#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024129.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4024129
loop_
_publ_author_name
'Eric L. Spitler'
'Sean P. McClintock'
'Michael M. Haley'
_publ_section_title
;
 Dynamic Proton-Induced Emission Switching in Donor-Functionalized
 Dehydrobenzopyrid[15]annulenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6692
_journal_page_last               6699
_journal_paper_doi               10.1021/jo070827c
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C44 H52 N3'
_chemical_formula_weight         622.89
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL 6.14'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.540(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.086(5)
_cell_length_b                   38.818(12)
_cell_length_c                   11.632(4)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.33
_cell_measurement_theta_min      2.27
_cell_volume                     7665(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL 6.14'
_computing_publication_material  'Bruker SHELXTL 6.14'
_computing_structure_refinement  'Bruker SHELXTL 6.14'
_computing_structure_solution    'Bruker SHELXTL 6.14'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            72718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         13493
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1301P)²+4.0949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2805
_reflns_number_gt                7642
_reflns_number_total             13493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070827c-File001.cif
_cod_data_source_block           mh20
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024129
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'
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
N1A N 0.70026(18) 0.13203(8) 1.9225(3) 0.0434(8) Uani 1 1 d . C .
N2A N 0.5032(2) 0.28388(9) 1.4535(4) 0.0667(11) Uani 1 1 d D . .
N3A N 0.3978(2) -0.02846(9) 1.6384(3) 0.0682(11) Uani 1 1 d . C .
C1A C 0.7153(2) 0.18946(11) 1.8766(4) 0.0440(10) Uani 1 1 d . C .
C2A C 0.6862(2) 0.20857(10) 1.8012(4) 0.0429(10) Uani 1 1 d . . .
C3A C 0.6448(2) 0.22765(10) 1.7097(3) 0.0432(10) Uani 1 1 d . . .
C4A C 0.6547(2) 0.26337(10) 1.6946(4) 0.0487(10) Uani 1 1 d . C .
H4AA H 0.6938 0.2752 1.7443 0.058 Uiso 1 1 calc R . .
C5A C 0.6097(3) 0.28144(11) 1.6105(4) 0.0537(11) Uani 1 1 d . . .
H5AA H 0.6182 0.3055 1.6040 0.064 Uiso 1 1 calc R C .
C6A C 0.5515(3) 0.26571(11) 1.5338(4) 0.0515(11) Uani 1 1 d . C .
C7A C 0.5432(2) 0.22969(10) 1.5458(4) 0.0469(10) Uani 1 1 d . . .
H7AA H 0.5059 0.2179 1.4932 0.056 Uiso 1 1 calc R C .
C8A C 0.5874(2) 0.21117(9) 1.6310(3) 0.0394(9) Uani 1 1 d . C .
C9A C 0.5728(2) 0.17501(11) 1.6444(3) 0.0417(9) Uani 1 1 d . . .
C10A C 0.5606(2) 0.14476(10) 1.6594(3) 0.0391(9) Uani 1 1 d . C .
C11A C 0.5483(2) 0.11039(10) 1.6791(3) 0.0410(9) Uani 1 1 d . . .
C12A C 0.5381(2) 0.08060(11) 1.7001(3) 0.0443(10) Uani 1 1 d . C .
C13A C 0.5247(2) 0.04569(10) 1.7356(3) 0.0438(10) Uani 1 1 d . . .
C14A C 0.4694(2) 0.02538(10) 1.6693(4) 0.0503(11) Uani 1 1 d . C .
H14A H 0.4428 0.0344 1.5996 0.060 Uiso 1 1 calc R . .
C15A C 0.4522(3) -0.00827(11) 1.7041(4) 0.0544(11) Uani 1 1 d . . .
C16A C 0.4935(3) -0.02022(11) 1.8079(4) 0.0605(12) Uani 1 1 d . C .
H16A H 0.4825 -0.0427 1.8344 0.073 Uiso 1 1 calc R . .
C17A C 0.5492(3) -0.00055(10) 1.8723(4) 0.0570(12) Uani 1 1 d . . .
H17A H 0.5762 -0.0097 1.9415 0.068 Uiso 1 1 calc R C .
C18A C 0.5669(2) 0.03268(10) 1.8377(4) 0.0491(10) Uani 1 1 d . C .
C19A C 0.6224(3) 0.05436(10) 1.9032(4) 0.0491(10) Uani 1 1 d . . .
C20A C 0.6677(2) 0.07502(10) 1.9516(3) 0.0468(10) Uani 1 1 d . C .
C21A C 0.7116(2) 0.10470(10) 1.9939(3) 0.0430(10) Uani 1 1 d . . .
C22A C 0.7588(2) 0.10619(11) 2.1002(4) 0.0487(10) Uani 1 1 d . C .
H22A H 0.7671 0.0864 2.1480 0.058 Uiso 1 1 calc R . .
C23A C 0.7933(2) 0.13751(12) 2.1334(4) 0.0510(11) Uani 1 1 d . . .
H23A H 0.8249 0.1394 2.2058 0.061 Uiso 1 1 calc R C .
C24A C 0.7821(2) 0.16557(11) 2.0629(4) 0.0485(10) Uani 1 1 d . C .
H24A H 0.8057 0.1871 2.0851 0.058 Uiso 1 1 calc R . .
C25A C 0.7353(2) 0.16195(10) 1.9578(3) 0.0409(9) Uani 1 1 d . . .
C26A C 0.5087(3) 0.32098(13) 1.4416(5) 0.0792(16) Uani 1 1 d . B .
H26A H 0.5626 0.3280 1.4731 0.095 Uiso 1 1 calc R . .
H26B H 0.5026 0.3264 1.3579 0.095 Uiso 1 1 calc R . .
C27A C 0.4559(4) 0.34138(13) 1.4935(8) 0.128(3) Uani 1 1 d D . .
H27A H 0.4635 0.3369 1.5779 0.154 Uiso 1 1 calc R A 1
H27B H 0.4018 0.3339 1.4646 0.154 Uiso 1 1 calc R A 1
C28A C 0.4619(4) 0.38012(14) 1.4744(8) 0.117(3) Uani 0.50 1 d PD B 1
H28A H 0.5169 0.3872 1.4989 0.140 Uiso 0.50 1 calc PR B 1
H28B H 0.4515 0.3845 1.3902 0.140 Uiso 0.50 1 calc PR B 1
C29A C 0.4114(11) 0.4020(4) 1.531(2) 0.197(11) Uani 0.50 1 d PD B 1
H29A H 0.4208 0.4261 1.5114 0.295 Uiso 0.50 1 calc PR B 1
H29B H 0.4223 0.3990 1.6152 0.295 Uiso 0.50 1 calc PR B 1
H29C H 0.3563 0.3961 1.5064 0.295 Uiso 0.50 1 calc PR B 1
C28' C 0.4619(4) 0.38012(14) 1.4744(8) 0.117(3) Uani 0.50 1 d PD B 2
H28E H 0.4703 0.3912 1.5514 0.140 Uiso 0.50 1 calc PR B 2
H28F H 0.5098 0.3843 1.4361 0.140 Uiso 0.50 1 calc PR B 2
C29' C 0.3945(7) 0.3987(3) 1.4049(11) 0.110(5) Uani 0.50 1 d PD B 2
H29G H 0.4074 0.4232 1.3994 0.165 Uiso 0.50 1 calc PR B 2
H29H H 0.3466 0.3961 1.4433 0.165 Uiso 0.50 1 calc PR B 2
H29I H 0.3857 0.3887 1.3271 0.165 Uiso 0.50 1 calc PR B 2
C30A C 0.4234(5) 0.2654(2) 1.3922(7) 0.051(2) Uiso 0.50 1 d PD C 1
H30A H 0.4055 0.2478 1.4449 0.061 Uiso 0.50 1 calc PR C 1
H30B H 0.3811 0.2828 1.3771 0.061 Uiso 0.50 1 calc PR C 1
C31A C 0.4388(6) 0.2486(3) 1.2793(8) 0.070(3) Uiso 0.50 1 d PD C 1
H31A H 0.4689 0.2644 1.2338 0.084 Uiso 0.50 1 calc PR C 1
H31B H 0.4696 0.2271 1.2945 0.084 Uiso 0.50 1 calc PR C 1
C32A C 0.3591(8) 0.2408(4) 1.2141(12) 0.085(4) Uiso 0.50 1 d PD C 1
H32A H 0.3615 0.2412 1.1295 0.102 Uiso 0.50 1 calc PR C 1
H32B H 0.3191 0.2576 1.2337 0.102 Uiso 0.50 1 calc PR C 1
C33A C 0.3399(15) 0.2043(5) 1.255(2) 0.203(10) Uiso 0.50 1 d PD C 1
H33A H 0.2887 0.1970 1.2163 0.305 Uiso 0.50 1 calc PR C 1
H33B H 0.3381 0.2045 1.3390 0.305 Uiso 0.50 1 calc PR C 1
H33C H 0.3807 0.1882 1.2361 0.305 Uiso 0.50 1 calc PR C 1
C30' C 0.4767(5) 0.2696(2) 1.3485(8) 0.058(2) Uiso 0.50 1 d PD C 2
H30E H 0.5091 0.2492 1.3339 0.070 Uiso 0.50 1 calc PR C 2
H30F H 0.4810 0.2865 1.2860 0.070 Uiso 0.50 1 calc PR C 2
C31' C 0.3911(6) 0.2589(3) 1.3501(10) 0.070(3) Uiso 0.50 1 d PD C 2
H31E H 0.3629 0.2760 1.3934 0.085 Uiso 0.50 1 calc PR C 2
H31F H 0.3880 0.2362 1.3878 0.085 Uiso 0.50 1 calc PR C 2
C32' C 0.3518(15) 0.2570(6) 1.2159(17) 0.188(12) Uiso 0.50 1 d PD C 2
H32G H 0.2946 0.2618 1.2075 0.226 Uiso 0.50 1 calc PR C 2
H32H H 0.3783 0.2725 1.1649 0.226 Uiso 0.50 1 calc PR C 2
C33' C 0.3694(14) 0.2202(6) 1.196(2) 0.183(9) Uiso 0.50 1 d PD C 2
H33J H 0.3427 0.2129 1.1214 0.275 Uiso 0.50 1 calc PR C 2
H33K H 0.3506 0.2062 1.2580 0.275 Uiso 0.50 1 calc PR C 2
H33L H 0.4264 0.2171 1.1973 0.275 Uiso 0.50 1 calc PR C 2
C34A C 0.3638(3) -0.01808(12) 1.5235(4) 0.0677(14) Uani 1 1 d . . .
H34A H 0.3506 -0.0390 1.4764 0.081 Uiso 1 1 calc R C .
H34B H 0.4036 -0.0049 1.4861 0.081 Uiso 1 1 calc R . .
C35A C 0.2907(3) 0.00367(14) 1.5247(4) 0.0708(14) Uani 1 1 d . C .
H35A H 0.3025 0.0238 1.5761 0.085 Uiso 1 1 calc R . .
H35B H 0.2489 -0.0100 1.5555 0.085 Uiso 1 1 calc R . .
C36A C 0.2614(4) 0.0162(2) 1.4011(6) 0.109(2) Uani 1 1 d . . .
H36A H 0.3031 0.0297 1.3691 0.131 Uiso 1 1 calc R C .
H36B H 0.2477 -0.0037 1.3496 0.131 Uiso 1 1 calc R . .
C37A C 0.1931(6) 0.0373(3) 1.4094(8) 0.189(5) Uani 1 1 d . C .
H37A H 0.1727 0.0456 1.3322 0.283 Uiso 1 1 calc R . .
H37B H 0.2076 0.0571 1.4600 0.283 Uiso 1 1 calc R . .
H37C H 0.1525 0.0237 1.4416 0.283 Uiso 1 1 calc R . .
C38A C 0.3724(3) -0.06186(11) 1.6821(4) 0.0670(13) Uani 1 1 d . . .
H38A H 0.3172 -0.0662 1.6498 0.080 Uiso 1 1 calc R C .
H38B H 0.3740 -0.0606 1.7674 0.080 Uiso 1 1 calc R . .
C39A C 0.4225(3) -0.09138(11) 1.6517(4) 0.0695(14) Uani 1 1 d . C .
H39A H 0.4777 -0.0872 1.6848 0.083 Uiso 1 1 calc R . .
H39B H 0.4213 -0.0927 1.5665 0.083 Uiso 1 1 calc R . .
C40A C 0.3948(3) -0.12562(11) 1.6965(4) 0.0701(14) Uani 1 1 d . . .
H40A H 0.3955 -0.1243 1.7817 0.084 Uiso 1 1 calc R C .
H40B H 0.3397 -0.1298 1.6630 0.084 Uiso 1 1 calc R . .
C41A C 0.4445(5) -0.15504(13) 1.6674(5) 0.110(3) Uani 1 1 d . C .
H41A H 0.4241 -0.1764 1.6975 0.165 Uiso 1 1 calc R . .
H41B H 0.4988 -0.1514 1.7023 0.165 Uiso 1 1 calc R . .
H41C H 0.4433 -0.1567 1.5831 0.165 Uiso 1 1 calc R . .
N1B N 1.15769(18) 0.63393(9) 0.0687(3) 0.0437(8) Uani 1 1 d . D .
N2B N 0.9614(3) 0.79287(10) 0.4480(4) 0.0793(13) Uani 1 1 d . . .
N3B N 0.9044(2) 0.47634(8) 0.3700(3) 0.0593(10) Uani 1 1 d . D .
C1B C 1.1656(2) 0.69323(12) 0.0967(4) 0.0499(11) Uani 1 1 d . D .
C2B C 1.1372(2) 0.71446(11) 0.1550(4) 0.0486(11) Uani 1 1 d . . .
C3B C 1.0959(2) 0.73540(10) 0.2293(4) 0.0480(10) Uani 1 1 d . . .
C4B C 1.1034(3) 0.77119(11) 0.2411(5) 0.0627(13) Uani 1 1 d . D .
H4BA H 1.1401 0.7829 0.1994 0.075 Uiso 1 1 calc R . .
C5B C 1.0597(3) 0.78984(11) 0.3106(5) 0.0655(14) Uani 1 1 d . . .
H5BA H 1.0663 0.8141 0.3144 0.079 Uiso 1 1 calc R D .
C6B C 1.0059(3) 0.77449(11) 0.3761(4) 0.0584(12) Uani 1 1 d . D .
C7B C 0.9990(3) 0.73857(10) 0.3654(4) 0.0562(12) Uani 1 1 d . . .
H7BA H 0.9637 0.7269 0.4095 0.067 Uiso 1 1 calc R D .
C8B C 1.0413(2) 0.71934(10) 0.2934(3) 0.0454(10) Uani 1 1 d . D .
C9B C 1.0276(2) 0.68316(10) 0.2830(3) 0.0440(10) Uani 1 1 d . . .
C10B C 1.0177(2) 0.65270(10) 0.2735(3) 0.0429(9) Uani 1 1 d . D .
C11B C 1.0105(2) 0.61732(10) 0.2653(3) 0.0425(9) Uani 1 1 d . . .
C12B C 1.0079(2) 0.58650(10) 0.2592(3) 0.0421(9) Uani 1 1 d . D .
C13B C 1.0042(2) 0.54968(9) 0.2473(3) 0.0407(9) Uani 1 1 d . . .
C14B C 0.9583(2) 0.53088(9) 0.3150(3) 0.0454(10) Uani 1 1 d . D .
H14B H 0.9321 0.5424 0.3718 0.054 Uiso 1 1 calc R . .
C15B C 0.9495(2) 0.49496(10) 0.3013(4) 0.0473(10) Uani 1 1 d . . .
C16B C 0.9889(3) 0.47920(10) 0.2149(3) 0.0513(11) Uani 1 1 d . D .
H16B H 0.9834 0.4551 0.2018 0.062 Uiso 1 1 calc R . .
C17B C 1.0350(3) 0.49820(10) 0.1500(4) 0.0518(11) Uani 1 1 d . . .
H17B H 1.0609 0.4867 0.0930 0.062 Uiso 1 1 calc R D .
C18B C 1.0458(2) 0.53366(10) 0.1637(3) 0.0452(10) Uani 1 1 d . D .
C19B C 1.0944(3) 0.55411(10) 0.0993(3) 0.0466(10) Uani 1 1 d . . .
C20B C 1.1337(2) 0.57493(11) 0.0557(3) 0.0471(10) Uani 1 1 d . D .
C21B C 1.1722(2) 0.60452(11) 0.0127(3) 0.0454(10) Uani 1 1 d . . .
C22B C 1.2175(2) 0.60402(12) -0.0802(3) 0.0534(11) Uani 1 1 d . D .
H22B H 1.2277 0.5830 -0.1174 0.064 Uiso 1 1 calc R . .
C23B C 1.2471(2) 0.63478(14) -0.1168(4) 0.0604(13) Uani 1 1 d . . .
H23B H 1.2774 0.6351 -0.1804 0.073 Uiso 1 1 calc R D .
C24B C 1.2324(2) 0.66493(13) -0.0603(4) 0.0558(12) Uani 1 1 d . D .
H24B H 1.2522 0.6863 -0.0844 0.067 Uiso 1 1 calc R . .
C25B C 1.1882(2) 0.66343(11) 0.0323(3) 0.0469(10) Uani 1 1 d . . .
C26B C 0.9669(3) 0.83014(11) 0.4584(5) 0.0815(17) Uani 1 1 d . D .
H26C H 1.0212 0.8372 0.4471 0.098 Uiso 1 1 calc R . .
H26D H 0.9578 0.8367 0.5380 0.098 Uiso 1 1 calc R . .
C27B C 0.9106(3) 0.84959(10) 0.3752(4) 0.0580(12) Uani 1 1 d . . .
H27C H 0.8564 0.8421 0.3850 0.070 Uiso 1 1 calc R D .
H27D H 0.9206 0.8436 0.2955 0.070 Uiso 1 1 calc R . .
C28B C 0.9157(3) 0.88848(11) 0.3892(5) 0.0765(15) Uani 1 1 d . D .
H28C H 0.9691 0.8962 0.3760 0.092 Uiso 1 1 calc R . .
H28D H 0.9075 0.8946 0.4696 0.092 Uiso 1 1 calc R . .
C29B C 0.8551(4) 0.90742(15) 0.3058(7) 0.128(3) Uani 1 1 d . . .
H29D H 0.8601 0.9323 0.3191 0.192 Uiso 1 1 calc R D .
H29E H 0.8020 0.9000 0.3187 0.192 Uiso 1 1 calc R . .
H29F H 0.8641 0.9022 0.2260 0.192 Uiso 1 1 calc R . .
C30B C 0.8699(7) 0.7741(3) 0.4761(8) 0.059(3) Uiso 0.50 1 d PD D 1
H30C H 0.8295 0.7921 0.4823 0.071 Uiso 0.50 1 calc PR D 1
H30D H 0.8504 0.7577 0.4143 0.071 Uiso 0.50 1 calc PR D 1
C31B C 0.8896(7) 0.7560(3) 0.5887(10) 0.097(4) Uiso 0.50 1 d PD D 1
H31C H 0.9086 0.7729 0.6495 0.116 Uiso 0.50 1 calc PR D 1
H31D H 0.9321 0.7390 0.5820 0.116 Uiso 0.50 1 calc PR D 1
C32B C 0.8168(9) 0.7379(4) 0.6210(14) 0.126(5) Uiso 0.50 1 d PD D 1
H32C H 0.8213 0.7340 0.7056 0.151 Uiso 0.50 1 calc PR D 1
H32D H 0.7694 0.7521 0.5983 0.151 Uiso 0.50 1 calc PR D 1
C33B C 0.8113(8) 0.7042(3) 0.5575(12) 0.091(4) Uiso 0.50 1 d PD D 1
H33D H 0.7643 0.6918 0.5754 0.137 Uiso 0.50 1 calc PR D 1
H33E H 0.8583 0.6904 0.5815 0.137 Uiso 0.50 1 calc PR D 1
H33F H 0.8076 0.7085 0.4740 0.137 Uiso 0.50 1 calc PR D 1
C30C C 0.9259(5) 0.7771(2) 0.5300(7) 0.0450(19) Uiso 0.50 1 d PD D 2
H30G H 0.9205 0.7932 0.5946 0.054 Uiso 0.50 1 calc PR D 2
H30H H 0.9578 0.7572 0.5609 0.054 Uiso 0.50 1 calc PR D 2
C31C C 0.8428(5) 0.7646(3) 0.4766(8) 0.054(3) Uiso 0.50 1 d PD D 2
H31G H 0.8121 0.7848 0.4448 0.064 Uiso 0.50 1 calc PR D 2
H31H H 0.8493 0.7489 0.4114 0.064 Uiso 0.50 1 calc PR D 2
C33C C 0.8335(7) 0.7135(3) 0.6116(12) 0.085(3) Uiso 0.50 1 d PD D 2
H33G H 0.7994 0.7044 0.6669 0.128 Uiso 0.50 1 calc PR D 2
H33H H 0.8860 0.7181 0.6518 0.128 Uiso 0.50 1 calc PR D 2
H33I H 0.8376 0.6965 0.5502 0.128 Uiso 0.50 1 calc PR D 2
C32C C 0.7981(3) 0.74690(10) 0.5587(4) 0.069(3) Uiso 0.50 1 d PD D 2
H32E H 0.7451 0.7416 0.5189 0.082 Uiso 0.50 1 calc PR D 2
H32F H 0.7910 0.7630 0.6226 0.082 Uiso 0.50 1 calc PR D 2
C34B C 0.8751(3) 0.49143(10) 0.4736(4) 0.0604(12) Uani 1 1 d R . .
H34C H 0.9140 0.5083 0.5092 0.072 Uiso 1 1 calc R . .
H34D H 0.8697 0.4730 0.5310 0.072 Uiso 1 1 calc R . .
C35B C 0.7965(3) 0.50910(12) 0.4448(5) 0.0718(14) Uani 1 1 d . D .
H35C H 0.7563 0.4917 0.4174 0.086 Uiso 1 1 calc R . .
H35D H 0.8004 0.5257 0.3811 0.086 Uiso 1 1 calc R . .
C36B C 0.7696(4) 0.52849(16) 0.5507(6) 0.106(2) Uani 1 1 d . . .
H36C H 0.8127 0.5441 0.5824 0.128 Uiso 1 1 calc R D .
H36D H 0.7237 0.5430 0.5233 0.128 Uiso 1 1 calc R . .
C37B C 0.7485(4) 0.50687(18) 0.6433(5) 0.109(2) Uani 1 1 d . D .
H37D H 0.7316 0.5213 0.7051 0.164 Uiso 1 1 calc R . .
H37E H 0.7942 0.4931 0.6741 0.164 Uiso 1 1 calc R . .
H37F H 0.7053 0.4915 0.6137 0.164 Uiso 1 1 calc R . .
C38B C 0.8875(3) 0.43966(10) 0.3461(4) 0.0556(11) Uani 1 1 d . . .
H38C H 0.8819 0.4359 0.2613 0.067 Uiso 1 1 calc R D .
H38D H 0.8365 0.4337 0.3741 0.067 Uiso 1 1 calc R . .
C39B C 0.9503(3) 0.41588(10) 0.4022(4) 0.0567(12) Uani 1 1 d . D .
H39C H 0.9533 0.4184 0.4873 0.068 Uiso 1 1 calc R . .
H39D H 1.0019 0.4227 0.3784 0.068 Uiso 1 1 calc R . .
C40B C 0.9343(3) 0.37831(10) 0.3698(4) 0.0687(14) Uani 1 1 d . . .
H40C H 0.8830 0.3715 0.3946 0.082 Uiso 1 1 calc R D .
H40D H 0.9301 0.3761 0.2845 0.082 Uiso 1 1 calc R . .
C41B C 0.9960(4) 0.35408(12) 0.4222(4) 0.091(2) Uani 1 1 d . D .
H41D H 0.9824 0.3305 0.3968 0.137 Uiso 1 1 calc R . .
H41E H 0.9990 0.3554 0.5068 0.137 Uiso 1 1 calc R . .
H41F H 1.0470 0.3604 0.3975 0.137 Uiso 1 1 calc R . .
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'
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
C21A N1A C25A 117.6(3) . . ?
C30' N2A C6A 120.8(5) . . ?
C30' N2A C26A 109.6(5) . . ?
C6A N2A C26A 122.4(4) . . ?
C30' N2A C30A 42.1(4) . . ?
C6A N2A C30A 118.8(5) . . ?
C26A N2A C30A 117.0(5) . . ?
C15A N3A C34A 121.7(4) . . ?
C15A N3A C38A 121.0(4) . . ?
C34A N3A C38A 117.3(4) . . ?
C2A C1A C25A 167.3(4) . . ?
C1A C2A C3A 172.7(4) . . ?
C4A C3A C8A 116.6(4) . . ?
C4A C3A C2A 123.4(4) . . ?
C8A C3A C2A 119.9(3) . . ?
C5A C4A C3A 121.8(4) . . ?
C4A C5A C6A 122.3(4) . . ?
N2A C6A C5A 122.7(4) . . ?
N2A C6A C7A 121.1(4) . . ?
C5A C6A C7A 116.2(4) . . ?
C8A C7A C6A 122.2(4) . . ?
C7A C8A C3A 120.8(4) . . ?
C7A C8A C9A 119.9(4) . . ?
C3A C8A C9A 119.2(4) . . ?
C10A C9A C8A 177.9(4) . . ?
C9A C10A C11A 178.5(4) . . ?
C12A C11A C10A 177.9(4) . . ?
C11A C12A C13A 174.9(4) . . ?
C14A C13A C18A 120.8(4) . . ?
C14A C13A C12A 119.5(4) . . ?
C18A C13A C12A 119.7(3) . . ?
C13A C14A C15A 121.1(4) . . ?
N3A C15A C16A 122.0(4) . . ?
N3A C15A C14A 121.2(4) . . ?
C16A C15A C14A 116.9(4) . . ?
C17A C16A C15A 122.3(4) . . ?
C16A C17A C18A 121.1(4) . . ?
C17A C18A C13A 117.8(4) . . ?
C17A C18A C19A 123.1(4) . . ?
C13A C18A C19A 119.0(4) . . ?
C20A C19A C18A 174.2(4) . . ?
C19A C20A C21A 167.8(4) . . ?
N1A C21A C22A 122.7(4) . . ?
N1A C21A C20A 112.9(3) . . ?
C22A C21A C20A 124.4(4) . . ?
C23A C22A C21A 117.8(4) . . ?
C24A C23A C22A 120.5(4) . . ?
C23A C24A C25A 118.4(4) . . ?
N1A C25A C24A 123.1(4) . . ?
N1A C25A C1A 112.0(3) . . ?
C24A C25A C1A 124.8(4) . . ?
C27A C26A N2A 118.1(4) . . ?
C26A C27A C28A 116.1(6) . . ?
C29A C28A C27A 117.7(11) . . ?
C31A C30A N2A 110.4(7) . . ?
C32A C31A C30A 106.5(10) . . ?
C31A C32A C33A 103.9(13) . . ?
N2A C30' C31' 108.6(8) . . ?
C30' C31' C32' 107.0(12) . . ?
C33' C32' C31' 97.0(15) . . ?
N3A C34A C35A 113.0(4) . . ?
C34A C35A C36A 110.4(5) . . ?
C37A C36A C35A 107.2(7) . . ?
N3A C38A C39A 113.1(4) . . ?
C38A C39A C40A 112.3(4) . . ?
C41A C40A C39A 112.6(5) . . ?
C25B N1B C21B 117.9(3) . . ?
C30C N2B C6B 121.2(5) . . ?
C30C N2B C26B 115.3(5) . . ?
C6B N2B C26B 121.7(5) . . ?
C30C N2B C30B 37.3(4) . . ?
C6B N2B C30B 116.8(5) . . ?
C26B N2B C30B 116.1(5) . . ?
C15B N3B C38B 120.6(3) . . ?
C15B N3B C34B 122.0(3) . . ?
C38B N3B C34B 117.3(3) . . ?
C2B C1B C25B 169.2(4) . . ?
C1B C2B C3B 171.1(4) . . ?
C4B C3B C8B 116.6(4) . . ?
C4B C3B C2B 125.2(4) . . ?
C8B C3B C2B 118.1(4) . . ?
C5B C4B C3B 122.1(4) . . ?
C4B C5B C6B 122.4(4) . . ?
N2B C6B C5B 123.4(4) . . ?
N2B C6B C7B 121.1(5) . . ?
C5B C6B C7B 115.5(5) . . ?
C8B C7B C6B 123.0(4) . . ?
C7B C8B C3B 120.4(4) . . ?
C7B C8B C9B 119.3(4) . . ?
C3B C8B C9B 120.3(4) . . ?
C10B C9B C8B 178.5(4) . . ?
C9B C10B C11B 176.9(5) . . ?
C12B C11B C10B 177.0(4) . . ?
C11B C12B C13B 177.8(4) . . ?
C14B C13B C18B 121.5(3) . . ?
C14B C13B C12B 119.5(4) . . ?
C18B C13B C12B 119.0(3) . . ?
C13B C14B C15B 121.2(4) . . ?
N3B C15B C14B 120.9(4) . . ?
N3B C15B C16B 122.0(4) . . ?
C14B C15B C16B 117.1(4) . . ?
C17B C16B C15B 120.7(4) . . ?
C16B C17B C18B 123.1(4) . . ?
C17B C18B C13B 116.2(4) . . ?
C17B C18B C19B 124.6(4) . . ?
C13B C18B C19B 119.1(3) . . ?
C20B C19B C18B 170.9(4) . . ?
C19B C20B C21B 169.5(4) . . ?
N1B C21B C22B 122.2(4) . . ?
N1B C21B C20B 112.9(3) . . ?
C22B C21B C20B 124.9(4) . . ?
C23B C22B C21B 118.6(4) . . ?
C24B C23B C22B 119.6(4) . . ?
C23B C24B C25B 118.7(4) . . ?
N1B C25B C24B 123.1(4) . . ?
N1B C25B C1B 112.3(3) . . ?
C24B C25B C1B 124.6(4) . . ?
N2B C26B C27B 114.8(4) . . ?
C26B C27B C28B 114.2(4) . . ?
C27B C28B C29B 112.6(5) . . ?
C31B C30B N2B 103.8(8) . . ?
C30B C31B C32B 109.1(11) . . ?
C33B C32B C31B 106.8(12) . . ?
N2B C30C C31C 108.9(7) . . ?
C32C C31C C30C 113.9(7) . . ?
C31C C32C C33C 116.8(7) . . ?
N3B C34B C35B 111.9(4) . . ?
C34B C35B C36B 112.2(5) . . ?
C37B C36B C35B 115.5(5) . . ?
N3B C38B C39B 113.3(4) . . ?
C38B C39B C40B 112.4(4) . . ?
C41B C40B C39B 113.9(5) . . ?
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
N1A C21A 1.347(5) . ?
N1A C25A 1.349(5) . ?
N2A C30' 1.370(9) . ?
N2A C6A 1.370(5) . ?
N2A C26A 1.451(6) . ?
N2A C30A 1.631(9) . ?
N3A C15A 1.377(5) . ?
N3A C34A 1.453(6) . ?
N3A C38A 1.476(6) . ?
C1A C2A 1.211(6) . ?
C1A C25A 1.441(6) . ?
C2A C3A 1.418(6) . ?
C3A C4A 1.410(5) . ?
C3A C8A 1.415(5) . ?
C4A C5A 1.367(6) . ?
C5A C6A 1.398(6) . ?
C6A C7A 1.414(6) . ?
C7A C8A 1.379(5) . ?
C8A C9A 1.438(5) . ?
C9A C10A 1.209(5) . ?
C10A C11A 1.374(6) . ?
C11A C12A 1.199(5) . ?
C12A C13A 1.443(6) . ?
C13A C14A 1.394(5) . ?
C13A C18A 1.411(6) . ?
C14A C15A 1.408(6) . ?
C15A C16A 1.406(6) . ?
C16A C17A 1.374(6) . ?
C17A C18A 1.394(6) . ?
C18A C19A 1.422(6) . ?
C19A C20A 1.208(5) . ?
C20A C21A 1.431(6) . ?
C21A C22A 1.399(5) . ?
C22A C23A 1.387(6) . ?
C23A C24A 1.363(6) . ?
C24A C25A 1.390(5) . ?
C26A C27A 1.390(7) . ?
C27A C28A 1.526(7) . ?
C28A C29A 1.427(13) . ?
C30A C31A 1.516(11) . ?
C31A C32A 1.514(13) . ?
C32A C33A 1.541(16) . ?
C30' C31' 1.523(12) . ?
C31' C32' 1.629(16) . ?
C32' C33' 1.484(17) . ?
C34A C35A 1.510(7) . ?
C35A C36A 1.546(8) . ?
C36A C37A 1.438(11) . ?
C38A C39A 1.496(7) . ?
C39A C40A 1.523(6) . ?
C40A C41A 1.485(7) . ?
N1B C25B 1.346(5) . ?
N1B C21B 1.352(5) . ?
N2B C30C 1.336(9) . ?
N2B C6B 1.390(6) . ?
N2B C26B 1.454(6) . ?
N2B C30B 1.788(12) . ?
N3B C15B 1.376(5) . ?
N3B C38B 1.473(5) . ?
N3B C34B 1.478(5) . ?
C1B C2B 1.205(6) . ?
C1B C25B 1.454(7) . ?
C2B C3B 1.429(6) . ?
C3B C4B 1.401(6) . ?
C3B C8B 1.404(6) . ?
C4B C5B 1.369(7) . ?
C5B C6B 1.393(7) . ?
C6B C7B 1.404(6) . ?
C7B C8B 1.386(6) . ?
C8B C9B 1.427(5) . ?
C9B C10B 1.198(5) . ?
C10B C11B 1.381(5) . ?
C11B C12B 1.199(5) . ?
C12B C13B 1.437(5) . ?
C13B C14B 1.381(5) . ?
C13B C18B 1.412(5) . ?
C14B C15B 1.410(5) . ?
C15B C16B 1.411(6) . ?
C16B C17B 1.367(6) . ?
C17B C18B 1.395(5) . ?
C18B C19B 1.422(6) . ?
C19B C20B 1.200(5) . ?
C20B C21B 1.442(6) . ?
C21B C22B 1.399(6) . ?
C22B C23B 1.383(6) . ?
C23B C24B 1.379(6) . ?
C24B C25B 1.385(6) . ?
C26B C27B 1.490(6) . ?
C27B C28B 1.520(6) . ?
C28B C29B 1.525(8) . ?
C30B C31B 1.490(12) . ?
C31B C32B 1.513(14) . ?
C32B C33B 1.500(14) . ?
C30C C31C 1.560(11) . ?
C31C C32C 1.461(10) . ?
C33C C32C 1.531(11) . ?
C34B C35B 1.510(6) . ?
C35B C36B 1.558(7) . ?
C36B C37B 1.444(8) . ?
C38B C39B 1.506(6) . ?
C39B C40B 1.523(6) . ?
C40B C41B 1.490(7) . ?
