#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:16:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180069 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/15/7051582.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_7051582
loop_
_publ_author_name
'Jin, Guoxia'
'Jones, Cameron'
'Junk, Peter C.'
'Lippert, Kai-Alexander'
'Rose, Richard P.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis and characterisation of bulky guanidines and
 phosphaguanidines: precursors for low oxidation state metallacycles
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              64
_journal_paper_doi               10.1039/b809120j
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C32 H49 N3'
_chemical_formula_weight         475.74
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.236(4)
_cell_length_b                   16.327(3)
_cell_length_c                   19.536(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5898(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21080
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11498
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0603
_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 w=1/[σ²(Fo²)+(0.0626P)²+1.0980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                6955
_reflns_number_total             11498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809120j.txt
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051582
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
N1 N 0.25522(8) 1.42878(9) 0.20832(9) 0.0229(4) Uani 1 1 d . . .
H1 H 0.2807 1.4740 0.2110 0.027 Uiso 1 1 calc R . .
C1 C 0.28951(10) 1.35492(11) 0.20251(11) 0.0219(5) Uani 1 1 d . . .
N2 N 0.35725(8) 1.34142(9) 0.23048(9) 0.0253(4) Uani 1 1 d . . .
C2 C 0.18061(10) 1.43660(11) 0.21024(11) 0.0228(5) Uani 1 1 d . . .
N3 N 0.24613(8) 1.29426(9) 0.16301(9) 0.0237(4) Uani 1 1 d . . .
C3 C 0.13268(10) 1.48253(11) 0.15648(11) 0.0264(5) Uani 1 1 d . . .
N4 N 0.23926(8) 0.77919(9) 0.27743(9) 0.0247(4) Uani 1 1 d . . .
H4 H 0.2119 0.7351 0.2684 0.030 Uiso 1 1 calc R . .
C4 C 0.05991(10) 1.48513(12) 0.15601(12) 0.0297(5) Uani 1 1 d . . .
H4A H 0.0267 1.5160 0.1204 0.036 Uiso 1 1 calc R . .
N5 N 0.13936(8) 0.86685(9) 0.26679(9) 0.0230(4) Uani 1 1 d . . .
C5 C 0.03550(10) 1.44349(12) 0.20646(12) 0.0310(5) Uani 1 1 d . . .
H5 H -0.0145 1.4436 0.2039 0.037 Uiso 1 1 calc R . .
N6 N 0.25447(8) 0.90894(9) 0.33131(9) 0.0230(4) Uani 1 1 d . . .
C6 C 0.08376(10) 1.40190(12) 0.26041(12) 0.0278(5) Uani 1 1 d . . .
H6 H 0.0667 1.3745 0.2955 0.033 Uiso 1 1 calc R . .
C7 C 0.15729(10) 1.39920(11) 0.26463(11) 0.0238(5) Uani 1 1 d . . .
C8 C 0.15770(10) 1.53031(12) 0.10065(12) 0.0299(5) Uani 1 1 d . . .
H8 H 0.2041 1.5053 0.0972 0.036 Uiso 1 1 calc R . .
C9 C 0.10378(12) 1.52627(16) 0.02656(13) 0.0478(7) Uani 1 1 d . . .
H9A H 0.0918 1.4689 0.0137 0.072 Uiso 1 1 calc R . .
H9B H 0.1254 1.5513 -0.0084 0.072 Uiso 1 1 calc R . .
H9C H 0.0596 1.5560 0.0270 0.072 Uiso 1 1 calc R . .
C10 C 0.17321(12) 1.61929(13) 0.12366(14) 0.0441(6) Uani 1 1 d . . .
H10A H 0.1288 1.6451 0.1285 0.066 Uiso 1 1 calc R . .
H10B H 0.1904 1.6487 0.0877 0.066 Uiso 1 1 calc R . .
H10C H 0.2104 1.6212 0.1695 0.066 Uiso 1 1 calc R . .
C11 C 0.20840(11) 1.35966(12) 0.32936(12) 0.0293(5) Uani 1 1 d . . .
H11 H 0.2590 1.3716 0.3280 0.035 Uiso 1 1 calc R . .
C12 C 0.19943(12) 1.26674(12) 0.32969(13) 0.0387(6) Uani 1 1 d . . .
H12A H 0.1499 1.2533 0.3301 0.058 Uiso 1 1 calc R . .
H12B H 0.2336 1.2438 0.3722 0.058 Uiso 1 1 calc R . .
H12C H 0.2090 1.2435 0.2870 0.058 Uiso 1 1 calc R . .
C13 C 0.19845(12) 1.39592(14) 0.39846(12) 0.0383(6) Uani 1 1 d . . .
H13A H 0.2008 1.4558 0.3965 0.057 Uiso 1 1 calc R . .
H13B H 0.2369 1.3758 0.4391 0.057 Uiso 1 1 calc R . .
H13C H 0.1513 1.3793 0.4039 0.057 Uiso 1 1 calc R . .
C14 C 0.40254(10) 1.39788(11) 0.27714(11) 0.0249(5) Uani 1 1 d . . .
C15 C 0.42943(10) 1.46837(12) 0.25064(11) 0.0256(5) Uani 1 1 d . . .
C16 C 0.47987(10) 1.51702(12) 0.29807(13) 0.0335(5) Uani 1 1 d . . .
H16 H 0.4987 1.5640 0.2807 0.040 Uiso 1 1 calc R . .
C17 C 0.50313(12) 1.49879(13) 0.36964(14) 0.0392(6) Uani 1 1 d . . .
H17 H 0.5371 1.5334 0.4012 0.047 Uiso 1 1 calc R . .
C18 C 0.47683(11) 1.42990(13) 0.39539(13) 0.0364(6) Uani 1 1 d . . .
H18 H 0.4926 1.4179 0.4449 0.044 Uiso 1 1 calc R . .
C19 C 0.42759(10) 1.37782(12) 0.35011(12) 0.0294(5) Uani 1 1 d . . .
C20 C 0.40674(11) 1.49025(12) 0.17177(12) 0.0306(5) Uani 1 1 d . . .
H20 H 0.3652 1.4541 0.1476 0.037 Uiso 1 1 calc R . .
C21 C 0.46833(13) 1.47396(16) 0.13817(15) 0.0558(7) Uani 1 1 d . . .
H21A H 0.5102 1.5077 0.1618 0.084 Uiso 1 1 calc R . .
H21B H 0.4525 1.4877 0.0874 0.084 Uiso 1 1 calc R . .
H21C H 0.4818 1.4160 0.1438 0.084 Uiso 1 1 calc R . .
C22 C 0.38166(13) 1.57896(13) 0.15903(14) 0.0457(6) Uani 1 1 d . . .
H22A H 0.3436 1.5895 0.1824 0.069 Uiso 1 1 calc R . .
H22B H 0.3627 1.5887 0.1077 0.069 Uiso 1 1 calc R . .
H22C H 0.4226 1.6157 0.1787 0.069 Uiso 1 1 calc R . .
C23 C 0.40448(11) 1.29783(13) 0.37746(12) 0.0352(6) Uani 1 1 d . . .
H23 H 0.3549 1.2845 0.3468 0.042 Uiso 1 1 calc R . .
C24 C 0.45476(13) 1.22886(14) 0.36826(15) 0.0521(7) Uani 1 1 d . . .
H24A H 0.5044 1.2414 0.3959 0.078 Uiso 1 1 calc R . .
H24B H 0.4528 1.2236 0.3178 0.078 Uiso 1 1 calc R . .
H24C H 0.4394 1.1773 0.3852 0.078 Uiso 1 1 calc R . .
C25 C 0.40033(13) 1.30189(17) 0.45439(13) 0.0518(7) Uani 1 1 d . . .
H25A H 0.3790 1.2511 0.4662 0.078 Uiso 1 1 calc R . .
H25B H 0.3703 1.3485 0.4599 0.078 Uiso 1 1 calc R . .
H25C H 0.4491 1.3086 0.4865 0.078 Uiso 1 1 calc R . .
C26 C 0.19724(10) 1.31571(12) 0.09299(11) 0.0290(5) Uani 1 1 d . . .
H26 H 0.1759 1.3703 0.0987 0.035 Uiso 1 1 calc R . .
C27 C 0.13481(12) 1.25536(14) 0.07343(13) 0.0429(6) Uani 1 1 d . . .
H27A H 0.1034 1.2640 0.1053 0.052 Uiso 1 1 calc R . .
H27B H 0.1056 1.2661 0.0240 0.052 Uiso 1 1 calc R . .
C28 C 0.16014(13) 1.16708(14) 0.07931(13) 0.0459(7) Uani 1 1 d . . .
H28A H 0.1871 1.1561 0.0438 0.055 Uiso 1 1 calc R . .
H28B H 0.1178 1.1299 0.0693 0.055 Uiso 1 1 calc R . .
C29 C 0.20860(13) 1.15120(13) 0.15378(13) 0.0420(6) Uani 1 1 d . . .
H29A H 0.2262 1.0940 0.1568 0.050 Uiso 1 1 calc R . .
H29B H 0.1800 1.1577 0.1885 0.050 Uiso 1 1 calc R . .
C30 C 0.27374(11) 1.20954(11) 0.17378(13) 0.0316(5) Uani 1 1 d . . .
H30 H 0.2967 1.2027 0.2260 0.038 Uiso 1 1 calc R . .
C31 C 0.23519(13) 1.32565(14) 0.03400(13) 0.0419(6) Uani 1 1 d . . .
H31A H 0.2771 1.3619 0.0506 0.063 Uiso 1 1 calc R . .
H31B H 0.2014 1.3495 -0.0083 0.063 Uiso 1 1 calc R . .
H31C H 0.2513 1.2719 0.0220 0.063 Uiso 1 1 calc R . .
C32 C 0.33110(12) 1.18610(14) 0.13587(14) 0.0463(7) Uani 1 1 d . . .
H32A H 0.3072 1.1720 0.0862 0.069 Uiso 1 1 calc R . .
H32B H 0.3588 1.1389 0.1598 0.069 Uiso 1 1 calc R . .
H32C H 0.3639 1.2325 0.1374 0.069 Uiso 1 1 calc R . .
C33 C 0.20735(10) 0.85169(11) 0.29031(10) 0.0208(4) Uani 1 1 d . . .
C34 C 0.31403(10) 0.77092(11) 0.27778(11) 0.0243(5) Uani 1 1 d . . .
C35 C 0.34073(10) 0.81508(12) 0.22881(12) 0.0283(5) Uani 1 1 d . . .
C36 C 0.41487(11) 0.81154(12) 0.23543(13) 0.0336(5) Uani 1 1 d . . .
H36 H 0.4343 0.8423 0.2037 0.040 Uiso 1 1 calc R . .
C37 C 0.46020(11) 0.76432(13) 0.28712(13) 0.0362(6) Uani 1 1 d . . .
H37 H 0.5107 0.7638 0.2916 0.043 Uiso 1 1 calc R . .
C38 C 0.43276(11) 0.71756(13) 0.33261(13) 0.0353(6) Uani 1 1 d . . .
H38 H 0.4644 0.6837 0.3670 0.042 Uiso 1 1 calc R . .
C39 C 0.35912(10) 0.71934(11) 0.32872(12) 0.0281(5) Uani 1 1 d . . .
C40 C 0.29170(11) 0.86137(15) 0.16703(13) 0.0398(6) Uani 1 1 d . . .
H40 H 0.2429 0.8656 0.1757 0.048 Uiso 1 1 calc R . .
C41 C 0.2834(2) 0.81342(18) 0.09879(18) 0.0997(12) Uani 1 1 d U . .
H41A H 0.3284 0.8165 0.0847 0.150 Uiso 1 1 calc R . .
H41B H 0.2437 0.8367 0.0610 0.150 Uiso 1 1 calc R . .
H41C H 0.2726 0.7561 0.1065 0.150 Uiso 1 1 calc R . .
C42 C 0.31600(18) 0.94540(15) 0.15602(18) 0.0850(11) Uani 1 1 d . . .
H42A H 0.3619 0.9425 0.1436 0.127 Uiso 1 1 calc R . .
H42B H 0.3226 0.9772 0.1999 0.127 Uiso 1 1 calc R . .
H42C H 0.2795 0.9719 0.1173 0.127 Uiso 1 1 calc R . .
C43 C 0.32822(11) 0.66552(12) 0.37673(12) 0.0327(5) Uani 1 1 d . . .
H43 H 0.2835 0.6926 0.3824 0.039 Uiso 1 1 calc R . .
C44 C 0.37956(13) 0.65315(16) 0.45056(14) 0.0540(7) Uani 1 1 d . . .
H44A H 0.4225 0.6233 0.4467 0.081 Uiso 1 1 calc R . .
H44B H 0.3552 0.6216 0.4798 0.081 Uiso 1 1 calc R . .
H44C H 0.3941 0.7066 0.4728 0.081 Uiso 1 1 calc R . .
C45 C 0.30643(12) 0.58237(12) 0.34111(14) 0.0429(6) Uani 1 1 d . . .
H45A H 0.2713 0.5905 0.2946 0.064 Uiso 1 1 calc R . .
H45B H 0.2847 0.5487 0.3712 0.064 Uiso 1 1 calc R . .
H45C H 0.3494 0.5547 0.3346 0.064 Uiso 1 1 calc R . .
C46 C 0.09166(10) 0.81182(11) 0.22008(11) 0.0235(5) Uani 1 1 d . . .
C47 C 0.06381(10) 0.83396(12) 0.14788(12) 0.0271(5) Uani 1 1 d . . .
C48 C 0.01229(11) 0.78395(13) 0.10362(13) 0.0356(5) Uani 1 1 d . . .
H48 H -0.0063 0.7979 0.0548 0.043 Uiso 1 1 calc R . .
C49 C -0.01248(11) 0.71421(13) 0.12927(14) 0.0392(6) Uani 1 1 d . . .
H49 H -0.0480 0.6808 0.0983 0.047 Uiso 1 1 calc R . .
C50 C 0.01449(11) 0.69320(12) 0.19999(14) 0.0347(6) Uani 1 1 d . . .
H50 H -0.0030 0.6452 0.2172 0.042 Uiso 1 1 calc R . .
C51 C 0.06661(10) 0.74042(11) 0.24676(12) 0.0262(5) Uani 1 1 d . . .
C52 C 0.08682(11) 0.91426(12) 0.12093(12) 0.0314(5) Uani 1 1 d . . .
H52 H 0.1382 0.9244 0.1484 0.038 Uiso 1 1 calc R . .
C53 C 0.08421(15) 0.91323(16) 0.04220(14) 0.0578(7) Uani 1 1 d . . .
H53A H 0.1115 0.8660 0.0325 0.087 Uiso 1 1 calc R . .
H53B H 0.1057 0.9638 0.0302 0.087 Uiso 1 1 calc R . .
H53C H 0.0338 0.9092 0.0133 0.087 Uiso 1 1 calc R . .
C54 C 0.04195(12) 0.98475(13) 0.13732(14) 0.0437(6) Uani 1 1 d . . .
H54A H -0.0092 0.9755 0.1129 0.066 Uiso 1 1 calc R . .
H54B H 0.0578 1.0363 0.1207 0.066 Uiso 1 1 calc R . .
H54C H 0.0485 0.9877 0.1888 0.066 Uiso 1 1 calc R . .
C55 C 0.09288(11) 0.71688(12) 0.32487(12) 0.0323(5) Uani 1 1 d . . .
H55 H 0.1367 0.7506 0.3472 0.039 Uiso 1 1 calc R . .
C56 C 0.11426(13) 0.62714(13) 0.33628(14) 0.0467(6) Uani 1 1 d . . .
H56A H 0.1362 0.6171 0.3871 0.070 Uiso 1 1 calc R . .
H56B H 0.1492 0.6138 0.3097 0.070 Uiso 1 1 calc R . .
H56C H 0.0712 0.5927 0.3193 0.070 Uiso 1 1 calc R . .
C57 C 0.03540(16) 0.73694(18) 0.36296(16) 0.0729(10) Uani 1 1 d . . .
H57A H 0.0241 0.7956 0.3582 0.109 Uiso 1 1 calc R . .
H57B H 0.0537 0.7229 0.4135 0.109 Uiso 1 1 calc R . .
H57C H -0.0085 0.7052 0.3416 0.109 Uiso 1 1 calc R . .
C58 C 0.30043(10) 0.88218(12) 0.40136(11) 0.0277(5) Uani 1 1 d . . .
H58 H 0.3185 0.8263 0.3942 0.033 Uiso 1 1 calc R . .
C59 C 0.36670(11) 0.93704(12) 0.42447(13) 0.0353(5) Uani 1 1 d . . .
H59A H 0.3937 0.9233 0.4740 0.042 Uiso 1 1 calc R . .
H59B H 0.3988 0.9263 0.3937 0.042 Uiso 1 1 calc R . .
C60 C 0.34713(12) 1.02749(13) 0.42034(13) 0.0409(6) Uani 1 1 d . . .
H60A H 0.3918 1.0610 0.4322 0.049 Uiso 1 1 calc R . .
H60B H 0.3199 1.0402 0.4552 0.049 Uiso 1 1 calc R . .
C61 C 0.30116(12) 1.04813(12) 0.34530(13) 0.0401(6) Uani 1 1 d . . .
H61A H 0.3303 1.0395 0.3113 0.048 Uiso 1 1 calc R . .
H61B H 0.2874 1.1067 0.3434 0.048 Uiso 1 1 calc R . .
C62 C 0.23228(11) 0.99561(11) 0.32246(13) 0.0310(5) Uani 1 1 d . . .
H62 H 0.2109 1.0049 0.2703 0.037 Uiso 1 1 calc R . .
C63 C 0.25978(12) 0.87353(14) 0.45844(12) 0.0385(6) Uani 1 1 d . . .
H63A H 0.2513 0.9279 0.4757 0.058 Uiso 1 1 calc R . .
H63B H 0.2888 0.8408 0.4982 0.058 Uiso 1 1 calc R . .
H63C H 0.2133 0.8463 0.4378 0.058 Uiso 1 1 calc R . .
C64 C 0.17566(12) 1.02329(13) 0.35937(14) 0.0428(6) Uani 1 1 d . . .
H64A H 0.1370 0.9824 0.3515 0.064 Uiso 1 1 calc R . .
H64B H 0.1553 1.0760 0.3396 0.064 Uiso 1 1 calc R . .
H64C H 0.1985 1.0292 0.4106 0.064 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
C1 N1 C2 124.86(14) . . ?
N2 C1 N3 119.91(16) . . ?
N2 C1 N1 124.10(17) . . ?
N3 C1 N1 115.99(16) . . ?
C1 N2 C14 122.28(16) . . ?
C7 C2 C3 121.12(16) . . ?
C7 C2 N1 120.43(17) . . ?
C3 C2 N1 118.46(17) . . ?
C1 N3 C26 118.67(15) . . ?
C1 N3 C30 116.94(16) . . ?
C26 N3 C30 117.89(16) . . ?
C4 C3 C2 118.02(18) . . ?
C4 C3 C8 119.56(19) . . ?
C2 C3 C8 122.40(16) . . ?
C33 N4 C34 124.69(15) . . ?
C5 C4 C3 121.1(2) . . ?
C33 N5 C46 121.39(15) . . ?
C6 C5 C4 119.91(18) . . ?
C33 N6 C62 117.11(16) . . ?
C33 N6 C58 117.60(15) . . ?
C62 N6 C58 118.23(16) . . ?
C5 C6 C7 121.33(19) . . ?
C6 C7 C2 118.20(19) . . ?
C6 C7 C11 118.47(17) . . ?
C2 C7 C11 123.25(16) . . ?
C3 C8 C10 110.58(18) . . ?
C3 C8 C9 112.91(17) . . ?
C10 C8 C9 110.23(18) . . ?
C7 C11 C12 112.25(18) . . ?
C7 C11 C13 111.12(16) . . ?
C12 C11 C13 109.76(17) . . ?
C19 C14 N2 118.51(17) . . ?
C19 C14 C15 120.01(18) . . ?
N2 C14 C15 121.05(19) . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 C20 119.50(18) . . ?
C14 C15 C20 121.90(18) . . ?
C17 C16 C15 121.6(2) . . ?
C16 C17 C18 119.7(2) . . ?
C17 C18 C19 121.2(2) . . ?
C18 C19 C14 118.85(19) . . ?
C18 C19 C23 120.9(2) . . ?
C14 C19 C23 120.12(19) . . ?
C15 C20 C22 112.17(18) . . ?
C15 C20 C21 110.73(18) . . ?
C22 C20 C21 110.06(18) . . ?
C19 C23 C24 109.60(16) . . ?
C19 C23 C25 114.0(2) . . ?
C24 C23 C25 110.8(2) . . ?
N3 C26 C27 109.72(17) . . ?
N3 C26 C31 114.14(17) . . ?
C27 C26 C31 112.77(18) . . ?
C28 C27 C26 112.50(18) . . ?
C27 C28 C29 109.55(19) . . ?
C28 C29 C30 112.33(18) . . ?
N3 C30 C29 107.98(17) . . ?
N3 C30 C32 116.27(17) . . ?
C29 C30 C32 111.51(18) . . ?
N5 C33 N4 123.84(17) . . ?
N5 C33 N6 120.89(16) . . ?
N4 C33 N6 115.27(16) . . ?
C35 C34 C39 121.33(17) . . ?
C35 C34 N4 120.03(18) . . ?
C39 C34 N4 118.63(17) . . ?
C36 C35 C34 118.1(2) . . ?
C36 C35 C40 119.36(19) . . ?
C34 C35 C40 122.37(17) . . ?
C37 C36 C35 121.1(2) . . ?
C36 C37 C38 120.32(19) . . ?
C37 C38 C39 121.0(2) . . ?
C38 C39 C34 117.98(19) . . ?
C38 C39 C43 121.14(19) . . ?
C34 C39 C43 120.86(17) . . ?
C42 C40 C35 115.2(2) . . ?
C42 C40 C41 108.1(2) . . ?
C35 C40 C41 109.6(2) . . ?
C44 C43 C39 113.56(18) . . ?
C44 C43 C45 109.78(19) . . ?
C39 C43 C45 109.67(18) . . ?
C47 C46 C51 120.37(18) . . ?
C47 C46 N5 118.67(17) . . ?
C51 C46 N5 120.63(19) . . ?
C48 C47 C46 118.77(19) . . ?
C48 C47 C52 121.1(2) . . ?
C46 C47 C52 119.98(18) . . ?
C49 C48 C47 121.2(2) . . ?
C50 C49 C48 119.8(2) . . ?
C49 C50 C51 121.7(2) . . ?
C50 C51 C46 118.2(2) . . ?
C50 C51 C55 120.01(19) . . ?
C46 C51 C55 121.74(18) . . ?
C47 C52 C54 109.98(16) . . ?
C47 C52 C53 114.03(19) . . ?
C54 C52 C53 110.92(19) . . ?
C51 C55 C56 113.11(19) . . ?
C51 C55 C57 110.49(18) . . ?
C56 C55 C57 109.72(19) . . ?
N6 C58 C59 109.84(16) . . ?
N6 C58 C63 113.95(16) . . ?
C59 C58 C63 113.07(18) . . ?
C60 C59 C58 112.41(17) . . ?
C59 C60 C61 109.57(19) . . ?
C60 C61 C62 112.34(18) . . ?
N6 C62 C64 116.66(17) . . ?
N6 C62 C61 107.63(16) . . ?
C64 C62 C61 111.51(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.394(2) . ?
N1 C2 1.451(2) . ?
C1 N2 1.285(2) . ?
C1 N3 1.385(2) . ?
N2 C14 1.415(2) . ?
C2 C7 1.402(3) . ?
C2 C3 1.407(3) . ?
N3 C26 1.472(3) . ?
N3 C30 1.476(2) . ?
C3 C4 1.398(3) . ?
C3 C8 1.523(3) . ?
N4 C33 1.388(2) . ?
N4 C34 1.443(2) . ?
C4 C5 1.382(3) . ?
N5 C33 1.285(2) . ?
N5 C46 1.421(2) . ?
C5 C6 1.376(3) . ?
N6 C33 1.392(2) . ?
N6 C62 1.474(2) . ?
N6 C58 1.476(3) . ?
C6 C7 1.395(2) . ?
C7 C11 1.515(3) . ?
C8 C10 1.526(3) . ?
C8 C9 1.532(3) . ?
C11 C12 1.527(3) . ?
C11 C13 1.534(3) . ?
C14 C19 1.412(3) . ?
C14 C15 1.417(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.523(3) . ?
C16 C17 1.378(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.393(3) . ?
C19 C23 1.523(3) . ?
C20 C22 1.525(3) . ?
C20 C21 1.528(3) . ?
C23 C24 1.527(3) . ?
C23 C25 1.528(3) . ?
C26 C27 1.519(3) . ?
C26 C31 1.533(3) . ?
C27 C28 1.516(3) . ?
C28 C29 1.518(3) . ?
C29 C30 1.536(3) . ?
C30 C32 1.537(3) . ?
C34 C35 1.404(3) . ?
C34 C39 1.406(3) . ?
C35 C36 1.397(3) . ?
C35 C40 1.513(3) . ?
C36 C37 1.374(3) . ?
C37 C38 1.382(3) . ?
C38 C39 1.398(3) . ?
C39 C43 1.521(3) . ?
C40 C42 1.484(3) . ?
C40 C41 1.516(4) . ?
C43 C44 1.520(3) . ?
C43 C45 1.530(3) . ?
C46 C47 1.411(3) . ?
C46 C51 1.415(3) . ?
C47 C48 1.387(3) . ?
C47 C52 1.523(3) . ?
C48 C49 1.381(3) . ?
C49 C50 1.379(3) . ?
C50 C51 1.389(3) . ?
C51 C55 1.519(3) . ?
C52 C54 1.525(3) . ?
C52 C53 1.525(3) . ?
C55 C56 1.522(3) . ?
C55 C57 1.529(3) . ?
C58 C59 1.521(3) . ?
C58 C63 1.535(3) . ?
C59 C60 1.521(3) . ?
C60 C61 1.526(3) . ?
C61 C62 1.537(3) . ?
C62 C64 1.531(3) . ?
