# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ming7cult
_database_code_depnum_ccdc_archive 'CCDC 1061949'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_audit_creation_date             2014-09-15
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H56 N4'
_chemical_formula_sum            'C42 H56 N4'
_chemical_formula_weight         616.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ph4 N4 Et8 C2'
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'


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9822(9)
_cell_length_b                   17.3332(9)
_cell_length_c                   19.1196(8)
_cell_angle_alpha                88.643(4)
_cell_angle_beta                 86.828(5)
_cell_angle_gamma                81.890(5)
_cell_volume                     3597.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      75.4220
_cell_measurement_theta_min      4.0730
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow

_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20202
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.07
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9866
_diffrn_measured_fraction_theta_max 0.9514
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   48.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -75.00   25.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega -115.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -30.0000 103

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -120.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega   33.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   99.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
  8 omega  102.00  156.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   96.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 81

#__ type_ start__ end____ width___ exp.time_
 10 omega   41.00   89.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 48

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  137.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
 12 omega   83.00  165.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 13 omega   32.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega  106.00  172.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000    0.0000 66
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1006325000
_diffrn_orient_matrix_UB_12      0.0528509000
_diffrn_orient_matrix_UB_13      0.0053081000
_diffrn_orient_matrix_UB_21      0.0981454000
_diffrn_orient_matrix_UB_22      -0.0725785000
_diffrn_orient_matrix_UB_23      0.0042682000
_diffrn_orient_matrix_UB_31      0.0193305000
_diffrn_orient_matrix_UB_32      0.0010832000
_diffrn_orient_matrix_UB_33      -0.0804212000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8250
_reflns_number_total             12722
_reflns_odcompleteness_completeness 98.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 calc 
 [0.00000+1.00000exp(0.63(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0120P)²+0.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0936
_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. 
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.92212(17) 0.68020(10) 0.45414(9) 0.0232(4) Uani 1 1 d . . .
N2 N 0.78008(17) 0.62574(10) 0.05026(9) 0.0233(4) Uani 1 1 d . . .
N3 N 0.20924(16) 1.10090(10) 0.09516(8) 0.0213(4) Uani 1 1 d . . .
N4 N 0.48335(17) 1.19865(10) 0.41045(8) 0.0205(4) Uani 1 1 d . . .
C1 C 0.63823(19) 0.90401(11) 0.28047(10) 0.0169(4) Uani 1 1 d . . .
C2 C 0.59412(19) 0.89080(11) 0.21734(10) 0.0167(4) Uani 1 1 d . . .
C11 C 0.71673(19) 0.84394(11) 0.32168(9) 0.0160(4) Uani 1 1 d . . .
C12 C 0.81123(19) 0.86393(11) 0.36062(9) 0.0180(4) Uani 1 1 d . . .
H12 H 0.8283 0.9162 0.3585 0.022 Uiso 1 1 calc R . .
C13 C 0.88111(19) 0.80990(11) 0.40228(10) 0.0181(4) Uani 1 1 d . . .
H13 H 0.9471 0.8255 0.4261 0.022 Uiso 1 1 calc R . .
C14 C 0.85620(19) 0.73251(11) 0.40988(10) 0.0171(4) Uani 1 1 d . . .
C15 C 0.76137(19) 0.71204(11) 0.37034(10) 0.0178(4) Uani 1 1 d . . .
H15 H 0.7426 0.6602 0.3731 0.021 Uiso 1 1 calc R . .
C16 C 0.69493(19) 0.76631(11) 0.32744(9) 0.0173(4) Uani 1 1 d . . .
H16 H 0.6324 0.7502 0.3010 0.021 Uiso 1 1 calc R . .
C17 C 0.9058(2) 0.59872(11) 0.45752(11) 0.0230(4) Uani 1 1 d . . .
H17C H 0.9856 0.5671 0.4673 0.028 Uiso 1 1 calc R . .
H17D H 0.8817 0.5833 0.4113 0.028 Uiso 1 1 calc R . .
C18 C 0.8089(2) 0.58031(13) 0.51335(12) 0.0311(5) Uani 1 1 d . . .
H18D H 0.7285 0.6087 0.5023 0.047 Uiso 1 1 calc R . .
H18E H 0.8313 0.5962 0.5592 0.047 Uiso 1 1 calc R . .
H18F H 0.8048 0.5242 0.5144 0.047 Uiso 1 1 calc R . .
C19 C 1.0044(2) 0.70427(12) 0.50390(10) 0.0237(5) Uani 1 1 d . . .
H19C H 0.9985 0.6727 0.5475 0.028 Uiso 1 1 calc R . .
H19D H 0.9770 0.7595 0.5158 0.028 Uiso 1 1 calc R . .
C20 C 1.1379(2) 0.69544(15) 0.47642(13) 0.0379(6) Uani 1 1 d . . .
H20D H 1.1457 0.7299 0.4355 0.057 Uiso 1 1 calc R . .
H20E H 1.1649 0.6413 0.4629 0.057 Uiso 1 1 calc R . .
H20F H 1.1894 0.7094 0.5131 0.057 Uiso 1 1 calc R . .
C21 C 0.64216(19) 0.82180(11) 0.17419(9) 0.0168(4) Uani 1 1 d . . .
C22 C 0.76851(19) 0.79652(11) 0.16443(9) 0.0179(4) Uani 1 1 d . . .
H22 H 0.8245 0.8238 0.1866 0.021 Uiso 1 1 calc R . .
C23 C 0.81473(19) 0.73305(11) 0.12358(10) 0.0187(4) Uani 1 1 d . . .
H23 H 0.9013 0.7183 0.1179 0.022 Uiso 1 1 calc R . .
C24 C 0.7354(2) 0.68984(11) 0.09014(9) 0.0183(4) Uani 1 1 d . . .
C25 C 0.60838(19) 0.71552(11) 0.09999(10) 0.0192(4) Uani 1 1 d . . .
H25 H 0.5515 0.6880 0.0788 0.023 Uiso 1 1 calc R . .
C26 C 0.56470(19) 0.78010(11) 0.13993(10) 0.0183(4) Uani 1 1 d . . .
H26 H 0.4784 0.7966 0.1441 0.022 Uiso 1 1 calc R . .
C27 C 0.9100(2) 0.59518(12) 0.04550(11) 0.0240(5) Uani 1 1 d . . .
H27C H 0.9188 0.5382 0.0384 0.029 Uiso 1 1 calc R . .
H27D H 0.9459 0.6037 0.0906 0.029 Uiso 1 1 calc R . .
C28 C 0.9832(2) 0.63173(13) -0.01339(11) 0.0303(5) Uani 1 1 d . . .
H28D H 0.9551 0.6182 -0.0587 0.046 Uiso 1 1 calc R . .
H28E H 1.0710 0.6120 -0.0106 0.046 Uiso 1 1 calc R . .
H28F H 0.9707 0.6885 -0.0087 0.046 Uiso 1 1 calc R . .
C29 C 0.7038(2) 0.59027(12) 0.00438(11) 0.0276(5) Uani 1 1 d . . .
H29C H 0.7530 0.5740 -0.0390 0.033 Uiso 1 1 calc R . .
H29D H 0.6342 0.6297 -0.0088 0.033 Uiso 1 1 calc R . .
C30 C 0.6529(3) 0.52009(14) 0.03729(14) 0.0409(6) Uani 1 1 d . . .
H30D H 0.6123 0.4944 0.0019 0.061 Uiso 1 1 calc R . .
H30E H 0.5932 0.5372 0.0757 0.061 Uiso 1 1 calc R . .
H30F H 0.7205 0.4834 0.0555 0.061 Uiso 1 1 calc R . .
C31 C 0.60622(18) 0.98091(11) 0.31499(10) 0.0163(4) Uani 1 1 d . . .
C32 C 0.56487(19) 0.98643(11) 0.38546(10) 0.0185(4) Uani 1 1 d . . .
H32 H 0.5628 0.9398 0.4124 0.022 Uiso 1 1 calc R . .
C33 C 0.52704(19) 1.05693(11) 0.41728(10) 0.0179(4) Uani 1 1 d . . .
H33 H 0.4995 1.0577 0.4653 0.021 Uiso 1 1 calc R . .
C34 C 0.52846(18) 1.12792(11) 0.38003(10) 0.0167(4) Uani 1 1 d . . .
C35 C 0.57672(19) 1.12305(11) 0.31001(10) 0.0194(4) Uani 1 1 d . . .
H35 H 0.5842 1.1695 0.2837 0.023 Uiso 1 1 calc R . .
C36 C 0.61338(19) 1.05122(11) 0.27901(10) 0.0186(4) Uani 1 1 d . . .
H36 H 0.6444 1.0499 0.2316 0.022 Uiso 1 1 calc R . .
C37 C 0.4572(2) 1.20332(12) 0.48622(10) 0.0221(4) Uani 1 1 d . . .
H37C H 0.4017 1.1648 0.5004 0.027 Uiso 1 1 calc R . .
H37D H 0.4124 1.2557 0.4969 0.027 Uiso 1 1 calc R . .
C38 C 0.5696(2) 1.18897(12) 0.53047(10) 0.0265(5) Uani 1 1 d . . .
H38D H 0.6135 1.1366 0.5217 0.040 Uiso 1 1 calc R . .
H38E H 0.5432 1.1934 0.5802 0.040 Uiso 1 1 calc R . .
H38F H 0.6245 1.2277 0.5180 0.040 Uiso 1 1 calc R . .
C39 C 0.48541(19) 1.27137(11) 0.37139(10) 0.0205(4) Uani 1 1 d . . .
H39C H 0.4202 1.3109 0.3919 0.025 Uiso 1 1 calc R . .
H39D H 0.4654 1.2633 0.3225 0.025 Uiso 1 1 calc R . .
C40 C 0.6079(2) 1.30318(12) 0.37054(11) 0.0265(5) Uani 1 1 d . . .
H40D H 0.6058 1.3480 0.3382 0.040 Uiso 1 1 calc R . .
H40E H 0.6746 1.2625 0.3552 0.040 Uiso 1 1 calc R . .
H40F H 0.6222 1.3196 0.4178 0.040 Uiso 1 1 calc R . .
C41 C 0.49247(19) 0.94452(11) 0.18643(9) 0.0161(4) Uani 1 1 d . . .
C42 C 0.38654(19) 0.97636(11) 0.22564(9) 0.0179(4) Uani 1 1 d . . .
H42 H 0.3790 0.9632 0.2740 0.022 Uiso 1 1 calc R . .
C43 C 0.29253(19) 1.02624(11) 0.19657(10) 0.0198(4) Uani 1 1 d . . .
H43 H 0.2225 1.0464 0.2253 0.024 Uiso 1 1 calc R . .
C44 C 0.29863(19) 1.04795(11) 0.12466(10) 0.0179(4) Uani 1 1 d . . .
C45 C 0.40324(19) 1.01380(11) 0.08460(10) 0.0185(4) Uani 1 1 d . . .
H45 H 0.4102 1.0253 0.0358 0.022 Uiso 1 1 calc R . .
C46 C 0.49602(19) 0.96388(11) 0.11498(10) 0.0185(4) Uani 1 1 d . . .
H46 H 0.5648 0.9419 0.0861 0.022 Uiso 1 1 calc R . .
C47 C 0.0992(2) 1.13326(12) 0.13667(11) 0.0238(5) Uani 1 1 d . . .
H47C H 0.0634 1.1828 0.1143 0.029 Uiso 1 1 calc R . .
H47D H 0.1237 1.1456 0.1837 0.029 Uiso 1 1 calc R . .
C48 C 0.0001(2) 1.07992(15) 0.14529(12) 0.0353(5) Uani 1 1 d . . .
H48D H -0.0330 1.0730 0.0997 0.053 Uiso 1 1 calc R . .
H48E H -0.0663 1.1033 0.1778 0.053 Uiso 1 1 calc R . .
H48F H 0.0360 1.0292 0.1640 0.053 Uiso 1 1 calc R . .
C49 C 0.2102(2) 1.11404(12) 0.01929(10) 0.0223(4) Uani 1 1 d . . .
H49C H 0.2931 1.1249 0.0027 0.027 Uiso 1 1 calc R . .
H49D H 0.1510 1.1611 0.0092 0.027 Uiso 1 1 calc R . .
C50 C 0.1777(2) 1.04654(13) -0.02237(11) 0.0273(5) Uani 1 1 d . . .
H50D H 0.1851 1.0589 -0.0726 0.041 Uiso 1 1 calc R . .
H50E H 0.0929 1.0381 -0.0094 0.041 Uiso 1 1 calc R . .
H50F H 0.2342 0.9992 -0.0120 0.041 Uiso 1 1 calc R . .
N1A N 0.07621(17) 0.09269(10) 0.35374(9) 0.0240(4) Uani 1 1 d . . .
N2A N 0.57952(16) 0.24418(10) 0.15345(8) 0.0207(4) Uani 1 1 d . . .
N3A N 0.12806(17) 0.77359(10) 0.18622(9) 0.0226(4) Uani 1 1 d . . .
N4A N -0.45260(17) 0.57196(10) 0.31154(9) 0.0227(4) Uani 1 1 d . . .
C1A C 0.03843(19) 0.41204(11) 0.26160(10) 0.0182(4) Uani 1 1 d . . .
C2A C 0.13284(19) 0.44416(11) 0.22793(9) 0.0179(4) Uani 1 1 d . . .
C11A C 0.05110(19) 0.32957(11) 0.28686(9) 0.0179(4) Uani 1 1 d . . .
C12A C -0.04597(19) 0.28573(11) 0.28171(9) 0.0187(4) Uani 1 1 d . . .
H12A H -0.1195 0.3097 0.2618 0.022 Uiso 1 1 calc R . .
C13A C -0.03905(19) 0.20935(11) 0.30438(10) 0.0194(4) Uani 1 1 d . . .
H13A H -0.1079 0.1824 0.3003 0.023 Uiso 1 1 calc R . .
C14A C 0.06787(19) 0.17046(11) 0.33342(10) 0.0179(4) Uani 1 1 d . . .
C15A C 0.16543(19) 0.21427(11) 0.34025(10) 0.0187(4) Uani 1 1 d . . .
H15A H 0.2386 0.1906 0.3607 0.022 Uiso 1 1 calc R . .
C16A C 0.15612(19) 0.29109(11) 0.31756(9) 0.0182(4) Uani 1 1 d . . .
H16A H 0.2236 0.3188 0.3230 0.022 Uiso 1 1 calc R . .
C17A C -0.0370(2) 0.05755(12) 0.36620(12) 0.0278(5) Uani 1 1 d . . .
H17A H -0.0141 0.0016 0.3777 0.033 Uiso 1 1 calc R . .
H17B H -0.0809 0.0609 0.3221 0.033 Uiso 1 1 calc R . .
C18A C -0.1254(2) 0.09395(13) 0.42419(12) 0.0346(6) Uani 1 1 d . . .
H18A H -0.1467 0.1499 0.4145 0.052 Uiso 1 1 calc R . .
H18B H -0.0862 0.0863 0.4691 0.052 Uiso 1 1 calc R . .
H18C H -0.2004 0.0691 0.4264 0.052 Uiso 1 1 calc R . .
C19A C 0.1884(2) 0.05188(12) 0.38227(11) 0.0245(5) Uani 1 1 d . . .
H19A H 0.2604 0.0693 0.3562 0.029 Uiso 1 1 calc R . .
H19B H 0.1917 -0.0047 0.3745 0.029 Uiso 1 1 calc R . .
C20A C 0.1986(2) 0.06480(13) 0.45992(11) 0.0304(5) Uani 1 1 d . . .
H20A H 0.2047 0.1198 0.4676 0.046 Uiso 1 1 calc R . .
H20B H 0.2723 0.0323 0.4763 0.046 Uiso 1 1 calc R . .
H20C H 0.1254 0.0506 0.4860 0.046 Uiso 1 1 calc R . .
C21A C 0.24838(19) 0.39526(11) 0.20252(9) 0.0176(4) Uani 1 1 d . . .
C22A C 0.24876(19) 0.32338(11) 0.17011(9) 0.0182(4) Uani 1 1 d . . .
H22A H 0.1722 0.3076 0.1601 0.022 Uiso 1 1 calc R . .
C23A C 0.35555(19) 0.27494(11) 0.15232(10) 0.0191(4) Uani 1 1 d . . .
H23A H 0.3509 0.2267 0.1307 0.023 Uiso 1 1 calc R . .
C24A C 0.47192(19) 0.29539(11) 0.16551(9) 0.0180(4) Uani 1 1 d . . .
C25A C 0.47321(19) 0.37018(12) 0.19309(10) 0.0194(4) Uani 1 1 d . . .
H25A H 0.5496 0.3883 0.1991 0.023 Uiso 1 1 calc R . .
C26A C 0.3640(2) 0.41728(11) 0.21148(10) 0.0202(4) Uani 1 1 d . . .
H26A H 0.3679 0.4667 0.2310 0.024 Uiso 1 1 calc R . .
C27A C 0.5786(2) 0.17230(12) 0.11540(10) 0.0232(4) Uani 1 1 d . . .
H27A H 0.5119 0.1448 0.1364 0.028 Uiso 1 1 calc R . .
H27B H 0.6577 0.1382 0.1215 0.028 Uiso 1 1 calc R . .
C28A C 0.5600(2) 0.18465(13) 0.03705(11) 0.0285(5) Uani 1 1 d . . .
H28A H 0.5659 0.1340 0.0145 0.043 Uiso 1 1 calc R . .
H28B H 0.6237 0.2136 0.0161 0.043 Uiso 1 1 calc R . .
H28C H 0.4786 0.2143 0.0304 0.043 Uiso 1 1 calc R . .
C29A C 0.6976(2) 0.26387(12) 0.17160(11) 0.0241(5) Uani 1 1 d . . .
H29A H 0.7512 0.2153 0.1843 0.029 Uiso 1 1 calc R . .
H29B H 0.6849 0.2971 0.2135 0.029 Uiso 1 1 calc R . .
C30A C 0.7637(3) 0.30603(16) 0.11374(12) 0.0415(6) Uani 1 1 d . . .
H30A H 0.7864 0.2711 0.0742 0.062 Uiso 1 1 calc R . .
H30B H 0.8382 0.3220 0.1315 0.062 Uiso 1 1 calc R . .
H30C H 0.7092 0.3522 0.0983 0.062 Uiso 1 1 calc R . .
C31A C -0.08758(19) 0.45542(11) 0.27461(10) 0.0184(4) Uani 1 1 d . . .
C32A C -0.15321(19) 0.44984(11) 0.33879(10) 0.0190(4) Uani 1 1 d . . .
H32A H -0.1148 0.4192 0.3754 0.023 Uiso 1 1 calc R . .
C33A C -0.27198(19) 0.48731(11) 0.35105(10) 0.0199(4) Uani 1 1 d . . .
H33A H -0.3125 0.4824 0.3958 0.024 Uiso 1 1 calc R . .
C34A C -0.3342(2) 0.53277(11) 0.29821(10) 0.0196(4) Uani 1 1 d . . .
C35A C -0.26931(19) 0.53747(11) 0.23280(10) 0.0205(4) Uani 1 1 d . . .
H35A H -0.3079 0.5669 0.1955 0.025 Uiso 1 1 calc R . .
C36A C -0.14986(19) 0.49967(12) 0.22219(10) 0.0206(4) Uani 1 1 d . . .
H36A H -0.1088 0.5040 0.1775 0.025 Uiso 1 1 calc R . .
C37A C -0.5342(2) 0.54023(12) 0.36443(11) 0.0262(5) Uani 1 1 d . . .
H37A H -0.5041 0.4843 0.3721 0.031 Uiso 1 1 calc R . .
H37B H -0.6177 0.5443 0.3464 0.031 Uiso 1 1 calc R . .
C38A C -0.5429(2) 0.58146(13) 0.43447(11) 0.0310(5) Uani 1 1 d . . .
H38A H -0.5721 0.6370 0.4274 0.047 Uiso 1 1 calc R . .
H38B H -0.4614 0.5752 0.4541 0.047 Uiso 1 1 calc R . .
H38C H -0.6007 0.5586 0.4669 0.047 Uiso 1 1 calc R . .
C39A C -0.5102(2) 0.62237(12) 0.25681(11) 0.0254(5) Uani 1 1 d . . .
H39A H -0.5488 0.5903 0.2246 0.030 Uiso 1 1 calc R . .
H39B H -0.4458 0.6464 0.2294 0.030 Uiso 1 1 calc R . .
C40A C -0.6074(2) 0.68651(13) 0.28587(12) 0.0305(5) Uani 1 1 d . . .
H40A H -0.6385 0.7209 0.2475 0.046 Uiso 1 1 calc R . .
H40B H -0.5708 0.7168 0.3197 0.046 Uiso 1 1 calc R . .
H40C H -0.6754 0.6632 0.3092 0.046 Uiso 1 1 calc R . .
C41A C 0.12870(19) 0.52994(11) 0.21658(10) 0.0187(4) Uani 1 1 d . . .
C42A C 0.0786(2) 0.58385(12) 0.26765(10) 0.0204(4) Uani 1 1 d . . .
H42A H 0.0445 0.5651 0.3104 0.024 Uiso 1 1 calc R . .
C43A C 0.07712(19) 0.66316(11) 0.25787(10) 0.0196(4) Uani 1 1 d . . .
H43A H 0.0416 0.6974 0.2939 0.024 Uiso 1 1 calc R . .
C44A C 0.12717(19) 0.69463(11) 0.19564(10) 0.0181(4) Uani 1 1 d . . .
C45A C 0.17830(19) 0.64047(11) 0.14420(10) 0.0200(4) Uani 1 1 d . . .
H45A H 0.2127 0.6587 0.1013 0.024 Uiso 1 1 calc R . .
C46A C 0.17903(19) 0.56116(12) 0.15541(10) 0.0198(4) Uani 1 1 d . . .
H46A H 0.2154 0.5265 0.1199 0.024 Uiso 1 1 calc R . .
C47A C 0.0677(2) 0.82946(12) 0.23748(11) 0.0243(5) Uani 1 1 d . . .
H47A H -0.0060 0.8094 0.2589 0.029 Uiso 1 1 calc R . .
H47B H 0.0395 0.8792 0.2130 0.029 Uiso 1 1 calc R . .
C48A C 0.1506(2) 0.84537(14) 0.29556(12) 0.0336(5) Uani 1 1 d . . .
H48A H 0.2230 0.8664 0.2749 0.050 Uiso 1 1 calc R . .
H48B H 0.1772 0.7967 0.3210 0.050 Uiso 1 1 calc R . .
H48C H 0.1049 0.8833 0.3280 0.050 Uiso 1 1 calc R . .
C49A C 0.1971(2) 0.80581(12) 0.12825(11) 0.0229(4) Uani 1 1 d . . .
H49A H 0.2678 0.7667 0.1134 0.028 Uiso 1 1 calc R . .
H49B H 0.2304 0.8521 0.1445 0.028 Uiso 1 1 calc R . .
C50A C 0.1196(2) 0.82939(14) 0.06526(12) 0.0342(5) Uani 1 1 d . . .
H50A H 0.1690 0.8540 0.0293 0.051 Uiso 1 1 calc R . .
H50B H 0.0473 0.8663 0.0800 0.051 Uiso 1 1 calc R . .
H50C H 0.0928 0.7830 0.0461 0.051 Uiso 1 1 calc R . .


_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 C14 1.381(2) . ?
N1 C17 1.448(3) . ?
N1 C19 1.455(3) . ?
N2 C24 1.379(3) . ?
N2 C27 1.449(3) . ?
N2 C29 1.450(3) . ?
N3 C44 1.381(3) . ?
N3 C47 1.459(3) . ?
N3 C49 1.463(2) . ?
N4 C34 1.385(3) . ?
N4 C37 1.463(2) . ?
N4 C39 1.452(2) . ?
C1 C2 1.361(3) . ?
C1 C11 1.494(3) . ?
C1 C31 1.490(3) . ?
C2 C21 1.487(3) . ?
C2 C41 1.489(3) . ?
C11 C12 1.397(3) . ?
C11 C16 1.400(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.409(3) . ?
C14 C15 1.409(3) . ?
C15 C16 1.388(3) . ?
C17 C18 1.526(3) . ?
C19 C20 1.519(3) . ?
C21 C22 1.399(3) . ?
C21 C26 1.390(3) . ?
C22 C23 1.385(3) . ?
C23 C24 1.413(3) . ?
C24 C25 1.407(3) . ?
C25 C26 1.384(3) . ?
C27 C28 1.525(3) . ?
C29 C30 1.518(3) . ?
C31 C32 1.399(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.409(3) . ?
C34 C35 1.412(3) . ?
C35 C36 1.390(3) . ?
C37 C38 1.523(3) . ?
C39 C40 1.523(3) . ?
C41 C42 1.401(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.382(3) . ?
C43 C44 1.417(3) . ?
C44 C45 1.410(3) . ?
C45 C46 1.385(3) . ?
C47 C48 1.524(3) . ?
C49 C50 1.524(3) . ?
N1A C14A 1.386(3) . ?
N1A C17A 1.466(3) . ?
N1A C19A 1.458(3) . ?
N2A C24A 1.386(3) . ?
N2A C27A 1.459(3) . ?
N2A C29A 1.449(3) . ?
N3A C44A 1.378(3) . ?
N3A C47A 1.459(3) . ?
N3A C49A 1.454(3) . ?
N4A C34A 1.393(3) . ?
N4A C37A 1.463(3) . ?
N4A C39A 1.460(2) . ?
C1A C2A 1.368(3) . ?
C1A C11A 1.488(3) . ?
C1A C31A 1.490(3) . ?
C2A C21A 1.487(3) . ?
C2A C41A 1.492(3) . ?
C11A C12A 1.403(3) . ?
C11A C16A 1.400(3) . ?
C12A C13A 1.376(3) . ?
C13A C14A 1.404(3) . ?
C14A C15A 1.411(3) . ?
C15A C16A 1.382(3) . ?
C17A C18A 1.520(3) . ?
C19A C20A 1.519(3) . ?
C21A C22A 1.404(3) . ?
C21A C26A 1.397(3) . ?
C22A C23A 1.374(3) . ?
C23A C24A 1.411(3) . ?
C24A C25A 1.413(3) . ?
C25A C26A 1.386(3) . ?
C27A C28A 1.529(3) . ?
C29A C30A 1.519(3) . ?
C31A C32A 1.397(3) . ?
C31A C36A 1.397(3) . ?
C32A C33A 1.383(3) . ?
C33A C34A 1.412(3) . ?
C34A C35A 1.411(3) . ?
C35A C36A 1.388(3) . ?
C37A C38A 1.525(3) . ?
C39A C40A 1.521(3) . ?
C41A C42A 1.403(3) . ?
C41A C46A 1.396(3) . ?
C42A C43A 1.381(3) . ?
C43A C44A 1.413(3) . ?
C44A C45A 1.413(3) . ?
C45A C46A 1.385(3) . ?
C47A C48A 1.528(3) . ?
C49A C50A 1.528(3) . ?

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
C14 N1 C17 121.63(17) . . ?
C14 N1 C19 122.38(17) . . ?
C17 N1 C19 115.82(16) . . ?
C24 N2 C27 121.61(17) . . ?
C24 N2 C29 122.54(18) . . ?
C27 N2 C29 115.48(17) . . ?
C44 N3 C47 120.54(17) . . ?
C44 N3 C49 120.69(17) . . ?
C47 N3 C49 117.68(16) . . ?
C34 N4 C37 120.33(16) . . ?
C34 N4 C39 120.89(17) . . ?
C39 N4 C37 117.52(16) . . ?
C2 C1 C11 124.10(18) . . ?
C2 C1 C31 121.09(18) . . ?
C31 C1 C11 114.77(16) . . ?
C1 C2 C21 123.07(18) . . ?
C1 C2 C41 122.22(18) . . ?
C21 C2 C41 114.70(16) . . ?
C12 C11 C1 121.15(17) . . ?
C12 C11 C16 116.34(17) . . ?
C16 C11 C1 122.37(18) . . ?
C13 C12 C11 122.16(18) . . ?
C12 C13 C14 121.35(18) . . ?
N1 C14 C13 120.99(18) . . ?
N1 C14 C15 122.46(18) . . ?
C13 C14 C15 116.55(17) . . ?
C16 C15 C14 121.17(18) . . ?
C15 C16 C11 122.34(18) . . ?
N1 C17 C18 113.46(18) . . ?
N1 C19 C20 113.21(18) . . ?
C22 C21 C2 121.57(18) . . ?
C26 C21 C2 122.10(19) . . ?
C26 C21 C22 116.31(18) . . ?
C23 C22 C21 122.24(19) . . ?
C22 C23 C24 121.18(19) . . ?
N2 C24 C23 121.80(19) . . ?
N2 C24 C25 121.79(18) . . ?
C25 C24 C23 116.41(17) . . ?
C26 C25 C24 121.25(18) . . ?
C25 C26 C21 122.6(2) . . ?
N2 C27 C28 114.09(17) . . ?
N2 C29 C30 113.29(18) . . ?
C32 C31 C1 121.46(17) . . ?
C36 C31 C1 122.30(17) . . ?
C36 C31 C32 116.23(18) . . ?
C33 C32 C31 122.48(18) . . ?
C32 C33 C34 121.29(18) . . ?
N4 C34 C33 121.52(18) . . ?
N4 C34 C35 121.91(18) . . ?
C33 C34 C35 116.57(18) . . ?
C36 C35 C34 120.89(18) . . ?
C35 C36 C31 122.35(18) . . ?
N4 C37 C38 115.34(19) . . ?
N4 C39 C40 114.37(17) . . ?
C42 C41 C2 122.82(17) . . ?
C46 C41 C2 121.15(18) . . ?
C46 C41 C42 116.00(17) . . ?
C43 C42 C41 122.49(18) . . ?
C42 C43 C44 121.27(19) . . ?
N3 C44 C43 122.42(19) . . ?
N3 C44 C45 121.28(17) . . ?
C45 C44 C43 116.28(17) . . ?
C46 C45 C44 121.27(17) . . ?
C45 C46 C41 122.61(19) . . ?
N3 C47 C48 114.57(18) . . ?
N3 C49 C50 114.83(17) . . ?
C14A N1A C17A 119.15(18) . . ?
C14A N1A C19A 120.99(18) . . ?
C19A N1A C17A 117.48(17) . . ?
C24A N2A C27A 120.62(17) . . ?
C24A N2A C29A 121.23(17) . . ?
C29A N2A C27A 117.85(17) . . ?
C44A N3A C47A 121.51(18) . . ?
C44A N3A C49A 122.37(18) . . ?
C49A N3A C47A 115.93(16) . . ?
C34A N4A C37A 119.13(17) . . ?
C34A N4A C39A 118.91(18) . . ?
C39A N4A C37A 117.37(18) . . ?
C2A C1A C11A 123.03(19) . . ?
C2A C1A C31A 123.32(18) . . ?
C11A C1A C31A 113.62(18) . . ?
C1A C2A C21A 121.57(18) . . ?
C1A C2A C41A 122.54(19) . . ?
C21A C2A C41A 115.85(18) . . ?
C12A C11A C1A 120.39(18) . . ?
C16A C11A C1A 123.83(18) . . ?
C16A C11A C12A 115.77(18) . . ?
C13A C12A C11A 122.69(18) . . ?
C12A C13A C14A 121.22(19) . . ?
N1A C14A C13A 121.06(19) . . ?
N1A C14A C15A 122.20(18) . . ?
C13A C14A C15A 116.74(18) . . ?
C16A C15A C14A 121.02(18) . . ?
C15A C16A C11A 122.52(19) . . ?
N1A C17A C18A 115.47(18) . . ?
N1A C19A C20A 113.97(19) . . ?
C22A C21A C2A 122.50(18) . . ?
C26A C21A C2A 121.68(18) . . ?
C26A C21A C22A 115.80(19) . . ?
C23A C22A C21A 122.53(19) . . ?
C22A C23A C24A 121.31(18) . . ?
N2A C24A C23A 121.77(18) . . ?
N2A C24A C25A 121.55(18) . . ?
C23A C24A C25A 116.67(19) . . ?
C26A C25A C24A 120.55(19) . . ?
C25A C26A C21A 122.85(18) . . ?
N2A C27A C28A 114.07(17) . . ?
N2A C29A C30A 114.36(18) . . ?
C32A C31A C1A 121.59(17) . . ?
C32A C31A C36A 116.20(19) . . ?
C36A C31A C1A 122.09(18) . . ?
C33A C32A C31A 122.48(18) . . ?
C32A C33A C34A 121.19(19) . . ?
N4A C34A C33A 120.82(19) . . ?
N4A C34A C35A 122.51(18) . . ?
C35A C34A C33A 116.66(19) . . ?
C36A C35A C34A 120.86(18) . . ?
C35A C36A C31A 122.60(19) . . ?
N4A C37A C38A 113.55(18) . . ?
N4A C39A C40A 112.80(18) . . ?
C42A C41A C2A 122.17(18) . . ?
C46A C41A C2A 121.81(18) . . ?
C46A C41A C42A 115.97(18) . . ?
C43A C42A C41A 122.28(19) . . ?
C42A C43A C44A 121.61(19) . . ?
N3A C44A C43A 121.81(18) . . ?
N3A C44A C45A 121.90(19) . . ?
C43A C44A C45A 116.28(18) . . ?
C46A C45A C44A 120.98(19) . . ?
C45A C46A C41A 122.87(19) . . ?
N3A C47A C48A 113.55(18) . . ?
N3A C49A C50A 113.03(18) . . ?

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
N1 C14 C15 C16 178.61(19) . . . . ?
N2 C24 C25 C26 -179.77(18) . . . . ?
N3 C44 C45 C46 176.55(19) . . . . ?
N4 C34 C35 C36 -175.38(19) . . . . ?
C1 C2 C21 C22 -43.9(3) . . . . ?
C1 C2 C21 C26 137.8(2) . . . . ?
C1 C2 C41 C42 -43.6(3) . . . . ?
C1 C2 C41 C46 138.7(2) . . . . ?
C1 C11 C12 C13 176.50(19) . . . . ?
C1 C11 C16 C15 -174.54(18) . . . . ?
C1 C31 C32 C33 -175.63(19) . . . . ?
C1 C31 C36 C35 176.14(19) . . . . ?
C2 C1 C11 C12 144.0(2) . . . . ?
C2 C1 C11 C16 -40.5(3) . . . . ?
C2 C1 C31 C32 131.6(2) . . . . ?
C2 C1 C31 C36 -47.2(3) . . . . ?
C2 C21 C22 C23 -179.05(18) . . . . ?
C2 C21 C26 C25 -179.59(18) . . . . ?
C2 C41 C42 C43 179.97(19) . . . . ?
C2 C41 C46 C45 -179.81(19) . . . . ?
C11 C1 C2 C21 -15.0(3) . . . . ?
C11 C1 C2 C41 164.43(19) . . . . ?
C11 C1 C31 C32 -46.3(3) . . . . ?
C11 C1 C31 C36 134.9(2) . . . . ?
C11 C12 C13 C14 -3.0(3) . . . . ?
C12 C11 C16 C15 1.2(3) . . . . ?
C12 C13 C14 N1 -176.73(19) . . . . ?
C12 C13 C14 C15 3.2(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 N1 C17 C18 -91.7(2) . . . . ?
C14 N1 C19 C20 -95.8(2) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C17 N1 C14 C13 -174.01(19) . . . . ?
C17 N1 C14 C15 6.1(3) . . . . ?
C17 N1 C19 C20 88.8(2) . . . . ?
C19 N1 C14 C13 11.0(3) . . . . ?
C19 N1 C14 C15 -168.9(2) . . . . ?
C19 N1 C17 C18 83.6(2) . . . . ?
C21 C2 C41 C42 135.8(2) . . . . ?
C21 C2 C41 C46 -41.8(3) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C22 C23 C24 N2 -178.90(18) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 N2 C27 C28 -89.0(2) . . . . ?
C24 N2 C29 C30 -97.2(2) . . . . ?
C24 C25 C26 C21 -2.0(3) . . . . ?
C26 C21 C22 C23 -0.6(3) . . . . ?
C27 N2 C24 C23 5.5(3) . . . . ?
C27 N2 C24 C25 -174.21(18) . . . . ?
C27 N2 C29 C30 89.7(2) . . . . ?
C29 N2 C24 C23 -167.22(18) . . . . ?
C29 N2 C24 C25 13.1(3) . . . . ?
C29 N2 C27 C28 84.2(2) . . . . ?
C31 C1 C2 C21 167.38(19) . . . . ?
C31 C1 C2 C41 -13.2(3) . . . . ?
C31 C1 C11 C12 -38.3(3) . . . . ?
C31 C1 C11 C16 137.3(2) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C31 C36 C35 -2.7(3) . . . . ?
C32 C33 C34 N4 175.88(19) . . . . ?
C32 C33 C34 C35 -3.4(3) . . . . ?
C33 C34 C35 C36 3.8(3) . . . . ?
C34 N4 C37 C38 68.2(3) . . . . ?
C34 N4 C39 C40 -83.0(2) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C36 C31 C32 C33 3.2(3) . . . . ?
C37 N4 C34 C33 13.1(3) . . . . ?
C37 N4 C34 C35 -167.68(19) . . . . ?
C37 N4 C39 C40 84.3(2) . . . . ?
C39 N4 C34 C33 -179.99(18) . . . . ?
C39 N4 C34 C35 -0.8(3) . . . . ?
C39 N4 C37 C38 -99.1(2) . . . . ?
C41 C2 C21 C22 136.65(19) . . . . ?
C41 C2 C21 C26 -41.7(3) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C41 C46 C45 2.4(3) . . . . ?
C42 C43 C44 N3 -176.42(19) . . . . ?
C42 C43 C44 C45 2.1(3) . . . . ?
C43 C44 C45 C46 -2.0(3) . . . . ?
C44 N3 C47 C48 -79.9(2) . . . . ?
C44 N3 C49 C50 70.2(3) . . . . ?
C44 C45 C46 C41 -0.3(3) . . . . ?
C46 C41 C42 C43 -2.3(3) . . . . ?
C47 N3 C44 C43 -4.0(3) . . . . ?
C47 N3 C44 C45 177.51(19) . . . . ?
C47 N3 C49 C50 -98.0(2) . . . . ?
C49 N3 C44 C43 -171.84(19) . . . . ?
C49 N3 C44 C45 9.7(3) . . . . ?
C49 N3 C47 C48 88.3(2) . . . . ?
N1A C14A C15A C16A 177.97(19) . . . . ?
N2A C24A C25A C26A -173.31(18) . . . . ?
N3A C44A C45A C46A 178.47(19) . . . . ?
N4A C34A C35A C36A 177.84(19) . . . . ?
C1A C2A C21A C22A 41.3(3) . . . . ?
C1A C2A C21A C26A -136.8(2) . . . . ?
C1A C2A C41A C42A 39.2(3) . . . . ?
C1A C2A C41A C46A -143.4(2) . . . . ?
C1A C11A C12A C13A -179.89(18) . . . . ?
C1A C11A C16A C15A -179.70(19) . . . . ?
C1A C31A C32A C33A -177.53(18) . . . . ?
C1A C31A C36A C35A 177.04(19) . . . . ?
C2A C1A C11A C12A -141.6(2) . . . . ?
C2A C1A C11A C16A 39.3(3) . . . . ?
C2A C1A C31A C32A -137.2(2) . . . . ?
C2A C1A C31A C36A 47.1(3) . . . . ?
C2A C21A C22A C23A -174.00(18) . . . . ?
C2A C21A C26A C25A 175.03(18) . . . . ?
C2A C41A C42A C43A 178.54(19) . . . . ?
C2A C41A C46A C45A -178.81(19) . . . . ?
C11A C1A C2A C21A 11.4(3) . . . . ?
C11A C1A C2A C41A -166.43(17) . . . . ?
C11A C1A C31A C32A 44.5(2) . . . . ?
C11A C1A C31A C36A -131.2(2) . . . . ?
C11A C12A C13A C14A -0.9(3) . . . . ?
C12A C11A C16A C15A 1.3(3) . . . . ?
C12A C13A C14A N1A -177.53(19) . . . . ?
C12A C13A C14A C15A 2.1(3) . . . . ?
C13A C14A C15A C16A -1.6(3) . . . . ?
C14A N1A C17A C18A -61.1(3) . . . . ?
C14A N1A C19A C20A 82.7(2) . . . . ?
C14A C15A C16A C11A 0.0(3) . . . . ?
C16A C11A C12A C13A -0.8(3) . . . . ?
C17A N1A C14A C13A -19.5(3) . . . . ?
C17A N1A C14A C15A 160.94(19) . . . . ?
C17A N1A C19A C20A -79.6(2) . . . . ?
C19A N1A C14A C13A 178.46(19) . . . . ?
C19A N1A C14A C15A -1.1(3) . . . . ?
C19A N1A C17A C18A 101.5(2) . . . . ?
C21A C2A C41A C42A -138.7(2) . . . . ?
C21A C2A C41A C46A 38.7(3) . . . . ?
C21A C22A C23A C24A -0.4(3) . . . . ?
C22A C21A C26A C25A -3.1(3) . . . . ?
C22A C23A C24A N2A 174.26(18) . . . . ?
C22A C23A C24A C25A -4.4(3) . . . . ?
C23A C24A C25A C26A 5.4(3) . . . . ?
C24A N2A C27A C28A 71.4(3) . . . . ?
C24A N2A C29A C30A -89.4(2) . . . . ?
C24A C25A C26A C21A -1.6(3) . . . . ?
C26A C21A C22A C23A 4.2(3) . . . . ?
C27A N2A C24A C23A 10.6(3) . . . . ?
C27A N2A C24A C25A -170.74(18) . . . . ?
C27A N2A C29A C30A 84.3(2) . . . . ?
C29A N2A C24A C23A -175.80(18) . . . . ?
C29A N2A C24A C25A 2.8(3) . . . . ?
C29A N2A C27A C28A -102.3(2) . . . . ?
C31A C1A C2A C21A -166.78(17) . . . . ?
C31A C1A C2A C41A 15.4(3) . . . . ?
C31A C1A C11A C12A 36.7(3) . . . . ?
C31A C1A C11A C16A -142.34(19) . . . . ?
C31A C32A C33A C34A 0.9(3) . . . . ?
C32A C31A C36A C35A 1.1(3) . . . . ?
C32A C33A C34A N4A -178.31(18) . . . . ?
C32A C33A C34A C35A 0.3(3) . . . . ?
C33A C34A C35A C36A -0.7(3) . . . . ?
C34A N4A C37A C38A 101.0(2) . . . . ?
C34A N4A C39A C40A -154.47(19) . . . . ?
C34A C35A C36A C31A 0.0(3) . . . . ?
C36A C31A C32A C33A -1.6(3) . . . . ?
C37A N4A C34A C33A -28.6(3) . . . . ?
C37A N4A C34A C35A 152.86(19) . . . . ?
C37A N4A C39A C40A 49.7(3) . . . . ?
C39A N4A C34A C33A 176.00(19) . . . . ?
C39A N4A C34A C35A -2.5(3) . . . . ?
C39A N4A C37A C38A -103.2(2) . . . . ?
C41A C2A C21A C22A -140.81(18) . . . . ?
C41A C2A C21A C26A 41.1(2) . . . . ?
C41A C42A C43A C44A -0.5(3) . . . . ?
C42A C41A C46A C45A -1.3(3) . . . . ?
C42A C43A C44A N3A -178.71(19) . . . . ?
C42A C43A C44A C45A 0.1(3) . . . . ?
C43A C44A C45A C46A -0.4(3) . . . . ?
C44A N3A C47A C48A 88.2(2) . . . . ?
C44A N3A C49A C50A 94.6(2) . . . . ?
C44A C45A C46A C41A 1.0(3) . . . . ?
C46A C41A C42A C43A 1.0(3) . . . . ?
C47A N3A C44A C43A -5.4(3) . . . . ?
C47A N3A C44A C45A 175.77(19) . . . . ?
C47A N3A C49A C50A -90.4(2) . . . . ?
C49A N3A C44A C43A 169.29(18) . . . . ?
C49A N3A C44A C45A -9.5(3) . . . . ?
C49A N3A C47A C48A -86.8(2) . . . . ?

