . . .
C50 C 0.88068(18) 0.88510(17) 0.67526(12) 0.0493(6) Uani 1 1 d . . . . .
H50A H 0.9446 0.9020 0.6507 0.074 Uiso 1 1 calc R U . . .
H50B H 0.8846 0.8828 0.7203 0.074 Uiso 1 1 calc R U . . .
H50C H 0.8277 0.9323 0.6678 0.074 Uiso 1 1 calc R U . . .
C4A C 0.45860(14) 0.52377(13) 0.81852(9) 0.0273(4) Uani 1 1 d . . . . .
C51 C 0.60633(19) 0.75248(19) 0.31871(10) 0.0508(6) Uani 1 1 d . . . . .
H51A H 0.6609 0.7221 0.2884 0.076 Uiso 1 1 calc R U . . .
H51B H 0.5986 0.8197 0.3083 0.076 Uiso 1 1 calc R U . . .
H51C H 0.5442 0.7237 0.3168 0.076 Uiso 1 1 calc R U . . .
C5A C 0.36125(14) 0.50766(13) 0.84358(9) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.3364 0.4507 0.8337 0.033 Uiso 1 1 calc R U . . .
C6A C 0.29733(14) 0.57094(13) 0.88272(8) 0.0252(4) Uani 1 1 d . . . . .
C7A C 0.48069(13) 0.76392(12) 0.89022(8) 0.0238(4) Uani 1 1 d . . . . .
C8A C 0.59150(14) 0.76577(13) 0.85388(9) 0.0274(4) Uani 1 1 d . . . . .
H8AA H 0.6289 0.7069 0.8644 0.033 Uiso 1 1 calc R U . . .
H8AC H 0.5904 0.7653 0.8081 0.033 Uiso 1 1 calc R U . . .
C9A C 0.64911(13) 0.84748(13) 0.86645(9) 0.0292(4) Uani 1 1 d . . . . .
C10A C 0.69014(16) 0.85155(16) 0.92066(11) 0.0417(5) Uani 1 1 d . . . . .
H10A H 0.6798 0.8033 0.9520 0.050 Uiso 1 1 calc R U . . .
C11A C 0.74601(19) 0.92516(18) 0.92968(13) 0.0531(6) Uani 1 1 d . . . . .
H11A H 0.7722 0.9279 0.9675 0.064 Uiso 1 1 calc R U . . .
C12A C 0.76364(17) 0.99433(16) 0.88409(12) 0.0484(6) Uani 1 1 d . . . . .
H12A H 0.8029 1.0442 0.8900 0.058 Uiso 1 1 calc R U . . .
C13A C 0.72429(18) 0.99089(15) 0.82994(12) 0.0464(6) Uani 1 1 d . . . . .
H13A H 0.7368 1.0383 0.7982 0.056 Uiso 1 1 calc R U . . .
C14A C 0.66649(16) 0.91862(14) 0.82135(10) 0.0371(5) Uani 1 1 d . . . . .
H14A H 0.6384 0.9177 0.7841 0.045 Uiso 1 1 calc R U . . .
C15A C 0.48559(13) 0.75694(13) 0.96162(9) 0.0259(4) Uani 1 1 d . . . . .
C16A C 0.53986(14) 0.67849(14) 0.98193(10) 0.0324(4) Uani 1 1 d . . . . .
H16A H 0.5686 0.6317 0.9523 0.039 Uiso 1 1 calc R U . . .
C17A C 0.55301(16) 0.66682(17) 1.04399(11) 0.0418(5) Uani 1 1 d . . . . .
H17A H 0.5908 0.6130 1.0565 0.050 Uiso 1 1 calc R U . . .
C18A C 0.51063(17) 0.73426(18) 1.08778(10) 0.0467(6) Uani 1 1 d . . . . .
H18A H 0.5208 0.7279 1.1302 0.056 Uiso 1 1 calc R U . . .
C19A C 0.45388(17) 0.81032(17) 1.06950(10) 0.0422(5) Uani 1 1 d . . . . .
H19A H 0.4230 0.8556 1.0998 0.051 Uiso 1 1 calc R U . . .
C20A C 0.44115(15) 0.82169(15) 1.00692(9) 0.0325(5) Uani 1 1 d . . . . .
H20A H 0.4014 0.8746 0.9951 0.039 Uiso 1 1 calc R U . . .
C21A C 0.42433(14) 0.85273(13) 0.86749(9) 0.0265(4) Uani 1 1 d . . . . .
C22A C 0.43579(15) 0.94336(13) 0.88676(10) 0.0333(5) Uani 1 1 d . . . . .
H22A H 0.4775 0.9512 0.9168 0.040 Uiso 1 1 calc R U . . .
C23A C 0.38752(17) 1.02204(15) 0.86287(11) 0.0423(5) Uani 1 1 d . . . . .
H23A H 0.3951 1.0827 0.8776 0.051 Uiso 1 1 calc R U . . .
C24A C 0.32865(17) 1.01299(16) 0.81802(11) 0.0442(6) Uani 1 1 d . . . . .
H24A H 0.2952 1.0669 0.8021 0.053 Uiso 1 1 calc R U . . .
C25A C 0.31880(16) 0.92470(15) 0.79657(10) 0.0388(5) Uani 1 1 d . . . . .
H25A H 0.2798 0.9179 0.7649 0.047 Uiso 1 1 calc R U . . .
C26A C 0.36562(14) 0.84583(14) 0.82109(9) 0.0308(4) Uani 1 1 d . . . . .
H26A H 0.3576 0.7856 0.8060 0.037 Uiso 1 1 calc R U . . .
C27A C 0.18754(14) 0.55011(13) 0.90279(9) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.1701 0.5621 0.9491 0.032 Uiso 1 1 calc R U . . .
C28A C 0.11587(15) 0.61544(13) 0.87187(10) 0.0315(4) Uani 1 1 d . . . . .
C29A C 0.14476(19) 0.66736(16) 0.81738(11) 0.0442(5) Uani 1 1 d . . . . .
H29A H 0.2125 0.6629 0.7968 0.053 Uiso 1 1 calc R U . . .
C30A C 0.0740(2) 0.72660(18) 0.79251(13) 0.0619(8) Uani 1 1 d . . . . .
H30A H 0.0943 0.7626 0.7553 0.074 Uiso 1 1 calc R U . . .
C31A C -0.0247(2) 0.73318(19) 0.82147(15) 0.0637(8) Uani 1 1 d . . . . .
H31A H -0.0722 0.7735 0.8043 0.076 Uiso 1 1 calc R U . . .
C32A C -0.05373(19) 0.68199(18) 0.87455(14) 0.0563(7) Uani 1 1 d . . . . .
H32A H -0.1218 0.6861 0.8944 0.068 Uiso 1 1 calc R U . . .
C33A C 0.01538(16) 0.62379(16) 0.89995(12) 0.0418(5) Uani 1 1 d . . . . .
H33A H -0.0061 0.5887 0.9374 0.050 Uiso 1 1 calc R U . . .
C34A C 0.17089(14) 0.44693(13) 0.89467(10) 0.0311(4) Uani 1 1 d . . . . .
C35A C 0.15098(15) 0.41365(15) 0.83852(11) 0.0389(5) Uani 1 1 d . . . . .
H35A H 0.1437 0.4561 0.8046 0.047 Uiso 1 1 calc R U . . .
C36A C 0.14169(18) 0.31821(17) 0.83207(14) 0.0528(7) Uani 1 1 d . . . . .
H36A H 0.1290 0.2958 0.7934 0.063 Uiso 1 1 calc R U . . .
C37A C 0.15072(19) 0.25631(17) 0.88097(16) 0.0612(8) Uani 1 1 d . . . . .
H37A H 0.1444 0.1912 0.8761 0.073 Uiso 1 1 calc R U . . .
C38A C 0.16894(19) 0.28843(17) 0.93709(15) 0.0581(7) Uani 1 1 d . . . . .
H38A H 0.1745 0.2457 0.9712 0.070 Uiso 1 1 calc R U . . .
C39A C 0.17922(16) 0.38360(15) 0.94381(12) 0.0411(5) Uani 1 1 d . . . . .
H39A H 0.1921 0.4054 0.9826 0.049 Uiso 1 1 calc R U . . .
C40A C 0.19005(14) 0.71693(13) 0.98745(9) 0.0279(4) Uani 1 1 d . . . . .
H40A H 0.1325 0.7007 0.9680 0.033 Uiso 1 1 calc R U . . .
C41A C 0.20367(14) 0.64447(13) 1.03897(9) 0.0283(4) Uani 1 1 d . . . . .
C42A C 0.29666(15) 0.61189(14) 1.05126(9) 0.0326(5) Uani 1 1 d . . . . .
H42A H 0.3550 0.6331 1.0256 0.039 Uiso 1 1 calc R U . . .
C43A C 0.30598(17) 0.54900(15) 1.10034(11) 0.0412(5) Uani 1 1 d . . . . .
H43A H 0.3704 0.5272 1.1079 0.049 Uiso 1 1 calc R U . . .
C44A C 0.22231(19) 0.51772(16) 1.13835(11) 0.0457(6) Uani 1 1 d . . . . .
H44A H 0.2288 0.4750 1.1723 0.055 Uiso 1 1 calc R U . . .
C45A C 0.12889(18) 0.54919(16) 1.12658(10) 0.0433(6) Uani 1 1 d . . . . .
H45A H 0.0709 0.5279 1.1526 0.052 Uiso 1 1 calc R U . . .
C46A C 0.11925(15) 0.61138(15) 1.07730(9) 0.0349(5) Uani 1 1 d . . . . .
H46A H 0.0547 0.6319 1.0693 0.042 Uiso 1 1 calc R U . . .
C47A C 0.16500(15) 0.81495(14) 1.01632(10) 0.0338(5) Uani 1 1 d . . . . .
H47C H 0.1046 0.8125 1.0494 0.041 Uiso 1 1 calc R U . . .
H47D H 0.2205 0.8298 1.0373 0.041 Uiso 1 1 calc R U . . .
C48A C 0.14675(16) 0.89523(14) 0.97040(10) 0.0375(5) Uani 1 1 d . . . . .
H48C H 0.1318 0.9544 0.9943 0.045 Uiso 1 1 calc R U . . .
H48D H 0.2090 0.9016 0.9395 0.045 Uiso 1 1 calc R U . . .
C49A C 0.06289(18) 0.88352(16) 0.93466(12) 0.0479(6) Uani 1 1 d . . . . .
H49C H 0.0008 0.8751 0.9653 0.057 Uiso 1 1 calc R U . . .
H49D H 0.0788 0.8259 0.9092 0.057 Uiso 1 1 calc R U . . .
C50A C 0.0449(2) 0.96666(19) 0.89125(14) 0.0593(7) Uani 1 1 d . . . . .
H50D H 0.1054 0.9742 0.8599 0.089 Uiso 1 1 calc R U . . .
H50E H 0.0280 1.0239 0.9162 0.089 Uiso 1 1 calc R U . . .
H50F H -0.0103 0.9555 0.8697 0.089 Uiso 1 1 calc R U . . .
C51A C 0.52442(16) 0.45625(14) 0.77370(10) 0.0377(5) Uani 1 1 d . . . . .
H51D H 0.4938 0.3963 0.7750 0.057 Uiso 1 1 calc R U . . .
H51E H 0.5900 0.4459 0.7862 0.057 Uiso 1 1 calc R U . . .
H51F H 0.5322 0.4827 0.7307 0.057 Uiso 1 1 calc R U . . .
H1 H 0.6397(18) 0.7360(16) 0.5978(12) 0.045(7) Uiso 1 1 d . . . . .
H1A H 0.3082(17) 0.7726(17) 0.9402(11) 0.046(7) Uiso 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
N1 C1 1.395(2) . ?
N1 C40 1.458(3) . ?
N1 H1 0.88(2) . ?
C1 C6 1.417(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.554(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(3) . ?
C4 C51 1.515(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C27 1.530(3) . ?
C7 C15 1.549(3) . ?
C7 C21 1.552(3) . ?
C7 C8 1.575(3) . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.389(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.371(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.387(3) . ?
C15 C16 1.397(3) . ?
C18 C19 1.374(4) . ?
C18 C17 1.386(3) . ?
C18 H18 0.9500 . ?
C17 C16 1.380(3) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
N1A C1A 1.392(2) . ?
N1A C40A 1.460(2) . ?
N1A H1A 0.86(2) . ?
C1A C6A 1.416(2) . ?
C1A C2A 1.432(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.393(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C34 1.525(3) . ?
C27 C28 1.528(3) . ?
C27 H27 1.0000 . ?
C29 C28 1.382(3) . ?
C29 C30 1.392(3) . ?
C29 H29 0.9500 . ?
C28 C33 1.391(3) . ?
C2A C3A 1.388(3) . ?
C2A C7A 1.559(2) . ?
C02Q C030 1.350(4) . ?
C02Q C02Y 1.403(4) . ?
C02Q H02Q 0.9500 . ?
C02R C032 1.375(4) . ?
C02R C02Y 1.376(4) . ?
C02R H02R 0.9500 . ?
C02Y C033 1.466(5) . ?
C030 C031 1.407(4) . ?
C030 H030 0.9500 . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C031 C032 1.349(4) . ?
C031 H031 0.9500 . ?
C31 C32 1.374(3) . ?
C31 H31 0.9500 . ?
C032 H032 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C033 H03A 0.9800 . ?
C033 H03B 0.9800 . ?
C033 H03C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C39 1.388(3) . ?
C34 C35 1.390(3) . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.516(3) . ?
C40 C47 1.538(3) . ?
C40 H40 1.0000 . ?
C3A C4A 1.386(3) . ?
C3A H3A 0.9500 . ?
C41 C42 1.386(3) . ?
C41 C46 1.391(3) . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.527(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.512(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.515(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C4A C5A 1.377(3) . ?
C4A C51A 1.508(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C5A C6A 1.394(3) . ?
C5A H5A 0.9500 . ?
C6A C27A 1.535(2) . ?
C7A C21A 1.542(3) . ?
C7A C15A 1.551(3) . ?
C7A C8A 1.576(2) . ?
C8A C9A 1.515(2) . ?
C8A H8AA 0.9900 . ?
C8A H8AC 0.9900 . ?
C9A C10A 1.387(3) . ?
C9A C14A 1.388(3) . ?
C10A C11A 1.385(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.376(4) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.373(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(3) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C20A 1.388(3) . ?
C15A C16A 1.396(3) . ?
C16A C17A 1.384(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.386(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.372(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.393(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C26A 1.399(3) . ?
C21A C22A 1.399(3) . ?
C22A C23A 1.389(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.378(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.380(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.523(3) . ?
C27A C34A 1.528(3) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.382(3) . ?
C28A C33A 1.395(3) . ?
C29A C30A 1.401(4) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.378(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.353(4) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.383(3) . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A C39A 1.385(3) . ?
C34A C35A 1.391(3) . ?
C35A C36A 1.391(3) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.370(4) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(4) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.391(3) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.520(3) . ?
C40A C47A 1.536(3) . ?
C40A H40A 1.0000 . ?
C41A C42A 1.385(3) . ?
C41A C46A 1.399(3) . ?
C42A C43A 1.383(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.379(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.382(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.381(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C47A C48A 1.526(3) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A C49A 1.513(3) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C50A 1.520(3) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 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
C1 N1 C40 131.39(16) . . ?
C1 N1 H1 112.5(16) . . ?
C40 N1 H1 112.2(16) . . ?
N1 C1 C6 123.69(17) . . ?
N1 C1 C2 117.52(17) . . ?
C6 C1 C2 118.61(17) . . ?
C3 C2 C1 118.45(17) . . ?
C3 C2 C7 120.49(17) . . ?
C1 C2 C7 121.04(16) . . ?
C4 C3 C2 123.43(19) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 117.21(18) . . ?
C5 C4 C51 121.80(19) . . ?
C3 C4 C51 120.99(19) . . ?
C4 C5 C6 123.16(19) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 118.93(18) . . ?
C5 C6 C27 118.33(17) . . ?
C1 C6 C27 122.39(16) . . ?
C15 C7 C21 117.01(16) . . ?
C15 C7 C2 106.75(16) . . ?
C21 C7 C2 110.98(15) . . ?
C15 C7 C8 106.45(15) . . ?
C21 C7 C8 105.31(16) . . ?
C2 C7 C8 110.17(15) . . ?
C9 C8 C7 116.98(16) . . ?
C9 C8 H8A 108.1 . . ?
C7 C8 H8A 108.1 . . ?
C9 C8 H8AB 108.1 . . ?
C7 C8 H8AB 108.1 . . ?
H8A C8 H8AB 107.3 . . ?
C10 C9 C14 117.6(2) . . ?
C10 C9 C8 120.3(2) . . ?
C14 C9 C8 121.96(19) . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C20 C15 C16 117.12(19) . . ?
C20 C15 C7 126.53(18) . . ?
C16 C15 C7 116.32(18) . . ?
C19 C18 C17 119.0(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C16 C17 C18 119.6(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C19 C20 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C1A N1A C40A 131.19(15) . . ?
C1A N1A H1A 112.8(16) . . ?
C40A N1A H1A 112.4(15) . . ?
N1A C1A C6A 123.55(16) . . ?
N1A C1A C2A 117.53(15) . . ?
C6A C1A C2A 118.75(16) . . ?
C15 C20 C19 120.7(2) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C21 C22 116.88(19) . . ?
C26 C21 C7 120.26(17) . . ?
C22 C21 C7 122.50(17) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 121.9(2) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C34 C27 C28 110.84(15) . . ?
C34 C27 C6 111.93(15) . . ?
C28 C27 C6 113.26(15) . . ?
C34 C27 H27 106.8 . . ?
C28 C27 H27 106.8 . . ?
C6 C27 H27 106.8 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C29 C28 C33 118.24(18) . . ?
C29 C28 C27 119.13(17) . . ?
C33 C28 C27 122.62(17) . . ?
C3A C2A C1A 118.61(16) . . ?
C3A C2A C7A 120.14(15) . . ?
C1A C2A C7A 121.24(15) . . ?
C030 C02Q C02Y 120.8(3) . . ?
C030 C02Q H02Q 119.6 . . ?
C02Y C02Q H02Q 119.6 . . ?
C032 C02R C02Y 120.9(3) . . ?
C032 C02R H02R 119.5 . . ?
C02Y C02R H02R 119.5 . . ?
C02R C02Y C02Q 117.7(3) . . ?
C02R C02Y C033 120.8(3) . . ?
C02Q C02Y C033 121.5(3) . . ?
C02Q C030 C031 120.9(3) . . ?
C02Q C030 H030 119.6 . . ?
C031 C030 H030 119.6 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C032 C031 C030 118.0(3) . . ?
C032 C031 H031 121.0 . . ?
C030 C031 H031 121.0 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C031 C032 C02R 121.7(3) . . ?
C031 C032 H032 119.1 . . ?
C02R C032 H032 119.1 . . ?
C31 C32 C33 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C02Y C033 H03A 109.5 . . ?
C02Y C033 H03B 109.5 . . ?
H03A C033 H03B 109.5 . . ?
C02Y C033 H03C 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C32 C33 C28 120.91(19) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C35 117.97(19) . . ?
C39 C34 C27 122.93(18) . . ?
C35 C34 C27 119.05(18) . . ?
C36 C35 C34 121.2(2) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.6(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C37 C38 C39 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.7(2) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
N1 C40 C41 114.98(16) . . ?
N1 C40 C47 108.29(16) . . ?
C41 C40 C47 108.84(16) . . ?
N1 C40 H40 108.2 . . ?
C41 C40 H40 108.2 . . ?
C47 C40 H40 108.2 . . ?
C4A C3A C2A 123.15(17) . . ?
C4A C3A H3A 118.4 . . ?
C2A C3A H3A 118.4 . . ?
C42 C41 C46 118.4(2) . . ?
C42 C41 C40 122.10(19) . . ?
C46 C41 C40 119.42(19) . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 119.9(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C41 C46 H46 119.6 . . ?
C48 C47 C40 115.85(17) . . ?
C48 C47 H47A 108.3 . . ?
C40 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C40 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C49 C48 C47 115.31(18) . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 113.35(19) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C5A C4A C3A 117.36(17) . . ?
C5A C4A C51A 121.99(17) . . ?
C3A C4A C51A 120.58(17) . . ?
C4 C51 H51A 109.5 . . ?
C4 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C4 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C4A C5A C6A 123.20(17) . . ?
C4A C5A H5A 118.4 . . ?
C6A C5A H5A 118.4 . . ?
C5A C6A C1A 118.87(16) . . ?
C5A C6A C27A 118.69(16) . . ?
C1A C6A C27A 122.36(16) . . ?
C21A C7A C15A 116.72(15) . . ?
C21A C7A C2A 111.13(15) . . ?
C15A C7A C2A 106.75(14) . . ?
C21A C7A C8A 105.53(14) . . ?
C15A C7A C8A 106.77(14) . . ?
C2A C7A C8A 109.76(14) . . ?
C9A C8A C7A 117.14(15) . . ?
C9A C8A H8AA 108.0 . . ?
C7A C8A H8AA 108.0 . . ?
C9A C8A H8AC 108.0 . . ?
C7A C8A H8AC 108.0 . . ?
H8AA C8A H8AC 107.3 . . ?
C10A C9A C14A 118.16(18) . . ?
C10A C9A C8A 122.02(18) . . ?
C14A C9A C8A 119.73(18) . . ?
C11A C10A C9A 120.8(2) . . ?
C11A C10A H10A 119.6 . . ?
C9A C10A H10A 119.6 . . ?
C12A C11A C10A 120.3(2) . . ?
C12A C11A H11A 119.9 . . ?
C10A C11A H11A 119.9 . . ?
C13A C12A C11A 119.7(2) . . ?
C13A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C12A C13A C14A 120.3(2) . . ?
C12A C13A H13A 119.9 . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A C9A 120.8(2) . . ?
C13A C14A H14A 119.6 . . ?
C9A C14A H14A 119.6 . . ?
C20A C15A C16A 117.24(18) . . ?
C20A C15A C7A 125.88(18) . . ?
C16A C15A C7A 116.88(16) . . ?
C17A C16A C15A 122.0(2) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C16A C17A C18A 119.5(2) . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A H17A 120.3 . . ?
C19A C18A C17A 119.7(2) . . ?
C19A C18A H18A 120.2 . . ?
C17A C18A H18A 120.2 . . ?
C18A C19A C20A 120.5(2) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C15A C20A C19A 121.1(2) . . ?
C15A C20A H20A 119.5 . . ?
C19A C20A H20A 119.5 . . ?
C26A C21A C22A 116.71(18) . . ?
C26A C21A C7A 119.96(16) . . ?
C22A C21A C7A 123.06(17) . . ?
C23A C22A C21A 121.4(2) . . ?
C23A C22A H22A 119.3 . . ?
C21A C22A H22A 119.3 . . ?
C24A C23A C22A 120.6(2) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 119.2(2) . . ?
C23A C24A H24A 120.4 . . ?
C25A C24A H24A 120.4 . . ?
C24A C25A C26A 120.3(2) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C21A 121.72(19) . . ?
C25A C26A H26A 119.1 . . ?
C21A C26A H26A 119.1 . . ?
C28A C27A C34A 111.48(15) . . ?
C28A C27A C6A 113.57(16) . . ?
C34A C27A C6A 112.52(16) . . ?
C28A C27A H27A 106.2 . . ?
C34A C27A H27A 106.2 . . ?
C6A C27A H27A 106.2 . . ?
C29A C28A C33A 117.8(2) . . ?
C29A C28A C27A 123.71(19) . . ?
C33A C28A C27A 118.45(18) . . ?
C28A C29A C30A 119.9(2) . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C31A C30A C29A 120.7(3) . . ?
C31A C30A H30A 119.7 . . ?
C29A C30A H30A 119.7 . . ?
C32A C31A C30A 119.7(3) . . ?
C32A C31A H31A 120.1 . . ?
C30A C31A H31A 120.1 . . ?
C31A C32A C33A 120.3(3) . . ?
C31A C32A H32A 119.9 . . ?
C33A C32A H32A 119.9 . . ?
C32A C33A C28A 121.5(2) . . ?
C32A C33A H33A 119.2 . . ?
C28A C33A H33A 119.2 . . ?
C39A C34A C35A 118.68(19) . . ?
C39A C34A C27A 119.24(19) . . ?
C35A C34A C27A 122.04(19) . . ?
C34A C35A C36A 120.1(2) . . ?
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C37A C36A C35A 120.6(2) . . ?
C37A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C36A C37A C38A 120.0(2) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 119.9(2) . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A H38A 120.1 . . ?
C34A C39A C38A 120.8(2) . . ?
C34A C39A H39A 119.6 . . ?
C38A C39A H39A 119.6 . . ?
N1A C40A C41A 114.86(16) . . ?
N1A C40A C47A 107.28(15) . . ?
C41A C40A C47A 109.80(16) . . ?
N1A C40A H40A 108.2 . . ?
C41A C40A H40A 108.2 . . ?
C47A C40A H40A 108.2 . . ?
C42A C41A C46A 118.14(19) . . ?
C42A C41A C40A 122.67(17) . . ?
C46A C41A C40A 119.15(18) . . ?
C43A C42A C41A 121.03(19) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C44A C43A C42A 120.4(2) . . ?
C44A C43A H43A 119.8 . . ?
C42A C43A H43A 119.8 . . ?
C43A C44A C45A 119.3(2) . . ?
C43A C44A H44A 120.3 . . ?
C45A C44A H44A 120.3 . . ?
C46A C45A C44A 120.5(2) . . ?
C46A C45A H45A 119.8 . . ?
C44A C45A H45A 119.8 . . ?
C45A C46A C41A 120.6(2) . . ?
C45A C46A H46A 119.7 . . ?
C41A C46A H46A 119.7 . . ?
C48A C47A C40A 115.96(17) . . ?
C48A C47A H47C 108.3 . . ?
C40A C47A H47C 108.3 . . ?
C48A C47A H47D 108.3 . . ?
C40A C47A H47D 108.3 . . ?
H47C C47A H47D 107.4 . . ?
C49A C48A C47A 114.83(18) . . ?
C49A C48A H48C 108.6 . . ?
C47A C48A H48C 108.6 . . ?
C49A C48A H48D 108.6 . . ?
C47A C48A H48D 108.6 . . ?
H48C C48A H48D 107.5 . . ?
C48A C49A C50A 113.0(2) . . ?
C48A C49A H49C 109.0 . . ?
C50A C49A H49C 109.0 . . ?
C48A C49A H49D 109.0 . . ?
C50A C49A H49D 109.0 . . ?
H49C C49A H49D 107.8 . . ?
C49A C50A H50D 109.5 . . ?
C49A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C4A C51A H51D 109.5 . . ?
C4A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C4A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jvr171130N1
_database_code_depnum_ccdc_archive 'CCDC 2087579'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 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         ?
_chemical_formula_sum            'C47 H41 N'
_chemical_formula_weight         619.81

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      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                   13.6239(5)
_cell_length_b                   16.2204(6)
_cell_length_c                   18.3295(8)
_cell_angle_alpha                111.979(2)
_cell_angle_beta                 96.405(2)
_cell_angle_gamma                104.882(2)
_cell_volume                     3531.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    122452
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.478
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.225
_exptl_absorpt_coefficient_mu    0.066
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.937
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            122452
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0900
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.226
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17644
_reflns_number_gt                11544
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_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)+(0.0540P)²+1.3363P] 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         17644
_refine_ls_number_parameters     867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1451
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.16983(12) 0.21495(11) 0.99085(9) 0.0233(3) Uani 1 1 d . . . . .
N1 N 0.20375(10) 0.27267(10) 0.94876(9) 0.0279(3) Uani 1 1 d . . . . .
C2 C 0.22704(12) 0.16119(11) 1.00918(10) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.10037(12) 0.11182(11) 1.08061(10) 0.0247(3) Uani 1 1 d . . . . .
C3 C 0.19201(13) 0.11228(11) 1.05455(10) 0.0271(3) Uani 1 1 d . . . . .
H3 H 0.232350 0.078016 1.068114 0.033 Uiso 1 1 calc R U . . .
C5 C 0.04393(12) 0.16354(10) 1.06097(9) 0.0233(3) Uani 1 1 d . . . . .
H5 H -0.019677 0.163410 1.077610 0.028 Uiso 1 1 calc R U . . .
C6 C 0.07731(11) 0.21561(10) 1.01772(9) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.32782(12) 0.15518(12) 0.98162(10) 0.0292(4) Uani 1 1 d . . . . .
H7 H 0.352173 0.209178 0.966793 0.035 Uiso 1 1 calc R U . . .
C9 C 0.36381(17) 0.07469(18) 0.84622(13) 0.0495(5) Uani 1 1 d . . . . .
H9 H 0.413308 0.133157 0.856111 0.059 Uiso 1 1 calc R U . . .
C8 C 0.31068(13) 0.06691(14) 0.90543(11) 0.0340(4) Uani 1 1 d . . . . .
C00Y C 0.54216(13) 0.60514(11) 0.62844(12) 0.0327(4) Uani 1 1 d . . . . .
H00A H 0.560859 0.610566 0.579943 0.049 Uiso 1 1 calc R U . . .
H00B H 0.605843 0.625458 0.670046 0.049 Uiso 1 1 calc R U . . .
H00C H 0.499261 0.644951 0.648871 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2755(2) -0.0875(2) 0.75871(14) 0.0660(8) Uani 1 1 d . . . . .
H11 H 0.262029 -0.139706 0.708249 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3451(2) -0.0019(2) 0.77328(14) 0.0654(8) Uani 1 1 d . . . . .
H10 H 0.380597 0.004722 0.733010 0.078 Uiso 1 1 calc R U . . .
C13 C 0.24248(14) -0.02030(14) 0.89048(12) 0.0400(5) Uani 1 1 d . . . . .
H13 H 0.206979 -0.027599 0.930552 0.048 Uiso 1 1 calc R U . . .
C12 C 0.22535(17) -0.09716(17) 0.81768(13) 0.0536(6) Uani 1 1 d . . . . .
H12 H 0.178838 -0.156694 0.808479 0.064 Uiso 1 1 calc R U . . .
C14 C 0.41346(12) 0.17137(12) 1.05165(10) 0.0284(4) Uani 1 1 d . . . . .
C15 C 0.45461(15) 0.26064(13) 1.11487(12) 0.0381(4) Uani 1 1 d . . . . .
H15 H 0.427631 0.308857 1.114014 0.046 Uiso 1 1 calc R U . . .
C16 C 0.53396(15) 0.28029(14) 1.17877(12) 0.0416(5) Uani 1 1 d . . . . .
H16 H 0.561963 0.341851 1.221064 0.050 Uiso 1 1 calc R U . . .
C17 C 0.57249(14) 0.21049(15) 1.18112(12) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.627515 0.223905 1.224816 0.048 Uiso 1 1 calc R U . . .
C19 C 0.45225(13) 0.10187(13) 1.05542(11) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.424571 0.040178 1.013297 0.039 Uiso 1 1 calc R U . . .
C18 C 0.53116(14) 0.12137(14) 1.12011(11) 0.0379(4) Uani 1 1 d . . . . .
H18 H 0.556786 0.072905 1.122268 0.045 Uiso 1 1 calc R U . . .
C1A C 0.36678(12) 0.31456(10) 0.56431(9) 0.0219(3) Uani 1 1 d . . . . .
N1A N 0.31378(10) 0.21735(9) 0.54578(8) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.01652(12) 0.27749(10) 1.00413(9) 0.0221(3) Uani 1 1 d . . . . .
H20 H 0.031638 0.285173 0.954468 0.027 Uiso 1 1 calc R U . . .
C21 C -0.10077(12) 0.22997(11) 0.98581(10) 0.0256(3) Uani 1 1 d . . . . .
C22 C -0.15878(14) 0.24606(13) 1.04388(13) 0.0373(4) Uani 1 1 d . . . . .
H22 H -0.125579 0.290496 1.097880 0.045 Uiso 1 1 calc R U . . .
C23 C -0.26498(16) 0.19797(15) 1.02409(17) 0.0524(6) Uani 1 1 d . . . . .
H23 H -0.303852 0.209742 1.064618 0.063 Uiso 1 1 calc R U . . .
C24 C -0.31416(16) 0.13369(16) 0.94659(18) 0.0592(7) Uani 1 1 d . . . . .
H24 H -0.386936 0.101024 0.933216 0.071 Uiso 1 1 calc R U . . .
C25 C -0.25761(17) 0.11686(15) 0.88852(16) 0.0578(6) Uani 1 1 d . . . . .
H25 H -0.291302 0.071938 0.834764 0.069 Uiso 1 1 calc R U . . .
C27 C 0.05424(12) 0.37594(11) 1.07260(10) 0.0237(3) Uani 1 1 d . . . . .
C26 C -0.15164(15) 0.16484(13) 0.90755(12) 0.0404(4) Uani 1 1 d . . . . .
H26 H -0.113446 0.152992 0.866567 0.048 Uiso 1 1 calc R U . . .
C29 C 0.04905(16) 0.53488(12) 1.12289(12) 0.0391(4) Uani 1 1 d . . . . .
H29 H 0.018902 0.579432 1.117095 0.047 Uiso 1 1 calc R U . . .
C28 C 0.01186(13) 0.44282(11) 1.06572(11) 0.0298(4) Uani 1 1 d . . . . .
H28 H -0.043710 0.424829 1.020861 0.036 Uiso 1 1 calc R U . . .
C2A C 0.31474(12) 0.38004(10) 0.56728(9) 0.0223(3) Uani 1 1 d . . . . .
C30 C 0.12952(17) 0.56232(13) 1.18814(12) 0.0446(5) Uani 1 1 d . . . . .
H30 H 0.156206 0.625955 1.226835 0.054 Uiso 1 1 calc R U . . .
C31 C 0.17112(16) 0.49674(13) 1.19691(12) 0.0417(5) Uani 1 1 d . . . . .
H31 H 0.226092 0.515198 1.242323 0.050 Uiso 1 1 calc R U . . .
C32 C 0.13345(13) 0.40388(11) 1.13999(10) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.162081 0.359123 1.147202 0.037 Uiso 1 1 calc R U . . .
C33 C 0.20260(14) 0.22180(14) 0.86305(11) 0.0377(4) Uani 1 1 d . . . . .
H33A H 0.227374 0.167857 0.857135 0.045 Uiso 1 1 calc R U . . .
H33B H 0.252513 0.264171 0.846877 0.045 Uiso 1 1 calc R U . . .
C34 C 0.09768(14) 0.18603(13) 0.80638(11) 0.0324(4) Uani 1 1 d . . . . .
C35 C 0.03984(19) 0.09169(15) 0.77322(13) 0.0540(6) Uani 1 1 d . . . . .
H35 H 0.066091 0.050141 0.788465 0.065 Uiso 1 1 calc R U . . .
C36 C -0.0538(2) 0.0567(2) 0.71925(17) 0.0799(9) Uani 1 1 d . . . . .
H36 H -0.091905 -0.008458 0.697513 0.096 Uiso 1 1 calc R U . . .
C37 C -0.0927(2) 0.1143(3) 0.69652(16) 0.0888(11) Uani 1 1 d . . . . .
H37 H -0.158385 0.089704 0.659291 0.107 Uiso 1 1 calc R U . . .
C38 C -0.0367(2) 0.2094(3) 0.72755(17) 0.0830(10) Uani 1 1 d . . . . .
H38 H -0.063359 0.249837 0.710882 0.100 Uiso 1 1 calc R U . . .
C39 C 0.05892(18) 0.24544(16) 0.78335(13) 0.0527(6) Uani 1 1 d . . . . .
H39 H 0.097142 0.310606 0.805355 0.063 Uiso 1 1 calc R U . . .
C40 C 0.29746(14) 0.35541(13) 0.99526(13) 0.0389(4) Uani 1 1 d . . . . .
H40A H 0.360084 0.335220 0.991237 0.047 Uiso 1 1 calc R U . . .
H40B H 0.294621 0.380604 1.052937 0.047 Uiso 1 1 calc R U . . .
C3A C 0.37341(12) 0.47348(11) 0.58991(10) 0.0248(3) Uani 1 1 d . . . . .
H3A H 0.337942 0.517676 0.593325 0.030 Uiso 1 1 calc R U . . .
C41 C 0.30886(14) 0.43269(13) 0.96716(12) 0.0368(4) Uani 1 1 d . . . . .
C42 C 0.3782(2) 0.44619(19) 0.9203(2) 0.0789(9) Uani 1 1 d . . . . .
H42 H 0.418024 0.404989 0.904309 0.095 Uiso 1 1 calc R U . . .
C43 C 0.3909(3) 0.5188(2) 0.8960(2) 0.0940(11) Uani 1 1 d . . . . .
H43 H 0.437780 0.526134 0.862508 0.113 Uiso 1 1 calc R U . . .
C44 C 0.3359(2) 0.57967(18) 0.92040(18) 0.0665(7) Uani 1 1 d . . . . .
H44 H 0.345286 0.630355 0.904874 0.080 Uiso 1 1 calc R U . . .
C45 C 0.26746(17) 0.56735(16) 0.96707(16) 0.0559(6) Uani 1 1 d . . . . .
H45 H 0.229285 0.609803 0.984372 0.067 Uiso 1 1 calc R U . . .
C46 C 0.25325(15) 0.49384(14) 0.98935(13) 0.0436(5) Uani 1 1 d . . . . .
H46 H 0.203852 0.485270 1.020777 0.052 Uiso 1 1 calc R U . . .
C47 C 0.06398(14) 0.05723(12) 1.12885(11) 0.0313(4) Uani 1 1 d . . . . .
H47A H 0.010977 -0.003038 1.092898 0.047 Uiso 1 1 calc R U . . .
H47B H 0.033885 0.093323 1.170879 0.047 Uiso 1 1 calc R U . . .
H47C H 0.123394 0.045915 1.154150 0.047 Uiso 1 1 calc R U . . .
C4A C 0.48139(12) 0.50428(10) 0.60760(10) 0.0256(3) Uani 1 1 d . . . . .
C5A C 0.53140(12) 0.43881(11) 0.60375(10) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.605534 0.458676 0.615713 0.032 Uiso 1 1 calc R U . . .
C6A C 0.47669(12) 0.34507(10) 0.58298(10) 0.0240(3) Uani 1 1 d . . . . .
C7A C 0.19574(12) 0.35315(11) 0.54522(10) 0.0241(3) Uani 1 1 d . . . . .
H7A H 0.167404 0.292235 0.549485 0.029 Uiso 1 1 calc R U . . .
C8A C 0.15566(12) 0.42386(12) 0.60574(10) 0.0280(4) Uani 1 1 d . . . . .
C9A C 0.1654(2) 0.43070(18) 0.68362(13) 0.0568(6) Uani 1 1 d . . . . .
H9A H 0.198715 0.393138 0.699223 0.068 Uiso 1 1 calc R U . . .
C10A C 0.1273(2) 0.4915(2) 0.73932(14) 0.0696(7) Uani 1 1 d . . . . .
H10A H 0.134891 0.495379 0.792788 0.083 Uiso 1 1 calc R U . . .
C11A C 0.07887(17) 0.54601(17) 0.71808(14) 0.0547(6) Uani 1 1 d . . . . .
H11A H 0.051581 0.586834 0.756167 0.066 Uiso 1 1 calc R U . . .
C12A C 0.07019(17) 0.54115(16) 0.64177(13) 0.0511(5) Uani 1 1 d . . . . .
H12A H 0.038132 0.579864 0.626863 0.061 Uiso 1 1 calc R U . . .
C13A C 0.10792(15) 0.47993(14) 0.58568(12) 0.0402(4) Uani 1 1 d . . . . .
H13A H 0.100615 0.476721 0.532439 0.048 Uiso 1 1 calc R U . . .
C14A C 0.15321(12) 0.33478(11) 0.45804(10) 0.0250(3) Uani 1 1 d . . . . .
C15A C 0.06100(14) 0.26222(13) 0.41466(12) 0.0389(4) Uani 1 1 d . . . . .
H15A H 0.024547 0.227146 0.440460 0.047 Uiso 1 1 calc R U . . .
C16A C 0.02080(16) 0.23976(15) 0.33424(13) 0.0499(5) Uani 1 1 d . . . . .
H16A H -0.042021 0.188959 0.305231 0.060 Uiso 1 1 calc R U . . .
C17A C 0.07142(16) 0.29062(15) 0.29643(12) 0.0458(5) Uani 1 1 d . . . . .
H17A H 0.044519 0.274867 0.241116 0.055 Uiso 1 1 calc R U . . .
C18A C 0.16118(15) 0.36438(15) 0.33927(12) 0.0414(5) Uani 1 1 d . . . . .
H18A H 0.195655 0.400919 0.313806 0.050 Uiso 1 1 calc R U . . .
C19A C 0.20223(13) 0.38627(12) 0.41933(11) 0.0321(4) Uani 1 1 d . . . . .
H19A H 0.264906 0.437353 0.448030 0.039 Uiso 1 1 calc R U . . .
C20A C 0.53673(12) 0.27770(11) 0.58278(10) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.489327 0.213411 0.544750 0.032 Uiso 1 1 calc R U . . .
C21A C 0.56194(13) 0.27493(12) 0.66458(11) 0.0316(4) Uani 1 1 d . . . . .
C22A C 0.59675(17) 0.20268(14) 0.66893(14) 0.0497(5) Uani 1 1 d . . . . .
H22A H 0.602026 0.155786 0.620779 0.060 Uiso 1 1 calc R U . . .
C23A C 0.6236(2) 0.19815(16) 0.74171(16) 0.0633(7) Uani 1 1 d . . . . .
H23A H 0.648069 0.148926 0.743353 0.076 Uiso 1 1 calc R U . . .
C24A C 0.61508(19) 0.26450(18) 0.81204(16) 0.0596(6) Uani 1 1 d . . . . .
H24A H 0.632859 0.260871 0.862106 0.071 Uiso 1 1 calc R U . . .
C25A C 0.58067(17) 0.33609(18) 0.80927(14) 0.0532(6) Uani 1 1 d . . . . .
H25A H 0.574535 0.382135 0.857581 0.064 Uiso 1 1 calc R U . . .
C26A C 0.55474(14) 0.34127(14) 0.73569(12) 0.0390(4) Uani 1 1 d . . . . .
H26A H 0.531705 0.391403 0.734566 0.047 Uiso 1 1 calc R U . . .
C27A C 0.63229(13) 0.29662(11) 0.54776(10) 0.0282(4) Uani 1 1 d . . . . .
C28A C 0.61814(15) 0.28493(13) 0.46801(11) 0.0369(4) Uani 1 1 d . . . . .
H28A H 0.549371 0.263930 0.435953 0.044 Uiso 1 1 calc R U . . .
C29A C 0.70269(18) 0.30339(14) 0.43435(13) 0.0481(5) Uani 1 1 d . . . . .
H29A H 0.691559 0.295554 0.379724 0.058 Uiso 1 1 calc R U . . .
C30A C 0.80319(17) 0.33317(15) 0.47991(16) 0.0527(6) Uani 1 1 d . . . . .
H30A H 0.861165 0.345429 0.456678 0.063 Uiso 1 1 calc R U . . .
C31A C 0.81866(16) 0.34486(15) 0.55837(15) 0.0519(6) Uani 1 1 d . . . . .
H31A H 0.887639 0.365449 0.589946 0.062 Uiso 1 1 calc R U . . .
C32A C 0.73408(14) 0.32681(13) 0.59231(12) 0.0386(4) Uani 1 1 d . . . . .
H32A H 0.745997 0.335268 0.647090 0.046 Uiso 1 1 calc R U . . .
C33A C 0.24831(12) 0.15896(11) 0.46354(10) 0.0266(3) Uani 1 1 d . . . . .
H33C H 0.203488 0.192760 0.449648 0.032 Uiso 1 1 calc R U . . .
H33D H 0.202136 0.099971 0.462100 0.032 Uiso 1 1 calc R U . . .
C34A C 0.31225(12) 0.13536(10) 0.40129(10) 0.0262(3) Uani 1 1 d . . . . .
C35A C 0.31021(14) 0.16714(11) 0.34112(11) 0.0324(4) Uani 1 1 d . . . . .
H35A H 0.268392 0.205254 0.338982 0.039 Uiso 1 1 calc R U . . .
C36A C 0.36895(15) 0.14380(13) 0.28353(11) 0.0404(5) Uani 1 1 d . . . . .
H36A H 0.366643 0.165646 0.242180 0.048 Uiso 1 1 calc R U . . .
C37A C 0.43018(15) 0.08923(13) 0.28653(12) 0.0423(5) Uani 1 1 d . . . . .
H37A H 0.471015 0.074154 0.247748 0.051 Uiso 1 1 calc R U . . .
C38A C 0.43236(15) 0.05643(13) 0.34568(12) 0.0402(5) Uani 1 1 d . . . . .
H38A H 0.474423 0.018426 0.347539 0.048 Uiso 1 1 calc R U . . .
C39A C 0.37340(13) 0.07871(12) 0.40244(11) 0.0324(4) Uani 1 1 d . . . . .
H39A H 0.374586 0.055128 0.442690 0.039 Uiso 1 1 calc R U . . .
C40A C 0.27263(15) 0.20120(12) 0.61187(11) 0.0334(4) Uani 1 1 d . . . . .
H40C H 0.212231 0.224304 0.618909 0.040 Uiso 1 1 calc R U . . .
H40D H 0.327124 0.237433 0.662863 0.040 Uiso 1 1 calc R U . . .
C41A C 0.23909(15) 0.09876(12) 0.59544(11) 0.0352(4) Uani 1 1 d . . . . .
C42A C 0.30915(16) 0.04894(14) 0.58394(12) 0.0410(5) Uani 1 1 d . . . . .
H42A H 0.380871 0.080913 0.590872 0.049 Uiso 1 1 calc R U . . .
C43A C 0.27579(19) -0.04676(15) 0.56248(14) 0.0517(6) Uani 1 1 d . . . . .
H43A H 0.323976 -0.080679 0.553622 0.062 Uiso 1 1 calc R U . . .
C44A C 0.1722(2) -0.09248(16) 0.55406(18) 0.0688(8) Uani 1 1 d . . . . .
H44A H 0.148544 -0.158367 0.538626 0.083 Uiso 1 1 calc R U . . .
C45A C 0.1031(2) -0.04328(17) 0.5679(2) 0.0819(9) Uani 1 1 d . . . . .
H45A H 0.031961 -0.074892 0.563158 0.098 Uiso 1 1 calc R U . . .
C46A C 0.13646(18) 0.05204(15) 0.58856(16) 0.0572(6) Uani 1 1 d . . . . .
H46A H 0.088076 0.085709 0.598141 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.405(2) . ?
C1 C2 1.411(2) . ?
C1 N1 1.443(2) . ?
N1 C33 1.472(2) . ?
N1 C40 1.476(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.529(2) . ?
C4 C3 1.385(2) . ?
C4 C5 1.386(2) . ?
C4 C47 1.507(2) . ?
C3 H3 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C20 1.524(2) . ?
C7 C8 1.521(3) . ?
C7 C14 1.528(2) . ?
C7 H7 1.0000 . ?
C9 C10 1.383(3) . ?
C9 C8 1.396(3) . ?
C9 H9 0.9500 . ?
C8 C13 1.385(3) . ?
C00Y C4A 1.508(2) . ?
C00Y H00A 0.9800 . ?
C00Y H00B 0.9800 . ?
C00Y H00C 0.9800 . ?
C11 C10 1.374(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C13 C12 1.387(3) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C14 C19 1.382(2) . ?
C14 C15 1.391(3) . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C19 C18 1.386(2) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C1A C6A 1.408(2) . ?
C1A C2A 1.409(2) . ?
C1A N1A 1.4431(19) . ?
N1A C33A 1.470(2) . ?
N1A C40A 1.471(2) . ?
C20 C21 1.521(2) . ?
C20 C27 1.524(2) . ?
C20 H20 1.0000 . ?
C21 C22 1.382(2) . ?
C21 C26 1.386(2) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C27 C32 1.388(2) . ?
C27 C28 1.391(2) . ?
C26 H26 0.9500 . ?
C29 C30 1.374(3) . ?
C29 C28 1.381(2) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C2A C3A 1.393(2) . ?
C2A C7A 1.530(2) . ?
C30 C31 1.377(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.500(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.379(3) . ?
C34 C35 1.382(3) . ?
C35 C36 1.362(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.350(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.504(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C3A C4A 1.383(2) . ?
C3A H3A 0.9500 . ?
C41 C46 1.370(3) . ?
C41 C42 1.376(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.365(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.375(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C4A C5A 1.387(2) . ?
C5A C6A 1.391(2) . ?
C5A H5A 0.9500 . ?
C6A C20A 1.523(2) . ?
C7A C14A 1.525(2) . ?
C7A C8A 1.532(2) . ?
C7A H7A 1.0000 . ?
C8A C13A 1.373(3) . ?
C8A C9A 1.378(3) . ?
C9A C10A 1.382(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.368(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.361(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.387(3) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A C19A 1.382(2) . ?
C14A C15A 1.383(2) . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.371(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.369(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.385(3) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.520(2) . ?
C20A C27A 1.526(2) . ?
C20A H20A 1.0000 . ?
C21A C26A 1.378(3) . ?
C21A C22A 1.397(3) . ?
C22A C23A 1.377(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.375(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.375(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.386(3) . ?
C27A C32A 1.389(2) . ?
C28A C29A 1.385(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.382(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.362(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.387(3) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.508(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C35A 1.382(2) . ?
C34A C39A 1.394(2) . ?
C35A C36A 1.394(3) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.374(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.383(3) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C40A C41A 1.505(2) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C46A 1.375(3) . ?
C41A C42A 1.386(3) . ?
C42A C43A 1.383(3) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.376(3) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.369(4) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.379(3) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?

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
C6 C1 C2 118.54(14) . . ?
C6 C1 N1 118.07(13) . . ?
C2 C1 N1 123.34(14) . . ?
C1 N1 C33 115.83(14) . . ?
C1 N1 C40 114.33(13) . . ?
C33 N1 C40 114.84(14) . . ?
C3 C2 C1 119.53(14) . . ?
C3 C2 C7 118.17(14) . . ?
C1 C2 C7 122.29(14) . . ?
C3 C4 C5 117.61(14) . . ?
C3 C4 C47 120.96(14) . . ?
C5 C4 C47 121.43(14) . . ?
C4 C3 C2 122.27(15) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C5 C6 122.17(14) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.83(14) . . ?
C5 C6 C20 119.61(13) . . ?
C1 C6 C20 120.46(13) . . ?
C8 C7 C14 114.29(13) . . ?
C8 C7 C2 112.84(14) . . ?
C14 C7 C2 110.82(14) . . ?
C8 C7 H7 106.1 . . ?
C14 C7 H7 106.1 . . ?
C2 C7 H7 106.1 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C13 C8 C9 118.17(19) . . ?
C13 C8 C7 123.44(16) . . ?
C9 C8 C7 118.35(18) . . ?
C4A C00Y H00A 109.5 . . ?
C4A C00Y H00B 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
C4A C00Y H00C 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C8 C13 C12 120.8(2) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C19 C14 C15 118.29(16) . . ?
C19 C14 C7 123.37(16) . . ?
C15 C14 C7 118.35(15) . . ?
C16 C15 C14 121.08(18) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.86(19) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.84(18) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C14 C19 C18 120.61(17) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C18 C19 120.30(18) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C6A C1A C2A 119.06(13) . . ?
C6A C1A N1A 117.25(13) . . ?
C2A C1A N1A 123.65(13) . . ?
C1A N1A C33A 116.52(12) . . ?
C1A N1A C40A 114.74(12) . . ?
C33A N1A C40A 116.54(13) . . ?
C21 C20 C27 113.12(13) . . ?
C21 C20 C6 111.78(12) . . ?
C27 C20 C6 112.24(12) . . ?
C21 C20 H20 106.4 . . ?
C27 C20 H20 106.4 . . ?
C6 C20 H20 106.4 . . ?
C22 C21 C26 118.21(17) . . ?
C22 C21 C20 123.31(16) . . ?
C26 C21 C20 118.44(16) . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.4(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C32 C27 C28 117.98(15) . . ?
C32 C27 C20 123.01(14) . . ?
C28 C27 C20 118.91(14) . . ?
C25 C26 C21 120.7(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C30 C29 C28 120.26(17) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C28 C27 121.22(16) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C3A C2A C1A 119.13(14) . . ?
C3A C2A C7A 117.86(13) . . ?
C1A C2A C7A 123.01(13) . . ?
C29 C30 C31 119.41(17) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.59(17) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.50(16) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N1 C33 C34 114.44(14) . . ?
N1 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N1 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C39 C34 C35 118.5(2) . . ?
C39 C34 C33 120.94(18) . . ?
C35 C34 C33 120.48(18) . . ?
C36 C35 C34 121.7(3) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.0(2) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.7(2) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
N1 C40 C41 113.77(15) . . ?
N1 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
N1 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C4A C3A C2A 122.44(14) . . ?
C4A C3A H3A 118.8 . . ?
C2A C3A H3A 118.8 . . ?
C46 C41 C42 117.69(18) . . ?
C46 C41 C40 121.30(17) . . ?
C42 C41 C40 120.98(18) . . ?
C41 C42 C43 121.2(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(2) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.34(19) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C4 C47 H47A 109.5 . . ?
C4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3A C4A C5A 117.70(14) . . ?
C3A C4A C00Y 120.93(14) . . ?
C5A C4A C00Y 121.36(14) . . ?
C4A C5A C6A 122.22(14) . . ?
C4A C5A H5A 118.9 . . ?
C6A C5A H5A 118.9 . . ?
C5A C6A C1A 119.43(14) . . ?
C5A C6A C20A 119.41(14) . . ?
C1A C6A C20A 121.14(13) . . ?
C14A C7A C2A 112.83(13) . . ?
C14A C7A C8A 112.25(13) . . ?
C2A C7A C8A 112.14(13) . . ?
C14A C7A H7A 106.3 . . ?
C2A C7A H7A 106.3 . . ?
C8A C7A H7A 106.3 . . ?
C13A C8A C9A 117.85(17) . . ?
C13A C8A C7A 123.05(16) . . ?
C9A C8A C7A 119.08(16) . . ?
C8A C9A C10A 120.9(2) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
C11A C10A C9A 120.5(2) . . ?
C11A C10A H10A 119.7 . . ?
C9A C10A H10A 119.7 . . ?
C12A C11A C10A 119.3(2) . . ?
C12A C11A H11A 120.4 . . ?
C10A C11A H11A 120.4 . . ?
C11A C12A C13A 120.3(2) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A H12A 119.8 . . ?
C8A C13A C12A 121.16(19) . . ?
C8A C13A H13A 119.4 . . ?
C12A C13A H13A 119.4 . . ?
C19A C14A C15A 117.78(16) . . ?
C19A C14A C7A 123.62(14) . . ?
C15A C14A C7A 118.61(15) . . ?
C14A C15A C16A 121.19(19) . . ?
C14A C15A H15A 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C17A C16A C15A 120.20(18) . . ?
C17A C16A H16A 119.9 . . ?
C15A C16A H16A 119.9 . . ?
C18A C17A C16A 119.26(19) . . ?
C18A C17A H17A 120.4 . . ?
C16A C17A H17A 120.4 . . ?
C17A C18A C19A 120.67(19) . . ?
C17A C18A H18A 119.7 . . ?
C19A C18A H18A 119.7 . . ?
C14A C19A C18A 120.87(17) . . ?
C14A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C21A C20A C6A 113.06(14) . . ?
C21A C20A C27A 113.29(13) . . ?
C6A C20A C27A 110.91(13) . . ?
C21A C20A H20A 106.3 . . ?
C6A C20A H20A 106.3 . . ?
C27A C20A H20A 106.3 . . ?
C26A C21A C22A 117.61(18) . . ?
C26A C21A C20A 123.65(16) . . ?
C22A C21A C20A 118.72(17) . . ?
C23A C22A C21A 121.3(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C24A C23A C22A 120.4(2) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C25A C24A C23A 119.5(2) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.1(2) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C21A C26A C25A 121.17(19) . . ?
C21A C26A H26A 119.4 . . ?
C25A C26A H26A 119.4 . . ?
C28A C27A C32A 117.63(17) . . ?
C28A C27A C20A 119.09(15) . . ?
C32A C27A C20A 123.27(16) . . ?
C29A C28A C27A 121.01(18) . . ?
C29A C28A H28A 119.5 . . ?
C27A C28A H28A 119.5 . . ?
C30A C29A C28A 120.2(2) . . ?
C30A C29A H29A 119.9 . . ?
C28A C29A H29A 119.9 . . ?
C31A C30A C29A 119.6(2) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C30A C31A C32A 120.3(2) . . ?
C30A C31A H31A 119.9 . . ?
C32A C31A H31A 119.9 . . ?
C31A C32A C27A 121.27(19) . . ?
C31A C32A H32A 119.4 . . ?
C27A C32A H32A 119.4 . . ?
N1A C33A C34A 112.33(13) . . ?
N1A C33A H33C 109.1 . . ?
C34A C33A H33C 109.1 . . ?
N1A C33A H33D 109.1 . . ?
C34A C33A H33D 109.1 . . ?
H33C C33A H33D 107.9 . . ?
C35A C34A C39A 118.46(16) . . ?
C35A C34A C33A 121.38(15) . . ?
C39A C34A C33A 120.15(15) . . ?
C34A C35A C36A 120.62(17) . . ?
C34A C35A H35A 119.7 . . ?
C36A C35A H35A 119.7 . . ?
C37A C36A C35A 120.05(18) . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C36A C37A C38A 120.00(18) . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A C39A 120.09(18) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A C34A 120.76(17) . . ?
C38A C39A H39A 119.6 . . ?
C34A C39A H39A 119.6 . . ?
N1A C40A C41A 111.83(14) . . ?
N1A C40A H40C 109.2 . . ?
C41A C40A H40C 109.2 . . ?
N1A C40A H40D 109.2 . . ?
C41A C40A H40D 109.2 . . ?
H40C C40A H40D 107.9 . . ?
C46A C41A C42A 118.77(18) . . ?
C46A C41A C40A 119.96(18) . . ?
C42A C41A C40A 121.22(17) . . ?
C43A C42A C41A 120.73(19) . . ?
C43A C42A H42A 119.6 . . ?
C41A C42A H42A 119.6 . . ?
C44A C43A C42A 119.4(2) . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?
C45A C44A C43A 120.2(2) . . ?
C45A C44A H44A 119.9 . . ?
C43A C44A H44A 119.9 . . ?
C44A C45A C46A 120.2(2) . . ?
C44A C45A H45A 119.9 . . ?
C46A C45A H45A 119.9 . . ?
C41A C46A C45A 120.6(2) . . ?
C41A C46A H46A 119.7 . . ?
C45A C46A H46A 119.7 . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.364
_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_jvr191008N1
_database_code_depnum_ccdc_archive 'CCDC 2087576'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_jvr191008N1         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.836 Why?
RESPONSE: poor weakly diffracting crystal
;
_vrf_PLAT911_jvr191008N1         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.594        818 Report
RESPONSE: poor weakly diffracting crystal
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H35 N'
_chemical_formula_weight         529.69

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      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                   10.9439(10)
_cell_length_b                   11.4579(10)
_cell_length_c                   12.4427(11)
_cell_angle_alpha                73.734(3)
_cell_angle_beta                 75.085(3)
_cell_angle_gamma                77.426(3)
_cell_volume                     1429.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6350
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_T_max  0.9583
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.516
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            11417
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_full        24.993
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.836
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.836
_reflns_number_total             4199
_reflns_number_gt                3297
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1531P)²+3.6856P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4199
_refine_ls_number_parameters     371
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3018
_refine_ls_wR_factor_gt          0.2892
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.084
_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
N1 N 0.3664(4) 0.6307(4) 0.3719(3) 0.0237(9) Uani 1 1 d . U . . .
H1A H 0.437469 0.582802 0.387254 0.028 Uiso 1 1 calc R U . . .
H1B H 0.331329 0.689998 0.407550 0.028 Uiso 1 1 calc R U . . .
C1 C 0.3091(4) 0.6124(4) 0.2904(4) 0.0160(10) Uani 1 1 d . U . . .
C2 C 0.3627(4) 0.5188(4) 0.2323(4) 0.0157(10) Uani 1 1 d . . . . .
C3 C 0.2966(4) 0.5039(4) 0.1548(4) 0.0156(10) Uani 1 1 d . . . . .
H3A H 0.331382 0.439931 0.115626 0.019 Uiso 1 1 calc R U . . .
C4 C 0.1840(4) 0.5778(4) 0.1334(4) 0.0165(10) Uani 1 1 d . . . . .
C5 C 0.1352(4) 0.6716(4) 0.1885(4) 0.0170(10) Uani 1 1 d . . . . .
H5A H 0.058153 0.723842 0.173649 0.020 Uiso 1 1 calc R U . . .
C6 C 0.1971(4) 0.6922(4) 0.2670(4) 0.0162(10) Uani 1 1 d . U . . .
C7 C 0.1160(5) 0.5565(5) 0.0506(4) 0.0220(11) Uani 1 1 d . U . . .
H7A H 0.094939 0.634598 -0.003615 0.033 Uiso 1 1 calc R U . . .
H7B H 0.037133 0.523836 0.093097 0.033 Uiso 1 1 calc R U . . .
H7C H 0.171978 0.497374 0.008552 0.033 Uiso 1 1 calc R U . . .
C8 C 0.1444(4) 0.7994(4) 0.3230(4) 0.0171(10) Uani 1 1 d . . . . .
H8A H 0.219967 0.836651 0.320370 0.021 Uiso 1 1 calc R U . . .
C9 C 0.0571(4) 0.9011(4) 0.2571(4) 0.0170(10) Uani 1 1 d . . . . .
C10 C 0.1118(5) 0.9815(5) 0.1589(4) 0.0284(12) Uani 1 1 d . . . . .
H10A H 0.202376 0.973040 0.135317 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0369(6) 1.0735(6) 0.0950(4) 0.0375(14) Uani 1 1 d . . . . .
H11A H 0.075995 1.127559 0.028158 0.045 Uiso 1 1 calc R U . . .
C12 C -0.0938(6) 1.0868(6) 0.1278(5) 0.0380(14) Uani 1 1 d . . . . .
H12A H -0.145379 1.150374 0.083963 0.046 Uiso 1 1 calc R U . . .
C13 C -0.1502(6) 1.0082(5) 0.2241(5) 0.0336(13) Uani 1 1 d . . . . .
H13A H -0.240912 1.016597 0.246287 0.040 Uiso 1 1 calc R U . . .
C14 C -0.0750(5) 0.9166(5) 0.2888(4) 0.0270(12) Uani 1 1 d . . . . .
H14A H -0.114919 0.863621 0.356129 0.032 Uiso 1 1 calc R U . . .
C15 C 0.0802(4) 0.7612(4) 0.4506(4) 0.0178(10) Uani 1 1 d . . . . .
C16 C 0.0163(5) 0.6615(5) 0.4938(4) 0.0260(12) Uani 1 1 d . . . . .
H16A H 0.015390 0.610989 0.445222 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0467(5) 0.6341(5) 0.6078(4) 0.0297(12) Uani 1 1 d . . . . .
H17A H -0.090932 0.565304 0.636746 0.036 Uiso 1 1 calc R U . . .
C18 C -0.0453(5) 0.7059(5) 0.6784(4) 0.0289(12) Uani 1 1 d . . . . .
H18A H -0.088222 0.686634 0.756416 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0182(6) 0.8061(6) 0.6369(5) 0.0346(13) Uani 1 1 d . . . . .
H19A H 0.019810 0.855570 0.686118 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0799(5) 0.8342(5) 0.5222(4) 0.0283(12) Uani 1 1 d . . . . .
H20A H 0.122251 0.904286 0.492936 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4934(5) 0.4380(5) 0.2449(4) 0.0207(11) Uani 1 1 d . . . . .
C22 C 0.5491(5) 0.3629(5) 0.1488(4) 0.0242(11) Uani 1 1 d . . . . .
H22A H 0.534152 0.419834 0.075576 0.029 Uiso 1 1 calc R U . . .
H22B H 0.643033 0.343682 0.142361 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5046(5) 0.2455(5) 0.1561(4) 0.0254(11) Uani 1 1 d . . . . .
C24 C 0.3948(5) 0.2052(5) 0.2289(4) 0.0287(12) Uani 1 1 d . . . . .
H24A H 0.340096 0.255273 0.276861 0.034 Uiso 1 1 calc R U . . .
C25 C 0.3637(6) 0.0923(5) 0.2328(5) 0.0345(13) Uani 1 1 d . . . . .
H25A H 0.286672 0.067490 0.281351 0.041 Uiso 1 1 calc R U . . .
C26 C 0.4429(6) 0.0170(5) 0.1674(5) 0.0368(13) Uani 1 1 d . . . . .
H26A H 0.423817 -0.061685 0.172705 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5520(6) 0.0574(6) 0.0930(5) 0.0359(13) Uani 1 1 d . . . . .
H27A H 0.607412 0.006994 0.045652 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5798(5) 0.1704(5) 0.0878(5) 0.0305(12) Uani 1 1 d . . . . .
H28A H 0.653654 0.197512 0.035117 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4899(5) 0.3417(5) 0.3619(4) 0.0236(11) Uani 1 1 d . . . . .
C30 C 0.3833(5) 0.3416(5) 0.4478(4) 0.0282(12) Uani 1 1 d . . . . .
H30A H 0.312771 0.406169 0.440214 0.034 Uiso 1 1 calc R U . . .
C31 C 0.3780(7) 0.2447(6) 0.5485(5) 0.0416(15) Uani 1 1 d . . . . .
H31A H 0.303753 0.245699 0.608265 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4747(6) 0.1527(6) 0.5606(5) 0.0430(15) Uani 1 1 d . . . . .
H32A H 0.467946 0.088094 0.628162 0.052 Uiso 1 1 calc R U . . .
C33 C 0.5871(6) 0.1495(6) 0.4750(5) 0.0385(14) Uani 1 1 d . . . . .
H33A H 0.656736 0.084109 0.483821 0.046 Uiso 1 1 calc R U . . .
C34 C 0.5932(5) 0.2440(5) 0.3780(5) 0.0287(12) Uani 1 1 d . . . . .
H34A H 0.669002 0.243761 0.319840 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5928(4) 0.5227(4) 0.2222(4) 0.0167(10) Uani 1 1 d . . . . .
C36 C 0.5923(5) 0.6250(4) 0.1278(4) 0.0191(10) Uani 1 1 d . . . . .
H36A H 0.530058 0.639705 0.082620 0.023 Uiso 1 1 calc R U . . .
C37 C 0.6801(5) 0.7041(5) 0.0997(4) 0.0282(12) Uani 1 1 d . . . . .
H37A H 0.676899 0.773515 0.036607 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7732(5) 0.6825(5) 0.1636(5) 0.0333(13) Uani 1 1 d . . . . .
H38A H 0.833761 0.737000 0.144738 0.040 Uiso 1 1 calc R U . . .
C39 C 0.7769(5) 0.5813(5) 0.2544(5) 0.0314(13) Uani 1 1 d . . . . .
H39A H 0.841463 0.565010 0.297462 0.038 Uiso 1 1 calc R U . . .
C40 C 0.6882(5) 0.5038(5) 0.2832(4) 0.0255(12) Uani 1 1 d . . . . .
H40A H 0.691953 0.435152 0.346932 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.403(6) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
C1 C2 1.400(6) . ?
C1 C6 1.403(6) . ?
C2 C3 1.409(6) . ?
C2 C21 1.545(7) . ?
C3 C4 1.376(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.373(6) . ?
C4 C7 1.513(6) . ?
C5 C6 1.417(6) . ?
C5 H5A 0.9500 . ?
C6 C8 1.514(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.524(7) . ?
C8 C15 1.542(6) . ?
C8 H8A 1.0000 . ?
C9 C14 1.383(7) . ?
C9 C10 1.391(7) . ?
C10 C11 1.380(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.369(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(7) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.375(7) . ?
C15 C20 1.382(7) . ?
C16 C17 1.388(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.366(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.378(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.391(8) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C35 1.534(7) . ?
C21 C29 1.558(7) . ?
C21 C22 1.585(7) . ?
C22 C23 1.501(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.371(7) . ?
C23 C24 1.387(8) . ?
C24 C25 1.393(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.365(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.389(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(8) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.364(7) . ?
C29 C34 1.418(7) . ?
C30 C31 1.421(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.327(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.407(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(8) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C40 1.390(6) . ?
C35 C36 1.408(7) . ?
C36 C37 1.377(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.389(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.375(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.370(8) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?

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
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C2 C1 N1 121.3(4) . . ?
C2 C1 C6 120.6(4) . . ?
N1 C1 C6 118.2(4) . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 C21 122.6(4) . . ?
C3 C2 C21 119.6(4) . . ?
C4 C3 C2 122.9(4) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C7 120.8(4) . . ?
C3 C4 C7 120.8(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 118.7(4) . . ?
C1 C6 C8 120.7(4) . . ?
C5 C6 C8 120.5(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 113.1(4) . . ?
C6 C8 C15 113.8(4) . . ?
C9 C8 C15 111.2(4) . . ?
C6 C8 H8A 106.0 . . ?
C9 C8 H8A 106.0 . . ?
C15 C8 H8A 106.0 . . ?
C14 C9 C10 117.7(5) . . ?
C14 C9 C8 123.3(4) . . ?
C10 C9 C8 119.0(4) . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 120.1(5) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C9 C14 C13 121.1(5) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C20 119.0(4) . . ?
C16 C15 C8 122.2(4) . . ?
C20 C15 C8 118.7(4) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
C18 C19 C20 119.5(5) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C15 C20 C19 120.5(5) . . ?
C15 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C35 C21 C2 108.5(4) . . ?
C35 C21 C29 112.1(4) . . ?
C2 C21 C29 113.7(4) . . ?
C35 C21 C22 102.9(4) . . ?
C2 C21 C22 112.7(4) . . ?
C29 C21 C22 106.4(4) . . ?
C23 C22 C21 121.9(4) . . ?
C23 C22 H22A 106.8 . . ?
C21 C22 H22A 106.8 . . ?
C23 C22 H22B 106.8 . . ?
C21 C22 H22B 106.8 . . ?
H22A C22 H22B 106.7 . . ?
C28 C23 C24 117.3(5) . . ?
C28 C23 C22 117.6(5) . . ?
C24 C23 C22 125.0(5) . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C26 C25 C24 120.6(6) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C23 C28 C27 122.3(6) . . ?
C23 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
C30 C29 C34 117.9(5) . . ?
C30 C29 C21 121.3(5) . . ?
C34 C29 C21 120.6(4) . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31A 119.4 . . ?
C30 C31 H31A 119.4 . . ?
C31 C32 C33 120.9(6) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 118.0(6) . . ?
C34 C33 H33A 121.0 . . ?
C32 C33 H33A 121.0 . . ?
C33 C34 C29 122.1(5) . . ?
C33 C34 H34A 118.9 . . ?
C29 C34 H34A 118.9 . . ?
C40 C35 C36 116.8(4) . . ?
C40 C35 C21 125.6(4) . . ?
C36 C35 C21 117.6(4) . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 119.3(5) . . ?
C39 C38 H38A 120.3 . . ?
C37 C38 H38A 120.3 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C35 122.0(5) . . ?
C39 C40 H40A 119.0 . . ?
C35 C40 H40A 119.0 . . ?

_refine_diff_density_max         0.564
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_jvr190812N1
_database_code_depnum_ccdc_archive 'CCDC 2087577'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H31 N O2'
_chemical_formula_weight         569.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.1041(5)
_cell_length_b                   16.6818(5)
_cell_length_c                   15.3349(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.6050(10)
_cell_angle_gamma                90
_cell_volume                     3095.18(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    74613
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.591
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.242
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.926
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            74613
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0743
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.442
_diffrn_reflns_theta_max         28.163
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7574
_reflns_number_gt                5581
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0539P)²+1.0610P] 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         7574
_refine_ls_number_parameters     398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1099
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_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
O1 O 0.63478(9) 0.43325(7) 0.89593(7) 0.0341(3) Uani 1 1 d . . . . .
N1 N 0.68358(9) 0.38922(7) 0.75860(7) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.61083(11) 0.43971(8) 0.70738(8) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.76301(10) 0.31634(6) 0.64806(7) 0.0352(3) Uani 1 1 d . . . . .
C2 C 0.49760(11) 0.42318(8) 0.70612(9) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.42701(12) 0.47396(8) 0.65905(9) 0.0256(3) Uani 1 1 d . . . . .
H3 H 0.3498 0.4638 0.6582 0.031 Uiso 1 1 calc R U . . .
C4 C 0.46705(12) 0.53926(8) 0.61310(9) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.58066(12) 0.55237(8) 0.61395(9) 0.0234(3) Uani 1 1 d . . . . .
H5 H 0.6087 0.5959 0.5814 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45454(12) 0.34757(8) 0.75033(9) 0.0256(3) Uani 1 1 d . . . . .
H7 H 0.5043 0.3381 0.8025 0.031 Uiso 1 1 calc R U . . .
C6 C 0.65459(11) 0.50390(8) 0.66084(8) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.32600(15) 0.41444(10) 0.85264(11) 0.0398(4) Uani 1 1 d . . . . .
H9 H 0.3886 0.4423 0.8759 0.048 Uiso 1 1 calc R U . . .
C8 C 0.33894(13) 0.35985(9) 0.78505(9) 0.0282(3) Uani 1 1 d . . . . .
C10 C 0.22261(18) 0.42870(12) 0.88653(13) 0.0513(5) Uani 1 1 d . . . . .
H10 H 0.2149 0.4660 0.9328 0.062 Uiso 1 1 calc R U . . .
C11 C 0.13087(17) 0.38859(13) 0.85290(13) 0.0517(5) Uani 1 1 d . . . . .
H11 H 0.0599 0.3987 0.8755 0.062 Uiso 1 1 calc R U . . .
C12 C 0.14284(15) 0.33418(12) 0.78676(12) 0.0453(4) Uani 1 1 d . . . . .
H12 H 0.0800 0.3064 0.7639 0.054 Uiso 1 1 calc R U . . .
C14 C 0.46911(12) 0.27559(9) 0.69061(10) 0.0275(3) Uani 1 1 d . . . . .
C13 C 0.24672(13) 0.31931(10) 0.75277(11) 0.0334(3) Uani 1 1 d . . . . .
H13 H 0.2541 0.2812 0.7073 0.040 Uiso 1 1 calc R U . . .
C16 C 0.45578(17) 0.21209(11) 0.54932(12) 0.0484(5) Uani 1 1 d . . . . .
H16 H 0.4334 0.2141 0.4895 0.058 Uiso 1 1 calc R U . . .
C15 C 0.43728(14) 0.27745(10) 0.60284(11) 0.0358(4) Uani 1 1 d . . . . .
H15 H 0.4025 0.3240 0.5793 0.043 Uiso 1 1 calc R U . . .
C17 C 0.50672(17) 0.14381(11) 0.58274(14) 0.0519(5) Uani 1 1 d . . . . .
H17 H 0.5201 0.0993 0.5459 0.062 Uiso 1 1 calc R U . . .
C18 C 0.53774(16) 0.14106(11) 0.66967(14) 0.0496(5) Uani 1 1 d . . . . .
H18 H 0.5720 0.0943 0.6931 0.059 Uiso 1 1 calc R U . . .
C19 C 0.51911(14) 0.20641(9) 0.72332(12) 0.0373(4) Uani 1 1 d . . . . .
H19 H 0.5408 0.2038 0.7833 0.045 Uiso 1 1 calc R U . . .
C20 C 0.77921(11) 0.51726(8) 0.66152(9) 0.0209(3) Uani 1 1 d . . . . .
H20 H 0.8137 0.4636 0.6520 0.025 Uiso 1 1 calc R U . . .
C21 C 0.81543(11) 0.57071(8) 0.58703(9) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.80706(13) 0.65369(9) 0.59233(10) 0.0292(3) Uani 1 1 d . . . . .
H22 H 0.7793 0.6776 0.6435 0.035 Uiso 1 1 calc R U . . .
C23 C 0.83856(14) 0.70190(10) 0.52410(10) 0.0354(4) Uani 1 1 d . . . . .
H23 H 0.8317 0.7585 0.5285 0.042 Uiso 1 1 calc R U . . .
C24 C 0.87987(14) 0.66824(11) 0.44969(10) 0.0377(4) Uani 1 1 d . . . . .
H24 H 0.9021 0.7015 0.4030 0.045 Uiso 1 1 calc R U . . .
C25 C 0.88868(14) 0.58632(12) 0.44346(10) 0.0402(4) Uani 1 1 d . . . . .
H25 H 0.9168 0.5629 0.3921 0.048 Uiso 1 1 calc R U . . .
C26 C 0.85670(12) 0.53734(10) 0.51190(10) 0.0302(3) Uani 1 1 d . . . . .
H26 H 0.8632 0.4808 0.5070 0.036 Uiso 1 1 calc R U . . .
C27 C 0.82660(11) 0.54849(8) 0.74837(9) 0.0214(3) Uani 1 1 d . . . . .
C28 C 0.93891(13) 0.54011(10) 0.76705(10) 0.0316(3) Uani 1 1 d . . . . .
H28 H 0.9838 0.5122 0.7273 0.038 Uiso 1 1 calc R U . . .
C29 C 0.98676(14) 0.57174(10) 0.84269(11) 0.0378(4) Uani 1 1 d . . . . .
H29 H 1.0639 0.5658 0.8542 0.045 Uiso 1 1 calc R U . . .
C30 C 0.92227(14) 0.61179(10) 0.90118(11) 0.0364(4) Uani 1 1 d . . . . .
H30 H 0.9547 0.6339 0.9529 0.044 Uiso 1 1 calc R U . . .
C31 C 0.81070(14) 0.61962(10) 0.88420(11) 0.0376(4) Uani 1 1 d . . . . .
H31 H 0.7660 0.6465 0.9249 0.045 Uiso 1 1 calc R U . . .
C32 C 0.76271(13) 0.58854(9) 0.80796(10) 0.0298(3) Uani 1 1 d . . . . .
H32 H 0.6856 0.5948 0.7967 0.036 Uiso 1 1 calc R U . . .
C33 C 0.38927(13) 0.59404(9) 0.56306(11) 0.0321(3) Uani 1 1 d . . . . .
H33A H 0.3666 0.5686 0.5078 0.048 Uiso 1 1 calc R U . . .
H33B H 0.4267 0.6448 0.5511 0.048 Uiso 1 1 calc R U . . .
H33C H 0.3239 0.6044 0.5977 0.048 Uiso 1 1 calc R U . . .
C34 C 0.68616(12) 0.38861(9) 0.85076(9) 0.0245(3) Uani 1 1 d . . . . .
C35 C 0.76091(11) 0.32121(9) 0.87656(9) 0.0260(3) Uani 1 1 d . . . . .
C36 C 0.78933(13) 0.29174(10) 0.95831(10) 0.0349(4) Uani 1 1 d . . . . .
H36 H 0.7624 0.3157 1.0097 0.042 Uiso 1 1 calc R U . . .
C37 C 0.85898(13) 0.22547(11) 0.96214(11) 0.0399(4) Uani 1 1 d . . . . .
H37 H 0.8800 0.2036 1.0174 0.048 Uiso 1 1 calc R U . . .
C38 C 0.89820(13) 0.19068(10) 0.88729(12) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.9466 0.1460 0.8922 0.047 Uiso 1 1 calc R U . . .
C39 C 0.86824(13) 0.21988(9) 0.80477(11) 0.0328(3) Uani 1 1 d . . . . .
H39 H 0.8944 0.1957 0.7532 0.039 Uiso 1 1 calc R U . . .
C40 C 0.79878(12) 0.28567(9) 0.80134(9) 0.0259(3) Uani 1 1 d . . . . .
C41 C 0.75005(12) 0.32847(8) 0.72454(9) 0.0244(3) 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
O1 C34 1.2022(17) . ?
N1 C41 1.4039(18) . ?
N1 C34 1.4127(17) . ?
N1 C1 1.4364(17) . ?
C1 C2 1.3976(19) . ?
C1 C6 1.3991(18) . ?
O2 C41 1.2048(17) . ?
C2 C3 1.3907(19) . ?
C2 C7 1.5303(18) . ?
C3 C4 1.3919(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 C33 1.507(2) . ?
C5 C6 1.3914(19) . ?
C5 H5 0.9500 . ?
C7 C14 1.523(2) . ?
C7 C8 1.525(2) . ?
C7 H7 1.0000 . ?
C6 C20 1.5246(19) . ?
C9 C10 1.389(3) . ?
C9 C8 1.392(2) . ?
C9 H9 0.9500 . ?
C8 C13 1.385(2) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C14 C19 1.390(2) . ?
C14 C15 1.390(2) . ?
C13 H13 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C15 1.387(2) . ?
C16 H16 0.9500 . ?
C15 H15 0.9500 . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.5232(18) . ?
C20 C27 1.5268(19) . ?
C20 H20 1.0000 . ?
C21 C26 1.385(2) . ?
C21 C22 1.390(2) . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.385(2) . ?
C27 C28 1.388(2) . ?
C28 C29 1.386(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.374(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.490(2) . ?
C35 C36 1.381(2) . ?
C35 C40 1.386(2) . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.485(2) . ?

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
C41 N1 C34 111.72(11) . . ?
C41 N1 C1 124.67(11) . . ?
C34 N1 C1 123.18(11) . . ?
C2 C1 C6 121.95(12) . . ?
C2 C1 N1 118.54(12) . . ?
C6 C1 N1 119.51(12) . . ?
C3 C2 C1 118.35(12) . . ?
C3 C2 C7 121.34(12) . . ?
C1 C2 C7 120.17(12) . . ?
C2 C3 C4 121.47(13) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 118.43(13) . . ?
C3 C4 C33 120.74(13) . . ?
C5 C4 C33 120.83(13) . . ?
C6 C5 C4 122.30(13) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C14 C7 C8 116.02(12) . . ?
C14 C7 C2 109.67(11) . . ?
C8 C7 C2 111.79(11) . . ?
C14 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C2 C7 H7 106.2 . . ?
C5 C6 C1 117.46(12) . . ?
C5 C6 C20 122.72(12) . . ?
C1 C6 C20 119.81(12) . . ?
C10 C9 C8 120.80(18) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C13 C8 C9 118.64(15) . . ?
C13 C8 C7 123.23(14) . . ?
C9 C8 C7 118.13(14) . . ?
C11 C10 C9 119.99(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.68(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.55(18) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C19 C14 C15 118.29(15) . . ?
C19 C14 C7 119.60(14) . . ?
C15 C14 C7 122.07(13) . . ?
C8 C13 C12 120.33(17) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C17 C16 C15 120.31(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C15 C14 120.71(16) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C18 C17 C16 119.48(17) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 120.26(17) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.95(17) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C21 C20 C6 112.70(11) . . ?
C21 C20 C27 110.21(11) . . ?
C6 C20 C27 113.78(11) . . ?
C21 C20 H20 106.5 . . ?
C6 C20 H20 106.5 . . ?
C27 C20 H20 106.5 . . ?
C26 C21 C22 118.51(13) . . ?
C26 C21 C20 120.43(13) . . ?
C22 C21 C20 121.06(12) . . ?
C23 C22 C21 120.86(14) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.27(15) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.56(15) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.46(15) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.33(15) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C32 C27 C28 118.28(13) . . ?
C32 C27 C20 122.48(13) . . ?
C28 C27 C20 119.17(12) . . ?
C29 C28 C27 121.20(14) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.88(15) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 119.62(15) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.58(15) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 120.43(14) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C4 C33 H33A 109.5 . . ?
C4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C34 N1 125.07(13) . . ?
O1 C34 C35 129.40(13) . . ?
N1 C34 C35 105.51(11) . . ?
C36 C35 C40 121.56(14) . . ?
C36 C35 C34 130.07(14) . . ?
C40 C35 C34 108.32(12) . . ?
C35 C36 C37 117.17(15) . . ?
C35 C36 H36 121.4 . . ?
C37 C36 H36 121.4 . . ?
C38 C37 C36 121.38(15) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 121.35(15) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 117.02(15) . . ?
C40 C39 H39 121.5 . . ?
C38 C39 H39 121.5 . . ?
C39 C40 C35 121.51(14) . . ?
C39 C40 C41 129.74(14) . . ?
C35 C40 C41 108.73(12) . . ?
O2 C41 N1 125.10(13) . . ?
O2 C41 C40 129.17(13) . . ?
N1 C41 C40 105.73(11) . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.046

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_jvr210407P1_10
_database_code_depnum_ccdc_archive 'CCDC 2087578'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2021-06-02 deposited with the CCDC.	2021-09-03 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         ?
_chemical_formula_sum            'C40 H33 Cl N P'
_chemical_formula_weight         594.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.622(2)
_cell_length_b                   19.654(2)
_cell_length_c                   18.335(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.724(9)
_cell_angle_gamma                90
_cell_volume                     3096.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    72188
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.865
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            72188
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.353
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7109
_reflns_number_gt                4960
_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       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0623P)²+2.6128P] 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         7109
_refine_ls_number_parameters     389
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1510
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.068
_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
P1 P 0.52047(10) 0.28880(4) 0.22232(4) 0.03336(19) Uani 1 1 d . . . . .
Cl1 Cl 0.72958(12) 0.24151(4) 0.25990(5) 0.0567(3) Uani 1 1 d . . . . .
N1 N 0.5158(2) 0.36218(10) 0.24580(10) 0.0219(4) Uani 1 1 d . . . . .
C1 C 0.5964(2) 0.41700(11) 0.27957(12) 0.0159(4) Uani 1 1 d . . . . .
C2 C 0.6527(3) 0.46951(11) 0.23622(12) 0.0166(4) Uani 1 1 d . . . . .
C3 C 0.7344(3) 0.52194(11) 0.27325(12) 0.0181(5) Uani 1 1 d . . . . .
H3 H 0.777674 0.556843 0.245364 0.022 Uiso 1 1 calc R U . . .
C5 C 0.6940(3) 0.47388(11) 0.39000(12) 0.0178(5) Uani 1 1 d . . . . .
H5 H 0.706243 0.476137 0.441911 0.021 Uiso 1 1 calc R U . . .
C4 C 0.7557(3) 0.52552(11) 0.34907(12) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.6371(3) 0.46437(11) 0.15151(12) 0.0181(5) Uani 1 1 d . . . . .
C6 C 0.6150(2) 0.41925(11) 0.35655(12) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.3446(3) 0.50771(12) 0.14401(12) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.4622(3) 0.45747(12) 0.11977(12) 0.0217(5) Uani 1 1 d . . . . .
H8A H 0.460119 0.460119 0.065774 0.026 Uiso 1 1 calc R U . . .
H8B H 0.426312 0.411313 0.131941 0.026 Uiso 1 1 calc R U . . .
C10 C 0.2699(3) 0.49804(13) 0.20754(13) 0.0242(5) Uani 1 1 d . . . . .
H10 H 0.298767 0.460746 0.238719 0.029 Uiso 1 1 calc R U . . .
C11 C 0.1538(3) 0.54211(14) 0.22603(14) 0.0292(6) Uani 1 1 d . . . . .
H11 H 0.104379 0.534804 0.269799 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1092(3) 0.59661(14) 0.18134(15) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.029484 0.626646 0.194125 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1819(3) 0.60678(13) 0.11811(15) 0.0307(6) Uani 1 1 d . . . . .
H13 H 0.151862 0.643971 0.086993 0.037 Uiso 1 1 calc R U . . .
C14 C 0.2981(3) 0.56325(13) 0.09964(13) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.347441 0.571142 0.055969 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7305(3) 0.40110(11) 0.13094(12) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.6735(3) 0.35321(12) 0.07919(13) 0.0267(5) Uani 1 1 d . . . . .
H16 H 0.571296 0.358066 0.056114 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7658(4) 0.29808(13) 0.06107(15) 0.0348(6) Uani 1 1 d . . . . .
H17 H 0.725212 0.265490 0.026288 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9145(4) 0.29072(14) 0.09317(16) 0.0374(7) Uani 1 1 d . . . . .
H18 H 0.976959 0.253402 0.080474 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9726(3) 0.33806(14) 0.14408(16) 0.0350(6) Uani 1 1 d . . . . .
H19 H 1.075531 0.333452 0.166303 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8805(3) 0.39242(13) 0.16283(13) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.921467 0.424308 0.198297 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6999(3) 0.52763(11) 0.11315(12) 0.0189(5) Uani 1 1 d . . . . .
C22 C 0.7984(3) 0.52082(12) 0.05698(12) 0.0218(5) Uani 1 1 d . . . . .
H22 H 0.839008 0.477211 0.046849 0.026 Uiso 1 1 calc R U . . .
C23 C 0.8385(3) 0.57619(13) 0.01553(13) 0.0260(5) Uani 1 1 d . . . . .
H23 H 0.905439 0.569966 -0.022578 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7824(3) 0.63985(13) 0.02912(14) 0.0282(6) Uani 1 1 d . . . . .
H24 H 0.809218 0.677660 0.000422 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6862(3) 0.64818(13) 0.08523(14) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.647376 0.692129 0.095311 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6458(3) 0.59293(12) 0.12701(13) 0.0237(5) Uani 1 1 d . . . . .
H26 H 0.580322 0.599707 0.165592 0.028 Uiso 1 1 calc R U . . .
C27 C 0.8423(3) 0.58461(13) 0.38576(14) 0.0288(6) Uani 1 1 d . . . . .
H27A H 0.940852 0.591320 0.363630 0.043 Uiso 1 1 calc R U . . .
H27B H 0.863483 0.574998 0.438076 0.043 Uiso 1 1 calc R U . . .
H27C H 0.778932 0.625903 0.379390 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5453(3) 0.36222(11) 0.40004(12) 0.0171(5) Uani 1 1 d . . . . .
H28 H 0.576977 0.318805 0.377013 0.020 Uiso 1 1 calc R U . . .
C29 C 0.6115(3) 0.35879(10) 0.47979(12) 0.0166(5) Uani 1 1 d . . . . .
C30 C 0.7471(3) 0.32230(12) 0.49658(13) 0.0230(5) Uani 1 1 d . . . . .
H30 H 0.797681 0.301374 0.458284 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8107(3) 0.31569(13) 0.56833(14) 0.0294(6) Uani 1 1 d . . . . .
H31 H 0.903326 0.290116 0.578813 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7392(3) 0.34626(13) 0.62423(13) 0.0291(6) Uani 1 1 d . . . . .
H32 H 0.781665 0.341448 0.673437 0.035 Uiso 1 1 calc R U . . .
C33 C 0.6057(3) 0.38390(13) 0.60846(13) 0.0275(6) Uani 1 1 d . . . . .
H33 H 0.557166 0.405796 0.646779 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5420(3) 0.38987(12) 0.53648(13) 0.0235(5) Uani 1 1 d . . . . .
H34 H 0.449504 0.415612 0.526135 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3688(3) 0.36344(13) 0.39087(12) 0.0226(5) Uani 1 1 d . . . . .
C36 C 0.2852(3) 0.42339(15) 0.39383(14) 0.0317(6) Uani 1 1 d . . . . .
H36 H 0.338833 0.465105 0.403228 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1241(3) 0.4232(2) 0.38320(17) 0.0506(9) Uani 1 1 d . . . . .
H37 H 0.067979 0.464511 0.386746 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0449(4) 0.3632(2) 0.3675(2) 0.0647(11) Uani 1 1 d . . . . .
H38 H -0.065279 0.363289 0.358934 0.078 Uiso 1 1 calc R U . . .
C39 C 0.1269(4) 0.3031(2) 0.3643(2) 0.0613(10) Uani 1 1 d . . . . .
H39 H 0.072833 0.261727 0.353715 0.074 Uiso 1 1 calc R U . . .
C40 C 0.2880(4) 0.30280(16) 0.37659(16) 0.0401(7) Uani 1 1 d . . . . .
H40 H 0.343390 0.261094 0.375233 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.506(2) . ?
P1 Cl1 2.0940(13) . ?
N1 C1 1.399(3) . ?
C1 C6 1.408(3) . ?
C1 C2 1.413(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.551(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C5 C6 1.387(3) . ?
C5 C4 1.394(3) . ?
C5 H5 0.9500 . ?
C4 C27 1.509(3) . ?
C7 C15 1.545(3) . ?
C7 C21 1.548(3) . ?
C7 C8 1.577(3) . ?
C6 C28 1.527(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.400(3) . ?
C9 C8 1.509(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.386(4) . ?
C15 C16 1.397(3) . ?
C16 C17 1.401(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C35 1.518(3) . ?
C28 C29 1.527(3) . ?
C28 H28 1.0000 . ?
C29 C34 1.384(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.377(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 C40 1.394(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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 P1 Cl1 111.94(9) . . ?
C1 N1 P1 147.11(18) . . ?
N1 C1 C6 118.63(19) . . ?
N1 C1 C2 119.66(19) . . ?
C6 C1 C2 121.7(2) . . ?
C3 C2 C1 116.71(19) . . ?
C3 C2 C7 122.34(19) . . ?
C1 C2 C7 120.68(19) . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C27 120.3(2) . . ?
C5 C4 C27 121.2(2) . . ?
C15 C7 C21 109.05(18) . . ?
C15 C7 C2 107.02(17) . . ?
C21 C7 C2 113.44(18) . . ?
C15 C7 C8 110.03(18) . . ?
C21 C7 C8 105.13(18) . . ?
C2 C7 C8 112.14(18) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C28 122.50(19) . . ?
C1 C6 C28 118.90(19) . . ?
C10 C9 C14 117.6(2) . . ?
C10 C9 C8 121.8(2) . . ?
C14 C9 C8 120.4(2) . . ?
C9 C8 C7 118.73(19) . . ?
C9 C8 H8A 107.6 . . ?
C7 C8 H8A 107.6 . . ?
C9 C8 H8B 107.6 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.1 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 121.3(2) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C20 C15 C16 117.9(2) . . ?
C20 C15 C7 118.9(2) . . ?
C16 C15 C7 123.1(2) . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 121.5(2) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C26 117.1(2) . . ?
C22 C21 C7 121.0(2) . . ?
C26 C21 C7 121.4(2) . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.0(2) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C35 C28 C29 113.53(18) . . ?
C35 C28 C6 111.40(18) . . ?
C29 C28 C6 113.59(18) . . ?
C35 C28 H28 105.8 . . ?
C29 C28 H28 105.8 . . ?
C6 C28 H28 105.8 . . ?
C34 C29 C30 118.2(2) . . ?
C34 C29 C28 123.3(2) . . ?
C30 C29 C28 118.6(2) . . ?
C29 C30 C31 121.3(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.9(2) . . ?
C29 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C40 118.8(2) . . ?
C36 C35 C28 122.0(2) . . ?
C40 C35 C28 119.2(2) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C38 C37 C36 120.3(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.058

