# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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__ortho_1_19srv075
_database_code_depnum_ccdc_archive 'CCDC 1917139'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N2'
_chemical_formula_sum            'C30 H34 N2'
_chemical_formula_weight         422.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H34 N2'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4617(13)
_cell_length_b                   13.9720(8)
_cell_length_c                   11.5956(15)
_cell_angle_alpha                90
_cell_angle_beta                 100.466(8)
_cell_angle_gamma                90
_cell_volume                     2463.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1132
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      19.5180
_cell_measurement_theta_min      2.3010
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2040
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22729
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00    3.20   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  124.0000  -50.0000 294

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00    0.40   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  -77.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
  3 omega -104.00  -74.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -28.3337  178.0000   30.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   64.50   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   21.10   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587 -100.0000 -120.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega    6.00   96.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000  120.0000 300

#__ type_ start__ end____ width___ exp.time_
  7 omega  -42.00   52.20   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587  -38.0000  150.0000 314

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   96.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       28.9587   38.0000  -30.0000 310
;
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0002573000
_diffrn_orient_matrix_UB_12      -0.0026459000
_diffrn_orient_matrix_UB_13      -0.0610501000
_diffrn_orient_matrix_UB_21      -0.0464520000
_diffrn_orient_matrix_UB_22      -0.0043689000
_diffrn_orient_matrix_UB_23      -0.0113232000
_diffrn_orient_matrix_UB_31      -0.0040392000
_diffrn_orient_matrix_UB_32      0.0505171000
_diffrn_orient_matrix_UB_33      -0.0040338000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tubeEnhance (Mo) X-ray Source'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2096
_reflns_number_total             5379
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2091
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C26(H26), C27(H27),
 C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.33395(18) 0.33192(18) 0.7452(3) 0.0264(8) Uani 1 1 d . . . . .
N2 N 0.5331(2) 0.3765(2) 0.9455(4) 0.0489(10) Uani 1 1 d . . . . .
C1 C 0.3263(2) 0.4054(2) 0.6586(4) 0.0253(9) Uani 1 1 d . . . . .
C2 C 0.3779(2) 0.4039(2) 0.5727(4) 0.0285(10) Uani 1 1 d . . . . .
H2 H 0.422024 0.356244 0.574797 0.034 Uiso 1 1 calc R . . . .
C3 C 0.3657(2) 0.4715(2) 0.4838(3) 0.0276(9) Uani 1 1 d . . . . .
H3 H 0.401968 0.469714 0.425994 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3008(2) 0.5425(2) 0.4774(4) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.2541(2) 0.5448(2) 0.5678(4) 0.0267(9) Uani 1 1 d . . . . .
H5 H 0.210990 0.593407 0.566288 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2660(2) 0.4803(2) 0.6619(3) 0.0235(9) Uani 1 1 d . . . . .
C7 C 0.2238(2) 0.4920(2) 0.7687(4) 0.0280(9) Uani 1 1 d . . . . .
C8 C 0.2052(2) 0.3929(2) 0.8158(4) 0.0268(9) Uani 1 1 d . . . . .
C9 C 0.1372(2) 0.3758(2) 0.8762(4) 0.0291(9) Uani 1 1 d . . . . .
H9 H 0.097911 0.426778 0.883521 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1231(2) 0.2881(2) 0.9268(3) 0.0279(9) Uani 1 1 d . . . . .
C11 C 0.1827(2) 0.2168(2) 0.9172(3) 0.0288(9) Uani 1 1 d . . . . .
H11 H 0.176632 0.156508 0.952751 0.035 Uiso 1 1 calc R . . . .
C12 C 0.2513(2) 0.2305(2) 0.8569(4) 0.0287(10) Uani 1 1 d . . . . .
H12 H 0.290470 0.179159 0.850501 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2638(2) 0.3186(2) 0.8056(3) 0.0252(9) Uani 1 1 d . . . . .
C14 C 0.2924(2) 0.5416(2) 0.8648(4) 0.0357(10) Uani 1 1 d . . . . .
H14A H 0.345414 0.501824 0.882485 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.267392 0.549823 0.935946 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.307748 0.604299 0.836458 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.1417(2) 0.5545(2) 0.7444(4) 0.0355(11) Uani 1 1 d . . . . .
H15A H 0.156688 0.617070 0.715162 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.118576 0.563201 0.817001 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.096997 0.523590 0.685407 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.2816(2) 0.6092(2) 0.3710(4) 0.0318(10) Uani 1 1 d . . . . .
C17 C 0.3662(2) 0.6509(3) 0.3426(4) 0.0441(12) Uani 1 1 d . . . . .
H17A H 0.394974 0.690261 0.408490 0.066 Uiso 1 1 calc GR . . . .
H17B H 0.352446 0.690541 0.271945 0.066 Uiso 1 1 calc GR . . . .
H17C H 0.405551 0.598766 0.329193 0.066 Uiso 1 1 calc GR . . . .
C18 C 0.2347(3) 0.5513(3) 0.2657(4) 0.0449(12) Uani 1 1 d . . . . .
H18A H 0.271889 0.497267 0.251646 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.223701 0.592369 0.196115 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.178703 0.527187 0.282155 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.2211(3) 0.6925(3) 0.3921(4) 0.0504(13) Uani 1 1 d . . . . .
H19A H 0.164331 0.667009 0.403899 0.076 Uiso 1 1 calc GR . . . .
H19B H 0.212084 0.735128 0.323872 0.076 Uiso 1 1 calc GR . . . .
H19C H 0.248517 0.728259 0.461912 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.0465(2) 0.2765(3) 0.9934(4) 0.0351(10) Uani 1 1 d . . . . .
C21 C 0.0399(3) 0.1738(3) 1.0368(4) 0.0543(14) Uani 1 1 d . . . . .
H21A H 0.028197 0.130288 0.969417 0.081 Uiso 1 1 calc GR . . . .
H21B H -0.008161 0.169425 1.081237 0.081 Uiso 1 1 calc GR . . . .
H21C H 0.095348 0.155798 1.087416 0.081 Uiso 1 1 calc GR . . . .
C22 C 0.0609(3) 0.3427(3) 1.1007(4) 0.0501(13) Uani 1 1 d . . . . .
H22A H 0.116799 0.326750 1.151569 0.075 Uiso 1 1 calc GR . . . .
H22B H 0.012651 0.334298 1.144112 0.075 Uiso 1 1 calc GR . . . .
H22C H 0.062362 0.409379 1.074826 0.075 Uiso 1 1 calc GR . . . .
C23 C -0.0400(2) 0.3031(3) 0.9129(4) 0.0509(13) Uani 1 1 d . . . . .
H23A H -0.038223 0.370510 0.889972 0.076 Uiso 1 1 calc GR . . . .
H23B H -0.089056 0.293144 0.954564 0.076 Uiso 1 1 calc GR . . . .
H23C H -0.048205 0.262749 0.842653 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.3875(2) 0.2503(2) 0.7311(4) 0.0272(9) Uani 1 1 d . . . . .
C25 C 0.4692(2) 0.2411(2) 0.8034(4) 0.0276(9) Uani 1 1 d . . . . .
C26 C 0.5197(2) 0.1583(2) 0.7972(4) 0.0292(10) Uani 1 1 d . . . . .
H26 H 0.575023 0.151139 0.847777 0.035 Uiso 1 1 calc R . . . .
C27 C 0.4888(2) 0.0878(3) 0.7177(4) 0.0357(10) Uani 1 1 d . . . . .
H27 H 0.522671 0.031699 0.713088 0.043 Uiso 1 1 calc R . . . .
C28 C 0.4084(2) 0.0986(2) 0.6445(4) 0.0336(10) Uani 1 1 d . . . . .
H28 H 0.387913 0.049888 0.589137 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3572(2) 0.1790(2) 0.6502(4) 0.0300(10) Uani 1 1 d . . . . .
H29 H 0.301917 0.185350 0.599482 0.036 Uiso 1 1 calc R . . . .
C30 C 0.5029(2) 0.3166(3) 0.8840(4) 0.0333(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
N1 C1 1.426(4) . ?
N1 C13 1.407(4) . ?
N1 C24 1.436(4) . ?
N2 C30 1.143(5) . ?
C1 C2 1.385(5) . ?
C1 C6 1.407(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C4 C5 1.376(5) . ?
C4 C16 1.531(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(5) . ?
C6 C7 1.510(5) . ?
C7 C8 1.535(4) . ?
C7 C14 1.555(5) . ?
C7 C15 1.525(4) . ?
C8 C9 1.386(5) . ?
C8 C13 1.398(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(5) . ?
C10 C11 1.376(4) . ?
C10 C20 1.535(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(5) . ?
C16 C18 1.532(5) . ?
C16 C19 1.539(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.531(5) . ?
C20 C22 1.533(6) . ?
C20 C23 1.532(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.389(5) . ?
C24 C29 1.390(5) . ?
C25 C26 1.404(4) . ?
C25 C30 1.443(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(4) . ?
C29 H29 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 C24 117.9(3) . . ?
C13 N1 C1 118.3(3) . . ?
C13 N1 C24 117.7(3) . . ?
C2 C1 N1 120.7(3) . . ?
C2 C1 C6 120.2(3) . . ?
C6 C1 N1 119.1(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C16 120.4(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C16 123.2(3) . . ?
C4 C5 H5 117.8 . . ?
C4 C5 C6 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C7 119.4(3) . . ?
C5 C6 C1 116.8(3) . . ?
C5 C6 C7 123.7(3) . . ?
C6 C7 C8 109.4(3) . . ?
C6 C7 C14 107.2(3) . . ?
C6 C7 C15 112.3(3) . . ?
C8 C7 C14 107.1(3) . . ?
C15 C7 C8 112.3(3) . . ?
C15 C7 C14 108.3(3) . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 C13 118.5(3) . . ?
C13 C8 C7 118.3(3) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.8(3) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C20 119.9(3) . . ?
C11 C10 C9 116.4(3) . . ?
C11 C10 C20 123.7(3) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 N1 121.0(3) . . ?
C12 C13 N1 120.5(3) . . ?
C12 C13 C8 118.5(3) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 C18 108.3(3) . . ?
C4 C16 C19 111.5(3) . . ?
C17 C16 C4 111.0(3) . . ?
C17 C16 C18 109.3(4) . . ?
C17 C16 C19 108.4(3) . . ?
C18 C16 C19 108.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C10 111.6(3) . . ?
C21 C20 C22 107.9(4) . . ?
C21 C20 C23 108.9(3) . . ?
C22 C20 C10 109.5(3) . . ?
C23 C20 C10 109.6(3) . . ?
C23 C20 C22 109.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 119.0(3) . . ?
C25 C24 C29 119.9(3) . . ?
C29 C24 N1 121.0(3) . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 C30 120.4(3) . . ?
C26 C25 C30 119.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(4) . . ?
C29 C28 H28 119.4 . . ?
C24 C29 H29 120.4 . . ?
C28 C29 C24 119.3(4) . . ?
C28 C29 H29 120.4 . . ?
N2 C30 C25 176.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C6 C7 C8 -37.2(4) . . . . ?
C1 C6 C7 C14 78.6(4) . . . . ?
C1 C6 C7 C15 -162.6(3) . . . . ?
C2 C1 N1 C13 -160.0(3) . . . . ?
C2 C1 N1 C24 -8.3(5) . . . . ?
C2 C1 C6 C5 7.2(5) . . . . ?
C2 C1 C6 C7 -167.8(3) . . . . ?
C3 C4 C16 C17 -48.5(5) . . . . ?
C3 C4 C16 C18 71.5(4) . . . . ?
C3 C4 C16 C19 -169.5(3) . . . . ?
C5 C4 C16 C17 134.7(4) . . . . ?
C5 C4 C16 C18 -105.3(4) . . . . ?
C5 C4 C16 C19 13.7(5) . . . . ?
C5 C6 C1 N1 -173.3(3) . . . . ?
C5 C6 C7 C8 148.2(3) . . . . ?
C5 C6 C7 C14 -96.0(4) . . . . ?
C5 C6 C7 C15 22.8(5) . . . . ?
C6 C1 N1 C13 20.4(5) . . . . ?
C6 C1 N1 C24 172.2(3) . . . . ?
C6 C7 C8 C9 -151.5(4) . . . . ?
C6 C7 C8 C13 33.8(5) . . . . ?
C7 C6 C1 N1 11.8(5) . . . . ?
C7 C8 C13 N1 -5.2(5) . . . . ?
C7 C8 C13 C12 174.8(3) . . . . ?
C8 C13 N1 C1 -23.8(5) . . . . ?
C8 C13 N1 C24 -175.6(3) . . . . ?
C9 C8 C7 C14 92.6(4) . . . . ?
C9 C8 C7 C15 -26.1(5) . . . . ?
C9 C8 C13 N1 179.9(4) . . . . ?
C9 C8 C13 C12 -0.1(6) . . . . ?
C9 C10 C20 C21 177.2(4) . . . . ?
C9 C10 C20 C22 -63.4(5) . . . . ?
C9 C10 C20 C23 56.5(5) . . . . ?
C11 C10 C20 C21 -5.6(6) . . . . ?
C11 C10 C20 C22 113.9(4) . . . . ?
C11 C10 C20 C23 -126.3(4) . . . . ?
C12 C13 N1 C1 156.3(3) . . . . ?
C12 C13 N1 C24 4.5(5) . . . . ?
C13 C8 C7 C14 -82.1(4) . . . . ?
C13 C8 C7 C15 159.2(4) . . . . ?
C25 C24 N1 C1 106.1(4) . . . . ?
C25 C24 N1 C13 -102.0(4) . . . . ?
C29 C24 N1 C1 -76.7(4) . . . . ?
C29 C24 N1 C13 75.2(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -1 0.2043 -0.0000 0.0000 -1.0000 0.0611 0.0113 0.0040
0 0 1 0.2043 0.0000 -0.0000 1.0000 -0.0611 -0.0113 -0.0040
0 1 0 0.0346 -0.0000 1.0000 -0.0000 -0.0026 -0.0044 0.0505
0 -1 0 0.0346 0.0000 -1.0000 0.0000 0.0026 0.0044 -0.0505
-1 0 0 0.0084 -1.0000 0.0000 -0.0000 -0.0003 0.0465 0.0040
1 0 0 0.0084 1.0000 -0.0000 0.0000 0.0003 -0.0465 -0.0040

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meta_2_19srv076
_database_code_depnum_ccdc_archive 'CCDC 1917140'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N2'
_chemical_formula_sum            'C30 H34 N2'
_chemical_formula_weight         422.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.260(10)
_cell_length_b                   5.891(3)
_cell_length_c                   23.197(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.999(12)
_cell_angle_gamma                90
_cell_volume                     2486(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    948
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.73
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1434 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.6462. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2134
_diffrn_reflns_av_unetI/netI     0.2993
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16428
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1540
_reflns_number_total             4572
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2594
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C25(H25), C27(H27),
 C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2524(2) 0.6826(7) 0.28467(15) 0.0296(11) Uani 1 1 d . . . . .
N2 N 0.2237(2) 0.4459(8) 0.03872(18) 0.0515(14) Uani 1 1 d . . . . .
C1 C 0.3257(3) 0.7138(9) 0.30820(19) 0.0309(13) Uani 1 1 d . . . . .
C2 C 0.3744(3) 0.8420(8) 0.27829(19) 0.0346(15) Uani 1 1 d . . . . .
H2 H 0.358415 0.902179 0.241311 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4452(3) 0.8828(9) 0.30158(19) 0.0368(14) Uani 1 1 d . . . . .
H3 H 0.477423 0.969174 0.280175 0.044 Uiso 1 1 calc R . . . .
C4 C 0.4705(3) 0.7992(8) 0.35613(19) 0.0280(13) Uani 1 1 d . . . . .
C5 C 0.4210(3) 0.6673(8) 0.38451(18) 0.0290(14) Uani 1 1 d . . . . .
H5 H 0.437031 0.606672 0.421406 0.035 Uiso 1 1 calc R . . . .
C6 C 0.3493(3) 0.6195(8) 0.36175(18) 0.0263(13) Uani 1 1 d . . . . .
C7 C 0.3003(3) 0.4723(8) 0.39668(18) 0.0270(13) Uani 1 1 d . . . . .
C8 C 0.2253(3) 0.4357(8) 0.36467(18) 0.0274(13) Uani 1 1 d . . . . .
C9 C 0.1742(3) 0.2979(8) 0.38813(18) 0.0315(14) Uani 1 1 d . . . . .
H9 H 0.188691 0.226705 0.424078 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1030(3) 0.2547(9) 0.36328(19) 0.0309(13) Uani 1 1 d . . . . .
C11 C 0.0837(3) 0.3640(8) 0.31056(18) 0.0293(13) Uani 1 1 d . . . . .
H11 H 0.036024 0.341307 0.291588 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1326(3) 0.5038(8) 0.28572(19) 0.0330(14) Uani 1 1 d . . . . .
H12 H 0.117474 0.577115 0.250183 0.040 Uiso 1 1 calc R . . . .
C13 C 0.2036(3) 0.5409(8) 0.31124(19) 0.0289(13) Uani 1 1 d . . . . .
C14 C 0.2902(2) 0.5909(8) 0.45504(17) 0.0330(14) Uani 1 1 d . . . . .
H14A H 0.338295 0.612450 0.476550 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.259205 0.496431 0.477802 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.266644 0.738814 0.447708 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.3379(2) 0.2412(8) 0.40808(18) 0.0337(14) Uani 1 1 d . . . . .
H15A H 0.340543 0.160776 0.371327 0.051 Uiso 1 1 calc GR . . . .
H15B H 0.309447 0.150721 0.433678 0.051 Uiso 1 1 calc GR . . . .
H15C H 0.387694 0.264623 0.426491 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.5485(3) 0.8510(9) 0.38176(19) 0.0316(13) Uani 1 1 d . . . . .
C17 C 0.6035(3) 0.7363(8) 0.34517(18) 0.0363(14) Uani 1 1 d . . . . .
H17A H 0.594245 0.572501 0.343775 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.653601 0.764594 0.362446 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.598043 0.798422 0.305840 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.5619(3) 1.1081(9) 0.3816(2) 0.0471(16) Uani 1 1 d . . . . .
H18A H 0.556048 1.164548 0.341682 0.071 Uiso 1 1 calc GR . . . .
H18B H 0.611912 1.140285 0.398451 0.071 Uiso 1 1 calc GR . . . .
H18C H 0.526389 1.183707 0.404415 0.071 Uiso 1 1 calc GR . . . .
C19 C 0.5634(3) 0.7667(8) 0.44416(18) 0.0400(15) Uani 1 1 d . . . . .
H19A H 0.527615 0.834303 0.468200 0.060 Uiso 1 1 calc GR . . . .
H19B H 0.613184 0.810833 0.459197 0.060 Uiso 1 1 calc GR . . . .
H19C H 0.558959 0.600934 0.444991 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.0507(3) 0.1064(9) 0.39449(19) 0.0323(14) Uani 1 1 d . . . . .
C21 C -0.0178(3) 0.0408(9) 0.3541(2) 0.0511(17) Uani 1 1 d . . . . .
H21A H -0.047233 0.176822 0.344475 0.077 Uiso 1 1 calc GR . . . .
H21B H -0.047300 -0.069177 0.373741 0.077 Uiso 1 1 calc GR . . . .
H21C H -0.002231 -0.026787 0.318571 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.0876(3) -0.1104(8) 0.41713(19) 0.0379(14) Uani 1 1 d . . . . .
H22A H 0.104877 -0.196360 0.384792 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.052194 -0.202278 0.436408 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.129415 -0.072708 0.444811 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.0241(3) 0.2432(8) 0.4452(2) 0.0512(17) Uani 1 1 d . . . . .
H23A H 0.066010 0.277845 0.473095 0.077 Uiso 1 1 calc GR . . . .
H23B H -0.012133 0.153830 0.464201 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.001446 0.385075 0.430529 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.2302(2) 0.7737(9) 0.22835(19) 0.0268(13) Uani 1 1 d . . . . .
C25 C 0.2388(2) 0.6392(8) 0.18035(19) 0.0317(13) Uani 1 1 d . . . . .
H25 H 0.260670 0.493232 0.184899 0.038 Uiso 1 1 calc R . . . .
C26 C 0.2150(3) 0.7195(9) 0.12538(19) 0.0323(14) Uani 1 1 d . . . . .
C27 C 0.1830(3) 0.9316(9) 0.1193(2) 0.0365(14) Uani 1 1 d . . . . .
H27 H 0.166521 0.987110 0.081988 0.044 Uiso 1 1 calc R . . . .
C28 C 0.1749(3) 1.0626(9) 0.1676(2) 0.0382(14) Uani 1 1 d . . . . .
H28 H 0.153306 1.208964 0.163262 0.046 Uiso 1 1 calc R . . . .
C29 C 0.1979(3) 0.9836(8) 0.2224(2) 0.0341(14) Uani 1 1 d . . . . .
H29 H 0.191401 1.073701 0.255480 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2198(3) 0.5731(9) 0.0765(2) 0.0380(15) 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
N1 C1 1.413(6) . ?
N1 C13 1.402(5) . ?
N1 C24 1.437(5) . ?
N2 C30 1.160(6) . ?
C1 C2 1.396(6) . ?
C1 C6 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(6) . ?
C4 C5 1.400(6) . ?
C4 C16 1.525(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 C7 1.528(6) . ?
C7 C8 1.515(6) . ?
C7 C14 1.549(5) . ?
C7 C15 1.537(6) . ?
C8 C9 1.384(6) . ?
C8 C13 1.411(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C10 C11 1.400(6) . ?
C10 C20 1.523(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.528(6) . ?
C16 C18 1.535(6) . ?
C16 C19 1.532(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.545(6) . ?
C20 C22 1.516(6) . ?
C20 C23 1.539(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.386(6) . ?
C24 C29 1.372(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(6) . ?
C26 C27 1.382(6) . ?
C26 C30 1.433(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(6) . ?
C29 H29 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 C24 119.0(4) . . ?
C13 N1 C1 121.7(4) . . ?
C13 N1 C24 118.8(4) . . ?
C2 C1 N1 120.1(4) . . ?
C6 C1 N1 120.0(4) . . ?
C6 C1 C2 119.9(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C16 120.4(4) . . ?
C5 C4 C16 123.2(4) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.8(4) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C5 117.6(4) . . ?
C1 C6 C7 123.3(4) . . ?
C5 C6 C7 119.1(4) . . ?
C6 C7 C14 109.1(4) . . ?
C6 C7 C15 108.7(4) . . ?
C8 C7 C6 111.5(4) . . ?
C8 C7 C14 108.7(4) . . ?
C8 C7 C15 109.2(4) . . ?
C15 C7 C14 109.6(4) . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 C13 117.1(4) . . ?
C13 C8 C7 122.7(4) . . ?
C8 C9 H9 117.3 . . ?
C8 C9 C10 125.4(4) . . ?
C10 C9 H9 117.3 . . ?
C9 C10 C11 115.5(5) . . ?
C9 C10 C20 120.5(4) . . ?
C11 C10 C20 123.9(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
N1 C13 C8 120.4(4) . . ?
C12 C13 N1 120.6(4) . . ?
C12 C13 C8 118.9(4) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C16 C17 109.4(4) . . ?
C4 C16 C18 109.9(4) . . ?
C4 C16 C19 112.7(4) . . ?
C17 C16 C18 108.7(4) . . ?
C17 C16 C19 108.1(4) . . ?
C19 C16 C18 107.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 111.3(4) . . ?
C10 C20 C23 108.4(4) . . ?
C22 C20 C10 111.7(4) . . ?
C22 C20 C21 108.1(4) . . ?
C22 C20 C23 109.7(4) . . ?
C23 C20 C21 107.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 118.3(4) . . ?
C29 C24 N1 120.8(4) . . ?
C29 C24 C25 120.7(5) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C30 118.9(5) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 C30 121.2(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 119.3(5) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
N2 C30 C26 176.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C6 C7 C8 2.3(6) . . . . ?
C1 C6 C7 C14 -117.8(5) . . . . ?
C1 C6 C7 C15 122.8(5) . . . . ?
C2 C1 N1 C13 175.0(4) . . . . ?
C2 C1 N1 C24 3.5(7) . . . . ?
C2 C1 C6 C5 2.8(7) . . . . ?
C2 C1 C6 C7 -178.5(4) . . . . ?
C3 C4 C16 C17 -65.8(6) . . . . ?
C3 C4 C16 C18 53.5(6) . . . . ?
C3 C4 C16 C19 174.0(4) . . . . ?
C5 C4 C16 C17 113.7(5) . . . . ?
C5 C4 C16 C18 -127.0(5) . . . . ?
C5 C4 C16 C19 -6.6(6) . . . . ?
C5 C6 C1 N1 -176.2(4) . . . . ?
C5 C6 C7 C8 -179.0(4) . . . . ?
C5 C6 C7 C14 60.9(5) . . . . ?
C5 C6 C7 C15 -58.5(5) . . . . ?
C6 C1 N1 C13 -6.0(7) . . . . ?
C6 C1 N1 C24 -177.5(4) . . . . ?
C6 C7 C8 C9 177.0(4) . . . . ?
C6 C7 C8 C13 -4.3(6) . . . . ?
C7 C6 C1 N1 2.5(7) . . . . ?
C7 C8 C13 N1 1.4(7) . . . . ?
C7 C8 C13 C12 -177.8(4) . . . . ?
C8 C13 N1 C1 4.0(6) . . . . ?
C8 C13 N1 C24 175.5(4) . . . . ?
C9 C8 C7 C14 -62.6(6) . . . . ?
C9 C8 C7 C15 56.9(5) . . . . ?
C9 C8 C13 N1 -179.9(4) . . . . ?
C9 C8 C13 C12 0.9(6) . . . . ?
C9 C10 C20 C21 -168.0(4) . . . . ?
C9 C10 C20 C22 -47.0(6) . . . . ?
C9 C10 C20 C23 73.9(6) . . . . ?
C11 C10 C20 C21 15.0(7) . . . . ?
C11 C10 C20 C22 136.0(5) . . . . ?
C11 C10 C20 C23 -103.1(5) . . . . ?
C12 C13 N1 C1 -176.8(4) . . . . ?
C12 C13 N1 C24 -5.3(6) . . . . ?
C13 C8 C7 C14 116.1(5) . . . . ?
C13 C8 C7 C15 -124.4(5) . . . . ?
C25 C24 N1 C1 88.9(5) . . . . ?
C25 C24 N1 C13 -82.9(5) . . . . ?
C29 C24 N1 C1 -94.5(5) . . . . ?
C29 C24 N1 C13 93.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_para_3_19srv079
_database_code_depnum_ccdc_archive 'CCDC 1917141'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-06-28 downloaded from the CCDC.
;


_audit_creation_date             2019-03-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H34 N2'
_chemical_formula_sum            'C30 H34 N2'
_chemical_formula_weight         422.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.5606(10)
_cell_length_b                   13.2594(12)
_cell_length_c                   17.6725(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.270(4)
_cell_angle_gamma                90
_cell_volume                     2448.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0970 before and 0.0442 after correction. The Ratio of minimum to maximum transmission is 0.9460. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4762
_reflns_number_total             6501
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.9090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C9(H9), C11(H11), C12(H12), C25(H25), C26(H26),
 C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.24402(10) 0.90104(7) 0.48861(6) 0.0171(2) Uani 1 1 d . . . . .
N2 N 0.30263(16) 1.40205(10) 0.56032(8) 0.0447(4) Uani 1 1 d . . . . .
C1 C 0.29612(11) 0.83297(9) 0.54556(7) 0.0143(2) Uani 1 1 d . . . . .
C2 C 0.36168(12) 0.86847(9) 0.61486(7) 0.0173(2) Uani 1 1 d . . . . .
H2 H 0.371977 0.939049 0.622711 0.021 Uiso 1 1 calc R . . . .
C3 C 0.41186(12) 0.80253(9) 0.67225(7) 0.0177(3) Uani 1 1 d . . . . .
H3 H 0.455169 0.828689 0.718972 0.021 Uiso 1 1 calc R . . . .
C4 C 0.39988(11) 0.69841(9) 0.66260(7) 0.0154(2) Uani 1 1 d . . . . .
C5 C 0.33659(11) 0.66469(9) 0.59230(7) 0.0154(2) Uani 1 1 d . . . . .
H5 H 0.329129 0.594008 0.584032 0.019 Uiso 1 1 calc R . . . .
C6 C 0.28383(11) 0.72861(9) 0.53368(6) 0.0133(2) Uani 1 1 d . . . . .
C7 C 0.21458(11) 0.68267(8) 0.45992(6) 0.0141(2) Uani 1 1 d . . . . .
C8 C 0.15860(11) 0.76453(9) 0.40396(6) 0.0138(2) Uani 1 1 d . . . . .
C9 C 0.08906(11) 0.73646(9) 0.33403(7) 0.0151(2) Uani 1 1 d . . . . .
H9 H 0.081703 0.666609 0.322254 0.018 Uiso 1 1 calc R . . . .
C10 C 0.02959(11) 0.80498(9) 0.28027(6) 0.0150(2) Uani 1 1 d . . . . .
C11 C 0.04152(12) 0.90645(9) 0.29974(7) 0.0167(2) Uani 1 1 d . . . . .
H11 H 0.000962 0.955569 0.265327 0.020 Uiso 1 1 calc R . . . .
C12 C 0.11118(12) 0.93758(9) 0.36817(7) 0.0161(2) Uani 1 1 d . . . . .
H12 H 0.117875 1.007515 0.379736 0.019 Uiso 1 1 calc R . . . .
C13 C 0.17171(11) 0.86770(9) 0.42040(6) 0.0140(2) Uani 1 1 d . . . . .
C14 C 0.30983(13) 0.61784(10) 0.42273(7) 0.0215(3) Uani 1 1 d . . . . .
H14A H 0.266687 0.589542 0.374599 0.032 Uiso 1 1 calc GR . . . .
H14B H 0.341586 0.562901 0.457449 0.032 Uiso 1 1 calc GR . . . .
H14C H 0.381822 0.659832 0.412482 0.032 Uiso 1 1 calc GR . . . .
C15 C 0.10408(13) 0.61557(10) 0.47908(7) 0.0213(3) Uani 1 1 d . . . . .
H15A H 0.043765 0.656675 0.503083 0.032 Uiso 1 1 calc GR . . . .
H15B H 0.138621 0.562017 0.514358 0.032 Uiso 1 1 calc GR . . . .
H15C H 0.059691 0.585397 0.431984 0.032 Uiso 1 1 calc GR . . . .
C16 C 0.45338(12) 0.62195(9) 0.72393(7) 0.0169(2) Uani 1 1 d . . . . .
C17 C 0.50572(17) 0.67297(12) 0.79940(8) 0.0346(4) Uani 1 1 d . . . . .
H17A H 0.574307 0.719729 0.791176 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.539599 0.621669 0.836833 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.436849 0.710284 0.818634 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.56125(14) 0.56295(12) 0.69472(9) 0.0299(3) Uani 1 1 d . . . . .
H18A H 0.526465 0.524829 0.648911 0.045 Uiso 1 1 calc GR . . . .
H18B H 0.599724 0.516206 0.734464 0.045 Uiso 1 1 calc GR . . . .
H18C H 0.626592 0.610064 0.682105 0.045 Uiso 1 1 calc GR . . . .
C19 C 0.34911(14) 0.54799(12) 0.73903(8) 0.0298(3) Uani 1 1 d . . . . .
H19A H 0.278513 0.585115 0.756557 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.384486 0.499671 0.778441 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.317368 0.511717 0.691782 0.045 Uiso 1 1 calc GR . . . .
C20 C -0.04450(12) 0.76695(9) 0.20481(7) 0.0173(2) Uani 1 1 d . . . . .
C21 C -0.09261(14) 0.85481(11) 0.15203(7) 0.0250(3) Uani 1 1 d . . . . .
H21A H -0.148399 0.898187 0.177679 0.038 Uiso 1 1 calc GR . . . .
H21B H -0.140718 0.828313 0.104643 0.038 Uiso 1 1 calc GR . . . .
H21C H -0.019458 0.894094 0.140011 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.04334(13) 0.70132(10) 0.16291(7) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.118525 0.740600 0.154212 0.033 Uiso 1 1 calc GR . . . .
H22B H -0.003347 0.679477 0.113687 0.033 Uiso 1 1 calc GR . . . .
H22C H 0.070850 0.642046 0.194134 0.033 Uiso 1 1 calc GR . . . .
C23 C -0.15950(13) 0.70431(11) 0.22178(8) 0.0256(3) Uani 1 1 d . . . . .
H23A H -0.128988 0.645739 0.253008 0.038 Uiso 1 1 calc GR . . . .
H23B H -0.208671 0.681344 0.173591 0.038 Uiso 1 1 calc GR . . . .
H23C H -0.214206 0.745883 0.249566 0.038 Uiso 1 1 calc GR . . . .
C24 C 0.25514(12) 1.00715(9) 0.50289(7) 0.0149(2) Uani 1 1 d . . . . .
C25 C 0.34803(12) 1.06240(9) 0.47303(7) 0.0174(2) Uani 1 1 d . . . . .
H25 H 0.403560 1.029811 0.442966 0.021 Uiso 1 1 calc R . . . .
C26 C 0.35986(13) 1.16510(10) 0.48701(7) 0.0201(3) Uani 1 1 d . . . . .
H26 H 0.423397 1.203268 0.466826 0.024 Uiso 1 1 calc R . . . .
C27 C 0.27726(13) 1.21163(9) 0.53111(7) 0.0191(3) Uani 1 1 d . . . . .
C28 C 0.18311(13) 1.15666(10) 0.56049(7) 0.0214(3) Uani 1 1 d . . . . .
H28 H 0.126664 1.189107 0.590030 0.026 Uiso 1 1 calc R . . . .
C29 C 0.17274(13) 1.05403(10) 0.54613(7) 0.0197(3) Uani 1 1 d . . . . .
H29 H 0.108978 1.015730 0.565992 0.024 Uiso 1 1 calc R . . . .
C30 C 0.29115(15) 1.31803(10) 0.54742(8) 0.0273(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
N1 C1 1.4039(15) . ?
N1 C13 1.4024(15) . ?
N1 C24 1.4312(15) . ?
N2 C30 1.1401(18) . ?
C1 C2 1.3990(17) . ?
C1 C6 1.4027(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3854(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3947(17) . ?
C4 C5 1.3969(17) . ?
C4 C16 1.5316(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3914(16) . ?
C6 C7 1.5268(16) . ?
C7 C8 1.5288(16) . ?
C7 C14 1.5405(17) . ?
C7 C15 1.5433(17) . ?
C8 C9 1.3943(16) . ?
C8 C13 1.4013(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3967(17) . ?
C10 C11 1.3900(17) . ?
C10 C20 1.5313(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.3849(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3962(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5263(18) . ?
C16 C18 1.5314(18) . ?
C16 C19 1.5264(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5326(18) . ?
C20 C22 1.5374(18) . ?
C20 C23 1.5360(18) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.3879(17) . ?
C24 C29 1.3853(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3865(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3943(19) . ?
C27 C28 1.3921(19) . ?
C27 C30 1.4433(18) . ?
C28 H28 0.9500 . ?
C28 C29 1.3857(18) . ?
C29 H29 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 C24 119.46(10) . . ?
C13 N1 C1 121.49(10) . . ?
C13 N1 C24 118.82(10) . . ?
C2 C1 N1 120.32(11) . . ?
C2 C1 C6 119.10(11) . . ?
C6 C1 N1 120.57(10) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.17(11) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.12(11) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 116.68(11) . . ?
C3 C4 C16 123.43(11) . . ?
C5 C4 C16 119.88(11) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 C4 123.80(11) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C7 122.95(10) . . ?
C5 C6 C1 118.10(11) . . ?
C5 C6 C7 118.94(10) . . ?
C6 C7 C8 111.24(9) . . ?
C6 C7 C14 108.96(10) . . ?
C6 C7 C15 109.09(9) . . ?
C8 C7 C14 109.62(10) . . ?
C8 C7 C15 108.48(10) . . ?
C14 C7 C15 109.43(10) . . ?
C9 C8 C7 119.29(10) . . ?
C9 C8 C13 117.91(11) . . ?
C13 C8 C7 122.79(10) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.87(11) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C20 120.11(10) . . ?
C11 C10 C9 116.45(11) . . ?
C11 C10 C20 123.44(11) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.50(11) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.98(11) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 N1 120.75(10) . . ?
C12 C13 N1 120.00(10) . . ?
C12 C13 C8 119.25(11) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C4 112.04(11) . . ?
C17 C16 C18 109.12(12) . . ?
C18 C16 C4 108.43(10) . . ?
C19 C16 C4 110.30(10) . . ?
C19 C16 C17 108.16(12) . . ?
C19 C16 C18 108.73(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 111.28(10) . . ?
C10 C20 C22 109.73(10) . . ?
C10 C20 C23 109.11(10) . . ?
C21 C20 C22 107.90(10) . . ?
C21 C20 C23 109.13(11) . . ?
C23 C20 C22 109.68(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 119.77(11) . . ?
C29 C24 N1 119.75(11) . . ?
C29 C24 C25 120.48(11) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.08(12) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.12(12) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C30 119.36(13) . . ?
C28 C27 C26 120.97(11) . . ?
C28 C27 C30 119.66(12) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.19(12) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 C28 120.15(12) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
N2 C30 C27 179.73(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C6 C7 C8 -1.89(16) . . . . ?
C1 C6 C7 C14 119.07(12) . . . . ?
C1 C6 C7 C15 -121.52(12) . . . . ?
C2 C1 N1 C13 -176.36(11) . . . . ?
C2 C1 N1 C24 -1.87(17) . . . . ?
C2 C1 C6 C5 0.77(17) . . . . ?
C2 C1 C6 C7 -179.73(11) . . . . ?
C3 C4 C16 C17 7.13(18) . . . . ?
C3 C4 C16 C18 -113.36(14) . . . . ?
C3 C4 C16 C19 127.69(13) . . . . ?
C5 C4 C16 C17 -173.68(12) . . . . ?
C5 C4 C16 C18 65.83(15) . . . . ?
C5 C4 C16 C19 -53.13(15) . . . . ?
C5 C6 C1 N1 -179.57(11) . . . . ?
C5 C6 C7 C8 177.61(10) . . . . ?
C5 C6 C7 C14 -61.44(14) . . . . ?
C5 C6 C7 C15 57.97(14) . . . . ?
C6 C1 N1 C13 3.98(18) . . . . ?
C6 C1 N1 C24 178.47(11) . . . . ?
C6 C7 C8 C9 -178.44(10) . . . . ?
C6 C7 C8 C13 0.20(16) . . . . ?
C7 C6 C1 N1 -0.07(18) . . . . ?
C8 C13 N1 C1 -5.69(17) . . . . ?
C8 C13 N1 C24 179.79(11) . . . . ?
C9 C8 C7 C14 60.99(14) . . . . ?
C9 C8 C7 C15 -58.45(14) . . . . ?
C9 C10 C20 C21 -175.50(11) . . . . ?
C9 C10 C20 C22 -56.16(14) . . . . ?
C9 C10 C20 C23 64.03(14) . . . . ?
C11 C10 C20 C21 4.87(16) . . . . ?
C11 C10 C20 C22 124.21(13) . . . . ?
C11 C10 C20 C23 -115.60(13) . . . . ?
C12 C13 N1 C1 173.94(11) . . . . ?
C12 C13 N1 C24 -0.58(17) . . . . ?
C13 C8 C7 C14 -120.37(12) . . . . ?
C13 C8 C7 C15 120.19(12) . . . . ?
C25 C24 N1 C1 100.84(14) . . . . ?
C25 C24 N1 C13 -84.52(15) . . . . ?
C29 C24 N1 C1 -79.44(15) . . . . ?
C29 C24 N1 C13 95.19(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
