# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_p21-2-2
_database_code_depnum_ccdc_archive 'CCDC 1025063'
_audit_update_record             
;
2014-09-18 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
3,3',6,6'-Tetra-tert-butyl-1,1',9,9'-bicarbazole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 N2'
_chemical_formula_sum            'C40 H46 N2'
_chemical_formula_weight         554.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7010(2)
_cell_length_b                   27.6694(5)
_cell_length_c                   11.1215(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.7640(10)
_cell_angle_gamma                90.00
_cell_volume                     3254.52(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    23117
_cell_measurement_theta_min      6.45
_cell_measurement_theta_max      54.96

_exptl_crystal_description       platet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25932
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5933
_reflns_number_gt                4842
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0603P)²+0.6461P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5933
_refine_ls_number_parameters     462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.80956(10) 0.03247(4) 0.45505(10) 0.0273(2) Uani 1 1 d . . .
N1 N 0.70531(10) 0.02881(4) 0.51764(10) 0.0300(3) Uani 1 1 d . . .
C14 C 0.79062(11) 0.12244(4) 0.45078(11) 0.0254(3) Uani 1 1 d . . .
C13 C 0.84660(11) 0.07861(4) 0.42518(11) 0.0249(3) Uani 1 1 d . . .
C16 C 0.94070(12) 0.16253(4) 0.33637(11) 0.0257(3) Uani 1 1 d . . .
C24 C 0.86125(11) -0.00102(5) 0.38247(11) 0.0270(3) Uani 1 1 d . . .
C15 C 0.84092(12) 0.16387(5) 0.40663(11) 0.0264(3) Uani 1 1 d . . .
C37 C 1.06367(14) -0.07831(5) 0.13152(12) 0.0332(3) Uani 1 1 d . . .
C2 C 0.67883(12) 0.11846(4) 0.51290(12) 0.0269(3) Uani 1 1 d . . .
C18 C 0.93748(12) 0.07511(4) 0.34803(11) 0.0250(3) Uani 1 1 d . . .
C21 C 0.99707(12) -0.04982(5) 0.22194(11) 0.0282(3) Uani 1 1 d . . .
C5 C 0.48995(12) 0.10048(5) 0.66040(13) 0.0317(3) Uani 1 1 d . . .
C3 C 0.60854(12) 0.15567(5) 0.55306(12) 0.0282(3) Uani 1 1 d . . .
C17 C 0.98659(12) 0.11788(5) 0.30598(11) 0.0258(3) Uani 1 1 d . . .
C25 C 0.44023(13) 0.19089(5) 0.66608(13) 0.0330(3) Uani 1 1 d . . .
C19 C 0.94729(12) 0.02415(4) 0.32076(11) 0.0258(3) Uani 1 1 d . . .
C33 C 0.98755(13) 0.21024(5) 0.28825(12) 0.0292(3) Uani 1 1 d . . .
C23 C 0.83985(13) -0.05022(5) 0.36201(13) 0.0325(3) Uani 1 1 d . . .
C1 C 0.64561(12) 0.07148(5) 0.54288(12) 0.0287(3) Uani 1 1 d . . .
C11 C 0.71868(13) -0.05384(5) 0.62069(14) 0.0333(3) Uani 1 1 d . . .
C10 C 0.66539(13) -0.08086(5) 0.70477(15) 0.0380(3) Uani 1 1 d . . .
C6 C 0.55872(12) 0.06185(5) 0.62123(13) 0.0307(3) Uani 1 1 d . . .
C22 C 0.90817(13) -0.07333(5) 0.28280(13) 0.0335(3) Uani 1 1 d . . .
C4 C 0.51189(12) 0.14736(5) 0.62422(12) 0.0292(3) Uani 1 1 d . . .
C20 C 1.01544(12) -0.00068(5) 0.24221(11) 0.0270(3) Uani 1 1 d . . .
C12 C 0.67199(12) -0.00744(5) 0.59435(13) 0.0311(3) Uani 1 1 d . . .
C9 C 0.56638(13) -0.06399(5) 0.76379(15) 0.0402(4) Uani 1 1 d . A .
C34 C 1.10307(14) 0.20324(5) 0.22489(13) 0.0358(3) Uani 1 1 d . . .
H34A H 1.1722 0.1893 0.2823 0.054 Uiso 1 1 calc R . .
H34B H 1.1296 0.2345 0.1962 0.054 Uiso 1 1 calc R . .
H34C H 1.0816 0.1814 0.1555 0.054 Uiso 1 1 calc R . .
C7 C 0.57464(12) 0.01125(5) 0.65415(14) 0.0331(3) Uani 1 1 d . . .
C38 C 1.13795(16) -0.12088(5) 0.19549(14) 0.0436(4) Uani 1 1 d . . .
H38A H 1.2064 -0.1086 0.2564 0.065 Uiso 1 1 calc R . .
H38B H 1.1738 -0.1403 0.1354 0.065 Uiso 1 1 calc R . .
H38C H 1.0811 -0.1410 0.2356 0.065 Uiso 1 1 calc R . .
C39 C 1.15532(15) -0.04675(6) 0.07343(14) 0.0425(4) Uani 1 1 d . . .
H39A H 1.1085 -0.0205 0.0276 0.064 Uiso 1 1 calc R . .
H39B H 1.1974 -0.0664 0.0182 0.064 Uiso 1 1 calc R . .
H39C H 1.2188 -0.0331 0.1372 0.064 Uiso 1 1 calc R . .
C8 C 0.52165(13) -0.01755(5) 0.73636(15) 0.0385(4) Uani 1 1 d . . .
C35 C 1.02427(16) 0.24583(5) 0.39372(14) 0.0445(4) Uani 1 1 d . . .
H35A H 1.0889 0.2311 0.4547 0.067 Uiso 1 1 calc R . .
H35B H 0.9495 0.2536 0.4311 0.067 Uiso 1 1 calc R . .
H35C H 1.0579 0.2755 0.3627 0.067 Uiso 1 1 calc R . .
C36 C 0.88096(15) 0.23227(6) 0.19646(15) 0.0471(4) Uani 1 1 d . . .
H36A H 0.9107 0.2623 0.1636 0.071 Uiso 1 1 calc R . .
H36B H 0.8080 0.2392 0.2373 0.071 Uiso 1 1 calc R . .
H36C H 0.8561 0.2093 0.1299 0.071 Uiso 1 1 calc R . .
C40 C 0.96350(17) -0.09834(6) 0.02993(13) 0.0468(4) Uani 1 1 d . . .
H40A H 0.9091 -0.1213 0.0647 0.070 Uiso 1 1 calc R . .
H40B H 1.0055 -0.1148 -0.0309 0.070 Uiso 1 1 calc R . .
H40C H 0.9121 -0.0717 -0.0087 0.070 Uiso 1 1 calc R . .
C26 C 0.39320(17) 0.22335(6) 0.55773(16) 0.0522(4) Uani 1 1 d . . .
H26A H 0.3411 0.2044 0.4946 0.078 Uiso 1 1 calc R . .
H26B H 0.4657 0.2368 0.5249 0.078 Uiso 1 1 calc R . .
H26C H 0.3425 0.2497 0.5841 0.078 Uiso 1 1 calc R . .
C27 C 0.52950(18) 0.21968(8) 0.75967(19) 0.0696(6) Uani 1 1 d . . .
H27A H 0.4840 0.2471 0.7879 0.104 Uiso 1 1 calc R . .
H27B H 0.6009 0.2316 0.7223 0.104 Uiso 1 1 calc R . .
H27C H 0.5610 0.1988 0.8289 0.104 Uiso 1 1 calc R . .
C29 C 0.51648(14) -0.09433(5) 0.86243(17) 0.0457(4) Uani 1 1 d . . .
C28 C 0.32542(17) 0.17540(6) 0.7225(2) 0.0635(6) Uani 1 1 d . . .
H28A H 0.2661 0.1579 0.6618 0.095 Uiso 1 1 calc R . .
H28B H 0.2837 0.2040 0.7497 0.095 Uiso 1 1 calc R . .
H28C H 0.3526 0.1542 0.7922 0.095 Uiso 1 1 calc R . .
C30A C 0.3810(7) -0.07995(19) 0.8701(6) 0.0450(14) Uani 0.477(4) 1 d P A 1
H30A H 0.3456 -0.1021 0.9249 0.068 Uiso 0.477(4) 1 calc PR A 1
H30B H 0.3305 -0.0816 0.7890 0.068 Uiso 0.477(4) 1 calc PR A 1
H30C H 0.3794 -0.0469 0.9015 0.068 Uiso 0.477(4) 1 calc PR A 1
C31A C 0.6053(4) -0.0932(2) 0.9616(4) 0.0689(17) Uani 0.477(4) 1 d P A 1
H31A H 0.6211 -0.0597 0.9877 0.103 Uiso 0.477(4) 1 calc PR A 1
H31B H 0.6836 -0.1076 0.9423 0.103 Uiso 0.477(4) 1 calc PR A 1
H31C H 0.5760 -0.1117 1.0272 0.103 Uiso 0.477(4) 1 calc PR A 1
C32A C 0.4960(4) -0.14944(11) 0.8023(4) 0.0493(11) Uani 0.477(4) 1 d P A 1
H32A H 0.5776 -0.1622 0.7871 0.074 Uiso 0.477(4) 1 calc PR A 1
H32B H 0.4376 -0.1478 0.7255 0.074 Uiso 0.477(4) 1 calc PR A 1
H32C H 0.4609 -0.1708 0.8591 0.074 Uiso 0.477(4) 1 calc PR A 1
C32B C 0.5834(3) -0.14252(10) 0.8948(3) 0.0445(10) Uani 0.523(4) 1 d P A 2
H32D H 0.6732 -0.1366 0.9238 0.067 Uiso 0.523(4) 1 calc PR A 2
H32E H 0.5746 -0.1632 0.8225 0.067 Uiso 0.523(4) 1 calc PR A 2
H32F H 0.5451 -0.1586 0.9588 0.067 Uiso 0.523(4) 1 calc PR A 2
C31B C 0.5463(4) -0.06540(12) 0.9998(3) 0.0454(9) Uani 0.523(4) 1 d P A 2
H31D H 0.5155 -0.0852 1.0622 0.068 Uiso 0.523(4) 1 calc PR A 2
H31E H 0.5030 -0.0341 0.9941 0.068 Uiso 0.523(4) 1 calc PR A 2
H31F H 0.6376 -0.0603 1.0218 0.068 Uiso 0.523(4) 1 calc PR A 2
C30B C 0.3794(6) -0.0995(2) 0.8428(5) 0.0456(12) Uani 0.523(4) 1 d P A 2
H30D H 0.3531 -0.1166 0.9121 0.068 Uiso 0.523(4) 1 calc PR A 2
H30E H 0.3528 -0.1180 0.7682 0.068 Uiso 0.523(4) 1 calc PR A 2
H30F H 0.3400 -0.0675 0.8351 0.068 Uiso 0.523(4) 1 calc PR A 2
H20 H 1.0748(13) 0.0178(5) 0.1993(12) 0.028(4) Uiso 1 1 d . . .
H11 H 0.7892(14) -0.0661(5) 0.5865(13) 0.033(4) Uiso 1 1 d . . .
H17 H 1.0518(13) 0.1168(5) 0.2521(12) 0.026(3) Uiso 1 1 d . . .
H23 H 0.7764(13) -0.0676(5) 0.3987(13) 0.031(4) Uiso 1 1 d . . .
H5 H 0.4309(14) 0.0944(5) 0.7161(13) 0.033(4) Uiso 1 1 d . . .
H3 H 0.6313(13) 0.1900(5) 0.5349(13) 0.035(4) Uiso 1 1 d . . .
H15 H 0.8013(13) 0.1960(5) 0.4190(13) 0.034(4) Uiso 1 1 d . . .
H10 H 0.7012(14) -0.1134(6) 0.7238(14) 0.041(4) Uiso 1 1 d . . .
H22 H 0.8922(14) -0.1081(6) 0.2672(14) 0.041(4) Uiso 1 1 d . . .
H8 H 0.4561(14) -0.0041(5) 0.7777(14) 0.039(4) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
N2 C13 1.3919(16) . ?
N2 C24 1.3972(16) . ?
N2 N1 1.4056(15) . ?
N1 C1 1.3913(16) . ?
N1 C12 1.3978(17) . ?
C14 C15 1.3876(18) . ?
C14 C13 1.4010(17) . ?
C14 C2 1.4739(17) . ?
C13 C18 1.3948(17) . ?
C16 C17 1.3900(18) . ?
C16 C15 1.4164(18) . ?
C16 C33 1.5369(17) . ?
C24 C23 1.3934(18) . ?
C24 C19 1.4129(18) . ?
C15 H15 1.003(15) . ?
C37 C39 1.528(2) . ?
C37 C38 1.5338(19) . ?
C37 C21 1.5360(18) . ?
C37 C40 1.5373(19) . ?
C2 C3 1.3884(18) . ?
C2 C1 1.4012(18) . ?
C18 C17 1.4039(18) . ?
C18 C19 1.4494(17) . ?
C21 C20 1.3873(18) . ?
C21 C22 1.4080(19) . ?
C5 C4 1.3886(19) . ?
C5 C6 1.4042(19) . ?
C5 H5 0.965(15) . ?
C3 C4 1.4137(18) . ?
C3 H3 1.008(15) . ?
C17 H17 0.987(14) . ?
C25 C28 1.524(2) . ?
C25 C26 1.525(2) . ?
C25 C27 1.526(2) . ?
C25 C4 1.5377(18) . ?
C19 C20 1.4004(18) . ?
C33 C34 1.5257(18) . ?
C33 C36 1.536(2) . ?
C33 C35 1.5362(19) . ?
C23 C22 1.384(2) . ?
C23 H23 0.972(14) . ?
C1 C6 1.3935(18) . ?
C11 C10 1.386(2) . ?
C11 C12 1.3924(19) . ?
C11 H11 0.957(15) . ?
C10 C9 1.408(2) . ?
C10 H10 0.988(16) . ?
C6 C7 1.4506(18) . ?
C22 H22 0.988(16) . ?
C20 H20 0.993(14) . ?
C12 C7 1.4163(19) . ?
C9 C8 1.389(2) . ?
C9 C29 1.540(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C8 1.397(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C8 H8 0.970(16) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C31A 1.342(4) . ?
C29 C30B 1.457(6) . ?
C29 C30A 1.519(7) . ?
C29 C32B 1.530(3) . ?
C29 C32A 1.666(4) . ?
C29 C31B 1.711(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N2 C24 108.55(10) . . ?
C13 N2 N1 117.43(10) . . ?
C24 N2 N1 130.71(10) . . ?
C1 N1 C12 108.55(11) . . ?
C1 N1 N2 117.53(10) . . ?
C12 N1 N2 130.50(10) . . ?
C15 C14 C13 116.25(11) . . ?
C15 C14 C2 127.87(11) . . ?
C13 C14 C2 115.68(11) . . ?
N2 C13 C18 109.49(11) . . ?
N2 C13 C14 126.82(12) . . ?
C18 C13 C14 123.02(11) . . ?
C17 C16 C15 118.78(12) . . ?
C17 C16 C33 122.18(11) . . ?
C15 C16 C33 118.88(11) . . ?
C23 C24 N2 132.27(12) . . ?
C23 C24 C19 120.34(12) . . ?
N2 C24 C19 107.37(11) . . ?
C14 C15 C16 122.63(12) . . ?
C14 C15 H15 119.2(8) . . ?
C16 C15 H15 118.0(8) . . ?
C39 C37 C38 108.32(12) . . ?
C39 C37 C21 112.03(11) . . ?
C38 C37 C21 110.48(11) . . ?
C39 C37 C40 108.41(12) . . ?
C38 C37 C40 108.55(12) . . ?
C21 C37 C40 108.97(12) . . ?
C3 C2 C1 116.22(12) . . ?
C3 C2 C14 127.85(12) . . ?
C1 C2 C14 115.74(11) . . ?
C13 C18 C17 118.55(11) . . ?
C13 C18 C19 106.01(11) . . ?
C17 C18 C19 135.05(12) . . ?
C20 C21 C22 117.65(12) . . ?
C20 C21 C37 122.76(12) . . ?
C22 C21 C37 119.50(12) . . ?
C4 C5 C6 120.09(12) . . ?
C4 C5 H5 120.3(9) . . ?
C6 C5 H5 119.5(9) . . ?
C2 C3 C4 122.54(12) . . ?
C2 C3 H3 118.3(8) . . ?
C4 C3 H3 119.0(8) . . ?
C16 C17 C18 120.28(12) . . ?
C16 C17 H17 119.0(8) . . ?
C18 C17 H17 120.7(8) . . ?
C28 C25 C26 107.53(13) . . ?
C28 C25 C27 109.06(15) . . ?
C26 C25 C27 109.17(14) . . ?
C28 C25 C4 112.00(12) . . ?
C26 C25 C4 109.99(12) . . ?
C27 C25 C4 109.04(12) . . ?
C20 C19 C24 120.08(12) . . ?
C20 C19 C18 131.99(12) . . ?
C24 C19 C18 107.72(11) . . ?
C34 C33 C36 108.38(11) . . ?
C34 C33 C35 107.64(11) . . ?
C36 C33 C35 109.31(12) . . ?
C34 C33 C16 112.46(11) . . ?
C36 C33 C16 108.89(11) . . ?
C35 C33 C16 110.11(11) . . ?
C22 C23 C24 117.76(13) . . ?
C22 C23 H23 120.6(8) . . ?
C24 C23 H23 121.6(8) . . ?
N1 C1 C6 109.54(11) . . ?
N1 C1 C2 126.75(12) . . ?
C6 C1 C2 122.95(12) . . ?
C10 C11 C12 117.90(13) . . ?
C10 C11 H11 120.5(9) . . ?
C12 C11 H11 121.5(9) . . ?
C11 C10 C9 123.49(13) . . ?
C11 C10 H10 116.7(9) . . ?
C9 C10 H10 119.8(9) . . ?
C1 C6 C5 118.66(12) . . ?
C1 C6 C7 106.18(11) . . ?
C5 C6 C7 134.70(13) . . ?
C23 C22 C21 123.62(13) . . ?
C23 C22 H22 117.9(9) . . ?
C21 C22 H22 118.5(9) . . ?
C5 C4 C3 118.99(12) . . ?
C5 C4 C25 122.00(12) . . ?
C3 C4 C25 118.89(11) . . ?
C21 C20 C19 120.52(12) . . ?
C21 C20 H20 120.9(8) . . ?
C19 C20 H20 118.6(8) . . ?
C11 C12 N1 132.32(12) . . ?
C11 C12 C7 120.25(12) . . ?
N1 C12 C7 107.39(11) . . ?
C8 C9 C10 117.57(13) . . ?
C8 C9 C29 121.03(13) . . ?
C10 C9 C29 121.24(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C8 C7 C12 120.01(12) . . ?
C8 C7 C6 132.23(13) . . ?
C12 C7 C6 107.48(12) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C8 C7 120.73(13) . . ?
C9 C8 H8 120.1(9) . . ?
C7 C8 H8 119.1(9) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31A C29 C30B 134.1(3) . . ?
C31A C29 C30A 120.7(4) . . ?
C30B C29 C30A 23.9(2) . . ?
C31A C29 C32B 65.1(3) . . ?
C30B C29 C32B 111.9(3) . . ?
C30A C29 C32B 129.2(3) . . ?
C31A C29 C9 107.1(2) . . ?
C30B C29 C9 113.4(3) . . ?
C30A C29 C9 109.6(3) . . ?
C32B C29 C9 116.23(16) . . ?
C31A C29 C32A 112.6(3) . . ?
C30B C29 C32A 77.4(2) . . ?
C30A C29 C32A 101.2(3) . . ?
C32B C29 C32A 47.53(18) . . ?
C9 C29 C32A 104.57(16) . . ?
C31A C29 C31B 40.8(2) . . ?
C30B C29 C31B 103.1(3) . . ?
C30A C29 C31B 82.9(3) . . ?
C32B C29 C31B 100.4(2) . . ?
C9 C29 C31B 110.08(15) . . ?
C32A C29 C31B 141.41(19) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
C29 C32A H32A 109.5 . . ?
C29 C32A H32B 109.5 . . ?
C29 C32A H32C 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.034
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1038914'
_audit_update_record             
;
2015-03-04 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;
_audit_creation_date             2015-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '1.14(I4.39), C6 H5 I, C40 H46 N2'
_chemical_formula_sum            'C46 H51 I6 N2'
_chemical_formula_weight         1393.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.047(3)
_cell_length_b                   24.399(5)
_cell_length_c                   13.754(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.90(3)
_cell_angle_gamma                90.00
_cell_volume                     4777.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.94348
_exptl_absorpt_correction_T_min  0.57597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'APEX2 Software'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            75283
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.43
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                6353
_reflns_number_total             8306
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         2.670
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         8306
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+15.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The short I1...I7 distance (3.26 Ang.) is coming from the disordered structure  of I5- moiety.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 I3, I2, I1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
I3 \\sim I2 \\sim I1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(I1B)=Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=Sof(I8)=Sof(I9)=1-FVAR(1)
 Sof(I1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(I6)=Sof(I7)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C2(H2), C3(H3), C5(H5), C8(H8), C10(H10),
 C15(H15), C17(H17), C20(H20), C22(H22), C23(H23)
5.b Fitted hexagon refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A), C1B(C2B,C3B,C4B,C5B,C6B)
5.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 0.22557(3) 0.23904(2) 0.27126(3) 0.05839(15) Uani 1 d . . . U
I2 I 0.35498(2) 0.252950(14) 0.47454(3) 0.02903(10) Uani 1 d A . . U
I3 I 0.49273(3) 0.268787(19) 0.68289(3) 0.05065(13) Uani 1 d . . . U
I1A I 0.7767(5) 0.4314(3) 0.7089(6) 0.0555(17) Uani 0.3065(10) d A 1 . .
C1A C 0.9175(8) 0.2740(5) 0.7357(11) 0.033(7) Uani 0.3065(10) d A 1 . .
H1A H 0.9795 0.2620 0.7437 0.040 Uiso 0.3065(10) calc A 1 R .
C2A C 0.8969(8) 0.3297(5) 0.7297(9) 0.032(4) Uani 0.3065(10) d A 1 G .
H2A H 0.9448 0.3558 0.7336 0.038 Uiso 0.3065(10) calc A 1 R .
C3A C 0.8061(9) 0.3472(4) 0.7179(9) 0.035(5) Uani 0.3065(10) d A 1 G .
C4A C 0.7359(7) 0.3091(5) 0.7122(10) 0.037(5) Uani 0.3065(10) d A 1 G .
H4A H 0.6739 0.3211 0.7042 0.045 Uiso 0.3065(10) calc A 1 R .
C5A C 0.7566(9) 0.2534(4) 0.7182(10) 0.030(7) Uani 0.3065(10) d A 1 G .
H5A H 0.7086 0.2274 0.7143 0.036 Uiso 0.3065(10) calc A 1 R .
C6A C 0.8473(10) 0.2359(4) 0.7300(11) 0.041(6) Uani 0.3065(10) d A 1 G .
H6A H 0.8614 0.1978 0.7341 0.049 Uiso 0.3065(10) calc A 1 R .
I1B I 0.9458(2) 0.07669(11) 0.7508(2) 0.0653(8) Uani 0.6935(10) d A 2 . .
C1B C 0.9055(3) 0.16647(15) 0.7376(4) 0.0286(18) Uani 0.6935(10) d A 2 . .
C2B C 0.9744(3) 0.2055(2) 0.7433(4) 0.0267(17) Uani 0.6935(10) d A 2 G .
H2B H 1.0369 0.1942 0.7520 0.032 Uiso 0.6935(10) calc A 2 R .
C3B C 0.9517(4) 0.26087(17) 0.7364(4) 0.030(3) Uani 0.6935(10) d A 2 G .
H3B H 0.9988 0.2875 0.7403 0.036 Uiso 0.6935(10) calc A 2 R .
C4B C 0.8602(4) 0.27729(15) 0.7237(5) 0.027(2) Uani 0.6935(10) d A 2 G .
H4B H 0.8447 0.3152 0.7189 0.02(2) Uiso 0.6935(10) calc A 2 R .
C5B C 0.7913(3) 0.2383(2) 0.7180(5) 0.027(3) Uani 0.6935(10) d A 2 G .
H5B H 0.7288 0.2495 0.7093 0.03(3) Uiso 0.6935(10) calc A 2 R .
C6B C 0.8140(3) 0.18290(19) 0.7250(4) 0.0278(18) Uani 0.6935(10) d A 2 G .
H6B H 0.7669 0.1563 0.7211 0.033 Uiso 0.6935(10) calc A 2 R .
I6 I 0.9444(3) 0.0877(2) 0.7492(4) 0.0296(7) Uani 0.3065(10) d A 1 . .
I7 I 1.09220(9) 0.15543(5) 0.76868(8) 0.0350(4) Uani 0.3065(10) d A 1 . .
I8 I 0.77113(17) 0.44456(13) 0.7147(3) 0.0379(4) Uani 0.6935(10) d A 2 . .
I9 I 0.63301(4) 0.36386(2) 0.68907(4) 0.03121(17) Uani 0.6935(10) d A 2 . .
N1 N 0.8961(3) 0.28362(15) 0.4854(3) 0.0166(8) Uani 1 d . . . .
N2 N 0.8021(2) 0.28250(15) 0.4664(3) 0.0161(8) Uani 1 d . . . .
C1 C 0.7321(3) 0.32368(19) 0.4385(3) 0.0175(10) Uani 1 d . . . .
C2 C 0.7357(3) 0.37703(19) 0.4071(3) 0.0178(10) Uani 1 d . . . .
H2 H 0.7930 0.3932 0.4068 0.021 Uiso 1 calc . . R .
C3 C 0.6524(3) 0.4059(2) 0.3763(3) 0.0213(11) Uani 1 d . . . .
H3 H 0.6534 0.4427 0.3541 0.026 Uiso 1 calc . . R .
C4 C 0.5663(3) 0.38375(19) 0.3759(3) 0.0192(11) Uani 1 d . . . .
C5 C 0.5651(3) 0.32900(19) 0.4045(3) 0.0206(11) Uani 1 d . . . .
H5 H 0.5076 0.3125 0.4034 0.025 Uiso 1 calc . . R .
C6 C 0.6470(3) 0.29846(19) 0.4343(3) 0.0170(10) Uani 1 d . . . .
C7 C 0.6647(3) 0.23971(19) 0.4548(3) 0.0174(10) Uani 1 d . . . .
C8 C 0.6125(3) 0.1940(2) 0.4581(4) 0.0207(11) Uani 1 d . . . .
H8 H 0.5480 0.1980 0.4516 0.025 Uiso 1 calc . . R .
C9 C 0.6528(3) 0.14168(19) 0.4710(4) 0.0205(11) Uani 1 d . . . .
C10 C 0.7469(3) 0.13546(19) 0.4773(3) 0.0196(11) Uani 1 d . . . .
H10 H 0.7732 0.0997 0.4832 0.024 Uiso 1 calc . . R .
C11 C 0.8033(3) 0.18113(19) 0.4750(3) 0.0185(10) Uani 1 d . . . .
C12 C 0.7598(3) 0.23169(18) 0.4680(3) 0.0153(10) Uani 1 d . . . .
C13 C 0.9414(3) 0.23396(18) 0.4845(3) 0.0151(10) Uani 1 d . . . .
C14 C 0.9014(3) 0.18222(19) 0.4781(3) 0.0169(10) Uani 1 d . . . .
C15 C 0.9605(3) 0.13830(19) 0.4770(3) 0.0187(10) Uani 1 d . . . .
H15 H 0.9361 0.1021 0.4709 0.022 Uiso 1 calc . . R .
C16 C 1.0549(3) 0.14620(19) 0.4848(4) 0.0207(11) Uani 1 d . . . .
C17 C 1.0919(3) 0.19923(19) 0.4964(3) 0.0191(11) Uani 1 d . . . .
H17 H 1.1561 0.2047 0.5031 0.023 Uiso 1 calc . . R .
C18 C 1.0358(3) 0.24405(19) 0.4983(3) 0.0172(10) Uani 1 d . . . .
C19 C 1.0500(3) 0.30305(19) 0.5160(3) 0.0182(10) Uani 1 d . . . .
C20 C 1.1297(3) 0.3354(2) 0.5425(4) 0.0218(11) Uani 1 d . . . .
H20 H 1.1879 0.3203 0.5424 0.026 Uiso 1 calc . . R .
C21 C 1.1252(3) 0.3900(2) 0.5694(4) 0.0214(11) Uani 1 d . . . .
C22 C 1.0384(3) 0.4103(2) 0.5719(4) 0.0236(11) Uani 1 d . . . .
H22 H 1.0359 0.4470 0.5940 0.028 Uiso 1 calc . . R .
C23 C 0.9569(3) 0.37971(19) 0.5438(4) 0.0201(11) Uani 1 d . . . .
H23 H 0.8991 0.3947 0.5456 0.024 Uiso 1 calc . . R .
C24 C 0.9632(3) 0.32607(18) 0.5129(3) 0.0162(10) Uani 1 d . . . .
C25 C 0.4754(3) 0.4177(2) 0.3451(4) 0.0268(12) Uani 1 d . . . .
C26 C 0.3999(4) 0.3884(3) 0.2564(5) 0.0459(16) Uani 1 d . . . .
H26A H 0.4243 0.3823 0.1993 0.069 Uiso 1 calc . . GR .
H26B H 0.3434 0.4113 0.2331 0.069 Uiso 1 calc . . GR .
H26C H 0.3843 0.3531 0.2807 0.069 Uiso 1 calc . . GR .
C27 C 0.4894(4) 0.4744(2) 0.3081(5) 0.0362(14) Uani 1 d . . . .
H27A H 0.5347 0.4947 0.3641 0.054 Uiso 1 calc . . GR .
H27B H 0.4293 0.4940 0.2863 0.054 Uiso 1 calc . . GR .
H27C H 0.5133 0.4714 0.2500 0.054 Uiso 1 calc . . GR .
C28 C 0.4425(4) 0.4226(3) 0.4385(5) 0.0440(16) Uani 1 d . . . .
H28A H 0.4304 0.3859 0.4605 0.066 Uiso 1 calc . . GR .
H28B H 0.3847 0.4443 0.4205 0.066 Uiso 1 calc . . GR .
H28C H 0.4913 0.4406 0.4946 0.066 Uiso 1 calc . . GR .
C29 C 0.5922(4) 0.0921(2) 0.4787(4) 0.0279(12) Uani 1 d . . . .
C30 C 0.5005(4) 0.0917(2) 0.3867(5) 0.0474(17) Uani 1 d . . . .
H30A H 0.4643 0.1249 0.3882 0.071 Uiso 1 calc . . GR .
H30B H 0.4633 0.0594 0.3909 0.071 Uiso 1 calc . . GR .
H30C H 0.5155 0.0906 0.3225 0.071 Uiso 1 calc . . GR .
C31 C 0.5681(5) 0.0975(3) 0.5785(5) 0.058(2) Uani 1 d . . . .
H31A H 0.6259 0.0957 0.6375 0.086 Uiso 1 calc . . GR .
H31B H 0.5261 0.0675 0.5827 0.086 Uiso 1 calc . . GR .
H31C H 0.5368 0.1327 0.5789 0.086 Uiso 1 calc . . GR .
C32 C 0.6423(4) 0.0375(2) 0.4790(5) 0.0400(15) Uani 1 d . . . .
H32A H 0.6569 0.0338 0.4149 0.060 Uiso 1 calc . . GR .
H32B H 0.6013 0.0073 0.4848 0.060 Uiso 1 calc . . GR .
H32C H 0.7006 0.0365 0.5375 0.060 Uiso 1 calc . . GR .
C33 C 1.1158(4) 0.0960(2) 0.4798(4) 0.0297(12) Uani 1 d . . . .
C34 C 1.0720(4) 0.0677(3) 0.3747(5) 0.0511(18) Uani 1 d . . . .
H34A H 1.0064 0.0584 0.3652 0.077 Uiso 1 calc . . GR .
H34B H 1.1071 0.0342 0.3723 0.077 Uiso 1 calc . . GR .
H34C H 1.0747 0.0926 0.3198 0.077 Uiso 1 calc . . GR .
C35 C 1.1159(5) 0.0557(3) 0.5640(6) 0.066(2) Uani 1 d . . . .
H35A H 1.1393 0.0740 0.6309 0.099 Uiso 1 calc . . GR .
H35B H 1.1567 0.0246 0.5627 0.099 Uiso 1 calc . . GR .
H35C H 1.0518 0.0426 0.5528 0.099 Uiso 1 calc . . GR .
C36 C 1.2164(4) 0.1111(2) 0.4892(5) 0.0436(16) Uani 1 d . . . .
H36A H 1.2162 0.1363 0.4336 0.065 Uiso 1 calc . . GR .
H36B H 1.2513 0.0779 0.4845 0.065 Uiso 1 calc . . GR .
H36C H 1.2465 0.1289 0.5556 0.065 Uiso 1 calc . . GR .
C37 C 1.2111(4) 0.4277(2) 0.5967(4) 0.0279(12) Uani 1 d . . . .
C38 C 1.1904(4) 0.4729(2) 0.5128(4) 0.0458(17) Uani 1 d . . . .
H38A H 1.1797 0.4558 0.4454 0.069 Uiso 1 calc . . GR .
H38B H 1.2442 0.4979 0.5276 0.069 Uiso 1 calc . . GR .
H38C H 1.1343 0.4934 0.5123 0.069 Uiso 1 calc . . GR .
C39 C 1.2997(4) 0.3968(2) 0.5990(5) 0.0437(16) Uani 1 d . . . .
H39A H 1.3121 0.3678 0.6509 0.066 Uiso 1 calc . . GR .
H39B H 1.3529 0.4223 0.6164 0.066 Uiso 1 calc . . GR .
H39C H 1.2910 0.3806 0.5314 0.066 Uiso 1 calc . . GR .
C40 C 1.2288(4) 0.4534(2) 0.7026(4) 0.0330(13) Uani 1 d . . . .
H40A H 1.1763 0.4776 0.7008 0.050 Uiso 1 calc . . GR .
H40B H 1.2872 0.4746 0.7214 0.050 Uiso 1 calc . . GR .
H40C H 1.2342 0.4244 0.7535 0.050 Uiso 1 calc . . GR .


_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
I1 I2 2.8630(12) . ?
I2 I3 2.9680(12) . ?
I3 I9 3.1189(8) . ?
I1A C3A 2.096(11) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
I1B C1B 2.264(4) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3900 . ?
C3B H3B 0.9500 . ?
C3B C4B 1.3900 . ?
C4B H4B 0.9500 . ?
C4B C5B 1.3900 . ?
C5B H5B 0.9500 . ?
C5B C6B 1.3900 . ?
C6B H6B 0.9500 . ?
I6 I7 2.714(6) . ?
I8 I9 2.801(3) . ?
N1 N2 1.353(5) . ?
N1 C13 1.392(6) . ?
N1 C24 1.409(6) . ?
N2 C1 1.416(6) . ?
N2 C12 1.397(6) . ?
C1 C2 1.378(7) . ?
C1 C6 1.406(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(7) . ?
C4 C5 1.394(7) . ?
C4 C25 1.536(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 C7 1.468(7) . ?
C7 C8 1.373(7) . ?
C7 C12 1.396(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(7) . ?
C9 C10 1.398(7) . ?
C9 C29 1.539(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.407(6) . ?
C11 C12 1.385(6) . ?
C11 C14 1.463(6) . ?
C13 C14 1.389(6) . ?
C13 C18 1.393(6) . ?
C14 C15 1.395(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(7) . ?
C16 C17 1.397(7) . ?
C16 C33 1.544(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(7) . ?
C18 C19 1.464(6) . ?
C19 C20 1.383(6) . ?
C19 C24 1.410(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C21 C22 1.406(7) . ?
C21 C37 1.531(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C25 C26 1.546(7) . ?
C25 C27 1.513(8) . ?
C25 C28 1.524(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.541(8) . ?
C29 C31 1.534(8) . ?
C29 C32 1.529(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.543(8) . ?
C33 C35 1.519(8) . ?
C33 C36 1.523(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.553(7) . ?
C37 C39 1.522(8) . ?
C37 C40 1.528(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 I2 I3 178.462(19) . . ?
I2 I3 I9 112.21(2) . . ?
C2A C1A H1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C6A C1A H1A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A I1A 119.3(7) . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A I1A 120.7(7) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C2B C1B I1B 118.8(3) . . ?
C2B C1B C6B 120.0 . . ?
C6B C1B I1B 121.2(3) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
I8 I9 I3 173.85(7) . . ?
N2 N1 C13 117.7(4) . . ?
N2 N1 C24 132.8(4) . . ?
C13 N1 C24 109.4(4) . . ?
N1 N2 C1 132.6(4) . . ?
N1 N2 C12 117.9(4) . . ?
C12 N2 C1 109.3(4) . . ?
C2 C1 N2 130.8(4) . . ?
C2 C1 C6 121.9(4) . . ?
C6 C1 N2 106.8(4) . . ?
C1 C2 H2 121.5 . . ?
C1 C2 C3 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 H3 118.3 . . ?
C2 C3 C4 123.4(4) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 C25 122.1(4) . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C25 120.2(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 108.2(4) . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C7 132.2(4) . . ?
C8 C7 C6 136.7(4) . . ?
C8 C7 C12 117.1(4) . . ?
C12 C7 C6 106.1(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C29 118.9(4) . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 C29 121.4(4) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C14 128.6(4) . . ?
C12 C11 C10 115.6(4) . . ?
C12 C11 C14 115.8(4) . . ?
C7 C12 N2 109.1(4) . . ?
C11 C12 N2 125.7(4) . . ?
C11 C12 C7 125.1(4) . . ?
N1 C13 C18 109.0(4) . . ?
C14 C13 N1 126.1(4) . . ?
C14 C13 C18 124.8(4) . . ?
C13 C14 C11 115.5(4) . . ?
C13 C14 C15 115.7(4) . . ?
C15 C14 C11 128.8(4) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C33 119.2(4) . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 C33 121.3(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C19 106.5(4) . . ?
C17 C18 C13 117.3(4) . . ?
C17 C18 C19 136.1(4) . . ?
C20 C19 C18 132.3(4) . . ?
C20 C19 C24 119.8(4) . . ?
C24 C19 C18 107.6(4) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 118.0(4) . . ?
C20 C21 C37 122.0(4) . . ?
C22 C21 C37 120.0(4) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.4(5) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 H23 121.5 . . ?
C22 C23 C24 116.9(4) . . ?
C24 C23 H23 121.5 . . ?
N1 C24 C19 106.9(4) . . ?
C23 C24 N1 131.4(4) . . ?
C23 C24 C19 121.4(4) . . ?
C4 C25 C26 109.2(4) . . ?
C27 C25 C4 112.2(4) . . ?
C27 C25 C26 107.7(5) . . ?
C27 C25 C28 109.3(4) . . ?
C28 C25 C4 108.2(4) . . ?
C28 C25 C26 110.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C29 C30 109.9(4) . . ?
C31 C29 C9 108.2(4) . . ?
C31 C29 C30 109.0(5) . . ?
C32 C29 C9 112.5(4) . . ?
C32 C29 C30 107.8(5) . . ?
C32 C29 C31 109.4(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C16 108.5(4) . . ?
C35 C33 C16 109.5(5) . . ?
C35 C33 C34 108.7(5) . . ?
C35 C33 C36 109.6(5) . . ?
C36 C33 C16 113.0(4) . . ?
C36 C33 C34 107.4(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 C38 107.1(4) . . ?
C39 C37 C21 111.9(4) . . ?
C39 C37 C38 109.3(5) . . ?
C39 C37 C40 107.6(4) . . ?
C40 C37 C21 110.6(4) . . ?
C40 C37 C38 110.4(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 I2 I3 I9 23.3(8) . . . . ?
I2 I3 I9 I8 -163.5(6) . . . . ?
I1A C3A C4A C5A 179.9(9) . . . . ?
C1A C2A C3A I1A -179.9(8) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
I1B C1B C2B C3B -179.4(3) . . . . ?
I1B C1B C6B C5B 179.4(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
N1 N2 C1 C2 10.8(8) . . . . ?
N1 N2 C1 C6 -177.1(4) . . . . ?
N1 N2 C12 C7 175.4(4) . . . . ?
N1 N2 C12 C11 -8.4(6) . . . . ?
N1 C13 C14 C11 -1.9(7) . . . . ?
N1 C13 C14 C15 179.1(4) . . . . ?
N1 C13 C18 C17 -178.1(4) . . . . ?
N1 C13 C18 C19 4.3(5) . . . . ?
N2 N1 C13 C14 -8.2(6) . . . . ?
N2 N1 C13 C18 175.8(4) . . . . ?
N2 N1 C24 C19 -176.4(4) . . . . ?
N2 N1 C24 C23 10.4(8) . . . . ?
N2 C1 C2 C3 174.4(4) . . . . ?
N2 C1 C6 C5 -177.4(4) . . . . ?
N2 C1 C6 C7 -3.1(5) . . . . ?
C1 N2 C12 C7 -7.6(5) . . . . ?
C1 N2 C12 C11 168.6(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
C1 C6 C7 C8 -177.3(5) . . . . ?
C1 C6 C7 C12 -1.4(5) . . . . ?
C2 C1 C6 C5 -4.4(7) . . . . ?
C2 C1 C6 C7 169.8(4) . . . . ?
C2 C3 C4 C5 -2.7(7) . . . . ?
C2 C3 C4 C25 177.5(4) . . . . ?
C3 C4 C5 C6 1.5(7) . . . . ?
C3 C4 C25 C26 124.0(5) . . . . ?
C3 C4 C25 C27 4.7(7) . . . . ?
C3 C4 C25 C28 -116.0(5) . . . . ?
C4 C5 C6 C1 1.8(7) . . . . ?
C4 C5 C6 C7 -170.8(5) . . . . ?
C5 C4 C25 C26 -55.8(6) . . . . ?
C5 C4 C25 C27 -175.1(4) . . . . ?
C5 C4 C25 C28 64.2(6) . . . . ?
C5 C6 C7 C8 -4.1(9) . . . . ?
C5 C6 C7 C12 171.8(5) . . . . ?
C6 C1 C2 C3 3.3(7) . . . . ?
C6 C7 C8 C9 173.6(5) . . . . ?
C6 C7 C12 N2 5.5(5) . . . . ?
C6 C7 C12 C11 -170.8(4) . . . . ?
C7 C8 C9 C10 -2.0(7) . . . . ?
C7 C8 C9 C29 177.5(4) . . . . ?
C8 C7 C12 N2 -177.7(4) . . . . ?
C8 C7 C12 C11 6.1(7) . . . . ?
C8 C9 C10 C11 2.5(7) . . . . ?
C8 C9 C29 C30 52.6(6) . . . . ?
C8 C9 C29 C31 -66.3(6) . . . . ?
C8 C9 C29 C32 172.8(5) . . . . ?
C9 C10 C11 C12 1.1(7) . . . . ?
C9 C10 C11 C14 -178.3(4) . . . . ?
C10 C9 C29 C30 -127.8(5) . . . . ?
C10 C9 C29 C31 113.2(6) . . . . ?
C10 C9 C29 C32 -7.7(7) . . . . ?
C10 C11 C12 N2 178.8(4) . . . . ?
C10 C11 C12 C7 -5.6(7) . . . . ?
C10 C11 C14 C13 -174.1(4) . . . . ?
C10 C11 C14 C15 4.7(8) . . . . ?
C11 C14 C15 C16 -177.2(4) . . . . ?
C12 N2 C1 C2 -165.5(5) . . . . ?
C12 N2 C1 C6 6.6(5) . . . . ?
C12 C7 C8 C9 -2.0(7) . . . . ?
C12 C11 C14 C13 6.6(6) . . . . ?
C12 C11 C14 C15 -174.6(4) . . . . ?
C13 N1 N2 C1 -163.3(4) . . . . ?
C13 N1 N2 C12 12.8(5) . . . . ?
C13 N1 C24 C19 7.7(5) . . . . ?
C13 N1 C24 C23 -165.5(5) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C13 C18 C19 C20 173.7(5) . . . . ?
C13 C18 C19 C24 0.4(5) . . . . ?
C14 C11 C12 N2 -1.7(7) . . . . ?
C14 C11 C12 C7 173.9(4) . . . . ?
C14 C13 C18 C17 5.9(7) . . . . ?
C14 C13 C18 C19 -171.8(4) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C14 C15 C16 C33 -178.1(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C15 C16 C33 C34 61.0(6) . . . . ?
C15 C16 C33 C35 -57.5(7) . . . . ?
C15 C16 C33 C36 180.0(5) . . . . ?
C16 C17 C18 C13 -2.2(7) . . . . ?
C16 C17 C18 C19 174.6(5) . . . . ?
C17 C16 C33 C34 -118.7(5) . . . . ?
C17 C16 C33 C35 122.8(6) . . . . ?
C17 C16 C33 C36 0.3(7) . . . . ?
C17 C18 C19 C20 -3.3(9) . . . . ?
C17 C18 C19 C24 -176.6(5) . . . . ?
C18 C13 C14 C11 173.5(4) . . . . ?
C18 C13 C14 C15 -5.5(7) . . . . ?
C18 C19 C20 C21 -170.5(5) . . . . ?
C18 C19 C24 N1 -4.9(5) . . . . ?
C18 C19 C24 C23 169.1(4) . . . . ?
C19 C20 C21 C22 2.0(7) . . . . ?
C19 C20 C21 C37 -178.4(4) . . . . ?
C20 C19 C24 N1 -179.1(4) . . . . ?
C20 C19 C24 C23 -5.1(7) . . . . ?
C20 C21 C22 C23 -3.5(7) . . . . ?
C20 C21 C37 C38 114.9(5) . . . . ?
C20 C21 C37 C39 -4.8(7) . . . . ?
C20 C21 C37 C40 -124.7(5) . . . . ?
C21 C22 C23 C24 0.6(7) . . . . ?
C22 C21 C37 C38 -65.5(6) . . . . ?
C22 C21 C37 C39 174.8(5) . . . . ?
C22 C21 C37 C40 54.8(6) . . . . ?
C22 C23 C24 N1 176.0(5) . . . . ?
C22 C23 C24 C19 3.7(7) . . . . ?
C24 N1 N2 C1 21.0(8) . . . . ?
C24 N1 N2 C12 -162.9(4) . . . . ?
C24 N1 C13 C14 168.5(4) . . . . ?
C24 N1 C13 C18 -7.5(5) . . . . ?
C24 C19 C20 C21 2.1(7) . . . . ?
C25 C4 C5 C6 -178.7(4) . . . . ?
C29 C9 C10 C11 -177.0(4) . . . . ?
C33 C16 C17 C18 178.4(4) . . . . ?
C37 C21 C22 C23 176.9(5) . . . . ?

_olex2_exptl_crystal_mounting_method Lithoroop
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_buacridine
_database_code_depnum_ccdc_archive 'CCDC 1040722'
_audit_update_record             
;
2014-12-22 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        tetrabutyl-tetrahydro-tetramethylbiacridine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H58 N2'
_chemical_formula_weight         638.94

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.312(3)
_cell_length_b                   18.813(4)
_cell_length_c                   15.401(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.762(5)
_cell_angle_gamma                90.00
_cell_volume                     3821.8(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6404
_cell_measurement_theta_min      3.068
_cell_measurement_theta_max      27.486

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9875
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29252
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8664
_reflns_number_gt                5265
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1126P)²+1.5854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8664
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2496
_refine_ls_wR_factor_gt          0.2123
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.73011(16) 0.20293(12) 0.30770(15) 0.0326(5) Uani 1 1 d . . .
C2 C 0.8862(2) 0.26136(14) 0.37567(17) 0.0316(6) Uani 1 1 d . . .
C19 C 0.6576(2) 0.35431(14) 0.44068(17) 0.0318(6) Uani 1 1 d . . .
C20 C 0.54297(19) 0.34623(14) 0.41643(17) 0.0312(6) Uani 1 1 d . . .
C21 C 0.52427(19) 0.33207(14) 0.31738(18) 0.0311(6) Uani 1 1 d . . .
C18 C 0.7039(2) 0.40234(15) 0.50225(18) 0.0344(6) Uani 1 1 d . . .
C6 C 0.8934(2) 0.15584(15) 0.28618(18) 0.0356(6) Uani 1 1 d . . .
C4 C 1.0499(2) 0.21238(15) 0.35404(19) 0.0369(6) Uani 1 1 d . . .
C14 C 0.7193(2) 0.30673(14) 0.40180(17) 0.0312(6) Uani 1 1 d . . .
N2 N 0.67191(16) 0.25791(12) 0.34023(14) 0.0327(5) Uani 1 1 d . . .
C15 C 0.8247(2) 0.31051(14) 0.42132(17) 0.0311(6) Uani 1 1 d . . .
C17 C 0.8087(2) 0.40402(14) 0.52701(18) 0.0341(6) Uani 1 1 d . . .
C7 C 0.8351(2) 0.09740(16) 0.2328(2) 0.0405(7) Uani 1 1 d . . .
C3 C 0.9915(2) 0.26293(15) 0.38849(19) 0.0355(6) Uani 1 1 d . . .
C26 C 0.5884(2) 0.28426(14) 0.28209(18) 0.0328(6) Uani 1 1 d . . .
C1 C 0.8372(2) 0.20852(14) 0.32181(17) 0.0322(6) Uani 1 1 d . . .
C11 C 0.5739(2) 0.04805(15) 0.35815(19) 0.0372(6) Uani 1 1 d . . .
C23 C 0.4277(2) 0.34739(15) 0.17118(19) 0.0379(7) Uani 1 1 d . . .
C22 C 0.4462(2) 0.36363(15) 0.26076(18) 0.0341(6) Uani 1 1 d . . .
C8 C 0.7464(2) 0.07806(15) 0.28080(18) 0.0354(6) Uani 1 1 d . . .
C16 C 0.8670(2) 0.35825(15) 0.48535(18) 0.0352(6) Uani 1 1 d . . .
C37 C 0.8555(2) 0.45301(16) 0.60172(19) 0.0392(7) Uani 1 1 d . . .
C25 C 0.5693(2) 0.26430(16) 0.1950(2) 0.0392(7) Uani 1 1 d . . .
C41 C 0.5094(2) 0.28158(15) 0.46583(19) 0.0386(7) Uani 1 1 d . . .
H41A H 0.5531 0.2410 0.4572 0.058 Uiso 1 1 calc R . .
H41B H 0.4389 0.2698 0.4434 0.058 Uiso 1 1 calc R . .
H41C H 0.5148 0.2926 0.5285 0.058 Uiso 1 1 calc R . .
C13 C 0.6909(2) 0.13309(14) 0.31334(18) 0.0329(6) Uani 1 1 d . . .
C10 C 0.6312(2) -0.00880(15) 0.33367(19) 0.0393(7) Uani 1 1 d . . .
C5 C 0.9984(2) 0.15856(17) 0.3031(2) 0.0405(7) Uani 1 1 d . . .
C43 C 0.3442(2) 0.38351(17) 0.1089(2) 0.0446(7) Uani 1 1 d . . .
C42 C 0.4840(2) 0.41084(15) 0.4424(2) 0.0385(7) Uani 1 1 d . . .
H42A H 0.4970 0.4173 0.5060 0.058 Uiso 1 1 calc R . .
H42B H 0.4113 0.4033 0.4244 0.058 Uiso 1 1 calc R . .
H42C H 0.5060 0.4533 0.4132 0.058 Uiso 1 1 calc R . .
C12 C 0.6029(2) 0.11820(15) 0.34812(19) 0.0355(6) Uani 1 1 d . . .
C24 C 0.4899(2) 0.29604(17) 0.1407(2) 0.0412(7) Uani 1 1 d . . .
C33 C 0.6004(2) -0.08568(16) 0.3501(2) 0.0441(7) Uani 1 1 d . . .
C9 C 0.7155(2) 0.00822(15) 0.29398(19) 0.0381(7) Uani 1 1 d . . .
C40 C 0.9712(2) 0.44739(18) 0.6190(2) 0.0512(8) Uani 1 1 d . . .
H40A H 1.0000 0.4623 0.5666 0.077 Uiso 1 1 calc R . .
H40B H 0.9906 0.3981 0.6331 0.077 Uiso 1 1 calc R . .
H40C H 0.9970 0.4782 0.6683 0.077 Uiso 1 1 calc R . .
C32 C 0.7935(2) 0.1271(2) 0.1417(2) 0.0515(8) Uani 1 1 d . . .
H32A H 0.7514 0.0910 0.1085 0.077 Uiso 1 1 calc R . .
H32B H 0.8501 0.1398 0.1102 0.077 Uiso 1 1 calc R . .
H32C H 0.7525 0.1695 0.1486 0.077 Uiso 1 1 calc R . .
C27 C 1.1667(2) 0.21511(17) 0.3713(2) 0.0474(8) Uani 1 1 d . . .
C38 C 0.8270(3) 0.53016(17) 0.5805(2) 0.0538(9) Uani 1 1 d . . .
H38A H 0.8545 0.5446 0.5273 0.081 Uiso 1 1 calc R . .
H38B H 0.8552 0.5606 0.6295 0.081 Uiso 1 1 calc R . .
H38C H 0.7530 0.5349 0.5712 0.081 Uiso 1 1 calc R . .
C31 C 0.9016(2) 0.03272(18) 0.2195(3) 0.0573(10) Uani 1 1 d . . .
H31A H 0.9288 0.0128 0.2766 0.086 Uiso 1 1 calc R . .
H31B H 0.9578 0.0474 0.1884 0.086 Uiso 1 1 calc R . .
H31C H 0.8608 -0.0033 0.1849 0.086 Uiso 1 1 calc R . .
C30 C 1.2115(2) 0.14064(18) 0.3807(3) 0.0562(9) Uani 1 1 d . . .
H30A H 1.1915 0.1139 0.3265 0.084 Uiso 1 1 calc R . .
H30B H 1.1862 0.1162 0.4296 0.084 Uiso 1 1 calc R . .
H30C H 1.2856 0.1438 0.3920 0.084 Uiso 1 1 calc R . .
C28 C 1.2034(3) 0.2556(2) 0.4565(3) 0.0722(12) Uani 1 1 d . . .
H28A H 1.2766 0.2488 0.4720 0.108 Uiso 1 1 calc R . .
H28B H 1.1682 0.2375 0.5039 0.108 Uiso 1 1 calc R . .
H28C H 1.1889 0.3064 0.4479 0.108 Uiso 1 1 calc R . .
C46 C 0.2884(3) 0.44059(19) 0.1534(2) 0.0564(9) Uani 1 1 d . . .
H46A H 0.2556 0.4191 0.2003 0.085 Uiso 1 1 calc R . .
H46B H 0.2368 0.4626 0.1103 0.085 Uiso 1 1 calc R . .
H46C H 0.3367 0.4769 0.1783 0.085 Uiso 1 1 calc R . .
C39 C 0.8143(3) 0.4305(2) 0.6855(2) 0.0621(10) Uani 1 1 d . . .
H39A H 0.8418 0.4619 0.7337 0.093 Uiso 1 1 calc R . .
H39B H 0.8344 0.3814 0.6999 0.093 Uiso 1 1 calc R . .
H39C H 0.7401 0.4339 0.6766 0.093 Uiso 1 1 calc R . .
C36 C 0.5696(3) -0.0922(2) 0.4420(3) 0.0673(11) Uani 1 1 d . . .
H36A H 0.6249 -0.0750 0.4854 0.101 Uiso 1 1 calc R . .
H36B H 0.5554 -0.1421 0.4540 0.101 Uiso 1 1 calc R . .
H36C H 0.5086 -0.0636 0.4455 0.101 Uiso 1 1 calc R . .
C29 C 1.2047(3) 0.2514(3) 0.2945(3) 0.0783(13) Uani 1 1 d . . .
H29A H 1.2790 0.2496 0.3018 0.118 Uiso 1 1 calc R . .
H29B H 1.1825 0.3011 0.2918 0.118 Uiso 1 1 calc R . .
H29C H 1.1774 0.2272 0.2401 0.118 Uiso 1 1 calc R . .
C34 C 0.6867(3) -0.13798(17) 0.3414(3) 0.0613(10) Uani 1 1 d . . .
H34A H 0.7033 -0.1366 0.2813 0.092 Uiso 1 1 calc R . .
H34B H 0.6654 -0.1861 0.3549 0.092 Uiso 1 1 calc R . .
H34C H 0.7466 -0.1246 0.3823 0.092 Uiso 1 1 calc R . .
C35 C 0.5100(3) -0.10670(19) 0.2830(3) 0.0644(11) Uani 1 1 d . . .
H35A H 0.4524 -0.0756 0.2894 0.097 Uiso 1 1 calc R . .
H35B H 0.4914 -0.1562 0.2929 0.097 Uiso 1 1 calc R . .
H35C H 0.5282 -0.1018 0.2238 0.097 Uiso 1 1 calc R . .
C45 C 0.2656(3) 0.3276(2) 0.0716(2) 0.0623(10) Uani 1 1 d . . .
H45A H 0.2332 0.3073 0.1194 0.093 Uiso 1 1 calc R . .
H45B H 0.2994 0.2899 0.0428 0.093 Uiso 1 1 calc R . .
H45C H 0.2141 0.3502 0.0290 0.093 Uiso 1 1 calc R . .
C44 C 0.3907(3) 0.4179(2) 0.0328(3) 0.0754(12) Uani 1 1 d . . .
H44A H 0.3371 0.4410 -0.0073 0.113 Uiso 1 1 calc R . .
H44B H 0.4233 0.3812 0.0012 0.113 Uiso 1 1 calc R . .
H44C H 0.4412 0.4533 0.0561 0.113 Uiso 1 1 calc R . .
H18 H 0.659(2) 0.4351(14) 0.5320(17) 0.028(7) Uiso 1 1 d . . .
H22 H 0.4021(19) 0.3989(14) 0.2852(16) 0.026(7) Uiso 1 1 d . . .
H3 H 1.028(2) 0.2973(15) 0.4248(18) 0.028(7) Uiso 1 1 d . . .
H12 H 0.563(2) 0.1597(17) 0.3644(19) 0.043(8) Uiso 1 1 d . . .
H16 H 0.940(2) 0.3564(14) 0.4962(16) 0.024(7) Uiso 1 1 d . . .
H25 H 0.618(2) 0.2270(16) 0.1722(19) 0.040(8) Uiso 1 1 d . . .
H9 H 0.752(2) -0.0333(18) 0.271(2) 0.048(9) Uiso 1 1 d . . .
H5 H 1.035(2) 0.1214(18) 0.278(2) 0.049(9) Uiso 1 1 d . . .
H24 H 0.482(2) 0.2863(17) 0.078(2) 0.050(9) Uiso 1 1 d . . .
H11 H 0.507(2) 0.0389(16) 0.383(2) 0.044(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.416(3) . ?
N1 C13 1.421(3) . ?
N1 N2 1.423(3) . ?
C2 C3 1.389(4) . ?
C2 C1 1.399(4) . ?
C2 C15 1.475(4) . ?
C19 C18 1.392(4) . ?
C19 C14 1.403(4) . ?
C19 C20 1.529(4) . ?
C20 C42 1.529(4) . ?
C20 C41 1.533(4) . ?
C20 C21 1.535(4) . ?
C21 C22 1.396(4) . ?
C21 C26 1.400(4) . ?
C18 C17 1.396(4) . ?
C18 H18 1.01(3) . ?
C6 C5 1.387(4) . ?
C6 C1 1.398(4) . ?
C6 C7 1.522(4) . ?
C4 C3 1.379(4) . ?
C4 C5 1.402(4) . ?
C4 C27 1.543(4) . ?
C14 C15 1.397(4) . ?
C14 N2 1.407(3) . ?
N2 C26 1.419(3) . ?
C15 C16 1.395(4) . ?
C17 C16 1.374(4) . ?
C17 C37 1.538(4) . ?
C7 C8 1.520(4) . ?
C7 C31 1.535(4) . ?
C7 C32 1.542(4) . ?
C3 H3 0.95(3) . ?
C26 C25 1.383(4) . ?
C11 C12 1.389(4) . ?
C11 C10 1.395(4) . ?
C11 H11 1.03(3) . ?
C23 C24 1.395(4) . ?
C23 C22 1.402(4) . ?
C23 C43 1.526(4) . ?
C22 H22 0.99(3) . ?
C8 C9 1.400(4) . ?
C8 C13 1.403(4) . ?
C16 H16 0.97(3) . ?
C37 C38 1.524(4) . ?
C37 C39 1.529(5) . ?
C37 C40 1.531(4) . ?
C25 C24 1.391(4) . ?
C25 H25 1.05(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C13 C12 1.382(4) . ?
C10 C9 1.386(4) . ?
C10 C33 1.534(4) . ?
C5 H5 0.97(3) . ?
C43 C46 1.521(4) . ?
C43 C44 1.539(5) . ?
C43 C45 1.539(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C12 H12 1.00(3) . ?
C24 H24 0.98(3) . ?
C33 C35 1.529(4) . ?
C33 C36 1.532(5) . ?
C33 C34 1.532(5) . ?
C9 H9 1.01(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 C29 1.512(5) . ?
C27 C30 1.522(4) . ?
C27 C28 1.539(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C13 115.4(2) . . ?
C1 N1 N2 118.5(2) . . ?
C13 N1 N2 115.4(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C15 122.3(2) . . ?
C1 C2 C15 118.9(2) . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C20 124.5(2) . . ?
C14 C19 C20 117.1(2) . . ?
C42 C20 C19 112.8(2) . . ?
C42 C20 C41 107.9(2) . . ?
C19 C20 C41 107.8(2) . . ?
C42 C20 C21 112.2(2) . . ?
C19 C20 C21 106.4(2) . . ?
C41 C20 C21 109.7(2) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C20 123.6(2) . . ?
C26 C21 C20 118.1(2) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.1(15) . . ?
C17 C18 H18 119.5(15) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 123.8(2) . . ?
C1 C6 C7 117.6(2) . . ?
C3 C4 C5 117.0(3) . . ?
C3 C4 C27 121.2(3) . . ?
C5 C4 C27 121.8(3) . . ?
C15 C14 C19 120.3(2) . . ?
C15 C14 N2 121.6(2) . . ?
C19 C14 N2 118.0(2) . . ?
C14 N2 C26 116.0(2) . . ?
C14 N2 N1 119.7(2) . . ?
C26 N2 N1 116.7(2) . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 C2 122.9(2) . . ?
C14 C15 C2 118.2(2) . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C37 121.9(2) . . ?
C18 C17 C37 120.4(2) . . ?
C8 C7 C6 106.5(2) . . ?
C8 C7 C31 112.1(3) . . ?
C6 C7 C31 112.5(2) . . ?
C8 C7 C32 108.8(2) . . ?
C6 C7 C32 108.9(3) . . ?
C31 C7 C32 108.0(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 115.4(16) . . ?
C2 C3 H3 121.7(16) . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 N2 122.9(2) . . ?
C21 C26 N2 116.5(2) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 N1 117.9(2) . . ?
C2 C1 N1 121.6(2) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 117.9(18) . . ?
C10 C11 H11 120.3(18) . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C43 120.8(3) . . ?
C22 C23 C43 122.5(3) . . ?
C21 C22 C23 122.6(3) . . ?
C21 C22 H22 118.4(15) . . ?
C23 C22 H22 119.0(15) . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C7 123.9(3) . . ?
C13 C8 C7 118.6(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 124.1(15) . . ?
C15 C16 H16 113.5(15) . . ?
C38 C37 C39 109.7(3) . . ?
C38 C37 C40 108.5(3) . . ?
C39 C37 C40 107.6(3) . . ?
C38 C37 C17 110.3(2) . . ?
C39 C37 C17 108.1(3) . . ?
C40 C37 C17 112.6(2) . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 117.6(16) . . ?
C24 C25 H25 122.8(16) . . ?
C20 C41 H41A 109.5 . . ?
C20 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C20 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 N1 123.3(2) . . ?
C8 C13 N1 116.4(2) . . ?
C9 C10 C11 116.6(3) . . ?
C9 C10 C33 122.8(3) . . ?
C11 C10 C33 120.7(3) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 116.6(19) . . ?
C4 C5 H5 120.9(19) . . ?
C46 C43 C23 113.0(3) . . ?
C46 C43 C44 108.5(3) . . ?
C23 C43 C44 109.4(3) . . ?
C46 C43 C45 107.5(3) . . ?
C23 C43 C45 109.3(3) . . ?
C44 C43 C45 109.0(3) . . ?
C20 C42 H42A 109.5 . . ?
C20 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C20 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 116.8(18) . . ?
C11 C12 H12 123.3(18) . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 119.2(19) . . ?
C23 C24 H24 118.2(19) . . ?
C35 C33 C36 108.6(3) . . ?
C35 C33 C34 107.8(3) . . ?
C36 C33 C34 109.1(3) . . ?
C35 C33 C10 109.7(2) . . ?
C36 C33 C10 109.8(3) . . ?
C34 C33 C10 111.8(3) . . ?
C10 C9 C8 123.5(3) . . ?
C10 C9 H9 115.7(18) . . ?
C8 C9 H9 120.7(18) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 C32 H32A 109.5 . . ?
C7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C27 C30 108.8(3) . . ?
C29 C27 C28 110.0(3) . . ?
C30 C27 C28 107.5(3) . . ?
C29 C27 C4 108.4(3) . . ?
C30 C27 C4 111.0(3) . . ?
C28 C27 C4 111.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C31 H31A 109.5 . . ?
C7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Ethanol'
####################################################################### 
# 
# 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_PP-2-130-U
_database_code_depnum_ccdc_archive 'CCDC 1049677'
_audit_update_record             
;
2015-02-16 deposited with the CCDC.
2015-04-15 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C86 H108 N4'
_chemical_formula_moiety         'C86 H108 N4'
_chemical_formula_weight         1197.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   30.6695(11)
_cell_length_b                   12.1512(5)
_cell_length_c                   23.0584(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.5715(9)
_cell_angle_gamma                90.0000
_cell_volume                     7473.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19961
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      26.73
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608.00
_exptl_absorpt_coefficient_mu    0.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.994

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30488
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.009
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          SQUEEZE
_reflns_number_total             7079
_reflns_number_gt                4424
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0756
_refine_ls_wR_factor_ref         0.2301
_refine_ls_wR_factor_gt          0.2126
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7079
_refine_ls_number_parameters     391
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.47428(6) 0.15742(17) 0.22933(9) 0.0507(5) Uani 1 8 d . . .
N2 N 0.51300(7) 0.18528(17) 0.06042(10) 0.0555(5) Uani 1 8 d . . .
C1 C 0.44782(7) 0.2174(2) 0.17028(11) 0.0474(6) Uani 1 8 d . . .
C2 C 0.46396(8) 0.2821(2) 0.13427(11) 0.0503(6) Uani 1 8 d . . .
C3 C 0.42630(8) 0.3250(2) 0.07441(12) 0.0556(6) Uani 1 8 d . . .
C4 C 0.37477(8) 0.3090(2) 0.04917(12) 0.0560(6) Uani 1 8 d . . .
C5 C 0.36034(8) 0.2437(2) 0.08649(11) 0.0542(6) Uani 1 8 d . . .
C6 C 0.39605(7) 0.1976(2) 0.14646(11) 0.0480(6) Uani 1 8 d . . .
C7 C 0.39249(8) 0.1253(2) 0.19402(11) 0.0506(6) Uani 1 8 d . . .
C8 C 0.35254(8) 0.0809(2) 0.19909(11) 0.0525(6) Uani 1 8 d . . .
C9 C 0.36096(8) 0.0155(2) 0.25263(12) 0.0542(6) Uani 1 8 d . . .
C10 C 0.41057(9) -0.0083(2) 0.30054(13) 0.0582(6) Uani 1 8 d . . .
C11 C 0.45124(8) 0.0343(2) 0.29739(12) 0.0560(6) Uani 1 8 d . . .
C12 C 0.44150(7) 0.1009(2) 0.24433(11) 0.0492(6) Uani 1 8 d . . .
C13 C 0.53582(8) 0.2569(2) 0.11362(11) 0.0495(6) Uani 1 8 d . . .
C14 C 0.51747(8) 0.3028(2) 0.15286(11) 0.0495(6) Uani 1 8 d . . .
C15 C 0.54959(8) 0.3722(2) 0.20435(12) 0.0510(6) Uani 1 8 d . . .
C16 C 0.59906(8) 0.3954(2) 0.21871(11) 0.0508(6) Uani 1 8 d . . .
C17 C 0.61593(8) 0.3467(2) 0.17857(12) 0.0530(6) Uani 1 8 d . . .
C18 C 0.58521(8) 0.2776(2) 0.12672(11) 0.0501(6) Uani 1 8 d . . .
C19 C 0.59158(8) 0.2152(2) 0.07790(12) 0.0528(6) Uani 1 8 d . . .
C20 C 0.63130(8) 0.2040(2) 0.06470(12) 0.0549(6) Uani 1 8 d . . .
C21 C 0.62711(9) 0.1373(2) 0.01414(13) 0.0598(7) Uani 1 8 d . . .
C22 C 0.58149(9) 0.0811(3) -0.02477(13) 0.0673(7) Uani 1 8 d . . .
C23 C 0.54064(9) 0.0911(2) -0.01401(13) 0.0646(7) Uani 1 8 d . . .
C24 C 0.54663(8) 0.1588(2) 0.03834(12) 0.0553(6) Uani 1 8 d . . .
C25 C 0.33687(9) 0.3625(3) -0.01710(13) 0.0666(8) Uani 1 8 d . . .
C26 C 0.34940(14) 0.3284(5) -0.07008(16) 0.1333(19) Uani 1 8 d . . .
C27 C 0.28432(11) 0.3253(4) -0.03925(19) 0.1243(16) Uani 1 8 d . . .
C28 C 0.34095(18) 0.4845(4) -0.0095(2) 0.1469(19) Uani 1 8 d . . .
C29 C 0.31598(9) -0.0290(3) 0.25802(13) 0.0662(7) Uani 1 8 d . . .
C30 C 0.28223(12) -0.0976(3) 0.19829(16) 0.0906(10) Uani 1 8 d . . .
C31 C 0.28501(11) 0.0709(3) 0.25924(17) 0.0867(10) Uani 1 8 d . . .
C32 C 0.33190(11) -0.0933(4) 0.32176(16) 0.1019(12) Uani 1 8 d . . .
C33 C 0.63431(9) 0.4740(2) 0.27471(13) 0.0621(7) Uani 1 8 d . . .
C34 C 0.64687(12) 0.5734(3) 0.24526(16) 0.0796(9) Uani 1 8 d . . .
C35 C 0.68317(9) 0.4134(3) 0.32144(13) 0.0724(8) Uani 1 8 d . . .
C36 C 0.61098(11) 0.5147(3) 0.31606(15) 0.0749(8) Uani 1 8 d . . .
C37 C 0.67052(10) 0.1216(3) -0.00107(15) 0.0716(8) Uani 1 8 d . . .
C38 C 0.68395(13) 0.0001(3) 0.0059(2) 0.1085(13) Uani 1 8 d . . .
C39 C 0.71766(10) 0.1830(3) 0.04842(17) 0.0826(9) Uani 1 8 d . . .
C40 C 0.65446(13) 0.1600(4) -0.07103(18) 0.1094(13) Uani 1 8 d . . .
H2 H 0.48214 0.16034 0.04317 0.0666 Uiso 1 8 calc R . .
H3 H 0.43627 0.36847 0.04869 0.0668 Uiso 1 8 calc R . .
H5 H 0.32575 0.23063 0.07078 0.0650 Uiso 1 8 calc R . .
H8 H 0.31912 0.09595 0.1653 0.0631 Uiso 1 8 calc R . .
H10 H 0.41658 -0.05548 0.33659 0.0698 Uiso 1 8 calc R . .
H11 H 0.48464 0.01802 0.33076 0.0672 Uiso 1 8 calc R . .
H15 H 0.53766 0.40564 0.23112 0.0612 Uiso 1 8 calc R . .
H17 H 0.64899 0.36127 0.187 0.0636 Uiso 1 8 calc R . .
H20 H 0.6616 0.24317 0.09114 0.0658 Uiso 1 8 calc R . .
H22 H 0.57842 0.03462 -0.05971 0.0807 Uiso 1 8 calc R . .
H23 H 0.51006 0.0533 -0.0412 0.0775 Uiso 1 8 calc R . .
H26A H 0.38099 0.36289 -0.06117 0.1599 Uiso 1 8 calc R . .
H26B H 0.3225 0.35192 -0.11389 0.1599 Uiso 1 8 calc R . .
H26C H 0.35285 0.24816 -0.06958 0.1599 Uiso 1 8 calc R . .
H27A H 0.26121 0.36098 -0.08161 0.1491 Uiso 1 8 calc R . .
H27B H 0.27524 0.34548 -0.00541 0.1491 Uiso 1 8 calc R . .
H27C H 0.28217 0.2453 -0.04521 0.1491 Uiso 1 8 calc R . .
H28A H 0.3225 0.51919 -0.05347 0.1762 Uiso 1 8 calc R . .
H28B H 0.3763 0.50614 0.01178 0.1762 Uiso 1 8 calc R . .
H28C H 0.32673 0.50841 0.0183 0.1762 Uiso 1 8 calc R . .
H30A H 0.30069 -0.16199 0.1963 0.1087 Uiso 1 8 calc R . .
H30B H 0.27078 -0.05364 0.1577 0.1087 Uiso 1 8 calc R . .
H30C H 0.25319 -0.12191 0.2019 0.1087 Uiso 1 8 calc R . .
H31A H 0.25681 0.04489 0.26426 0.1040 Uiso 1 8 calc R . .
H31B H 0.27223 0.11213 0.21744 0.1040 Uiso 1 8 calc R . .
H31C H 0.30641 0.11897 0.2968 0.1040 Uiso 1 8 calc R . .
H32A H 0.35205 -0.15684 0.32314 0.1222 Uiso 1 8 calc R . .
H32B H 0.30207 -0.11873 0.32306 0.1222 Uiso 1 8 calc R . .
H32C H 0.35186 -0.04574 0.36028 0.1222 Uiso 1 8 calc R . .
H34A H 0.66447 0.5488 0.22183 0.0955 Uiso 1 8 calc R . .
H34B H 0.66836 0.62402 0.28117 0.0955 Uiso 1 8 calc R . .
H34C H 0.61584 0.61111 0.21384 0.0955 Uiso 1 8 calc R . .
H35A H 0.67563 0.34903 0.34057 0.0868 Uiso 1 8 calc R . .
H35B H 0.7056 0.46298 0.35737 0.0868 Uiso 1 8 calc R . .
H35C H 0.69948 0.38944 0.29621 0.0868 Uiso 1 8 calc R . .
H36A H 0.63486 0.56247 0.35195 0.0898 Uiso 1 8 calc R . .
H36B H 0.60278 0.45151 0.33533 0.0898 Uiso 1 8 calc R . .
H36C H 0.58035 0.55613 0.28738 0.0898 Uiso 1 8 calc R . .
H38A H 0.69516 -0.02373 0.05175 0.1302 Uiso 1 8 calc R . .
H38B H 0.71093 -0.0117 -0.00456 0.1302 Uiso 1 8 calc R . .
H38C H 0.65443 -0.0427 -0.02495 0.1302 Uiso 1 8 calc R . .
H39A H 0.728 0.15775 0.09375 0.0991 Uiso 1 8 calc R . .
H39B H 0.71073 0.2622 0.04515 0.0991 Uiso 1 8 calc R . .
H39C H 0.74459 0.16864 0.03818 0.0991 Uiso 1 8 calc R . .
H40A H 0.68184 0.14805 -0.08069 0.1313 Uiso 1 8 calc R . .
H40B H 0.64621 0.2385 -0.075 0.1313 Uiso 1 8 calc R . .
H40C H 0.62491 0.11821 -0.10282 0.1313 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 N1 1.383(2) yes . 2_655
N1 C1 1.398(3) yes . .
N1 C12 1.395(3) yes . .
N2 C13 1.380(3) yes . .
N2 C24 1.395(4) yes . .
C1 C2 1.399(4) yes . .
C1 C6 1.421(3) yes . .
C2 C3 1.392(3) yes . .
C2 C14 1.498(3) yes . .
C3 C4 1.402(3) yes . .
C4 C5 1.394(4) yes . .
C4 C25 1.535(3) yes . .
C5 C6 1.390(3) yes . .
C6 C7 1.451(4) yes . .
C7 C8 1.395(4) yes . .
C7 C12 1.404(3) yes . .
C8 C9 1.382(4) yes . .
C9 C10 1.400(3) yes . .
C9 C29 1.543(4) yes . .
C10 C11 1.385(4) yes . .
C11 C12 1.371(4) yes . .
C13 C14 1.396(4) yes . .
C13 C18 1.413(4) yes . .
C14 C15 1.392(3) yes . .
C15 C16 1.412(4) yes . .
C16 C17 1.395(4) yes . .
C16 C33 1.540(3) yes . .
C17 C18 1.382(3) yes . .
C18 C19 1.448(4) yes . .
C19 C20 1.400(4) yes . .
C19 C24 1.401(3) yes . .
C20 C21 1.373(4) yes . .
C21 C22 1.411(3) yes . .
C21 C37 1.547(5) yes . .
C22 C23 1.397(5) yes . .
C23 C24 1.396(4) yes . .
C25 C26 1.509(6) yes . .
C25 C27 1.500(4) yes . .
C25 C28 1.490(6) yes . .
C29 C30 1.502(4) yes . .
C29 C31 1.551(5) yes . .
C29 C32 1.516(5) yes . .
C33 C34 1.525(5) yes . .
C33 C35 1.535(3) yes . .
C33 C36 1.529(5) yes . .
C37 C38 1.521(5) yes . .
C37 C39 1.523(4) yes . .
C37 C40 1.509(5) yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 N1 C1 126.0(2) yes 2_655 . .
N1 N1 C12 123.07(18) yes 2_655 . .
C1 N1 C12 110.82(16) yes . . .
C13 N2 C24 109.2(2) yes . . .
N1 C1 C2 131.74(19) yes . . .
N1 C1 C6 106.8(2) yes . . .
C2 C1 C6 121.39(19) yes . . .
C1 C2 C3 115.8(2) yes . . .
C1 C2 C14 125.62(18) yes . . .
C3 C2 C14 118.5(2) yes . . .
C2 C3 C4 125.0(3) yes . . .
C3 C4 C5 117.3(2) yes . . .
C3 C4 C25 119.9(3) yes . . .
C5 C4 C25 122.7(2) yes . . .
C4 C5 C6 120.6(2) yes . . .
C1 C6 C5 119.8(2) yes . . .
C1 C6 C7 107.28(18) yes . . .
C5 C6 C7 132.9(2) yes . . .
C6 C7 C8 133.94(18) yes . . .
C6 C7 C12 107.6(2) yes . . .
C8 C7 C12 118.4(2) yes . . .
C7 C8 C9 120.83(19) yes . . .
C8 C9 C10 118.4(3) yes . . .
C8 C9 C29 119.57(19) yes . . .
C10 C9 C29 122.1(3) yes . . .
C9 C10 C11 122.5(3) yes . . .
C10 C11 C12 117.53(19) yes . . .
N1 C12 C7 107.5(2) yes . . .
N1 C12 C11 130.21(17) yes . . .
C7 C12 C11 122.3(2) yes . . .
N2 C13 C14 129.7(2) yes . . .
N2 C13 C18 108.8(2) yes . . .
C14 C13 C18 121.5(2) yes . . .
C2 C14 C13 118.86(19) yes . . .
C2 C14 C15 124.0(3) yes . . .
C13 C14 C15 116.9(2) yes . . .
C14 C15 C16 123.2(3) yes . . .
C15 C16 C17 117.8(2) yes . . .
C15 C16 C33 123.3(3) yes . . .
C17 C16 C33 118.9(2) yes . . .
C16 C17 C18 120.9(2) yes . . .
C13 C18 C17 119.6(3) yes . . .
C13 C18 C19 106.39(19) yes . . .
C17 C18 C19 134.0(3) yes . . .
C18 C19 C20 133.3(2) yes . . .
C18 C19 C24 107.2(2) yes . . .
C20 C19 C24 119.5(3) yes . . .
C19 C20 C21 121.0(2) yes . . .
C20 C21 C22 118.3(3) yes . . .
C20 C21 C37 122.3(2) yes . . .
C22 C21 C37 119.4(3) yes . . .
C21 C22 C23 122.7(3) yes . . .
C22 C23 C24 117.2(2) yes . . .
N2 C24 C19 108.5(2) yes . . .
N2 C24 C23 130.3(2) yes . . .
C19 C24 C23 121.3(3) yes . . .
C4 C25 C26 108.6(3) yes . . .
C4 C25 C27 111.7(3) yes . . .
C4 C25 C28 109.0(2) yes . . .
C26 C25 C27 107.6(3) yes . . .
C26 C25 C28 109.2(4) yes . . .
C27 C25 C28 110.7(3) yes . . .
C9 C29 C30 111.1(3) yes . . .
C9 C29 C31 107.9(3) yes . . .
C9 C29 C32 112.7(2) yes . . .
C30 C29 C31 107.5(2) yes . . .
C30 C29 C32 110.5(3) yes . . .
C31 C29 C32 107.0(3) yes . . .
C16 C33 C34 110.2(2) yes . . .
C16 C33 C35 109.2(2) yes . . .
C16 C33 C36 111.9(2) yes . . .
C34 C33 C35 108.6(2) yes . . .
C34 C33 C36 108.7(3) yes . . .
C35 C33 C36 108.2(2) yes . . .
C21 C37 C38 108.3(3) yes . . .
C21 C37 C39 112.0(3) yes . . .
C21 C37 C40 109.9(2) yes . . .
C38 C37 C39 106.8(2) yes . . .
C38 C37 C40 110.0(3) yes . . .
C39 C37 C40 109.8(3) yes . . .



#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.




_vrf_CHEMW03_PP-2-130-U          
;
PROBLEM:The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.95 <> 1.05
RESPONSE: This structure was treated via PLATON's SQUEEZE procedure.
4 hexane molecules per unit cell that were omitted from the model were included
in the formula for claculation of the intensive properties.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.005 610 76 ' '
2 0.500 0.500 0.721 610 76 ' '
_platon_squeeze_details          
;                          
The cell contains 4 hexane molecules which have been 
treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON.
;
#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        tetracarbazole
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3-hexane'
