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#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106699.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_4106699
loop_
_publ_author_name
'Aaron D. Finke'
'Dustin E. Gross'
'Amy Han'
'Jeffrey S. Moore'
_publ_contact_author
; 
Jeffrey S. Moore 
University of Illinois 
School of Chemical Sciences, Box 55-5 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       jsmoore@illinois.edu
_publ_contact_author_fax         '1  217 244-0181'
_publ_contact_author_phone       '1  217 244 5289'
_publ_section_title
;
 Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14063
_journal_page_last               14070
_journal_paper_doi               10.1021/ja204795q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C92 H100 N4'
_chemical_formula_sum            'C92 H100 N4'
_chemical_formula_weight         1261.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.9930(10)
_cell_angle_beta                 98.7200(10)
_cell_angle_gamma                102.3650(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6728(2)
_cell_length_b                   12.2684(2)
_cell_length_c                   15.8148(3)
_cell_measurement_reflns_used    4121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.02
_cell_measurement_theta_min      3.73
_cell_volume                     1793.72(6)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.0-1 (Bruker, 2004)'
_computing_data_reduction
; 
SAINT V7.23A, XPREP V2005/2, SADABS V2007/4, TWINABS V2007/5 
(Bruker, 2005 & 2007) 
;
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2005)'
_computing_publication_material  'XCIF V6.12 (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10274
_diffrn_reflns_theta_full        54.32
_diffrn_reflns_theta_max         54.32
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9481
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXTL/XPREP V2005/2 (Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (? ? ?) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0007(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1486P)²+5.1567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                3160
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja204795q_si_001_7.cif
_cod_data_source_block           5
_cod_original_cell_volume        1793.71(6)
_cod_database_code               4106699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 -0.4115(5) 0.7046(3) 0.4243(2) 0.0285(11) Uani 1 1 d . . .
N2 N 0.8109(4) 0.9610(3) 0.2535(2) 0.0286(11) Uani 1 1 d . . .
C1 C -0.4791(6) 0.6285(4) 0.3509(3) 0.0285(13) Uani 1 1 d . . .
C2 C -0.6228(6) 0.5735(4) 0.3265(3) 0.0338(14) Uani 1 1 d . . .
H2A H -0.6905 0.5825 0.3628 0.041 Uiso 1 1 calc R . .
C3 C -0.6649(6) 0.5048(4) 0.2469(3) 0.0370(14) Uani 1 1 d . . .
H3A H -0.7629 0.4662 0.2287 0.044 Uiso 1 1 calc R . .
C4 C -0.5648(6) 0.4913(4) 0.1927(3) 0.0339(14) Uani 1 1 d . . .
C5 C -0.4215(6) 0.5471(4) 0.2185(3) 0.0355(14) Uani 1 1 d . . .
H5A H -0.3538 0.5383 0.1821 0.043 Uiso 1 1 calc R . .
C6 C -0.3772(6) 0.6162(4) 0.2979(3) 0.0287(13) Uani 1 1 d . . .
C7 C -0.2418(6) 0.6883(4) 0.3422(3) 0.0290(13) Uani 1 1 d . . .
C8 C -0.1055(6) 0.7152(4) 0.3217(3) 0.0321(14) Uani 1 1 d . . .
H8A H -0.0868 0.6801 0.2695 0.038 Uiso 1 1 calc R . .
C9 C 0.0043(6) 0.7938(4) 0.3778(3) 0.0305(14) Uani 1 1 d . . .
C10 C -0.0249(6) 0.8450(4) 0.4544(3) 0.0332(14) Uani 1 1 d . . .
H10A H 0.0504 0.8986 0.4924 0.040 Uiso 1 1 calc R . .
C11 C -0.1601(6) 0.8198(4) 0.4764(3) 0.0317(14) Uani 1 1 d . . .
H11A H -0.1782 0.8547 0.5289 0.038 Uiso 1 1 calc R . .
C12 C -0.2688(6) 0.7418(4) 0.4193(3) 0.0258(13) Uani 1 1 d . . .
C13 C 0.6825(6) 0.9464(4) 0.2841(3) 0.0280(13) Uani 1 1 d . . .
C14 C 0.6499(6) 1.0002(4) 0.3578(3) 0.0313(14) Uani 1 1 d . . .
H14A H 0.7208 1.0570 0.3960 0.038 Uiso 1 1 calc R . .
C15 C 0.5124(6) 0.9692(4) 0.3741(3) 0.0307(14) Uani 1 1 d . . .
H15A H 0.4883 1.0061 0.4237 0.037 Uiso 1 1 calc R . .
C16 C 0.4065(6) 0.8841(4) 0.3192(3) 0.0286(13) Uani 1 1 d . . .
C17 C 0.4383(6) 0.8312(4) 0.2453(3) 0.0293(13) Uani 1 1 d . . .
H17A H 0.3668 0.7744 0.2075 0.035 Uiso 1 1 calc R . .
C18 C 0.5768(6) 0.8627(4) 0.2274(3) 0.0268(13) Uani 1 1 d . . .
C19 C 0.6463(6) 0.8243(4) 0.1584(3) 0.0279(13) Uani 1 1 d . . .
C20 C 0.6006(6) 0.7437(4) 0.0856(3) 0.0320(14) Uani 1 1 d . . .
H20A H 0.5043 0.6999 0.0727 0.038 Uiso 1 1 calc R . .
C21 C 0.6978(6) 0.7277(4) 0.0320(3) 0.0353(14) Uani 1 1 d . . .
C22 C 0.8405(6) 0.7898(4) 0.0530(3) 0.0361(14) Uani 1 1 d . . .
H22A H 0.9062 0.7762 0.0164 0.043 Uiso 1 1 calc R . .
C23 C 0.8889(6) 0.8703(4) 0.1253(3) 0.0343(14) Uani 1 1 d . . .
H23A H 0.9859 0.9126 0.1387 0.041 Uiso 1 1 calc R . .
C24 C 0.7905(6) 0.8869(4) 0.1777(3) 0.0282(13) Uani 1 1 d . . .
C25 C 0.1466(7) 0.8246(4) 0.3574(3) 0.0346(14) Uani 1 1 d . . .
C26 C 0.2647(7) 0.8524(4) 0.3400(3) 0.0331(14) Uani 1 1 d . . .
C27 C 0.6509(6) 0.6472(5) -0.0461(4) 0.0377(15) Uani 1 1 d . . .
C28 C 0.6119(6) 0.5825(4) -0.1119(4) 0.0369(15) Uani 1 1 d . . .
C29 C -0.4802(6) 0.7369(4) 0.4956(3) 0.0292(13) Uani 1 1 d . . .
H29A H -0.5773 0.7458 0.4719 0.035 Uiso 1 1 calc R . .
H29B H -0.4236 0.8109 0.5269 0.035 Uiso 1 1 calc R . .
C30 C -0.4942(6) 0.6522(4) 0.5592(3) 0.0316(13) Uani 1 1 d . . .
H30A H -0.4015 0.6304 0.5732 0.038 Uiso 1 1 calc R . .
H30B H -0.5679 0.5836 0.5316 0.038 Uiso 1 1 calc R . .
C31 C -0.5360(6) 0.6984(5) 0.6430(3) 0.0334(14) Uani 1 1 d . . .
H31A H -0.6136 0.7381 0.6285 0.040 Uiso 1 1 calc R . .
H31B H -0.5744 0.6346 0.6728 0.040 Uiso 1 1 calc R . .
C32 C -0.4105(6) 0.7791(5) 0.7040(3) 0.0347(14) Uani 1 1 d . . .
H32A H -0.3674 0.8393 0.6723 0.042 Uiso 1 1 calc R . .
H32B H -0.3363 0.7374 0.7215 0.042 Uiso 1 1 calc R . .
C33 C -0.4499(6) 0.8340(5) 0.7855(3) 0.0424(16) Uani 1 1 d . . .
H33A H -0.5256 0.8745 0.7683 0.051 Uiso 1 1 calc R . .
H33B H -0.4905 0.7742 0.8183 0.051 Uiso 1 1 calc R . .
C34 C -0.3233(7) 0.9161(5) 0.8441(3) 0.0469(17) Uani 1 1 d D A .
H34A H -0.2814 0.9745 0.8105 0.056 Uiso 1 1 calc R . .
H34B H -0.2488 0.8749 0.8620 0.056 Uiso 1 1 calc R . .
C35 C -0.3592(7) 0.9744(6) 0.9248(4) 0.061(2) Uani 1 1 d D . .
H35A H -0.3783 0.9192 0.9654 0.073 Uiso 0.579(9) 1 calc PR A 1
H35B H -0.4482 1.0008 0.9086 0.073 Uiso 0.579(9) 1 calc PR A 1
H35C H -0.4252 1.0223 0.9060 0.073 Uiso 0.421(9) 1 d PR A 2
H35D H -0.4127 0.9163 0.9543 0.073 Uiso 0.421(9) 1 d PR A 2
C36A C -0.2370(12) 1.0766(9) 0.9712(7) 0.054(2) Uani 0.579(9) 1 d PDU A 1
H36A H -0.1478 1.0495 0.9841 0.065 Uiso 0.579(9) 1 calc PR A 1
H36B H -0.2205 1.1314 0.9299 0.065 Uiso 0.579(9) 1 calc PR A 1
C37A C -0.2583(13) 1.1399(10) 1.0547(5) 0.055(2) Uani 0.579(9) 1 d PDU A 1
H37A H -0.1732 1.2013 1.0774 0.083 Uiso 0.579(9) 1 calc PR A 1
H37B H -0.2720 1.0879 1.0974 0.083 Uiso 0.579(9) 1 calc PR A 1
H37C H -0.3432 1.1712 1.0431 0.083 Uiso 0.579(9) 1 calc PR A 1
C36B C -0.2356(17) 1.0501(10) 0.9903(10) 0.055(2) Uani 0.421(9) 1 d PDU A 2
H36C H -0.2592 1.0612 1.0489 0.066 Uiso 0.421(9) 1 calc PR A 2
H36D H -0.1450 1.0244 0.9927 0.066 Uiso 0.421(9) 1 calc PR A 2
C37B C -0.2349(17) 1.1521(11) 0.9442(8) 0.055(2) Uani 0.421(9) 1 d PDU A 2
H37D H -0.1578 1.2153 0.9753 0.082 Uiso 0.421(9) 1 calc PR A 2
H37E H -0.3278 1.1726 0.9424 0.082 Uiso 0.421(9) 1 calc PR A 2
H37F H -0.2188 1.1345 0.8852 0.082 Uiso 0.421(9) 1 calc PR A 2
C38 C 0.9468(6) 1.0374(5) 0.2941(3) 0.0427(16) Uani 1 1 d . B .
H38A H 1.0250 0.9973 0.2912 0.051 Uiso 1 1 calc R . .
H38B H 0.9441 1.0587 0.3558 0.051 Uiso 1 1 calc R . .
C39 C 0.9818(6) 1.1437(4) 0.2529(5) 0.066(2) Uani 1 1 d D . .
H39A H 1.0297 1.1237 0.2044 0.079 Uiso 0.355(5) 1 calc PR B 1
H39B H 1.0569 1.1974 0.2962 0.079 Uiso 0.355(5) 1 calc PR B 1
H39C H 1.0137 1.1209 0.1985 0.079 Uiso 0.145(5) 1 calc PR B 2
H39D H 1.0679 1.1928 0.2913 0.079 Uiso 0.145(5) 1 calc PR B 2
H39E H 0.9516 1.1294 0.1893 0.079 Uiso 0.246(6) 1 calc PR C 3
H39F H 1.0851 1.1821 0.2681 0.079 Uiso 0.246(6) 1 calc PR C 3
H39G H 0.9697 1.1256 0.1894 0.079 Uiso 0.254(6) 1 calc PR C 4
H39H H 1.0818 1.1867 0.2758 0.079 Uiso 0.254(6) 1 calc PR C 4
C40A C 0.8777(14) 1.2130(11) 0.2173(12) 0.0345(18) Uani 0.355(5) 1 d PDU B 1
H40A H 0.8020 1.1630 0.1721 0.041 Uiso 0.355(5) 1 calc PR B 1
H40B H 0.8301 1.2377 0.2646 0.041 Uiso 0.355(5) 1 calc PR B 1
C41A C 0.9433(18) 1.3159(11) 0.1792(11) 0.0346(17) Uani 0.355(5) 1 d PDU B 1
H41A H 0.9862 1.2912 0.1297 0.042 Uiso 0.355(5) 1 calc PR B 1
H41B H 1.0222 1.3645 0.2233 0.042 Uiso 0.355(5) 1 calc PR B 1
C42A C 0.8375(13) 1.3866(9) 0.1483(7) 0.0287(19) Uani 0.355(5) 1 d PDU B 1
H42A H 0.7522 1.3361 0.1103 0.034 Uiso 0.355(5) 1 calc PR B 1
H42B H 0.8046 1.4200 0.1992 0.034 Uiso 0.355(5) 1 calc PR B 1
C43A C 0.8994(15) 1.4814(8) 0.0994(7) 0.026(2) Uani 0.355(5) 1 d PDU B 1
H43A H 0.9892 1.5290 0.1352 0.031 Uiso 0.355(5) 1 calc PR B 1
H43B H 0.8300 1.5294 0.0894 0.031 Uiso 0.355(5) 1 calc PR B 1
C44A C 0.9321(18) 1.4355(10) 0.0115(8) 0.035(2) Uani 0.355(5) 1 d PDU B 1
H44A H 0.9904 1.3792 0.0207 0.042 Uiso 0.355(5) 1 calc PR B 1
H44B H 0.8404 1.3968 -0.0272 0.042 Uiso 0.355(5) 1 calc PR B 1
C45A C 1.0126(19) 1.5282(14) -0.0324(8) 0.042(3) Uani 0.355(5) 1 d PDU B 1
H45A H 0.9426 1.5604 -0.0682 0.050 Uiso 0.355(5) 1 calc PR B 1
H45B H 1.0694 1.4956 -0.0711 0.050 Uiso 0.355(5) 1 calc PR B 1
C46A C 1.114(2) 1.6227(15) 0.0354(14) 0.085(5) Uani 0.355(5) 1 d PDU B 1
H46A H 1.1645 1.6814 0.0058 0.127 Uiso 0.355(5) 1 calc PR B 1
H46B H 1.1849 1.5911 0.0700 0.127 Uiso 0.355(5) 1 calc PR B 1
H46C H 1.0580 1.6556 0.0732 0.127 Uiso 0.355(5) 1 calc PR B 1
C40B C 0.880(2) 1.221(2) 0.230(3) 0.0352(19) Uani 0.145(5) 1 d PDU B 2
H40C H 0.7851 1.1737 0.2009 0.042 Uiso 0.145(5) 1 calc PR B 2
H40D H 0.8670 1.2629 0.2838 0.042 Uiso 0.145(5) 1 calc PR B 2
C41B C 0.934(5) 1.305(2) 0.1708(18) 0.0344(19) Uani 0.145(5) 1 d PDU B 2
H41C H 0.8744 1.2826 0.1125 0.041 Uiso 0.145(5) 1 calc PR B 2
H41D H 1.0344 1.3032 0.1657 0.041 Uiso 0.145(5) 1 calc PR B 2
C42B C 0.930(4) 1.4270(16) 0.2043(14) 0.035(2) Uani 0.145(5) 1 d PDU B 2
H42C H 1.0117 1.4578 0.2526 0.042 Uiso 0.145(5) 1 calc PR B 2
H42D H 0.8402 1.4250 0.2276 0.042 Uiso 0.145(5) 1 calc PR B 2
C43B C 0.937(3) 1.5083(12) 0.1354(14) 0.029(2) Uani 0.145(5) 1 d PDU B 2
H43C H 0.9141 1.5792 0.1585 0.035 Uiso 0.145(5) 1 calc PR B 2
H43D H 1.0360 1.5271 0.1229 0.035 Uiso 0.145(5) 1 calc PR B 2
C44B C 0.832(3) 1.456(3) 0.0522(14) 0.030(2) Uani 0.145(5) 1 d PDU B 2
H44C H 0.7660 1.5058 0.0385 0.036 Uiso 0.145(5) 1 calc PR B 2
H44D H 0.7740 1.3825 0.0604 0.036 Uiso 0.145(5) 1 calc PR B 2
C45B C 0.911(4) 1.439(3) -0.0246(16) 0.037(3) Uani 0.145(5) 1 d PDU B 2
H45C H 0.9758 1.3881 -0.0112 0.044 Uiso 0.145(5) 1 calc PR B 2
H45D H 0.8392 1.4018 -0.0766 0.044 Uiso 0.145(5) 1 calc PR B 2
C46B C 0.999(6) 1.549(4) -0.044(3) 0.056(5) Uani 0.145(5) 1 d PDU B 2
H46D H 1.0474 1.5341 -0.0924 0.084 Uiso 0.145(5) 1 calc PR B 2
H46E H 1.0707 1.5862 0.0072 0.084 Uiso 0.145(5) 1 calc PR B 2
H46F H 0.9347 1.5991 -0.0591 0.084 Uiso 0.145(5) 1 calc PR B 2
C47A C 0.8861(19) 1.2091(11) 0.2980(13) 0.035(2) Uani 0.246(6) 1 d PDU B 3
H47A H 0.7843 1.1674 0.2801 0.042 Uiso 0.246(6) 1 calc PR C 3
H47B H 0.9121 1.2116 0.3613 0.042 Uiso 0.246(6) 1 calc PR C 3
C48A C 0.9001(19) 1.3291(10) 0.2774(12) 0.0362(18) Uani 0.246(6) 1 d PDU B 3
H48A H 0.8076 1.3506 0.2798 0.043 Uiso 0.246(6) 1 calc PR C 3
H48B H 0.9186 1.3312 0.2176 0.043 Uiso 0.246(6) 1 calc PR C 3
C49A C 1.020(2) 1.4161(12) 0.3388(10) 0.039(2) Uani 0.246(6) 1 d PDU B 3
H49A H 1.1035 1.4344 0.3092 0.047 Uiso 0.246(6) 1 calc PR C 3
H49B H 0.9860 1.4860 0.3497 0.047 Uiso 0.246(6) 1 calc PR C 3
C50A C 1.0706(19) 1.3820(18) 0.4242(10) 0.047(2) Uani 0.246(6) 1 d PDU B 3
H50A H 1.1598 1.4368 0.4539 0.056 Uiso 0.246(6) 1 calc PR C 3
H50B H 1.0927 1.3070 0.4149 0.056 Uiso 0.246(6) 1 calc PR C 3
C51A C 0.952(2) 1.3775(14) 0.4820(12) 0.055(3) Uani 0.246(6) 1 d PDU B 3
H51A H 0.8609 1.3270 0.4509 0.066 Uiso 0.246(6) 1 calc PR C 3
H51B H 0.9825 1.3477 0.5359 0.066 Uiso 0.246(6) 1 calc PR C 3
C52A C 0.931(3) 1.498(2) 0.5039(16) 0.048(2) Uani 0.246(6) 1 d PDU B 3
H52A H 0.9315 1.5366 0.4517 0.058 Uiso 0.246(6) 1 calc PR C 3
H52B H 0.8371 1.4944 0.5221 0.058 Uiso 0.246(6) 1 calc PR C 3
C53A C 1.052(4) 1.567(2) 0.5765(17) 0.040(4) Uani 0.246(6) 1 d PDU B 3
H53A H 1.0363 1.6427 0.5899 0.060 Uiso 0.246(6) 1 calc PR C 3
H53B H 1.1449 1.5725 0.5578 0.060 Uiso 0.246(6) 1 calc PR C 3
H53C H 1.0514 1.5293 0.6282 0.060 Uiso 0.246(6) 1 calc PR C 3
C47B C 0.8702(14) 1.2126(11) 0.2785(15) 0.035(2) Uani 0.254(6) 1 d PDU B 4
H47C H 0.7779 1.1877 0.2373 0.042 Uiso 0.254(6) 1 calc PR C 4
H47D H 0.8517 1.2022 0.3374 0.042 Uiso 0.254(6) 1 calc PR C 4
C48B C 0.9418(18) 1.3393(9) 0.2749(12) 0.0378(17) Uani 0.254(6) 1 d PDU B 4
H48C H 0.8892 1.3900 0.3024 0.045 Uiso 0.254(6) 1 calc PR C 4
H48D H 0.9421 1.3529 0.2143 0.045 Uiso 0.254(6) 1 calc PR C 4
C49B C 1.1018(15) 1.3599(15) 0.3266(11) 0.048(2) Uani 0.254(6) 1 d PDU B 4
H49C H 1.1307 1.2874 0.3290 0.058 Uiso 0.254(6) 1 calc PR C 4
H49D H 1.1697 1.4095 0.2982 0.058 Uiso 0.254(6) 1 calc PR C 4
C50B C 1.102(2) 1.4166(17) 0.4189(10) 0.042(2) Uani 0.254(6) 1 d PDU B 4
H50C H 1.0703 1.3585 0.4554 0.050 Uiso 0.254(6) 1 calc PR C 4
H50D H 1.2000 1.4600 0.4457 0.050 Uiso 0.254(6) 1 calc PR C 4
C51B C 0.998(3) 1.4960(18) 0.4124(12) 0.043(2) Uani 0.254(6) 1 d PDU B 4
H51C H 1.0523 1.5722 0.4067 0.051 Uiso 0.254(6) 1 calc PR C 4
H51D H 0.9241 1.4686 0.3595 0.051 Uiso 0.254(6) 1 calc PR C 4
C52B C 0.923(3) 1.505(2) 0.4895(14) 0.048(2) Uani 0.254(6) 1 d PDU B 4
H52C H 0.8646 1.4292 0.4937 0.058 Uiso 0.254(6) 1 calc PR C 4
H52D H 0.8562 1.5552 0.4801 0.058 Uiso 0.254(6) 1 calc PR C 4
C53B C 1.028(4) 1.550(3) 0.5751(13) 0.040(4) Uani 0.254(6) 1 d PDU B 4
H53D H 0.9739 1.5554 0.6224 0.060 Uiso 0.254(6) 1 calc PR C 4
H53E H 1.0859 1.6249 0.5715 0.060 Uiso 0.254(6) 1 calc PR C 4
H53F H 1.0916 1.4987 0.5861 0.060 Uiso 0.254(6) 1 calc PR C 4
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'
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_3
C12 N1 C1 108.7(4) .
C12 N1 C29 125.9(4) .
C1 N1 C29 125.3(4) .
C13 N2 C24 108.5(4) .
C13 N2 C38 126.7(4) .
C24 N2 C38 124.7(4) .
C2 C1 N1 129.1(5) .
C2 C1 C6 121.9(5) .
N1 C1 C6 109.0(4) .
C1 C2 C3 117.8(5) .
C1 C2 H2A 121.1 .
C3 C2 H2A 121.1 .
C2 C3 C4 121.3(5) .
C2 C3 H3A 119.3 .
C4 C3 H3A 119.3 .
C5 C4 C3 119.9(5) .
C5 C4 C28 120.5(5) 2_565
C3 C4 C28 119.6(5) 2_565
C4 C5 C6 119.7(5) .
C4 C5 H5A 120.2 .
C6 C5 H5A 120.2 .
C5 C6 C1 119.4(5) .
C5 C6 C7 134.1(5) .
C1 C6 C7 106.4(4) .
C8 C7 C12 119.7(5) .
C8 C7 C6 133.6(5) .
C12 C7 C6 106.6(4) .
C7 C8 C9 119.8(5) .
C7 C8 H8A 120.1 .
C9 C8 H8A 120.1 .
C8 C9 C10 119.4(5) .
C8 C9 C25 121.0(4) .
C10 C9 C25 119.6(5) .
C11 C10 C9 122.0(5) .
C11 C10 H10A 119.0 .
C9 C10 H10A 119.0 .
C10 C11 C12 117.8(5) .
C10 C11 H11A 121.1 .
C12 C11 H11A 121.1 .
N1 C12 C11 129.5(4) .
N1 C12 C7 109.2(4) .
C11 C12 C7 121.3(5) .
N2 C13 C14 129.9(5) .
N2 C13 C18 109.4(4) .
C14 C13 C18 120.8(5) .
C15 C14 C13 118.3(5) .
C15 C14 H14A 120.8 .
C13 C14 H14A 120.8 .
C14 C15 C16 121.7(5) .
C14 C15 H15A 119.2 .
C16 C15 H15A 119.2 .
C17 C16 C15 120.1(5) .
C17 C16 C26 120.2(5) .
C15 C16 C26 119.7(4) .
C16 C17 C18 118.9(5) .
C16 C17 H17A 120.6 .
C18 C17 H17A 120.6 .
C17 C18 C13 120.2(4) .
C17 C18 C19 133.2(4) .
C13 C18 C19 106.5(4) .
C20 C19 C24 119.8(5) .
C20 C19 C18 133.9(5) .
C24 C19 C18 106.3(4) .
C19 C20 C21 118.9(5) .
C19 C20 H20A 120.5 .
C21 C20 H20A 120.5 .
C20 C21 C22 120.2(5) .
C20 C21 C27 119.9(5) .
C22 C21 C27 119.9(5) .
C23 C22 C21 121.9(5) .
C23 C22 H22A 119.0 .
C21 C22 H22A 119.0 .
C22 C23 C24 117.4(5) .
C22 C23 H23A 121.3 .
C24 C23 H23A 121.3 .
C23 C24 N2 129.0(5) .
C23 C24 C19 121.6(5) .
N2 C24 C19 109.3(4) .
C26 C25 C9 178.7(6) .
C25 C26 C16 179.2(6) .
C28 C27 C21 178.5(6) .
C27 C28 C4 177.6(6) 2_565
N1 C29 C30 113.5(4) .
N1 C29 H29A 108.9 .
C30 C29 H29A 108.9 .
N1 C29 H29B 108.9 .
C30 C29 H29B 108.9 .
H29A C29 H29B 107.7 .
C29 C30 C31 112.7(4) .
C29 C30 H30A 109.1 .
C31 C30 H30A 109.1 .
C29 C30 H30B 109.1 .
C31 C30 H30B 109.1 .
H30A C30 H30B 107.8 .
C32 C31 C30 113.0(4) .
C32 C31 H31A 109.0 .
C30 C31 H31A 109.0 .
C32 C31 H31B 109.0 .
C30 C31 H31B 109.0 .
H31A C31 H31B 107.8 .
C31 C32 C33 114.7(5) .
C31 C32 H32A 108.6 .
C33 C32 H32A 108.6 .
C31 C32 H32B 108.6 .
C33 C32 H32B 108.6 .
H32A C32 H32B 107.6 .
C34 C33 C32 113.5(5) .
C34 C33 H33A 108.9 .
C32 C33 H33A 108.9 .
C34 C33 H33B 108.9 .
C32 C33 H33B 108.9 .
H33A C33 H33B 107.7 .
C33 C34 C35 115.0(5) .
C33 C34 H34A 108.5 .
C35 C34 H34A 108.5 .
C33 C34 H34B 108.5 .
C35 C34 H34B 108.5 .
H34A C34 H34B 107.5 .
C34 C35 C36B 117.8(9) .
C34 C35 C36A 113.0(7) .
C34 C35 H35A 109.0 .
C36B C35 H35A 91.9 .
C36A C35 H35A 109.0 .
C34 C35 H35B 109.0 .
C36B C35 H35B 119.2 .
C36A C35 H35B 109.0 .
H35A C35 H35B 107.8 .
C34 C35 H35C 107.7 .
C36B C35 H35C 106.6 .
C36A C35 H35C 93.5 .
H35A C35 H35C 124.0 .
C34 C35 H35D 108.5 .
C36B C35 H35D 108.7 .
C36A C35 H35D 124.7 .
H35B C35 H35D 89.6 .
H35C C35 H35D 107.2 .
C37A C36A C35 118.0(10) .
C37A C36A H36A 107.8 .
C35 C36A H36A 107.8 .
C37A C36A H36B 107.8 .
C35 C36A H36B 107.8 .
H36A C36A H36B 107.2 .
C36A C37A H37A 109.5 .
C36A C37A H37B 109.5 .
H37A C37A H37B 109.5 .
C36A C37A H37C 109.5 .
H37A C37A H37C 109.5 .
H37B C37A H37C 109.5 .
C37B C36B C35 94.0(9) .
C37B C36B H36C 112.9 .
C35 C36B H36C 112.9 .
C37B C36B H36D 112.9 .
C35 C36B H36D 112.9 .
H36C C36B H36D 110.3 .
C36B C37B H37D 109.5 .
C36B C37B H37E 109.5 .
H37D C37B H37E 109.5 .
C36B C37B H37F 109.5 .
H37D C37B H37F 109.5 .
H37E C37B H37F 109.5 .
N2 C38 C39 113.8(5) .
N2 C38 H38A 108.8 .
C39 C38 H38A 108.8 .
N2 C38 H38B 108.8 .
C39 C38 H38B 108.8 .
H38A C38 H38B 107.7 .
C38 C39 C40A 127.7(7) .
C38 C39 C40B 126.5(10) .
C38 C39 C47A 97.3(7) .
C38 C39 C47B 104.2(8) .
C38 C39 H39A 105.4 .
C40A C39 H39A 105.4 .
C40B C39 H39A 112.2 .
C47A C39 H39A 153.5 .
C47B C39 H39A 142.1 .
C38 C39 H39B 105.4 .
C40A C39 H39B 105.4 .
C40B C39 H39B 99.4 .
C47A C39 H39B 80.2 .
C47B C39 H39B 88.2 .
H39A C39 H39B 106.0 .
C38 C39 H39C 105.7 .
C40A C39 H39C 98.5 .
C40B C39 H39C 105.7 .
C47A C39 H39C 147.3 .
C47B C39 H39C 135.2 .
H39B C39 H39C 114.5 .
C38 C39 H39D 105.7 .
C40A C39 H39D 111.0 .
C40B C39 H39D 105.7 .
C47A C39 H39D 89.2 .
C47B C39 H39D 96.8 .
H39A C39 H39D 97.4 .
H39C C39 H39D 106.1 .
C38 C39 H39E 112.3 .
C40B C39 H39E 73.2 .
C47A C39 H39E 112.3 .
C47B C39 H39E 100.2 .
H39B C39 H39E 137.7 .
H39D C39 H39E 132.6 .
C38 C39 H39F 112.3 .
C40A C39 H39F 117.2 .
C40B C39 H39F 114.9 .
C47A C39 H39F 112.3 .
C47B C39 H39F 117.3 .
H39C C39 H39F 80.3 .
H39E C39 H39F 109.9 .
C38 C39 H39G 110.9 .
C40A C39 H39G 75.4 .
C40B C39 H39G 83.0 .
C47A C39 H39G 123.1 .
C47B C39 H39G 110.9 .
H39B C39 H39G 132.3 .
H39D C39 H39G 125.7 .
H39F C39 H39G 101.3 .
C38 C39 H39H 110.9 .
C40A C39 H39H 115.5 .
C40B C39 H39H 112.2 .
C47A C39 H39H 105.0 .
C47B C39 H39H 110.9 .
H39A C39 H39H 79.6 .
H39C C39 H39H 88.3 .
H39E C39 H39H 117.0 .
H39G C39 H39H 108.9 .
C41A C40A C39 116.1(8) .
C41A C40A H40A 108.3 .
C39 C40A H40A 108.3 .
C41A C40A H40B 108.3 .
C39 C40A H40B 108.3 .
H40A C40A H40B 107.4 .
C40A C41A C42A 114.7(10) .
C40A C41A H41A 108.6 .
C42A C41A H41A 108.6 .
C40A C41A H41B 108.6 .
C42A C41A H41B 108.6 .
H41A C41A H41B 107.6 .
C43A C42A C41A 114.4(8) .
C43A C42A H42A 108.7 .
C41A C42A H42A 108.7 .
C43A C42A H42B 108.7 .
C41A C42A H42B 108.7 .
H42A C42A H42B 107.6 .
C42A C43A C44A 112.1(8) .
C42A C43A H43A 109.2 .
C44A C43A H43A 109.2 .
C42A C43A H43B 109.2 .
C44A C43A H43B 109.2 .
H43A C43A H43B 107.9 .
C45A C44A C43A 112.6(8) .
C45A C44A H44A 109.1 .
C43A C44A H44A 109.1 .
C45A C44A H44B 109.1 .
C43A C44A H44B 109.1 .
H44A C44A H44B 107.8 .
C44A C45A C46A 110.8(8) .
C44A C45A H45A 109.5 .
C46A C45A H45A 109.5 .
C44A C45A H45B 109.5 .
C46A C45A H45B 109.5 .
H45A C45A H45B 108.1 .
C45A C46A H46A 109.5 .
C45A C46A H46B 109.5 .
H46A C46A H46B 109.5 .
C45A C46A H46C 109.5 .
H46A C46A H46C 109.5 .
H46B C46A H46C 109.5 .
C41B C40B C39 113.7(11) .
C41B C40B H40C 108.8 .
C39 C40B H40C 108.8 .
C41B C40B H40D 108.8 .
C39 C40B H40D 108.8 .
H40C C40B H40D 107.7 .
C40B C41B C42B 112.8(11) .
C40B C41B H41C 109.0 .
C42B C41B H41C 109.0 .
C40B C41B H41D 109.0 .
C42B C41B H41D 109.0 .
H41C C41B H41D 107.8 .
C41B C42B C43B 114.7(14) .
C41B C42B H42C 108.6 .
C43B C42B H42C 108.6 .
C41B C42B H42D 108.6 .
C43B C42B H42D 108.6 .
H42C C42B H42D 107.6 .
C44B C43B C42B 111.5(10) .
C44B C43B H43C 109.3 .
C42B C43B H43C 109.3 .
C44B C43B H43D 109.3 .
C42B C43B H43D 109.3 .
H43C C43B H43D 108.0 .
C43B C44B C45B 111.8(11) .
C43B C44B H44C 109.3 .
C45B C44B H44C 109.3 .
C43B C44B H44D 109.3 .
C45B C44B H44D 109.3 .
H44C C44B H44D 107.9 .
C46B C45B C44B 112.5(11) .
C46B C45B H45C 109.1 .
C44B C45B H45C 109.1 .
C46B C45B H45D 109.1 .
C44B C45B H45D 109.1 .
H45C C45B H45D 107.8 .
C45B C46B H46D 109.5 .
C45B C46B H46E 109.5 .
H46D C46B H46E 109.5 .
C45B C46B H46F 109.5 .
H46D C46B H46F 109.5 .
H46E C46B H46F 109.5 .
C48A C47A C39 113.7(10) .
C48A C47A H47A 108.8 .
C39 C47A H47A 108.8 .
C48A C47A H47B 108.8 .
C39 C47A H47B 108.8 .
H47A C47A H47B 107.7 .
C47A C48A C49A 113.8(9) .
C47A C48A H48A 108.8 .
C49A C48A H48A 108.8 .
C47A C48A H48B 108.8 .
C49A C48A H48B 108.8 .
H48A C48A H48B 107.7 .
C50A C49A C48A 116.1(9) .
C50A C49A H49A 108.3 .
C48A C49A H49A 108.3 .
C50A C49A H49B 108.3 .
C48A C49A H49B 108.3 .
H49A C49A H49B 107.4 .
C49A C50A C51A 110.4(9) .
C49A C50A H50A 109.6 .
C51A C50A H50A 109.6 .
C49A C50A H50B 109.6 .
C51A C50A H50B 109.6 .
H50A C50A H50B 108.1 .
C52A C51A C50A 108.7(9) .
C52A C51A H51A 110.0 .
C50A C51A H51A 110.0 .
C52A C51A H51B 110.0 .
C50A C51A H51B 110.0 .
H51A C51A H51B 108.3 .
C53A C52A C51A 110.6(10) .
C53A C52A H52A 109.5 .
C51A C52A H52A 109.5 .
C53A C52A H52B 109.5 .
C51A C52A H52B 109.5 .
H52A C52A H52B 108.1 .
C52A C53A H53A 109.5 .
C52A C53A H53B 109.5 .
H53A C53A H53B 109.5 .
C52A C53A H53C 109.5 .
H53A C53A H53C 109.5 .
H53B C53A H53C 109.5 .
C48B C47B C39 105.5(8) .
C48B C47B H47C 110.6 .
C39 C47B H47C 110.6 .
C48B C47B H47D 110.6 .
C39 C47B H47D 110.6 .
H47C C47B H47D 108.8 .
C47B C48B C49B 105.3(8) .
C47B C48B H48C 110.7 .
C49B C48B H48C 110.7 .
C47B C48B H48D 110.7 .
C49B C48B H48D 110.7 .
H48C C48B H48D 108.8 .
C50B C49B C48B 106.4(8) .
C50B C49B H49C 110.4 .
C48B C49B H49C 110.4 .
C50B C49B H49D 110.4 .
C48B C49B H49D 110.4 .
H49C C49B H49D 108.6 .
C51B C50B C49B 108.6(9) .
C51B C50B H50C 110.0 .
C49B C50B H50C 110.0 .
C51B C50B H50D 110.0 .
C49B C50B H50D 110.0 .
H50C C50B H50D 108.4 .
C52B C51B C50B 113.6(10) .
C52B C51B H51C 108.9 .
C50B C51B H51C 108.9 .
C52B C51B H51D 108.9 .
C50B C51B H51D 108.9 .
H51C C51B H51D 107.7 .
C51B C52B C53B 113.0(11) .
C51B C52B H52C 109.0 .
C53B C52B H52C 109.0 .
C51B C52B H52D 109.0 .
C53B C52B H52D 109.0 .
H52C C52B H52D 107.8 .
C52B C53B H53D 109.5 .
C52B C53B H53E 109.5 .
H53D C53B H53E 109.5 .
C52B C53B H53F 109.5 .
H53D C53B H53F 109.5 .
H53E C53B H53F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.375(7) .
N1 C1 1.389(6) .
N1 C29 1.455(6) .
N2 C13 1.384(7) .
N2 C24 1.388(6) .
N2 C38 1.453(7) .
C1 C2 1.385(8) .
C1 C6 1.409(7) .
C2 C3 1.392(7) .
C2 H2A 0.9500 .
C3 C4 1.410(7) .
C3 H3A 0.9500 .
C4 C5 1.386(8) .
C4 C28 1.437(7) 2_565
C5 C6 1.392(7) .
C5 H5A 0.9500 .
C6 C7 1.445(7) .
C7 C8 1.385(8) .
C7 C12 1.410(7) .
C8 C9 1.393(7) .
C8 H8A 0.9500 .
C9 C10 1.401(7) .
C9 C25 1.442(9) .
C10 C11 1.384(8) .
C10 H10A 0.9500 .
C11 C12 1.393(7) .
C11 H11A 0.9500 .
C13 C14 1.391(7) .
C13 C18 1.409(7) .
C14 C15 1.373(7) .
C14 H14A 0.9500 .
C15 C16 1.406(7) .
C15 H15A 0.9500 .
C16 C17 1.384(7) .
C16 C26 1.441(9) .
C17 C18 1.393(7) .
C17 H17A 0.9500 .
C18 C19 1.454(7) .
C19 C20 1.386(7) .
C19 C24 1.411(7) .
C20 C21 1.389(7) .
C20 H20A 0.9500 .
C21 C22 1.398(8) .
C21 C27 1.446(7) .
C22 C23 1.381(7) .
C22 H22A 0.9500 .
C23 C24 1.386(7) .
C23 H23A 0.9500 .
C25 C26 1.202(8) .
C27 C28 1.197(7) .
C28 C4 1.437(7) 2_565
C29 C30 1.518(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.531(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.522(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.528(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.519(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.520(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36B 1.521(10) .
C35 C36A 1.555(10) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 H35C 0.9899 .
C35 H35D 0.9898 .
C36A C37A 1.525(10) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C36B C37B 1.511(11) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B H37D 0.9800 .
C37B H37E 0.9800 .
C37B H37F 0.9800 .
C38 C39 1.515(8) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40A 1.533(9) .
C39 C40B 1.536(11) .
C39 C47A 1.552(10) .
C39 C47B 1.580(10) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 H39C 0.9900 .
C39 H39D 0.9900 .
C39 H39E 0.9900 .
C39 H39F 0.9900 .
C39 H39G 0.9900 .
C39 H39H 0.9900 .
C40A C41A 1.514(10) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A C42A 1.535(10) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A C43A 1.530(9) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A C44A 1.547(9) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A C45A 1.527(9) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
C45A C46A 1.548(10) .
C45A H45A 0.9900 .
C45A H45B 0.9900 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C40B C41B 1.527(11) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B C42B 1.542(11) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B C43B 1.551(10) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B C44B 1.520(11) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B C45B 1.547(11) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
C45B C46B 1.526(11) .
C45B H45C 0.9900 .
C45B H45D 0.9900 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47A C48A 1.524(10) .
C47A H47A 0.9900 .
C47A H47B 0.9900 .
C48A C49A 1.529(10) .
C48A H48A 0.9900 .
C48A H48B 0.9900 .
C49A C50A 1.499(10) .
C49A H49A 0.9900 .
C49A H49B 0.9900 .
C50A C51A 1.564(10) .
C50A H50A 0.9900 .
C50A H50B 0.9900 .
C51A C52A 1.552(11) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C53A 1.536(11) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A H53A 0.9800 .
C53A H53B 0.9800 .
C53A H53C 0.9800 .
C47B C48B 1.571(10) .
C47B H47C 0.9900 .
C47B H47D 0.9900 .
C48B C49B 1.591(10) .
C48B H48C 0.9900 .
C48B H48D 0.9900 .
C49B C50B 1.550(10) .
C49B H49C 0.9900 .
C49B H49D 0.9900 .
C50B C51B 1.543(10) .
C50B H50C 0.9900 .
C50B H50D 0.9900 .
C51B C52B 1.515(10) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.538(11) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B H53D 0.9800 .
C53B H53E 0.9800 .
C53B H53F 0.9800 .
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_4
C12 N1 C1 C2 -177.0(5) . .
C29 N1 C1 C2 4.6(8) . .
C12 N1 C1 C6 0.3(5) . .
C29 N1 C1 C6 -178.2(4) . .
N1 C1 C2 C3 176.9(5) . .
C6 C1 C2 C3 0.0(8) . .
C1 C2 C3 C4 0.0(8) . .
C2 C3 C4 C5 0.0(8) . .
C2 C3 C4 C28 178.6(5) . 2_565
C3 C4 C5 C6 0.0(8) . .
C28 C4 C5 C6 -178.5(5) 2_565 .
C4 C5 C6 C1 -0.1(8) . .
C4 C5 C6 C7 -177.1(5) . .
C2 C1 C6 C5 0.1(8) . .
N1 C1 C6 C5 -177.4(4) . .
C2 C1 C6 C7 177.8(5) . .
N1 C1 C6 C7 0.3(6) . .
C5 C6 C7 C8 0.0(10) . .
C1 C6 C7 C8 -177.3(6) . .
C5 C6 C7 C12 176.5(6) . .
C1 C6 C7 C12 -0.8(6) . .
C12 C7 C8 C9 0.7(7) . .
C6 C7 C8 C9 176.9(5) . .
C7 C8 C9 C10 -0.1(8) . .
C7 C8 C9 C25 -179.0(5) . .
C8 C9 C10 C11 0.0(8) . .
C25 C9 C10 C11 179.0(5) . .
C9 C10 C11 C12 -0.6(8) . .
C1 N1 C12 C11 178.5(5) . .
C29 N1 C12 C11 -3.0(8) . .
C1 N1 C12 C7 -0.8(5) . .
C29 N1 C12 C7 177.6(4) . .
C10 C11 C12 N1 -178.0(5) . .
C10 C11 C12 C7 1.2(7) . .
C8 C7 C12 N1 178.1(4) . .
C6 C7 C12 N1 1.0(6) . .
C8 C7 C12 C11 -1.3(7) . .
C6 C7 C12 C11 -178.4(5) . .
C24 N2 C13 C14 179.4(5) . .
C38 N2 C13 C14 1.3(9) . .
C24 N2 C13 C18 -0.4(6) . .
C38 N2 C13 C18 -178.5(5) . .
N2 C13 C14 C15 -179.4(5) . .
C18 C13 C14 C15 0.4(7) . .
C13 C14 C15 C16 1.0(8) . .
C14 C15 C16 C17 -1.7(8) . .
C14 C15 C16 C26 178.5(5) . .
C15 C16 C17 C18 0.9(7) . .
C26 C16 C17 C18 -179.2(5) . .
C16 C17 C18 C13 0.4(7) . .
C16 C17 C18 C19 178.7(5) . .
N2 C13 C18 C17 178.8(4) . .
C14 C13 C18 C17 -1.1(7) . .
N2 C13 C18 C19 0.1(6) . .
C14 C13 C18 C19 -179.8(4) . .
C17 C18 C19 C20 0.3(10) . .
C13 C18 C19 C20 178.8(5) . .
C17 C18 C19 C24 -178.2(5) . .
C13 C18 C19 C24 0.3(5) . .
C24 C19 C20 C21 -1.3(7) . .
C18 C19 C20 C21 -179.6(5) . .
C19 C20 C21 C22 2.1(8) . .
C19 C20 C21 C27 -177.5(5) . .
C20 C21 C22 C23 -1.8(8) . .
C27 C21 C22 C23 177.8(5) . .
C21 C22 C23 C24 0.7(8) . .
C22 C23 C24 N2 179.5(5) . .
C22 C23 C24 C19 0.1(8) . .
C13 N2 C24 C23 -178.9(5) . .
C38 N2 C24 C23 -0.7(9) . .
C13 N2 C24 C19 0.6(6) . .
C38 N2 C24 C19 178.8(5) . .
C20 C19 C24 C23 0.2(8) . .
C18 C19 C24 C23 179.0(5) . .
C20 C19 C24 N2 -179.3(4) . .
C18 C19 C24 N2 -0.6(6) . .
C12 N1 C29 C30 -97.5(6) . .
C1 N1 C29 C30 80.8(6) . .
N1 C29 C30 C31 167.6(4) . .
C29 C30 C31 C32 -77.2(6) . .
C30 C31 C32 C33 175.7(5) . .
C31 C32 C33 C34 -178.6(5) . .
C32 C33 C34 C35 178.6(5) . .
C33 C34 C35 C36B 174.8(7) . .
C33 C34 C35 C36A -166.6(7) . .
C34 C35 C36A C37A -178.1(8) . .
C36B C35 C36A C37A -68(4) . .
C34 C35 C36B C37B 85.2(12) . .
C36A C35 C36B C37B 7(3) . .
C13 N2 C38 C39 -102.3(6) . .
C24 N2 C38 C39 79.9(7) . .
N2 C38 C39 C40A 38.2(13) . .
N2 C38 C39 C40B 48(2) . .
N2 C38 C39 C47A 80.4(9) . .
N2 C38 C39 C47B 70.2(10) . .
C38 C39 C40A C41A -179.7(11) . .
C40B C39 C40A C41A 96(9) . .
C47A C39 C40A C41A 117.8(19) . .
C47B C39 C40A C41A 121(2) . .
C39 C40A C41A C42A -177.0(13) . .
C40A C41A C42A C43A -172.4(13) . .
C41A C42A C43A C44A 67.1(16) . .
C42A C43A C44A C45A -172.2(12) . .
C43A C44A C45A C46A 33(2) . .
C38 C39 C40B C41B -166.7(19) . .
C40A C39 C40B C41B -65(9) . .
C47A C39 C40B C41B 140(4) . .
C47B C39 C40B C41B 145(5) . .
C39 C40B C41B C42B -130(3) . .
C40B C41B C42B C43B -162(3) . .
C41B C42B C43B C44B 48(4) . .
C42B C43B C44B C45B -116(3) . .
C43B C44B C45B C46B -61(4) . .
C38 C39 C47A C48A 175.8(12) . .
C40A C39 C47A C48A -49.2(13) . .
C40B C39 C47A C48A -45(2) . .
C47B C39 C47A C48A -59(4) . .
C39 C47A C48A C49A -88.6(18) . .
C47A C48A C49A C50A -20(2) . .
C48A C49A C50A C51A -70(2) . .
C49A C50A C51A C52A -65(2) . .
C50A C51A C52A C53A -79(2) . .
C38 C39 C47B C48B 155.4(11) . .
C40A C39 C47B C48B -69.0(15) . .
C40B C39 C47B C48B -62(3) . .
C47A C39 C47B C48B 99(4) . .
C39 C47B C48B C49B -47.8(16) . .
C47B C48B C49B C50B -98.3(18) . .
C48B C49B C50B C51B -36(2) . .
C49B C50B C51B C52B 147.3(18) . .
C50B C51B C52B C53B 60(3) . .
