# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_FormI_295K
_database_code_depnum_ccdc_archive 'CCDC 1573183'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.3940(9)
_cell_length_b                   5.3361(2)
_cell_length_c                   23.9306(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.532(3)
_cell_angle_gamma                90
_cell_volume                     3941.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6946
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      75.2590

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_T_min  0.69062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            17515
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.863
_diffrn_reflns_theta_max         75.694
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             7597
_reflns_number_gt                6259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_max     0.866
_reflns_Friedel_fraction_full    0.914

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0783P)²+0.0550P] 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_abs_structure_details 
;
 Flack x determined using 2218 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7597
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
N1 N 0.42261(7) 0.8405(5) 0.54532(9) 0.0713(6) Uani 1 1 d . . . . .
N2 N 0.34090(8) 0.7991(6) 0.58280(10) 0.0832(7) Uani 1 1 d . . . . .
N3 N 0.35206(6) 0.3044(5) 0.87530(9) 0.0668(5) Uani 1 1 d . . . . .
N4 N 0.42544(6) 0.0415(5) 0.93271(9) 0.0665(5) Uani 1 1 d . . . . .
N5 N 0.63135(6) 0.2841(5) 0.83027(9) 0.0675(6) Uani 1 1 d . . . . .
N6 N 0.63091(6) 0.3910(5) 0.71282(9) 0.0683(6) Uani 1 1 d . . . . .
C1 C 0.38107(8) 0.8356(7) 0.50592(10) 0.0712(7) Uani 1 1 d . . . . .
H1 H 0.3728 0.6616 0.4963 0.085 Uiso 1 1 calc R U . . .
C2 C 0.34688(9) 0.9584(7) 0.53497(12) 0.0792(8) Uani 1 1 d . . . . .
H2 H 0.3566 1.1255 0.5488 0.095 Uiso 1 1 calc R U . . .
C3 C 0.30371(10) 0.9780(10) 0.49327(17) 0.1083(14) Uani 1 1 d . . . . .
H3A H 0.2926 0.8110 0.4835 0.130 Uiso 1 1 calc R U . . .
H3B H 0.2828 1.0659 0.5114 0.130 Uiso 1 1 calc R U . . .
C4 C 0.30905(12) 1.1169(11) 0.43922(18) 0.1213(17) Uani 1 1 d . . . . .
H4A H 0.2816 1.1188 0.4129 0.146 Uiso 1 1 calc R U . . .
H4B H 0.3174 1.2890 0.4485 0.146 Uiso 1 1 calc R U . . .
C5 C 0.34291(12) 0.9938(11) 0.41122(15) 0.1110(14) Uani 1 1 d . . . . .
H5A H 0.3467 1.0901 0.3781 0.133 Uiso 1 1 calc R U . . .
H5B H 0.3334 0.8268 0.3987 0.133 Uiso 1 1 calc R U . . .
C6 C 0.38555(10) 0.9775(8) 0.45222(12) 0.0880(10) Uani 1 1 d . . . . .
H6A H 0.3961 1.1453 0.4623 0.106 Uiso 1 1 calc R U . . .
H6B H 0.4067 0.8936 0.4338 0.106 Uiso 1 1 calc R U . . .
C7 C 0.35944(9) 0.8603(7) 0.63199(12) 0.0781(8) Uani 1 1 d . . . . .
H7 H 0.3756 1.0073 0.6371 0.094 Uiso 1 1 calc R U . . .
C8 C 0.35608(9) 0.7027(7) 0.68205(12) 0.0757(7) Uani 1 1 d . . . . .
C9 C 0.32908(10) 0.4975(7) 0.67594(11) 0.0793(8) Uani 1 1 d . . . . .
H9 H 0.3128 0.4591 0.6405 0.095 Uiso 1 1 calc R U . . .
C10 C 0.32597(9) 0.3476(7) 0.72232(11) 0.0780(7) Uani 1 1 d . . . . .
H10 H 0.3084 0.2060 0.7176 0.094 Uiso 1 1 calc R U . . .
C11 C 0.34914(8) 0.4087(6) 0.77614(10) 0.0673(6) Uani 1 1 d . . . . .
C12 C 0.37573(9) 0.6164(7) 0.78208(12) 0.0752(7) Uani 1 1 d . . . . .
H12 H 0.3913 0.6586 0.8177 0.090 Uiso 1 1 calc R U . . .
C13 C 0.37932(10) 0.7617(7) 0.73562(13) 0.0807(8) Uani 1 1 d . . . . .
H13 H 0.3975 0.9007 0.7401 0.097 Uiso 1 1 calc R U . . .
C14 C 0.34516(7) 0.2402(6) 0.82381(10) 0.0648(6) Uani 1 1 d . . . . .
H14 H 0.3370 0.0751 0.8152 0.078 Uiso 1 1 calc R U . . .
C15 C 0.34733(7) 0.1057(5) 0.91572(10) 0.0605(6) Uani 1 1 d . . . . .
H15 H 0.3431 -0.0541 0.8953 0.073 Uiso 1 1 calc R U . . .
C16 C 0.38851(7) 0.0891(5) 0.96074(10) 0.0594(5) Uani 1 1 d . . . . .
H16 H 0.3930 0.2486 0.9813 0.071 Uiso 1 1 calc R U . . .
C17 C 0.38432(9) -0.1199(7) 1.00255(12) 0.0732(7) Uani 1 1 d . . . . .
H17A H 0.4103 -0.1258 1.0316 0.088 Uiso 1 1 calc R U . . .
H17B H 0.3816 -0.2794 0.9827 0.088 Uiso 1 1 calc R U . . .
C18 C 0.34483(10) -0.0791(7) 1.03061(12) 0.0826(9) Uani 1 1 d . . . . .
H18A H 0.3418 -0.2206 1.0550 0.099 Uiso 1 1 calc R U . . .
H18B H 0.3492 0.0701 1.0541 0.099 Uiso 1 1 calc R U . . .
C19 C 0.30346(9) -0.0500(7) 0.98646(13) 0.0784(8) Uani 1 1 d . . . . .
H19A H 0.2968 -0.2073 0.9665 0.094 Uiso 1 1 calc R U . . .
H19B H 0.2796 -0.0093 1.0054 0.094 Uiso 1 1 calc R U . . .
C20 C 0.30829(8) 0.1547(6) 0.94409(12) 0.0716(7) Uani 1 1 d . . . . .
H20A H 0.3118 0.3151 0.9635 0.086 Uiso 1 1 calc R U . . .
H20B H 0.2822 0.1627 0.9153 0.086 Uiso 1 1 calc R U . . .
C21 C 0.45174(7) 0.2172(6) 0.93218(11) 0.0637(6) Uani 1 1 d . . . . .
H21 H 0.4473 0.3665 0.9503 0.076 Uiso 1 1 calc R U . . .
C22 C 0.48974(7) 0.1962(6) 0.90372(10) 0.0633(6) Uani 1 1 d . . . . .
C23 C 0.49398(8) -0.0025(6) 0.86798(12) 0.0754(7) Uani 1 1 d . . . . .
H23 H 0.4724 -0.1239 0.8608 0.090 Uiso 1 1 calc R U . . .
C24 C 0.53020(8) -0.0210(7) 0.84283(13) 0.0753(7) Uani 1 1 d . . . . .
H24 H 0.5327 -0.1548 0.8188 0.090 Uiso 1 1 calc R U . . .
C25 C 0.56272(7) 0.1579(6) 0.85317(11) 0.0652(6) Uani 1 1 d . . . . .
C26 C 0.55852(8) 0.3562(6) 0.88862(11) 0.0698(6) Uani 1 1 d . . . . .
H26 H 0.5802 0.4770 0.8958 0.084 Uiso 1 1 calc R U . . .
C27 C 0.52204(8) 0.3767(6) 0.91369(12) 0.0698(6) Uani 1 1 d . . . . .
H27 H 0.5193 0.5120 0.9373 0.084 Uiso 1 1 calc R U . . .
C28 C 0.60150(8) 0.1251(6) 0.82714(11) 0.0661(6) Uani 1 1 d . . . . .
H28 H 0.6040 -0.0222 0.8072 0.079 Uiso 1 1 calc R U . . .
C29 C 0.66789(7) 0.2194(6) 0.80296(11) 0.0621(6) Uani 1 1 d . . . . .
H29 H 0.6632 0.0512 0.7866 0.074 Uiso 1 1 calc R U . . .
C30 C 0.67062(7) 0.4058(5) 0.75530(10) 0.0610(6) Uani 1 1 d . . . . .
H30 H 0.6737 0.5757 0.7711 0.073 Uiso 1 1 calc R U . . .
C31 C 0.70977(8) 0.3454(7) 0.72784(11) 0.0745(7) Uani 1 1 d . . . . .
H31A H 0.7057 0.1826 0.7096 0.089 Uiso 1 1 calc R U . . .
H31B H 0.7120 0.4693 0.6989 0.089 Uiso 1 1 calc R U . . .
C32 C 0.75148(7) 0.3440(7) 0.77190(12) 0.0744(7) Uani 1 1 d . . . . .
H32A H 0.7755 0.2970 0.7537 0.089 Uiso 1 1 calc R U . . .
H32B H 0.7570 0.5114 0.7873 0.089 Uiso 1 1 calc R U . . .
C33 C 0.74878(8) 0.1638(7) 0.81954(13) 0.0775(8) Uani 1 1 d . . . . .
H33A H 0.7750 0.1757 0.8480 0.093 Uiso 1 1 calc R U . . .
H33B H 0.7467 -0.0060 0.8048 0.093 Uiso 1 1 calc R U . . .
C34 C 0.70976(8) 0.2191(8) 0.84710(12) 0.0783(8) Uani 1 1 d . . . . .
H34A H 0.7135 0.3812 0.8657 0.094 Uiso 1 1 calc R U . . .
H34B H 0.7078 0.0934 0.8758 0.094 Uiso 1 1 calc R U . . .
C35 C 0.60771(8) 0.5824(6) 0.70538(11) 0.0675(6) Uani 1 1 d . . . . .
H35 H 0.6173 0.7250 0.7263 0.081 Uiso 1 1 calc R U . . .
C36 C 0.56597(8) 0.5961(6) 0.66542(11) 0.0671(6) Uani 1 1 d . . . . .
C37 C 0.55341(9) 0.4124(7) 0.62552(12) 0.0778(8) Uani 1 1 d . . . . .
H37 H 0.5715 0.2766 0.6230 0.093 Uiso 1 1 calc R U . . .
C38 C 0.51351(10) 0.4295(7) 0.58871(13) 0.0834(9) Uani 1 1 d . . . . .
H38 H 0.5052 0.3042 0.5619 0.100 Uiso 1 1 calc R U . . .
C39 C 0.48650(8) 0.6288(6) 0.59164(11) 0.0691(6) Uani 1 1 d . . . . .
C40 C 0.49918(10) 0.8130(7) 0.63166(13) 0.0854(9) Uani 1 1 d . . . . .
H40 H 0.4810 0.9485 0.6343 0.103 Uiso 1 1 calc R U . . .
C41 C 0.53890(10) 0.7970(7) 0.66806(14) 0.0870(9) Uani 1 1 d . . . . .
H41 H 0.5473 0.9234 0.6945 0.104 Uiso 1 1 calc R U . . .
C42 C 0.44428(8) 0.6450(7) 0.55255(11) 0.0730(7) Uani 1 1 d . . . . .
H42 H 0.4335 0.5023 0.5325 0.088 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 C42 1.240(4) . ?
N1 C1 1.463(3) . ?
N2 C7 1.257(4) . ?
N2 C2 1.465(4) . ?
N3 C14 1.259(3) . ?
N3 C15 1.461(3) . ?
N4 C21 1.251(4) . ?
N4 C16 1.464(3) . ?
N5 C28 1.256(4) . ?
N5 C29 1.462(3) . ?
N6 C35 1.248(4) . ?
N6 C30 1.460(3) . ?
C1 C6 1.520(4) . ?
C1 C2 1.529(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.533(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.526(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.507(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.511(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.483(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(5) . ?
C8 C13 1.390(4) . ?
C9 C10 1.386(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 C14 1.476(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.527(3) . ?
C15 C20 1.528(3) . ?
C15 H15 0.9800 . ?
C16 C17 1.520(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.530(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.482(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(4) . ?
C22 C27 1.387(4) . ?
C23 C24 1.384(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(4) . ?
C25 C28 1.476(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.527(4) . ?
C29 C34 1.528(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.530(3) . ?
C30 H30 0.9800 . ?
C31 C32 1.524(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.505(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.522(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.476(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(4) . ?
C36 C41 1.377(4) . ?
C37 C38 1.396(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.370(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.379(4) . ?
C39 C42 1.479(3) . ?
C40 C41 1.387(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?

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
C42 N1 C1 118.4(3) . . ?
C7 N2 C2 118.5(3) . . ?
C14 N3 C15 115.5(3) . . ?
C21 N4 C16 117.0(2) . . ?
C28 N5 C29 116.9(2) . . ?
C35 N6 C30 117.2(2) . . ?
N1 C1 C6 109.1(2) . . ?
N1 C1 C2 108.4(2) . . ?
C6 C1 C2 110.6(3) . . ?
N1 C1 H1 109.6 . . ?
C6 C1 H1 109.6 . . ?
C2 C1 H1 109.6 . . ?
N2 C2 C1 107.9(2) . . ?
N2 C2 C3 108.9(3) . . ?
C1 C2 C3 110.1(3) . . ?
N2 C2 H2 110.0 . . ?
C1 C2 H2 110.0 . . ?
C3 C2 H2 110.0 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.2(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.5(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 111.7(3) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C8 121.3(3) . . ?
N2 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C13 119.2(3) . . ?
C9 C8 C7 119.9(3) . . ?
C13 C8 C7 120.9(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 C14 123.0(2) . . ?
C10 C11 C14 117.9(3) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N3 C14 C11 124.5(3) . . ?
N3 C14 H14 117.7 . . ?
C11 C14 H14 117.7 . . ?
N3 C15 C16 109.5(2) . . ?
N3 C15 C20 110.9(2) . . ?
C16 C15 C20 109.93(19) . . ?
N3 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C20 C15 H15 108.8 . . ?
N4 C16 C17 110.2(2) . . ?
N4 C16 C15 109.03(18) . . ?
C17 C16 C15 110.1(2) . . ?
N4 C16 H16 109.2 . . ?
C17 C16 H16 109.2 . . ?
C15 C16 H16 109.2 . . ?
C16 C17 C18 111.0(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.5(2) . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 111.1(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C15 111.1(2) . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20B 109.4 . . ?
C15 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 122.4(3) . . ?
N4 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C27 119.2(2) . . ?
C23 C22 C21 121.2(2) . . ?
C27 C22 C21 119.5(3) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(2) . . ?
C26 C25 C28 122.0(2) . . ?
C24 C25 C28 118.7(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.3(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N5 C28 C25 124.0(3) . . ?
N5 C28 H28 118.0 . . ?
C25 C28 H28 118.0 . . ?
N5 C29 C30 109.6(2) . . ?
N5 C29 C34 109.7(2) . . ?
C30 C29 C34 111.0(2) . . ?
N5 C29 H29 108.8 . . ?
C30 C29 H29 108.8 . . ?
C34 C29 H29 108.8 . . ?
N6 C30 C29 109.1(2) . . ?
N6 C30 C31 109.89(19) . . ?
C29 C30 C31 110.0(2) . . ?
N6 C30 H30 109.3 . . ?
C29 C30 H30 109.3 . . ?
C31 C30 H30 109.3 . . ?
C32 C31 C30 111.1(2) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.5(2) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 111.4(2) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C29 111.0(2) . . ?
C33 C34 H34A 109.4 . . ?
C29 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C29 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 124.0(3) . . ?
N6 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C37 C36 C41 119.1(2) . . ?
C37 C36 C35 121.5(3) . . ?
C41 C36 C35 119.4(3) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.1(2) . . ?
C38 C39 C42 120.3(3) . . ?
C40 C39 C42 120.6(3) . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.7(3) . . ?
C36 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
N1 C42 C39 122.9(3) . . ?
N1 C42 H42 118.6 . . ?
C39 C42 H42 118.6 . . ?

_refine_diff_density_max         0.114
_refine_diff_density_min         -0.130
_refine_diff_density_rms         0.029



####################################################################### 
# 
# 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_FormII_400K
_database_code_depnum_ccdc_archive 'CCDC 1573185'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.6765(8)
_cell_length_b                   5.3631(2)
_cell_length_c                   22.8467(5)
_cell_angle_alpha                90
_cell_angle_beta                 112.3240(10)
_cell_angle_gamma                90
_cell_volume                     3930.43(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    400(2)
_cell_measurement_reflns_used    7992
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      68.57

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.820
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      400(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11634
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.754
_diffrn_reflns_theta_max         66.384
_diffrn_reflns_theta_full        66.384
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.862
_reflns_number_total             5965
_reflns_number_gt                4705
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_max     0.743
_reflns_Friedel_fraction_full    0.743

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+0.4256P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00049(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.1(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5965
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08683(10) 0.7328(8) 0.36005(14) 0.0774(9) Uani 1 1 d . . . . .
H1 H 0.0857 0.5660 0.3768 0.093 Uiso 1 1 calc R U . . .
C30 C 0.07191(11) 0.1216(8) -0.07050(14) 0.0828(10) Uani 1 1 d . . . . .
H30 H 0.0808 0.2813 -0.0820 0.099 Uiso 1 1 calc R U . . .
N1 N 0.08181(9) 0.7120(7) 0.29398(12) 0.0831(8) Uani 1 1 d . . . . .
C2 C 0.12877(10) 0.8519(8) 0.39838(15) 0.0789(9) Uani 1 1 d . . . . .
H2 H 0.1320 1.0081 0.3784 0.095 Uiso 1 1 calc R U . . .
C15 C 0.37818(10) -0.0159(8) 0.35658(15) 0.0787(9) Uani 1 1 d . . . . .
H15 H 0.3701 -0.1810 0.3665 0.094 Uiso 1 1 calc R U . . .
C29 C 0.10015(11) -0.0828(8) -0.07691(15) 0.0821(10) Uani 1 1 d . . . . .
H29 H 0.0925 -0.2400 -0.0623 0.099 Uiso 1 1 calc R U . . .
N6 N 0.07628(11) 0.1324(7) -0.00410(13) 0.0942(10) Uani 1 1 d . . . . .
N2 N 0.16212(9) 0.6773(7) 0.40170(14) 0.0881(9) Uani 1 1 d . . . . .
C38 C 0.06377(15) 0.6285(10) 0.16147(18) 0.1081(15) Uani 1 1 d . . . . .
H38 H 0.0527 0.7735 0.1711 0.130 Uiso 1 1 calc R U . . .
C16 C 0.38064(10) -0.0215(8) 0.29186(15) 0.0817(10) Uani 1 1 d . . . . .
H16 H 0.3867 0.1465 0.2808 0.098 Uiso 1 1 calc R U . . .
N4 N 0.34062(10) -0.1049(7) 0.24508(15) 0.0955(10) Uani 1 1 d . . . . .
N5 N 0.14365(9) -0.0243(8) -0.03702(14) 0.0978(10) Uani 1 1 d . . . . .
C14 C 0.32031(10) 0.1038(8) 0.37698(17) 0.0863(10) Uani 1 1 d . . . . .
H14 H 0.3227 -0.0533 0.3952 0.104 Uiso 1 1 calc R U . . .
C35 C 0.07121(13) 0.3342(9) 0.01779(17) 0.0920(11) Uani 1 1 d . . . . .
H35 H 0.0640 0.4704 -0.0094 0.110 Uiso 1 1 calc R U . . .
N3 N 0.34654(10) 0.1664(7) 0.35508(15) 0.0935(10) Uani 1 1 d . . . . .
C8 C 0.21903(11) 0.5642(9) 0.37222(18) 0.0884(11) Uani 1 1 d . . . . .
C6 C 0.05162(12) 0.8896(10) 0.36438(17) 0.1001(14) Uani 1 1 d . . . . .
H6A H 0.0513 1.0499 0.3445 0.120 Uiso 1 1 calc R U . . .
H6B H 0.0253 0.8074 0.3413 0.120 Uiso 1 1 calc R U . . .
C39 C 0.08354(12) 0.4616(8) 0.20801(16) 0.0853(10) Uani 1 1 d . . . . .
C9 C 0.23129(11) 0.3639(10) 0.41290(19) 0.0957(12) Uani 1 1 d . . . . .
H9 H 0.2175 0.3293 0.4398 0.115 Uiso 1 1 calc R U . . .
C10 C 0.26398(12) 0.2143(10) 0.4139(2) 0.0964(12) Uani 1 1 d . . . . .
H10 H 0.2715 0.0771 0.4408 0.116 Uiso 1 1 calc R U . . .
C32 C 0.02264(12) 0.0485(10) -0.18228(16) 0.1007(13) Uani 1 1 d . . . . .
H32A H -0.0061 0.0089 -0.2084 0.121 Uiso 1 1 calc R U . . .
H32B H 0.0296 0.2058 -0.1969 0.121 Uiso 1 1 calc R U . . .
C34 C 0.09557(13) -0.1138(11) -0.14527(17) 0.1067(14) Uani 1 1 d . . . . .
H34A H 0.1065 0.0331 -0.1585 0.128 Uiso 1 1 calc R U . . .
H34B H 0.1119 -0.2562 -0.1486 0.128 Uiso 1 1 calc R U . . .
C31 C 0.02726(11) 0.0737(11) -0.11356(16) 0.1022(13) Uani 1 1 d . . . . .
H31A H 0.0099 0.2100 -0.1099 0.123 Uiso 1 1 calc R U . . .
H31B H 0.0176 -0.0782 -0.1004 0.123 Uiso 1 1 calc R U . . .
C22 C 0.28182(13) -0.0204(10) 0.14968(19) 0.1006(13) Uani 1 1 d . . . . .
C3 C 0.13275(13) 0.9010(10) 0.46638(17) 0.0994(13) Uani 1 1 d . . . . .
H3A H 0.1341 0.7426 0.4876 0.119 Uiso 1 1 calc R U . . .
H3B H 0.1586 0.9891 0.4887 0.119 Uiso 1 1 calc R U . . .
C11 C 0.28550(11) 0.2655(8) 0.37559(17) 0.0845(10) Uani 1 1 d . . . . .
C36 C 0.07565(13) 0.3763(9) 0.08361(16) 0.0871(10) Uani 1 1 d . . . . .
C37 C 0.05994(17) 0.5844(10) 0.09975(18) 0.1158(16) Uani 1 1 d . . . . .
H37 H 0.0462 0.7008 0.0686 0.139 Uiso 1 1 calc R U . . .
C7 C 0.18421(11) 0.7263(9) 0.37066(18) 0.0890(10) Uani 1 1 d . . . . .
H7 H 0.1785 0.8694 0.3458 0.107 Uiso 1 1 calc R U . . .
C13 C 0.24017(13) 0.6153(9) 0.3328(2) 0.1060(14) Uani 1 1 d . . . . .
H13 H 0.2320 0.7486 0.3048 0.127 Uiso 1 1 calc R U . . .
C20 C 0.41997(12) 0.0566(10) 0.40644(17) 0.0971(12) Uani 1 1 d . . . . .
H20A H 0.4182 0.0513 0.4478 0.117 Uiso 1 1 calc R U . . .
H20B H 0.4265 0.2265 0.3989 0.117 Uiso 1 1 calc R U . . .
C5 C 0.05589(15) 0.9308(12) 0.4318(2) 0.1187(18) Uani 1 1 d . . . . .
H5A H 0.0539 0.7720 0.4507 0.142 Uiso 1 1 calc R U . . .
H5B H 0.0333 1.0360 0.4323 0.142 Uiso 1 1 calc R U . . .
C42 C 0.08760(12) 0.5062(9) 0.27397(16) 0.0875(10) Uani 1 1 d . . . . .
H42 H 0.0949 0.3725 0.3020 0.105 Uiso 1 1 calc R U . . .
C12 C 0.27351(13) 0.4676(10) 0.3353(2) 0.1055(14) Uani 1 1 d . . . . .
H12 H 0.2880 0.5052 0.3095 0.127 Uiso 1 1 calc R U . . .
C21 C 0.32231(11) 0.0370(10) 0.20001(17) 0.0966(12) Uani 1 1 d . . . . .
H21 H 0.3349 0.1880 0.1980 0.116 Uiso 1 1 calc R U . . .
C19 C 0.45484(12) -0.1148(11) 0.40638(19) 0.1064(14) Uani 1 1 d . . . . .
H19A H 0.4813 -0.0546 0.4366 0.128 Uiso 1 1 calc R U . . .
H19B H 0.4503 -0.2811 0.4191 0.128 Uiso 1 1 calc R U . . .
C18 C 0.45641(12) -0.1243(13) 0.3411(2) 0.1194(17) Uani 1 1 d . . . . .
H18A H 0.4642 0.0382 0.3305 0.143 Uiso 1 1 calc R U . . .
H18B H 0.4774 -0.2434 0.3410 0.143 Uiso 1 1 calc R U . . .
C4 C 0.09697(17) 1.0519(11) 0.47004(19) 0.1175(17) Uani 1 1 d . . . . .
H4A H 0.0998 1.0656 0.5138 0.141 Uiso 1 1 calc R U . . .
H4B H 0.0977 1.2187 0.4541 0.141 Uiso 1 1 calc R U . . .
C41 C 0.09586(19) 0.2092(11) 0.1306(2) 0.1277(19) Uani 1 1 d . . . . .
H41 H 0.1078 0.0671 0.1213 0.153 Uiso 1 1 calc R U . . .
C28 C 0.16135(13) -0.1613(10) 0.00916(19) 0.1035(13) Uani 1 1 d . . . . .
H28 H 0.1472 -0.3013 0.0144 0.124 Uiso 1 1 calc R U . . .
C26 C 0.22807(14) 0.0738(12) 0.0498(2) 0.1195(17) Uani 1 1 d . . . . .
H26 H 0.2186 0.1715 0.0134 0.143 Uiso 1 1 calc R U . . .
C25 C 0.20367(13) -0.1139(10) 0.05613(19) 0.1029(13) Uani 1 1 d . . . . .
C33 C 0.05055(14) -0.1513(11) -0.18891(17) 0.1066(14) Uani 1 1 d . . . . .
H33A H 0.0487 -0.1551 -0.2323 0.128 Uiso 1 1 calc R U . . .
H33B H 0.0410 -0.3112 -0.1798 0.128 Uiso 1 1 calc R U . . .
C17 C 0.41504(13) -0.1983(11) 0.29229(19) 0.1088(15) Uani 1 1 d . . . . .
H17A H 0.4083 -0.3663 0.3010 0.131 Uiso 1 1 calc R U . . .
H17B H 0.4167 -0.1983 0.2509 0.131 Uiso 1 1 calc R U . . .
C40 C 0.0986(2) 0.2509(10) 0.19176(19) 0.131(2) Uani 1 1 d . . . . .
H40 H 0.1111 0.1310 0.2226 0.157 Uiso 1 1 calc R U . . .
C27 C 0.26636(13) 0.1225(12) 0.0958(2) 0.1185(17) Uani 1 1 d . . . . .
H27 H 0.2821 0.2544 0.0905 0.142 Uiso 1 1 calc R U . . .
C23 C 0.25813(16) -0.2179(12) 0.1553(2) 0.137(2) Uani 1 1 d . . . . .
H23 H 0.2683 -0.3219 0.1904 0.165 Uiso 1 1 calc R U . . .
C24 C 0.21922(16) -0.2622(13) 0.1087(2) 0.138(2) Uani 1 1 d . . . . .
H24 H 0.2034 -0.3952 0.1133 0.166 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 N1 1.456(4) . ?
C1 C6 1.517(5) . ?
C1 C2 1.524(5) . ?
C1 H1 0.9800 . ?
C30 N6 1.467(4) . ?
C30 C31 1.508(5) . ?
C30 C29 1.514(5) . ?
C30 H30 0.9800 . ?
N1 C42 1.240(5) . ?
C2 N2 1.467(4) . ?
C2 C3 1.530(5) . ?
C2 H2 0.9800 . ?
C15 N3 1.460(4) . ?
C15 C16 1.513(5) . ?
C15 C20 1.515(5) . ?
C15 H15 0.9800 . ?
C29 N5 1.470(4) . ?
C29 C34 1.518(5) . ?
C29 H29 0.9800 . ?
N6 C35 1.232(5) . ?
N2 C7 1.253(5) . ?
C38 C39 1.360(6) . ?
C38 C37 1.385(5) . ?
C38 H38 0.9300 . ?
C16 N4 1.463(5) . ?
C16 C17 1.521(5) . ?
C16 H16 0.9800 . ?
N4 C21 1.243(5) . ?
N5 C28 1.240(5) . ?
C14 N3 1.240(5) . ?
C14 C11 1.477(5) . ?
C14 H14 0.9300 . ?
C35 C36 1.470(5) . ?
C35 H35 0.9300 . ?
C8 C9 1.377(6) . ?
C8 C13 1.387(6) . ?
C8 C7 1.477(5) . ?
C6 C5 1.506(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C39 C40 1.354(6) . ?
C39 C42 1.479(5) . ?
C9 C10 1.382(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C32 C33 1.490(6) . ?
C32 C31 1.522(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C34 C33 1.513(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C22 C27 1.374(6) . ?
C22 C23 1.376(7) . ?
C22 C21 1.470(5) . ?
C3 C4 1.510(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C11 C12 1.380(6) . ?
C36 C37 1.353(6) . ?
C36 C41 1.369(6) . ?
C37 H37 0.9300 . ?
C7 H7 0.9300 . ?
C13 C12 1.385(6) . ?
C13 H13 0.9300 . ?
C20 C19 1.519(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 C4 1.506(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C42 H42 0.9300 . ?
C12 H12 0.9300 . ?
C21 H21 0.9300 . ?
C19 C18 1.514(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 C17 1.498(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C41 C40 1.383(6) . ?
C41 H41 0.9300 . ?
C28 C25 1.474(5) . ?
C28 H28 0.9300 . ?
C26 C25 1.358(7) . ?
C26 C27 1.370(6) . ?
C26 H26 0.9300 . ?
C25 C24 1.370(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C40 H40 0.9300 . ?
C27 H27 0.9300 . ?
C23 C24 1.385(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C6 109.1(3) . . ?
N1 C1 C2 109.9(3) . . ?
C6 C1 C2 110.3(3) . . ?
N1 C1 H1 109.2 . . ?
C6 C1 H1 109.2 . . ?
C2 C1 H1 109.2 . . ?
N6 C30 C31 111.0(3) . . ?
N6 C30 C29 108.2(3) . . ?
C31 C30 C29 110.8(3) . . ?
N6 C30 H30 108.9 . . ?
C31 C30 H30 108.9 . . ?
C29 C30 H30 108.9 . . ?
C42 N1 C1 118.6(3) . . ?
N2 C2 C1 108.9(3) . . ?
N2 C2 C3 107.0(3) . . ?
C1 C2 C3 110.7(3) . . ?
N2 C2 H2 110.1 . . ?
C1 C2 H2 110.1 . . ?
C3 C2 H2 110.1 . . ?
N3 C15 C16 108.1(3) . . ?
N3 C15 C20 110.0(3) . . ?
C16 C15 C20 110.3(3) . . ?
N3 C15 H15 109.5 . . ?
C16 C15 H15 109.5 . . ?
C20 C15 H15 109.5 . . ?
N5 C29 C30 109.5(3) . . ?
N5 C29 C34 110.1(3) . . ?
C30 C29 C34 111.1(3) . . ?
N5 C29 H29 108.7 . . ?
C30 C29 H29 108.7 . . ?
C34 C29 H29 108.7 . . ?
C35 N6 C30 118.7(4) . . ?
C7 N2 C2 118.4(3) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
N4 C16 C15 109.3(3) . . ?
N4 C16 C17 109.8(3) . . ?
C15 C16 C17 110.0(3) . . ?
N4 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C21 N4 C16 117.5(4) . . ?
C28 N5 C29 117.4(4) . . ?
N3 C14 C11 123.5(4) . . ?
N3 C14 H14 118.3 . . ?
C11 C14 H14 118.3 . . ?
N6 C35 C36 125.1(4) . . ?
N6 C35 H35 117.5 . . ?
C36 C35 H35 117.5 . . ?
C14 N3 C15 118.0(4) . . ?
C9 C8 C13 119.2(4) . . ?
C9 C8 C7 121.0(4) . . ?
C13 C8 C7 119.8(4) . . ?
C5 C6 C1 112.3(3) . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C40 C39 C38 117.9(4) . . ?
C40 C39 C42 121.1(4) . . ?
C38 C39 C42 121.0(4) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C33 C32 C31 110.5(4) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C33 C34 C29 111.8(3) . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C30 C31 C32 111.6(3) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C27 C22 C23 118.0(4) . . ?
C27 C22 C21 121.0(5) . . ?
C23 C22 C21 121.0(4) . . ?
C4 C3 C2 112.9(3) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 C14 120.4(4) . . ?
C12 C11 C14 120.8(4) . . ?
C37 C36 C41 117.8(4) . . ?
C37 C36 C35 120.6(4) . . ?
C41 C36 C35 121.7(4) . . ?
C36 C37 C38 121.7(4) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
N2 C7 C8 122.2(4) . . ?
N2 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C20 C19 112.2(4) . . ?
C15 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C6 C5 C4 111.1(4) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N1 C42 C39 123.6(4) . . ?
N1 C42 H42 118.2 . . ?
C39 C42 H42 118.2 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N4 C21 C22 123.7(5) . . ?
N4 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C18 C19 C20 110.4(3) . . ?
C18 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C17 C18 C19 111.1(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C5 C4 C3 110.6(4) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C36 C41 C40 120.3(5) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
N5 C28 C25 123.5(5) . . ?
N5 C28 H28 118.3 . . ?
C25 C28 H28 118.3 . . ?
C25 C26 C27 121.4(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 C28 122.6(4) . . ?
C24 C25 C28 119.3(5) . . ?
C32 C33 C34 112.6(4) . . ?
C32 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C18 C17 C16 111.5(4) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C22 C23 C24 120.2(5) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?

_refine_diff_density_max         0.121
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.028



####################################################################### 
# 
# 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_FormI_130K
_database_code_depnum_ccdc_archive 'CCDC 1573184'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   31.2568(10)
_cell_length_b                   5.2632(2)
_cell_length_c                   23.9083(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.653(3)
_cell_angle_gamma                90
_cell_volume                     3865.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.8660
_cell_measurement_theta_max      75.2770

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_T_min  0.80620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            17619
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         76.033
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7553
_reflns_number_gt                7068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_max     0.885
_reflns_Friedel_fraction_full    0.922

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+1.5905P] 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_abs_structure_details 
;
 Flack x determined using 2746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7553
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.045
_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 0.64683(7) 0.3079(5) 0.12473(9) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.57342(7) 0.0437(5) 0.06539(9) 0.0367(5) Uani 1 1 d . . . . .
N3 N 0.36664(7) 0.2865(5) 0.16856(9) 0.0368(5) Uani 1 1 d . . . . .
N4 N 0.36730(7) 0.3878(5) 0.28624(9) 0.0372(5) Uani 1 1 d . . . . .
N5 N 0.57729(7) 0.8380(5) 0.45555(9) 0.0384(5) Uani 1 1 d . . . . .
N6 N 0.66001(7) 0.7965(5) 0.41953(10) 0.0451(6) Uani 1 1 d . . . . .
C1 C 0.65173(8) 0.1076(5) 0.08388(10) 0.0337(5) Uani 1 1 d . . . . .
H1 H 0.6559 -0.0591 0.1042 0.040 Uiso 1 1 calc R U . . .
C2 C 0.61066(8) 0.0950(5) 0.03790(10) 0.0337(5) Uani 1 1 d . . . . .
H2 H 0.6063 0.2613 0.0174 0.040 Uiso 1 1 calc R U . . .
C3 C 0.61533(8) -0.1159(6) -0.00432(11) 0.0393(6) Uani 1 1 d . . . . .
H3A H 0.5889 -0.1213 -0.0344 0.047 Uiso 1 1 calc R U . . .
H3B H 0.6181 -0.2817 0.0156 0.047 Uiso 1 1 calc R U . . .
C4 C 0.65548(9) -0.0714(6) -0.03148(12) 0.0435(6) Uani 1 1 d . . . . .
H4A H 0.6588 -0.2156 -0.0569 0.052 Uiso 1 1 calc R U . . .
H4B H 0.6512 0.0849 -0.0549 0.052 Uiso 1 1 calc R U . . .
C5 C 0.69675(9) -0.0449(6) 0.01344(12) 0.0409(6) Uani 1 1 d . . . . .
H5A H 0.7033 -0.2089 0.0334 0.049 Uiso 1 1 calc R U . . .
H5B H 0.7215 -0.0017 -0.0053 0.049 Uiso 1 1 calc R U . . .
C6 C 0.69152(8) 0.1612(6) 0.05649(11) 0.0376(6) Uani 1 1 d . . . . .
H6A H 0.6880 0.3283 0.0372 0.045 Uiso 1 1 calc R U . . .
H6B H 0.7180 0.1679 0.0864 0.045 Uiso 1 1 calc R U . . .
C7 C 0.54714(8) 0.2247(6) 0.06696(11) 0.0357(5) Uani 1 1 d . . . . .
H7 H 0.5520 0.3813 0.0494 0.043 Uiso 1 1 calc R U . . .
C8 C 0.50905(8) 0.2008(6) 0.09530(11) 0.0358(5) Uani 1 1 d . . . . .
C9 C 0.47619(8) 0.3841(6) 0.08540(11) 0.0383(6) Uani 1 1 d . . . . .
H9 H 0.4789 0.5247 0.0614 0.046 Uiso 1 1 calc R U . . .
C10 C 0.43964(8) 0.3624(6) 0.11034(11) 0.0380(6) Uani 1 1 d . . . . .
H10 H 0.4173 0.4866 0.1029 0.046 Uiso 1 1 calc R U . . .
C11 C 0.43579(8) 0.1595(6) 0.14605(11) 0.0364(5) Uani 1 1 d . . . . .
C12 C 0.46893(9) -0.0212(6) 0.15680(12) 0.0401(6) Uani 1 1 d . . . . .
H12 H 0.4666 -0.1594 0.1816 0.048 Uiso 1 1 calc R U . . .
C13 C 0.50535(8) -0.0005(6) 0.13152(12) 0.0410(6) Uani 1 1 d . . . . .
H13 H 0.5278 -0.1245 0.1390 0.049 Uiso 1 1 calc R U . . .
C14 C 0.39682(8) 0.1239(6) 0.17186(11) 0.0362(5) Uani 1 1 d . . . . .
H14 H 0.3943 -0.0293 0.1920 0.043 Uiso 1 1 calc R U . . .
C15 C 0.32989(8) 0.2189(5) 0.19534(11) 0.0346(5) Uani 1 1 d . . . . .
H15 H 0.3346 0.0434 0.2113 0.041 Uiso 1 1 calc R U . . .
C16 C 0.32717(8) 0.4043(5) 0.24410(10) 0.0347(5) Uani 1 1 d . . . . .
H16 H 0.3237 0.5813 0.2287 0.042 Uiso 1 1 calc R U . . .
C17 C 0.28822(8) 0.3381(6) 0.27158(11) 0.0396(6) Uani 1 1 d . . . . .
H17A H 0.2861 0.4621 0.3021 0.047 Uiso 1 1 calc R U . . .
H17B H 0.2925 0.1673 0.2891 0.047 Uiso 1 1 calc R U . . .
C18 C 0.24597(8) 0.3412(6) 0.22758(11) 0.0396(6) Uani 1 1 d . . . . .
H18A H 0.2214 0.2905 0.2461 0.048 Uiso 1 1 calc R U . . .
H18B H 0.2403 0.5159 0.2127 0.048 Uiso 1 1 calc R U . . .
C19 C 0.24852(8) 0.1615(6) 0.17859(12) 0.0407(6) Uani 1 1 d . . . . .
H19A H 0.2216 0.1760 0.1496 0.049 Uiso 1 1 calc R U . . .
H19B H 0.2508 -0.0156 0.1928 0.049 Uiso 1 1 calc R U . . .
C20 C 0.28788(8) 0.2225(7) 0.15122(11) 0.0411(6) Uani 1 1 d . . . . .
H20A H 0.2899 0.0961 0.1211 0.049 Uiso 1 1 calc R U . . .
H20B H 0.2840 0.3924 0.1332 0.049 Uiso 1 1 calc R U . . .
C21 C 0.39051(8) 0.5856(6) 0.29441(10) 0.0365(5) Uani 1 1 d . . . . .
H21 H 0.3804 0.7350 0.2738 0.044 Uiso 1 1 calc R U . . .
C22 C 0.43259(8) 0.5960(6) 0.33445(11) 0.0368(5) Uani 1 1 d . . . . .
C23 C 0.44498(9) 0.4078(6) 0.37449(11) 0.0408(6) Uani 1 1 d . . . . .
H23 H 0.4261 0.2682 0.3769 0.049 Uiso 1 1 calc R U . . .
C24 C 0.48498(9) 0.4222(6) 0.41134(12) 0.0433(6) Uani 1 1 d . . . . .
H24 H 0.4933 0.2919 0.4387 0.052 Uiso 1 1 calc R U . . .
C25 C 0.51284(8) 0.6250(6) 0.40847(11) 0.0379(6) Uani 1 1 d . . . . .
C26 C 0.50038(9) 0.8136(6) 0.36817(12) 0.0433(6) Uani 1 1 d . . . . .
H26 H 0.5193 0.9525 0.3656 0.052 Uiso 1 1 calc R U . . .
C27 C 0.46032(9) 0.8002(6) 0.33158(12) 0.0445(6) Uani 1 1 d . . . . .
H27 H 0.4518 0.9313 0.3045 0.053 Uiso 1 1 calc R U . . .
C28 C 0.55524(8) 0.6377(6) 0.44791(11) 0.0391(6) Uani 1 1 d . . . . .
H28 H 0.5662 0.4889 0.4681 0.047 Uiso 1 1 calc R U . . .
C29 C 0.61878(8) 0.8288(6) 0.49566(10) 0.0385(6) Uani 1 1 d . . . . .
H29 H 0.6268 0.6479 0.5051 0.046 Uiso 1 1 calc R U . . .
C30 C 0.65392(9) 0.9536(7) 0.46769(12) 0.0436(6) Uani 1 1 d . . . . .
H30 H 0.6443 1.1277 0.4541 0.052 Uiso 1 1 calc R U . . .
C31 C 0.69713(9) 0.9703(8) 0.51025(14) 0.0558(9) Uani 1 1 d . . . . .
H31A H 0.7081 0.7966 0.5202 0.067 Uiso 1 1 calc R U . . .
H31B H 0.7189 1.0599 0.4923 0.067 Uiso 1 1 calc R U . . .
C32 C 0.69167(10) 1.1113(8) 0.56456(15) 0.0598(9) Uani 1 1 d . . . . .
H32A H 0.7197 1.1117 0.5918 0.072 Uiso 1 1 calc R U . . .
H32B H 0.6833 1.2898 0.5552 0.072 Uiso 1 1 calc R U . . .
C33 C 0.65687(10) 0.9842(8) 0.59191(13) 0.0548(8) Uani 1 1 d . . . . .
H33A H 0.6664 0.8104 0.6043 0.066 Uiso 1 1 calc R U . . .
H33B H 0.6528 1.0818 0.6260 0.066 Uiso 1 1 calc R U . . .
C34 C 0.61391(9) 0.9711(7) 0.54992(11) 0.0448(7) Uani 1 1 d . . . . .
H34A H 0.6034 1.1456 0.5399 0.054 Uiso 1 1 calc R U . . .
H34B H 0.5919 0.8839 0.5681 0.054 Uiso 1 1 calc R U . . .
C35 C 0.64093(9) 0.8599(6) 0.37033(11) 0.0427(6) Uani 1 1 d . . . . .
H35 H 0.6242 1.0116 0.3656 0.051 Uiso 1 1 calc R U . . .
C36 C 0.64403(9) 0.7034(6) 0.31981(12) 0.0417(6) Uani 1 1 d . . . . .
C37 C 0.67116(9) 0.4922(6) 0.32541(11) 0.0422(6) Uani 1 1 d . . . . .
H37 H 0.6880 0.4502 0.3615 0.051 Uiso 1 1 calc R U . . .
C38 C 0.67366(9) 0.3429(6) 0.27851(11) 0.0421(6) Uani 1 1 d . . . . .
H38 H 0.6916 0.1959 0.2828 0.050 Uiso 1 1 calc R U . . .
C39 C 0.65011(8) 0.4062(6) 0.22486(11) 0.0372(6) Uani 1 1 d . . . . .
C40 C 0.62314(9) 0.6177(6) 0.21913(12) 0.0408(6) Uani 1 1 d . . . . .
H40 H 0.6068 0.6621 0.1829 0.049 Uiso 1 1 calc R U . . .
C41 C 0.62004(9) 0.7642(6) 0.26646(12) 0.0434(6) Uani 1 1 d . . . . .
H41 H 0.6013 0.9078 0.2624 0.052 Uiso 1 1 calc R U . . .
C42 C 0.65373(7) 0.2383(6) 0.17643(11) 0.0360(5) Uani 1 1 d . . . . .
H42 H 0.6618 0.0663 0.1846 0.043 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 C42 1.269(3) . ?
N1 C1 1.464(3) . ?
N2 C7 1.263(4) . ?
N2 C2 1.464(3) . ?
N3 C14 1.265(4) . ?
N3 C15 1.459(3) . ?
N4 C21 1.263(4) . ?
N4 C16 1.459(3) . ?
N5 C28 1.254(4) . ?
N5 C29 1.464(3) . ?
N6 C35 1.262(4) . ?
N6 C30 1.458(4) . ?
C1 C2 1.529(3) . ?
C1 C6 1.535(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.525(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.534(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.480(3) . ?
C7 H7 0.9500 . ?
C8 C13 1.387(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C14 1.476(3) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.525(3) . ?
C15 C16 1.535(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.527(3) . ?
C16 H16 1.0000 . ?
C17 C18 1.529(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.531(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.478(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 C27 1.390(4) . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C28 1.479(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.530(4) . ?
C29 C30 1.535(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.536(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.532(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.523(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.480(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 C41 1.392(4) . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C42 1.478(4) . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 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
C42 N1 C1 115.0(2) . . ?
C7 N2 C2 116.7(2) . . ?
C14 N3 C15 116.5(2) . . ?
C21 N4 C16 117.0(2) . . ?
C28 N5 C29 117.6(2) . . ?
C35 N6 C30 118.6(3) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C6 110.2(2) . . ?
C2 C1 C6 109.88(19) . . ?
N1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
C6 C1 H1 109.1 . . ?
N2 C2 C3 110.1(2) . . ?
N2 C2 C1 108.47(19) . . ?
C3 C2 C1 109.7(2) . . ?
N2 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
C2 C3 C4 110.8(2) . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 111.6(2) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 111.0(2) . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C1 110.7(2) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 C8 122.1(3) . . ?
N2 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 C7 121.2(2) . . ?
C9 C8 C7 119.5(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 C14 121.9(2) . . ?
C12 C11 C14 118.6(3) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C8 C13 C12 120.1(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C14 C11 123.5(3) . . ?
N3 C14 H14 118.3 . . ?
C11 C14 H14 118.3 . . ?
N3 C15 C20 109.9(2) . . ?
N3 C15 C16 109.7(2) . . ?
C20 C15 C16 110.9(2) . . ?
N3 C15 H15 108.8 . . ?
C20 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
N4 C16 C17 109.97(19) . . ?
N4 C16 C15 109.0(2) . . ?
C17 C16 C15 110.0(2) . . ?
N4 C16 H16 109.3 . . ?
C17 C16 H16 109.3 . . ?
C15 C16 H16 109.3 . . ?
C16 C17 C18 111.0(2) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.2(2) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.1(2) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 111.0(2) . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
N4 C21 C22 123.2(3) . . ?
N4 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C27 119.4(2) . . ?
C23 C22 C21 121.6(2) . . ?
C27 C22 C21 119.0(2) . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 119.1(2) . . ?
C24 C25 C28 120.0(3) . . ?
C26 C25 C28 120.9(3) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 120.3(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N5 C28 C25 122.3(3) . . ?
N5 C28 H28 118.9 . . ?
C25 C28 H28 118.9 . . ?
N5 C29 C34 108.9(2) . . ?
N5 C29 C30 108.6(2) . . ?
C34 C29 C30 110.6(2) . . ?
N5 C29 H29 109.6 . . ?
C34 C29 H29 109.6 . . ?
C30 C29 H29 109.6 . . ?
N6 C30 C29 108.0(2) . . ?
N6 C30 C31 109.2(2) . . ?
C29 C30 C31 110.4(2) . . ?
N6 C30 H30 109.7 . . ?
C29 C30 H30 109.7 . . ?
C31 C30 H30 109.7 . . ?
C32 C31 C30 111.5(2) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 110.6(3) . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 110.5(3) . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C33 C34 C29 111.6(2) . . ?
C33 C34 H34A 109.3 . . ?
C29 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C29 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
N6 C35 C36 121.5(3) . . ?
N6 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C41 119.2(3) . . ?
C37 C36 C35 119.8(3) . . ?
C41 C36 C35 121.0(3) . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.3(3) . . ?
C40 C39 C42 122.4(2) . . ?
C38 C39 C42 118.3(3) . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
N1 C42 C39 124.5(3) . . ?
N1 C42 H42 117.7 . . ?
C39 C42 H42 117.7 . . ?

_refine_diff_density_max         0.169
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.043



####################################################################### 
# 
# 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_FormIII_100K
_database_code_depnum_ccdc_archive 'CCDC 1573187'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.4316(17)
_cell_length_b                   5.1870(3)
_cell_length_c                   22.8480(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.905(4)
_cell_angle_gamma                90
_cell_volume                     3714.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    322
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      70.92

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.522
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            22421
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.001
_diffrn_reflns_theta_max         70.917
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measured_fraction_theta_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             6438
_reflns_number_gt                4495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_max     0.874
_reflns_Friedel_fraction_full    0.936

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0594P)²] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00118(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1456 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     434
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.38937(13) 0.1788(10) 0.26756(19) 0.0329(11) Uani 1 1 d . . . . .
H1A H 0.3947 0.3614 0.2574 0.040 Uiso 1 1 calc R U . . .
C2 C 0.38471(13) 0.1661(9) 0.33249(18) 0.0288(10) Uani 1 1 d . . . . .
H2A H 0.3771 -0.0135 0.3416 0.035 Uiso 1 1 calc R U . . .
C3 C 0.42645(14) 0.2446(9) 0.3770(2) 0.0323(11) Uani 1 1 d . . . . .
H3A H 0.4327 0.4272 0.3700 0.039 Uiso 1 1 calc R U . . .
H3B H 0.4234 0.2294 0.4189 0.039 Uiso 1 1 calc R U . . .
C4 C 0.46357(13) 0.0773(10) 0.37034(19) 0.0328(11) Uani 1 1 d . . . . .
H4A H 0.4903 0.1384 0.3986 0.039 Uiso 1 1 calc R U . . .
H4B H 0.4587 -0.1031 0.3810 0.039 Uiso 1 1 calc R U . . .
C5 C 0.46824(13) 0.0872(11) 0.3057(2) 0.0374(11) Uani 1 1 d . . . . .
H5A H 0.4912 -0.0317 0.3016 0.045 Uiso 1 1 calc R U . . .
H5B H 0.4763 0.2639 0.2965 0.045 Uiso 1 1 calc R U . . .
C6 C 0.42645(14) 0.0108(10) 0.2610(2) 0.0360(12) Uani 1 1 d . . . . .
H6A H 0.4297 0.0266 0.2192 0.043 Uiso 1 1 calc R U . . .
H6B H 0.4201 -0.1718 0.2677 0.043 Uiso 1 1 calc R U . . .
N1 N 0.35003(11) 0.0871(8) 0.22611(16) 0.0335(9) Uani 1 1 d . . . . .
N2 N 0.35051(11) 0.3432(8) 0.33733(16) 0.0322(9) Uani 1 1 d . . . . .
C7 C 0.32291(14) 0.2614(9) 0.36337(19) 0.0314(10) Uani 1 1 d . . . . .
H7A H 0.3257 0.0921 0.3798 0.038 Uiso 1 1 calc R U . . .
C8 C 0.28669(14) 0.4216(10) 0.36880(19) 0.0320(11) Uani 1 1 d . . . . .
C9 C 0.26521(14) 0.3659(10) 0.4127(2) 0.0343(11) Uani 1 1 d . . . . .
H9A H 0.2738 0.2211 0.4384 0.041 Uiso 1 1 calc R U . . .
C10 C 0.23147(14) 0.5169(10) 0.4198(2) 0.0342(11) Uani 1 1 d . . . . .
H10A H 0.2175 0.4784 0.4506 0.041 Uiso 1 1 calc R U . . .
C11 C 0.21833(14) 0.7262(10) 0.3811(2) 0.0320(11) Uani 1 1 d . . . . .
C12 C 0.23956(14) 0.7789(10) 0.3362(2) 0.0370(12) Uani 1 1 d . . . . .
H12A H 0.2306 0.9207 0.3097 0.044 Uiso 1 1 calc R U . . .
C13 C 0.27304(14) 0.6290(10) 0.3300(2) 0.0361(12) Uani 1 1 d . . . . .
H13A H 0.2869 0.6670 0.2992 0.043 Uiso 1 1 calc R U . . .
C14 C 0.18374(14) 0.8959(10) 0.3883(2) 0.0340(11) Uani 1 1 d . . . . .
H14A H 0.1781 1.0480 0.3644 0.041 Uiso 1 1 calc R U . . .
C15 C 0.12866(13) 1.0410(10) 0.42965(19) 0.0306(10) Uani 1 1 d . . . . .
H15A H 0.1339 1.2064 0.4102 0.037 Uiso 1 1 calc R U . . .
C16 C 0.08437(13) 0.9367(9) 0.39789(18) 0.0280(10) Uani 1 1 d . . . . .
H16A H 0.0806 0.7625 0.4145 0.034 Uiso 1 1 calc R U . . .
C17 C 0.05003(13) 1.1192(9) 0.40883(19) 0.0312(10) Uani 1 1 d . . . . .
H17A H 0.0525 1.2873 0.3895 0.037 Uiso 1 1 calc R U . . .
H17B H 0.0216 1.0468 0.3894 0.037 Uiso 1 1 calc R U . . .
C18 C 0.05359(14) 1.1619(10) 0.47555(19) 0.0357(11) Uani 1 1 d . . . . .
H18A H 0.0479 0.9977 0.4941 0.043 Uiso 1 1 calc R U . . .
H18B H 0.0318 1.2887 0.4801 0.043 Uiso 1 1 calc R U . . .
C19 C 0.09753(15) 1.2594(10) 0.5083(2) 0.0362(11) Uani 1 1 d . . . . .
H19A H 0.0999 1.2666 0.5523 0.043 Uiso 1 1 calc R U . . .
H19B H 0.1014 1.4364 0.4943 0.043 Uiso 1 1 calc R U . . .
C20 C 0.13238(14) 1.0858(10) 0.49669(18) 0.0338(11) Uani 1 1 d . . . . .
H20A H 0.1312 0.9173 0.5166 0.041 Uiso 1 1 calc R U . . .
H20B H 0.1605 1.1642 0.5155 0.041 Uiso 1 1 calc R U . . .
N3 N 0.16107(11) 0.8503(8) 0.42469(16) 0.0329(9) Uani 1 1 d . . . . .
N4 N 0.07975(12) 0.9161(7) 0.33267(16) 0.0306(9) Uani 1 1 d . . . . .
C21 C 0.08735(14) 0.6998(9) 0.31205(19) 0.0318(11) Uani 1 1 d . . . . .
H21A H 0.0951 0.5587 0.3392 0.038 Uiso 1 1 calc R U . . .
C22 C 0.08450(14) 0.6604(9) 0.24744(19) 0.0298(10) Uani 1 1 d . . . . .
C23 C 0.06326(14) 0.8369(10) 0.20437(18) 0.0339(11) Uani 1 1 d . . . . .
H23A H 0.0497 0.9822 0.2167 0.041 Uiso 1 1 calc R U . . .
C24 C 0.06162(15) 0.8031(10) 0.14363(19) 0.0346(11) Uani 1 1 d . . . . .
H24A H 0.0471 0.9259 0.1147 0.042 Uiso 1 1 calc R U . . .
C25 C 0.08098(13) 0.5908(10) 0.12464(19) 0.0306(10) Uani 1 1 d . . . . .
C26 C 0.10219(15) 0.4156(9) 0.16738(19) 0.0345(11) Uani 1 1 d . . . . .
H26A H 0.1159 0.2712 0.1550 0.041 Uiso 1 1 calc R U . . .
C27 C 0.10373(15) 0.4480(10) 0.2282(2) 0.0365(12) Uani 1 1 d . . . . .
H27A H 0.1180 0.3242 0.2570 0.044 Uiso 1 1 calc R U . . .
C28 C 0.07700(13) 0.5597(10) 0.05957(19) 0.0320(10) Uani 1 1 d . . . . .
H28A H 0.0701 0.7072 0.0343 0.038 Uiso 1 1 calc R U . . .
C29 C 0.07688(13) 0.3471(10) -0.03076(18) 0.0302(10) Uani 1 1 d . . . . .
H29A H 0.0875 0.5149 -0.0428 0.036 Uiso 1 1 calc R U . . .
C30 C 0.10335(13) 0.1289(9) -0.04706(19) 0.0303(10) Uani 1 1 d . . . . .
H30A H 0.0950 -0.0364 -0.0307 0.036 Uiso 1 1 calc R U . . .
C31 C 0.09635(14) 0.1025(10) -0.11508(18) 0.0333(11) Uani 1 1 d . . . . .
H31A H 0.1119 -0.0510 -0.1239 0.040 Uiso 1 1 calc R U . . .
H31B H 0.1081 0.2559 -0.1309 0.040 Uiso 1 1 calc R U . . .
C32 C 0.04925(14) 0.0763(10) -0.14697(19) 0.0319(10) Uani 1 1 d . . . . .
H32A H 0.0457 0.0714 -0.1913 0.038 Uiso 1 1 calc R U . . .
H32B H 0.0383 -0.0880 -0.1348 0.038 Uiso 1 1 calc R U . . .
C33 C 0.02353(14) 0.2990(10) -0.13149(18) 0.0318(11) Uani 1 1 d . . . . .
H33A H -0.0071 0.2728 -0.1514 0.038 Uiso 1 1 calc R U . . .
H33B H 0.0327 0.4621 -0.1469 0.038 Uiso 1 1 calc R U . . .
C34 C 0.02982(13) 0.3180(10) -0.06313(18) 0.0317(10) Uani 1 1 d . . . . .
H34A H 0.0138 0.4681 -0.0537 0.038 Uiso 1 1 calc R U . . .
H34B H 0.0184 0.1609 -0.0483 0.038 Uiso 1 1 calc R U . . .
N5 N 0.08231(11) 0.3469(8) 0.03534(15) 0.0325(9) Uani 1 1 d . . . . .
N6 N 0.14797(12) 0.1813(8) -0.01785(16) 0.0332(9) Uani 1 1 d . . . . .
C35 C 0.16560(14) 0.0383(10) 0.0264(2) 0.0352(11) Uani 1 1 d . . . . .
H35A H 0.1500 -0.1049 0.0354 0.042 Uiso 1 1 calc R U . . .
C36 C 0.20921(14) 0.0829(10) 0.0648(2) 0.0341(11) Uani 1 1 d . . . . .
C37 C 0.22482(16) -0.0746(11) 0.1149(2) 0.0429(13) Uani 1 1 d . . . . .
H37A H 0.2084 -0.2178 0.1218 0.051 Uiso 1 1 calc R U . . .
C38 C 0.26403(15) -0.0248(11) 0.1547(2) 0.0420(13) Uani 1 1 d . . . . .
H38A H 0.2744 -0.1334 0.1888 0.050 Uiso 1 1 calc R U . . .
C39 C 0.28832(15) 0.1851(10) 0.1447(2) 0.0334(11) Uani 1 1 d . . . . .
C40 C 0.27300(14) 0.3391(10) 0.09410(19) 0.0357(11) Uani 1 1 d . . . . .
H40A H 0.2895 0.4818 0.0871 0.043 Uiso 1 1 calc R U . . .
C41 C 0.23418(14) 0.2878(10) 0.0538(2) 0.0377(12) Uani 1 1 d . . . . .
H41A H 0.2245 0.3916 0.0187 0.045 Uiso 1 1 calc R U . . .
C42 C 0.32895(14) 0.2479(10) 0.18791(19) 0.0338(11) Uani 1 1 d . . . . .
H42A H 0.3401 0.4170 0.1874 0.041 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 N1 1.459(5) . ?
C1 C6 1.524(6) . ?
C1 C2 1.531(6) . ?
C1 H1A 1.0000 . ?
C2 N2 1.466(6) . ?
C2 C3 1.525(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.523(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.523(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.525(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 C42 1.272(6) . ?
N2 C7 1.269(6) . ?
C7 C8 1.470(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(6) . ?
C8 C13 1.391(6) . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(6) . ?
C11 C14 1.468(6) . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 N3 1.266(5) . ?
C14 H14A 0.9500 . ?
C15 N3 1.469(6) . ?
C15 C20 1.523(5) . ?
C15 C16 1.532(6) . ?
C15 H15A 1.0000 . ?
C16 N4 1.463(5) . ?
C16 C17 1.530(6) . ?
C16 H16A 1.0000 . ?
C17 C18 1.515(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.516(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.521(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N4 C21 1.266(6) . ?
C21 C22 1.470(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.390(6) . ?
C22 C27 1.391(6) . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.391(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(6) . ?
C25 C28 1.468(6) . ?
C26 C27 1.388(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 N5 1.267(6) . ?
C28 H28A 0.9500 . ?
C29 N5 1.475(5) . ?
C29 C34 1.523(6) . ?
C29 C30 1.524(6) . ?
C29 H29A 1.0000 . ?
C30 N6 1.455(5) . ?
C30 C31 1.518(6) . ?
C30 H30A 1.0000 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.519(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
N6 C35 1.267(6) . ?
C35 C36 1.478(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(6) . ?
C36 C41 1.398(7) . ?
C37 C38 1.384(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.397(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.388(6) . ?
C39 C42 1.466(6) . ?
C40 C41 1.381(6) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 H42A 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 C1 C6 109.2(4) . . ?
N1 C1 C2 109.1(3) . . ?
C6 C1 C2 110.4(4) . . ?
N1 C1 H1A 109.4 . . ?
C6 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N2 C2 C3 110.0(4) . . ?
N2 C2 C1 108.1(3) . . ?
C3 C2 C1 110.1(4) . . ?
N2 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C4 C3 C2 111.7(4) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 110.8(4) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.4(4) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 111.9(4) . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C42 N1 C1 117.2(4) . . ?
C7 N2 C2 117.7(4) . . ?
N2 C7 C8 121.7(4) . . ?
N2 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C9 C8 C13 118.9(4) . . ?
C9 C8 C7 120.2(4) . . ?
C13 C8 C7 120.9(4) . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 119.0(4) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 C14 120.8(4) . . ?
C12 C11 C14 119.9(4) . . ?
C13 C12 C11 121.1(5) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13A 119.9 . . ?
C8 C13 H13A 119.9 . . ?
N3 C14 C11 123.5(5) . . ?
N3 C14 H14A 118.3 . . ?
C11 C14 H14A 118.3 . . ?
N3 C15 C20 107.9(3) . . ?
N3 C15 C16 109.1(4) . . ?
C20 C15 C16 110.6(4) . . ?
N3 C15 H15A 109.7 . . ?
C20 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N4 C16 C17 108.9(3) . . ?
N4 C16 C15 110.3(3) . . ?
C17 C16 C15 109.7(4) . . ?
N4 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C18 C17 C16 112.6(4) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 111.3(4) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.3(4) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C15 113.3(4) . . ?
C19 C20 H20A 108.9 . . ?
C15 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C15 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C14 N3 C15 118.2(4) . . ?
C21 N4 C16 117.7(4) . . ?
N4 C21 C22 122.0(4) . . ?
N4 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C23 C22 C27 118.6(4) . . ?
C23 C22 C21 120.7(4) . . ?
C27 C22 C21 120.7(4) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 C28 122.8(5) . . ?
C24 C25 C28 118.3(4) . . ?
C25 C26 C27 120.7(5) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
N5 C28 C25 123.5(5) . . ?
N5 C28 H28A 118.2 . . ?
C25 C28 H28A 118.2 . . ?
N5 C29 C34 109.8(3) . . ?
N5 C29 C30 108.9(4) . . ?
C34 C29 C30 111.4(4) . . ?
N5 C29 H29A 108.9 . . ?
C34 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
N6 C30 C31 110.8(3) . . ?
N6 C30 C29 107.8(4) . . ?
C31 C30 C29 111.8(4) . . ?
N6 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C30 C31 C32 111.5(4) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.4(4) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 110.5(4) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C29 C34 C33 110.9(3) . . ?
C29 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.0 . . ?
C28 N5 C29 116.9(4) . . ?
C35 N6 C30 116.6(4) . . ?
N6 C35 C36 123.3(5) . . ?
N6 C35 H35A 118.4 . . ?
C36 C35 H35A 118.4 . . ?
C37 C36 C41 119.3(4) . . ?
C37 C36 C35 119.1(4) . . ?
C41 C36 C35 121.5(4) . . ?
C38 C37 C36 120.6(5) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 119.3(4) . . ?
C40 C39 C42 120.0(4) . . ?
C38 C39 C42 120.7(4) . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C40 C41 C36 119.8(4) . . ?
C40 C41 H41A 120.1 . . ?
C36 C41 H41A 120.1 . . ?
N1 C42 C39 123.2(5) . . ?
N1 C42 H42A 118.4 . . ?
C39 C42 H42A 118.4 . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.066



####################################################################### 
# 
# 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_FormII_295K
_database_code_depnum_ccdc_archive 'CCDC 1573186'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 N6'
_chemical_formula_sum            'C42 H48 N6'
_chemical_formula_weight         636.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   34.7168(4)
_cell_length_b                   5.27830(10)
_cell_length_c                   22.8445(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.5930(10)
_cell_angle_gamma                90
_cell_volume                     3864.90(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9220
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      66.38

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.501
_shelx_estimated_absorpt_T_min   0.864
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS 2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33746
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         66.462
_diffrn_reflns_theta_full        66.462
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             6562
_reflns_number_gt                6066
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_max     0.959
_reflns_Friedel_fraction_full    0.959

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+0.6160P] 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_abs_structure_details 
;
 Flack x determined using 2521 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6562
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.41864(6) 0.6152(4) 0.20597(8) 0.0532(4) Uani 1 1 d . . . . .
C30 C 0.42793(7) 0.0280(4) 0.57152(9) 0.0516(5) Uani 1 1 d . . . . .
H30 H 0.4191 0.1912 0.5827 0.062 Uiso 1 1 calc R U . . .
N2 N 0.33832(6) 0.5729(4) 0.09736(9) 0.0576(5) Uani 1 1 d . . . . .
C1 C 0.41365(6) 0.6329(4) 0.13951(9) 0.0487(5) Uani 1 1 d . . . . .
H1 H 0.4153 0.4628 0.1234 0.058 Uiso 1 1 calc R U . . .
N4 N 0.15819(6) -0.2020(4) 0.25579(9) 0.0627(5) Uani 1 1 d . . . . .
C29 C 0.39963(7) -0.1791(4) 0.57858(9) 0.0512(5) Uani 1 1 d . . . . .
H29 H 0.4071 -0.3396 0.5640 0.061 Uiso 1 1 calc R U . . .
C15 C 0.12144(6) -0.1159(4) 0.14337(10) 0.0500(5) Uani 1 1 d . . . . .
H15 H 0.1291 -0.2856 0.1342 0.060 Uiso 1 1 calc R U . . .
N6 N 0.42349(7) 0.0362(4) 0.50477(8) 0.0599(5) Uani 1 1 d . . . . .
C2 C 0.37135(6) 0.7495(4) 0.10015(9) 0.0493(5) Uani 1 1 d . . . . .
H2 H 0.3679 0.9094 0.1194 0.059 Uiso 1 1 calc R U . . .
N5 N 0.35646(6) -0.1190(4) 0.53899(9) 0.0624(5) Uani 1 1 d . . . . .
C16 C 0.11871(6) -0.1159(5) 0.20839(9) 0.0513(5) Uani 1 1 d . . . . .
H16 H 0.1132 0.0569 0.2188 0.062 Uiso 1 1 calc R U . . .
C35 C 0.42936(8) 0.2435(5) 0.48328(10) 0.0572(5) Uani 1 1 d . . . . .
H35 H 0.4372 0.3815 0.5107 0.069 Uiso 1 1 calc R U . . .
C14 C 0.17991(6) -0.0041(5) 0.12292(10) 0.0555(5) Uani 1 1 d . . . . .
H14 H 0.1772 -0.1640 0.1047 0.067 Uiso 1 1 calc R U . . .
C32 C 0.47796(7) -0.0434(5) 0.68381(10) 0.0624(6) Uani 1 1 d . . . . .
H32A H 0.5067 -0.0835 0.7099 0.075 Uiso 1 1 calc R U . . .
H32B H 0.4711 0.1172 0.6981 0.075 Uiso 1 1 calc R U . . .
C38 C 0.43744(9) 0.5340(6) 0.33896(11) 0.0697(7) Uani 1 1 d . . . . .
H38 H 0.4490 0.6787 0.3290 0.084 Uiso 1 1 calc R U . . .
C6 C 0.44881(7) 0.7954(6) 0.13556(11) 0.0639(6) Uani 1 1 d . . . . .
H6A H 0.4754 0.7151 0.1596 0.077 Uiso 1 1 calc R U . . .
H6B H 0.4485 0.9594 0.1545 0.077 Uiso 1 1 calc R U . . .
C9 C 0.26892(7) 0.2549(5) 0.08643(12) 0.0632(6) Uani 1 1 d . . . . .
H9 H 0.2826 0.2185 0.0595 0.076 Uiso 1 1 calc R U . . .
C3 C 0.36752(8) 0.7964(5) 0.03193(10) 0.0629(6) Uani 1 1 d . . . . .
H3A H 0.3665 0.6346 0.0112 0.075 Uiso 1 1 calc R U . . .
H3B H 0.3415 0.8844 0.0090 0.075 Uiso 1 1 calc R U . . .
C13 C 0.26079(8) 0.5103(5) 0.16716(13) 0.0705(7) Uani 1 1 d . . . . .
H13 H 0.2692 0.6461 0.1952 0.085 Uiso 1 1 calc R U . . .
N3 N 0.15369(6) 0.0643(4) 0.14493(9) 0.0606(5) Uani 1 1 d . . . . .
C20 C 0.07997(7) -0.0408(5) 0.09264(10) 0.0624(6) Uani 1 1 d . . . . .
H20A H 0.0819 -0.0508 0.0515 0.075 Uiso 1 1 calc R U . . .
H20B H 0.0739 0.1335 0.0994 0.075 Uiso 1 1 calc R U . . .
C8 C 0.28169(7) 0.4587(5) 0.12751(11) 0.0586(6) Uani 1 1 d . . . . .
C39 C 0.41674(8) 0.3625(4) 0.29223(10) 0.0553(5) Uani 1 1 d . . . . .
C12 C 0.22760(8) 0.3624(6) 0.16551(12) 0.0686(7) Uani 1 1 d . . . . .
H12 H 0.2137 0.4004 0.1920 0.082 Uiso 1 1 calc R U . . .
C36 C 0.42456(8) 0.2817(5) 0.41694(10) 0.0551(5) Uani 1 1 d . . . . .
C11 C 0.21496(7) 0.1580(5) 0.12467(11) 0.0558(5) Uani 1 1 d . . . . .
C10 C 0.23597(7) 0.1053(6) 0.08523(12) 0.0648(6) Uani 1 1 d . . . . .
H10 H 0.2278 -0.0321 0.0577 0.078 Uiso 1 1 calc R U . . .
C42 C 0.41262(7) 0.4053(5) 0.22613(10) 0.0561(5) Uani 1 1 d . . . . .
H42 H 0.4052 0.2690 0.1982 0.067 Uiso 1 1 calc R U . . .
C34 C 0.40477(8) -0.2087(6) 0.64754(11) 0.0678(7) Uani 1 1 d . . . . .
H34A H 0.3940 -0.0588 0.6606 0.081 Uiso 1 1 calc R U . . .
H34B H 0.3885 -0.3528 0.6512 0.081 Uiso 1 1 calc R U . . .
C31 C 0.47296(7) -0.0203(6) 0.61460(10) 0.0645(6) Uani 1 1 d . . . . .
H31A H 0.4902 0.1176 0.6105 0.077 Uiso 1 1 calc R U . . .
H31B H 0.4825 -0.1754 0.6017 0.077 Uiso 1 1 calc R U . . .
C19 C 0.04451(7) -0.2091(6) 0.09272(12) 0.0676(6) Uani 1 1 d . . . . .
H19A H 0.0183 -0.1472 0.0616 0.081 Uiso 1 1 calc R U . . .
H19B H 0.0488 -0.3802 0.0809 0.081 Uiso 1 1 calc R U . . .
C7 C 0.31637(7) 0.6233(5) 0.12857(11) 0.0576(5) Uani 1 1 d . . . . .
H7 H 0.3222 0.7693 0.1532 0.069 Uiso 1 1 calc R U . . .
C22 C 0.21778(7) -0.1154(6) 0.35122(11) 0.0653(6) Uani 1 1 d . . . . .
C4 C 0.40346(9) 0.9514(6) 0.02840(11) 0.0744(8) Uani 1 1 d . . . . .
H4A H 0.4007 0.9638 -0.0154 0.089 Uiso 1 1 calc R U . . .
H4B H 0.4024 1.1214 0.0438 0.089 Uiso 1 1 calc R U . . .
C21 C 0.17716(7) -0.0540(6) 0.30046(11) 0.0624(6) Uani 1 1 d . . . . .
H21 H 0.1651 0.1021 0.3017 0.075 Uiso 1 1 calc R U . . .
C33 C 0.44990(8) -0.2468(6) 0.69117(11) 0.0674(6) Uani 1 1 d . . . . .
H33A H 0.4520 -0.2488 0.7347 0.081 Uiso 1 1 calc R U . . .
H33B H 0.4593 -0.4100 0.6823 0.081 Uiso 1 1 calc R U . . .
C5 C 0.44467(8) 0.8324(7) 0.06725(12) 0.0754(8) Uani 1 1 d . . . . .
H5A H 0.4671 0.9400 0.0664 0.090 Uiso 1 1 calc R U . . .
H5B H 0.4470 0.6698 0.0491 0.090 Uiso 1 1 calc R U . . .
C18 C 0.04232(8) -0.2116(7) 0.15773(12) 0.0758(8) Uani 1 1 d . . . . .
H18A H 0.0348 -0.0442 0.1673 0.091 Uiso 1 1 calc R U . . .
H18B H 0.0209 -0.3294 0.1577 0.091 Uiso 1 1 calc R U . . .
C17 C 0.08354(8) -0.2881(6) 0.20795(11) 0.0690(7) Uani 1 1 d . . . . .
H17A H 0.0898 -0.4612 0.2004 0.083 Uiso 1 1 calc R U . . .
H17B H 0.0816 -0.2820 0.2492 0.083 Uiso 1 1 calc R U . . .
C28 C 0.33838(8) -0.2596(5) 0.49226(11) 0.0656(6) Uani 1 1 d . . . . .
H28 H 0.3525 -0.4018 0.4868 0.079 Uiso 1 1 calc R U . . .
C37 C 0.44118(10) 0.4927(6) 0.40076(11) 0.0740(7) Uani 1 1 d . . . . .
H37 H 0.4553 0.6105 0.4319 0.089 Uiso 1 1 calc R U . . .
C40 C 0.40066(12) 0.1506(6) 0.30841(12) 0.0890(10) Uani 1 1 d . . . . .
H40 H 0.3873 0.0305 0.2775 0.107 Uiso 1 1 calc R U . . .
C25 C 0.29597(8) -0.2109(5) 0.44564(12) 0.0664(6) Uani 1 1 d . . . . .
C24 C 0.27169(8) -0.0173(6) 0.45214(12) 0.0748(7) Uani 1 1 d . . . . .
H24 H 0.2813 0.0823 0.4885 0.090 Uiso 1 1 calc R U . . .
C41 C 0.40384(11) 0.1106(6) 0.37000(12) 0.0853(9) Uani 1 1 d . . . . .
H41 H 0.3919 -0.0329 0.3797 0.102 Uiso 1 1 calc R U . . .
C27 C 0.24135(9) -0.3175(7) 0.34558(15) 0.0906(10) Uani 1 1 d . . . . .
H27 H 0.2311 -0.4225 0.3102 0.109 Uiso 1 1 calc R U . . .
C26 C 0.28021(10) -0.3641(7) 0.39252(15) 0.0907(10) Uani 1 1 d . . . . .
H26 H 0.2959 -0.5002 0.3883 0.109 Uiso 1 1 calc R U . . .
C23 C 0.23314(8) 0.0317(6) 0.40532(13) 0.0763(8) Uani 1 1 d . . . . .
H23 H 0.2173 0.1658 0.4102 0.092 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 C42 1.248(3) . ?
N1 C1 1.463(2) . ?
C30 N6 1.473(2) . ?
C30 C31 1.515(3) . ?
C30 C29 1.519(3) . ?
N2 C7 1.256(3) . ?
N2 C2 1.460(3) . ?
C1 C6 1.523(3) . ?
C1 C2 1.526(3) . ?
N4 C21 1.252(3) . ?
N4 C16 1.455(3) . ?
C29 N5 1.457(3) . ?
C29 C34 1.524(3) . ?
C15 N3 1.459(3) . ?
C15 C20 1.514(3) . ?
C15 C16 1.524(3) . ?
N6 C35 1.247(3) . ?
C2 C3 1.533(3) . ?
N5 C28 1.253(3) . ?
C16 C17 1.519(3) . ?
C35 C36 1.474(3) . ?
C14 N3 1.250(3) . ?
C14 C11 1.475(3) . ?
C32 C33 1.502(4) . ?
C32 C31 1.528(3) . ?
C38 C39 1.373(3) . ?
C38 C37 1.385(3) . ?
C6 C5 1.524(3) . ?
C9 C10 1.382(3) . ?
C9 C8 1.384(4) . ?
C3 C4 1.520(3) . ?
C13 C12 1.380(3) . ?
C13 C8 1.388(3) . ?
C20 C19 1.519(3) . ?
C8 C7 1.477(3) . ?
C39 C40 1.363(4) . ?
C39 C42 1.478(3) . ?
C12 C11 1.383(4) . ?
C36 C37 1.369(4) . ?
C36 C41 1.375(4) . ?
C11 C10 1.388(3) . ?
C34 C33 1.513(4) . ?
C19 C18 1.516(3) . ?
C22 C27 1.380(4) . ?
C22 C23 1.381(4) . ?
C22 C21 1.477(3) . ?
C4 C5 1.501(4) . ?
C18 C17 1.505(4) . ?
C28 C25 1.471(3) . ?
C40 C41 1.385(3) . ?
C25 C24 1.369(4) . ?
C25 C26 1.384(4) . ?
C24 C23 1.379(4) . ?
C27 C26 1.385(4) . ?

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
C42 N1 C1 118.00(18) . . ?
N6 C30 C31 110.42(17) . . ?
N6 C30 C29 108.43(17) . . ?
C31 C30 C29 110.96(18) . . ?
C7 N2 C2 118.6(2) . . ?
N1 C1 C6 108.62(16) . . ?
N1 C1 C2 109.90(16) . . ?
C6 C1 C2 110.47(19) . . ?
C21 N4 C16 117.5(2) . . ?
N5 C29 C30 109.29(18) . . ?
N5 C29 C34 110.36(18) . . ?
C30 C29 C34 111.08(18) . . ?
N3 C15 C20 110.08(19) . . ?
N3 C15 C16 108.09(17) . . ?
C20 C15 C16 110.43(16) . . ?
C35 N6 C30 117.72(19) . . ?
N2 C2 C1 109.28(18) . . ?
N2 C2 C3 107.39(17) . . ?
C1 C2 C3 110.62(17) . . ?
C28 N5 C29 117.3(2) . . ?
N4 C16 C17 110.06(19) . . ?
N4 C16 C15 109.39(17) . . ?
C17 C16 C15 110.15(17) . . ?
N6 C35 C36 123.6(2) . . ?
N3 C14 C11 122.8(2) . . ?
C33 C32 C31 110.6(2) . . ?
C39 C38 C37 120.3(2) . . ?
C1 C6 C5 111.75(18) . . ?
C10 C9 C8 120.3(2) . . ?
C4 C3 C2 112.87(19) . . ?
C12 C13 C8 120.8(2) . . ?
C14 N3 C15 118.2(2) . . ?
C15 C20 C19 112.3(2) . . ?
C9 C8 C13 118.9(2) . . ?
C9 C8 C7 121.0(2) . . ?
C13 C8 C7 120.1(2) . . ?
C40 C39 C38 118.5(2) . . ?
C40 C39 C42 120.9(2) . . ?
C38 C39 C42 120.6(2) . . ?
C13 C12 C11 120.3(2) . . ?
C37 C36 C41 118.2(2) . . ?
C37 C36 C35 119.8(2) . . ?
C41 C36 C35 122.0(2) . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 C14 121.0(2) . . ?
C10 C11 C14 120.0(2) . . ?
C9 C10 C11 120.7(2) . . ?
N1 C42 C39 123.2(2) . . ?
C33 C34 C29 112.02(19) . . ?
C30 C31 C32 111.37(18) . . ?
C18 C19 C20 110.6(2) . . ?
N2 C7 C8 122.3(2) . . ?
C27 C22 C23 118.6(2) . . ?
C27 C22 C21 121.2(2) . . ?
C23 C22 C21 120.2(2) . . ?
C5 C4 C3 111.0(2) . . ?
N4 C21 C22 123.2(3) . . ?
C32 C33 C34 112.5(2) . . ?
C4 C5 C6 110.7(2) . . ?
C17 C18 C19 111.0(2) . . ?
C18 C17 C16 111.8(2) . . ?
N5 C28 C25 123.2(3) . . ?
C36 C37 C38 121.3(2) . . ?
C39 C40 C41 121.3(2) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 C28 122.6(2) . . ?
C26 C25 C28 118.8(3) . . ?
C25 C24 C23 120.7(2) . . ?
C36 C41 C40 120.4(3) . . ?
C22 C27 C26 120.1(3) . . ?
C25 C26 C27 121.0(3) . . ?
C24 C23 C22 121.0(3) . . ?

_refine_diff_density_max         0.086
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.034



