# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_pg99a
_database_code_depnum_ccdc_archive 'CCDC 1515700'
_audit_update_record             
;
2016-11-08 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled Sep  9 2016 16:03:45 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H46 N2 O2'
_chemical_formula_sum            'C40 H46 N2 O2'
_chemical_formula_weight         586.79
_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 0.0181 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'
O O 0.0492 0.0322 '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                   12.6799(5)
_cell_length_b                   8.8317(3)
_cell_length_c                   15.5666(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.439(4)
_cell_angle_gamma                90
_cell_volume                     1643.85(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6530
_cell_measurement_theta_min      5.8170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0486
0 1 0 0.4589
1 0 1 0.0786
1 0 -1 0.0451
-1 0 0 0.0496
-1 0 1 0.0919
0 -1 0 0.4279
-1 0 -1 0.0369

_exptl_crystal_size_max          0.888
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24321
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.240
_diffrn_reflns_theta_max         67.240
_diffrn_reflns_theta_min         3.697
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3347
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -19.00   1.00    4.00    --  -41.26 125.00 -30.00   68
  2  ω    -33.00  58.00   1.00    4.00    --   41.26 -38.00  90.00   91
  3  ω     19.00 113.00   1.00    4.00    --   41.26  38.00  60.00   94
  4  ω    -27.00  50.00   1.00    4.00    --   41.26 -57.00-120.00   77
  5  ω     58.00  84.00   1.00   70.00    --   93.50-125.00  90.00   26
  6  ω     44.00  70.00   1.00   70.00    --   93.50 -61.00-120.00   26
  7  ω     66.00 170.00   1.00   70.00    --   93.50  30.00  60.00  104
  8  ω     64.00  90.00   1.00   70.00    --   93.50 -61.00  60.00   26
  9  ω     24.00  56.00   1.00   70.00    --   93.50 -94.00-120.00   32
 10  ω     32.00  83.00   1.00   70.00    --   93.50 -94.00  90.00   51
 11  ω     86.00 112.00   1.00   70.00    --   93.50  61.00-150.00   26
 12  ω     17.00 118.00   1.00   70.00    --   93.50 -30.00-150.00  101
 13  ω     81.00 125.00   1.00   70.00    --   93.50  61.00 -90.00   44
 14  ω    128.00 154.00   1.00   70.00    --   93.50  61.00 -90.00   26
 15  ω    102.00 146.00   1.00   70.00    --   93.50   0.00-180.00   44
 16  ω     32.00  58.00   1.00   70.00    --   93.50   0.00-180.00   26
 17  ω    112.00 172.00   1.00  100.00    --   93.50  77.00 -60.00   60
 18  ω     54.00  94.00   1.00  100.00    --   93.50-125.00   0.00   40
 19  ω     45.00  82.00   1.00  100.00    --   93.50 -94.00 -60.00   37
 20  ω     60.00 109.00   1.00  100.00    --   93.50  77.00 -90.00   49
 21  ω     37.00  63.00   1.00  100.00    --   93.50-125.00 -30.00   26
 22  ω     67.00 165.00   1.00  100.00    --   93.50  45.00  90.00   98
 23  ω      9.00  74.00   1.00  100.00    --   93.50 -93.00-102.09   65
 24  ω    121.00 168.00   1.00  100.00    --   93.50  61.00-150.00   47
 25  ω     18.00  44.00   1.00  100.00    --   93.50 -77.00 150.00   26
 26  ω     57.00 127.00   1.00  100.00    --   93.50 -77.00 150.00   70
 27  ω    101.00 151.00   1.00  100.00    --   93.50  45.00-180.00   50
 28  ω     90.00 116.00   1.00  100.00    --   93.50 -45.00-120.00   26
 29  ω     64.00 103.00   1.00  100.00    --   93.50  30.00   0.00   39
 30  ω    111.00 171.00   1.00  100.00    --   93.50  30.00   0.00   60
 31  ω     69.00 103.00   1.00  100.00    --   93.50  77.00 -60.00   34
 32  ω     80.00 114.00   1.00  100.00    --   93.50 -61.00-120.00   34
 33  ω    117.00 143.00   1.00  100.00    --   93.50  30.00-120.00   26
 34  ω     79.00 105.00   1.00  100.00    --   93.50  77.00  60.00   26
 35  ω     85.00 111.00   1.00  100.00    --   93.50  61.00  90.00   26
 36  ω     64.00 137.00   1.00  100.00    --   93.50  61.00-120.00   73
 37  ω     90.00 116.00   1.00  100.00    --   93.50 -89.00-148.31   26
 38  ω   -120.00  -8.00   1.00    7.50    --  -41.26 -77.00-180.00  112
 39  ω   -120.00  -8.00   1.00    7.50    --  -41.26 -77.00   0.00  112
 40  ω      8.00 120.00   1.00    7.50    --   41.26  77.00-180.00  112
 41  ω      8.00 120.00   1.00    7.50    --   41.26  77.00 -30.00  112
 42  ω     12.00 115.00   1.00    7.50    --   41.26  57.00 -60.00  103
 43  ω      8.00 120.00   1.00    7.50    --   41.26  77.00  90.00  112
 44  ω     60.00 159.00   1.00  100.00    --   93.50  77.00 150.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0491995000
_diffrn_orient_matrix_UB_12      -0.0134929000
_diffrn_orient_matrix_UB_13      0.0778242000
_diffrn_orient_matrix_UB_21      0.0544691000
_diffrn_orient_matrix_UB_22      0.1520198000
_diffrn_orient_matrix_UB_23      0.0393384000
_diffrn_orient_matrix_UB_31      -0.1058499000
_diffrn_orient_matrix_UB_32      0.0845037000
_diffrn_orient_matrix_UB_33      -0.0584140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2278
_reflns_number_total             2939
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0559
_refine_ls_restrained_S_all      1.072
_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)+(0.0917P)²+0.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1781
_refine_special_details          
;
_olex2_refinement_description
:
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=Sof(C19A)=Sof(H19C)=
 Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C17(H17C,H17D), C18(H18A,H18B), C19(H19A,H19B), C18A(H18C,H18D),
 C19A(H19C,H19D)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C12(H12)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F)
:
;
_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
O1 O 0.02579(14) 0.29947(14) -0.15422(9) 0.0788(5) Uani 1 1 d . . . . .
N1 N 0.13640(13) 0.37971(16) 0.12032(10) 0.0615(4) Uani 1 1 d . . . . .
C1 C -0.00511(14) -0.05346(18) 0.03226(10) 0.0524(4) Uani 1 1 d . . . . .
C2 C 0.03246(17) -0.0066(2) 0.12481(11) 0.0645(5) Uani 1 1 d . . . . .
H2 H 0.0270 -0.0741 0.1690 0.077 Uiso 1 1 calc R . . . .
C3 C 0.07579(18) 0.1319(2) 0.15108(12) 0.0683(5) Uani 1 1 d . . . . .
H3 H 0.0977 0.1574 0.2125 0.082 Uiso 1 1 calc R . . . .
C4 C 0.08909(15) 0.23996(19) 0.08818(11) 0.0566(4) Uani 1 1 d . . . . .
C5 C 0.05319(14) 0.20141(18) -0.00457(10) 0.0527(4) Uani 1 1 d . . . . .
C6 C 0.06363(16) 0.31441(18) -0.07002(12) 0.0591(4) Uani 1 1 d . . . . .
C7 C 0.12427(16) 0.45278(19) -0.03164(13) 0.0613(5) Uani 1 1 d . . . . .
C8 C 0.15982(15) 0.4825(2) 0.06188(13) 0.0629(5) Uani 1 1 d . . . . .
C9 C 0.21831(19) 0.6185(2) 0.09402(17) 0.0806(6) Uani 1 1 d . . . . .
H9 H 0.2443 0.6396 0.1561 0.097 Uiso 1 1 calc R . . . .
C10 C 0.2366(2) 0.7194(3) 0.0336(2) 0.0932(7) Uani 1 1 d . . . . .
H10 H 0.2745 0.8091 0.0554 0.112 Uiso 1 1 calc R . . . .
C11 C 0.2002(2) 0.6910(3) -0.05910(19) 0.0907(7) Uani 1 1 d . . . . .
H11 H 0.2132 0.7609 -0.0991 0.109 Uiso 1 1 calc R . . . .
C12 C 0.14491(19) 0.5593(2) -0.09101(16) 0.0762(6) Uani 1 1 d . . . . .
H12 H 0.1204 0.5397 -0.1533 0.091 Uiso 1 1 calc R . . . .
C13 C 0.16061(16) 0.4188(2) 0.21744(12) 0.0647(5) Uani 1 1 d . . . . .
H13A H 0.1035 0.3744 0.2384 0.078 Uiso 1 1 calc R . . . .
H13B H 0.1567 0.5279 0.2231 0.078 Uiso 1 1 calc R . . . .
C14 C 0.27347(17) 0.3651(3) 0.27773(15) 0.0762(6) Uani 1 1 d . . . . .
H14A H 0.3310 0.4182 0.2614 0.091 Uiso 1 1 calc R . . . .
H14B H 0.2807 0.2579 0.2672 0.091 Uiso 1 1 calc R . . . .
C15 C 0.29191(19) 0.3903(3) 0.37824(15) 0.0846(6) Uani 1 1 d . . . . .
H15A H 0.3076 0.4968 0.3921 0.101 Uiso 1 1 calc R . . . .
H15B H 0.2233 0.3662 0.3899 0.101 Uiso 1 1 calc R . . . .
C16 C 0.3847(2) 0.2990(3) 0.44080(19) 0.1052(8) Uani 1 1 d . . . . .
H16A H 0.3696 0.1931 0.4249 0.126 Uiso 1 1 calc R . . . .
H16B H 0.4531 0.3252 0.4293 0.126 Uiso 1 1 calc R . . . .
C17 C 0.4053(3) 0.3149(5) 0.5387(2) 0.1404(14) Uani 1 1 d . . . . .
H17A H 0.3376 0.2963 0.5531 0.168 Uiso 0.504(10) 1 calc R . P A 1
H17B H 0.4331 0.4152 0.5598 0.168 Uiso 0.504(10) 1 calc R . P A 1
H17C H 0.3998 0.4232 0.5467 0.168 Uiso 0.496(10) 1 calc R . P A 2
H17D H 0.3385 0.2724 0.5465 0.168 Uiso 0.496(10) 1 calc R . P A 2
C18 C 0.5009(6) 0.1842(7) 0.5847(4) 0.101(2) Uani 0.504(10) 1 d . . P A 1
H18A H 0.4694 0.0842 0.5674 0.121 Uiso 0.504(10) 1 calc R . P A 1
H18B H 0.5637 0.1964 0.5630 0.121 Uiso 0.504(10) 1 calc R . P A 1
C19 C 0.5400(5) 0.2007(7) 0.6879(4) 0.102(2) Uani 0.504(10) 1 d . . P A 1
H19A H 0.5727 0.3001 0.7056 0.122 Uiso 0.504(10) 1 calc R . P A 1
H19B H 0.4772 0.1895 0.7099 0.122 Uiso 0.504(10) 1 calc R . P A 1
C20 C 0.6260(12) 0.0793(11) 0.7284(6) 0.118(3) Uani 0.504(10) 1 d . . P A 1
H20A H 0.6414 0.0749 0.7931 0.177 Uiso 0.504(10) 1 calc GR . P A 1
H20B H 0.6935 0.1025 0.7161 0.177 Uiso 0.504(10) 1 calc GR . P A 1
H20C H 0.5976 -0.0168 0.7018 0.177 Uiso 0.504(10) 1 calc GR . P A 1
C18A C 0.4912(9) 0.2700(14) 0.6185(8) 0.164(4) Uiso 0.496(10) 1 d . . P A 2
H18C H 0.5622 0.3067 0.6159 0.197 Uiso 0.496(10) 1 calc R . P A 2
H18D H 0.4787 0.3166 0.6707 0.197 Uiso 0.496(10) 1 calc R . P A 2
C19A C 0.4969(10) 0.1284(14) 0.6295(9) 0.165(4) Uiso 0.496(10) 1 d . . P A 2
H19C H 0.5171 0.0832 0.5803 0.198 Uiso 0.496(10) 1 calc R . P A 2
H19D H 0.4234 0.0909 0.6249 0.198 Uiso 0.496(10) 1 calc R . P A 2
C20A C 0.5840(14) 0.073(3) 0.7239(13) 0.188(9) Uiso 0.496(10) 1 d . . P A 2
H20D H 0.5603 -0.0223 0.7404 0.282 Uiso 0.496(10) 1 calc GR . P A 2
H20E H 0.5878 0.1467 0.7703 0.282 Uiso 0.496(10) 1 calc GR . P A 2
H20F H 0.6565 0.0622 0.7178 0.282 Uiso 0.496(10) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C6 1.244(2) . ?
N1 C4 1.391(2) . ?
N1 C8 1.386(2) . ?
N1 C13 1.480(2) . ?
C1 C1 1.416(3) 3 ?
C1 C2 1.420(2) . ?
C1 C5 1.446(2) 3 ?
C2 H2 0.9300 . ?
C2 C3 1.348(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.417(2) . ?
C4 C5 1.404(2) . ?
C5 C1 1.446(2) 3 ?
C5 C6 1.463(2) . ?
C6 C7 1.461(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.403(3) . ?
C8 C9 1.413(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(3) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.503(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.491(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.465(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18 1.655(7) . ?
C17 C18A 1.410(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.522(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.509(12) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C18A C19A 1.261(16) . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C20A 1.592(19) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C13 119.52(14) . . ?
C8 N1 C4 120.44(14) . . ?
C8 N1 C13 120.04(15) . . ?
C1 C1 C2 116.52(19) 3 . ?
C1 C1 C5 121.36(18) 3 3 ?
C2 C1 C5 122.11(15) . 3 ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.52(16) . . ?
C3 C2 H2 118.7 . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.14(16) . . ?
C4 C3 H3 118.9 . . ?
N1 C4 C3 119.05(15) . . ?
N1 C4 C5 122.60(15) . . ?
C5 C4 C3 118.35(16) . . ?
C1 C5 C6 122.39(15) 3 . ?
C4 C5 C1 119.09(14) . 3 ?
C4 C5 C6 118.50(15) . . ?
O1 C6 C5 124.67(17) . . ?
O1 C6 C7 119.05(15) . . ?
C7 C6 C5 116.28(16) . . ?
C8 C7 C6 121.76(15) . . ?
C8 C7 C12 119.57(18) . . ?
C12 C7 C6 118.65(18) . . ?
N1 C8 C7 119.67(16) . . ?
N1 C8 C9 121.77(18) . . ?
C7 C8 C9 118.55(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
N1 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
N1 C13 C14 113.24(15) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.62(17) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C14 114.2(2) . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C15 C16 H16A 108.0 . . ?
C15 C16 H16B 108.0 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C16 C17 H17A 111.0 . . ?
C16 C17 H17B 111.0 . . ?
C16 C17 H17C 103.4 . . ?
C16 C17 H17D 103.4 . . ?
C16 C17 C18 103.6(4) . . ?
H17A C17 H17B 109.0 . . ?
H17C C17 H17D 105.2 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C18A C17 C16 135.0(6) . . ?
C18A C17 H17C 103.4 . . ?
C18A C17 H17D 103.4 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 C17 109.0(5) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 C18 108.0(6) . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18A H18C 109.0 . . ?
C17 C18A H18D 109.0 . . ?
H18C C18A H18D 107.8 . . ?
C19A C18A C17 113.1(11) . . ?
C19A C18A H18C 109.0 . . ?
C19A C18A H18D 109.0 . . ?
C18A C19A H19C 108.6 . . ?
C18A C19A H19D 108.6 . . ?
C18A C19A C20A 114.8(14) . . ?
H19C C19A H19D 107.5 . . ?
C20A C19A H19C 108.6 . . ?
C20A C19A H19D 108.6 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C6 C7 C8 174.02(17) . . . . ?
O1 C6 C7 C12 -4.6(3) . . . . ?
N1 C4 C5 C1 179.85(15) . . . 3 ?
N1 C4 C5 C6 -1.5(3) . . . . ?
N1 C8 C9 C10 -177.9(2) . . . . ?
N1 C13 C14 C15 -173.60(17) . . . . ?
C1 C1 C2 C3 0.0(3) 3 . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C5 C6 O1 5.5(3) 3 . . . ?
C1 C5 C6 C7 -173.86(14) 3 . . . ?
C2 C3 C4 N1 -178.78(18) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C1 -0.5(2) . . . 3 ?
C3 C4 C5 C6 178.15(16) . . . . ?
C4 N1 C8 C7 7.2(3) . . . . ?
C4 N1 C8 C9 -173.31(17) . . . . ?
C4 N1 C13 C14 86.9(2) . . . . ?
C4 C5 C6 O1 -173.11(17) . . . . ?
C4 C5 C6 C7 7.6(2) . . . . ?
C5 C1 C2 C3 -178.95(18) 3 . . . ?
C5 C6 C7 C8 -6.6(2) . . . . ?
C5 C6 C7 C12 174.73(16) . . . . ?
C6 C7 C8 N1 -0.7(3) . . . . ?
C6 C7 C8 C9 179.81(17) . . . . ?
C6 C7 C12 C11 179.40(19) . . . . ?
C7 C8 C9 C10 1.5(3) . . . . ?
C8 N1 C4 C3 174.16(17) . . . . ?
C8 N1 C4 C5 -6.2(3) . . . . ?
C8 N1 C13 C14 -93.7(2) . . . . ?
C8 C7 C12 C11 0.7(3) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 C7 C8 N1 177.95(17) . . . . ?
C12 C7 C8 C9 -1.5(3) . . . . ?
C13 N1 C4 C3 -6.5(3) . . . . ?
C13 N1 C4 C5 173.19(16) . . . . ?
C13 N1 C8 C7 -172.14(16) . . . . ?
C13 N1 C8 C9 7.3(3) . . . . ?
C13 C14 C15 C16 162.2(2) . . . . ?
C14 C15 C16 C17 -178.5(2) . . . . ?
C15 C16 C17 C18 173.3(3) . . . . ?
C15 C16 C17 C18A -168.4(7) . . . . ?
C16 C17 C18 C19 173.5(5) . . . . ?
C16 C17 C18A C19A -67.6(13) . . . . ?
C17 C18 C19 C20 179.3(7) . . . . ?
C17 C18A C19A C20A -173.8(10) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_exptl_crystal_preparation       ', Luminescent'
