#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:25:51 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178623 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/34/4073464.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_4073464
loop_
_publ_author_name
'Green, Shaun P.'
'Jones, Cameron'
'Mills, David P.'
'Stasch, Andreas'
_publ_section_title
;
 Group 9 and 11 Metal(I) Gallyl Complexes Stabilized by N-Heterocyclic
 Carbene Coordination: First Structural Characterization of
 Ga-M (M = Cu or Ag) Bonds
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3424
_journal_paper_doi               10.1021/om700345m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C50 H67 Ag Ga N4'
_chemical_formula_weight         901.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.104(3)
_cell_length_b                   22.068(4)
_cell_length_c                   16.348(3)
_cell_measurement_temperature    150(2)
_cell_volume                     4823.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20118
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10476
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+3.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                8701
_reflns_number_total             10476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700345m-file001.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        4824.2(17)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4073464
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ag1 Ag 0.524396(11) 0.058902(7) 0.652370(11) 0.02311(5) Uani 1 1 d . . .
Ga1 Ga 0.403677(16) 0.121117(10) 0.690220(16) 0.02211(6) Uani 1 1 d . . .
N1 N 0.41927(13) 0.19862(8) 0.74225(13) 0.0282(4) Uani 1 1 d . . .
C1 C 0.34026(17) 0.21206(11) 0.77333(17) 0.0338(6) Uani 1 1 d . . .
H1 H 0.3375 0.2488 0.8027 0.041 Uiso 1 1 calc R . .
N2 N 0.28226(12) 0.11772(8) 0.71586(12) 0.0245(4) Uani 1 1 d . . .
C2 C 0.26835(16) 0.16964(10) 0.75895(16) 0.0304(5) Uani 1 1 d . . .
H2 H 0.2113 0.1748 0.7772 0.036 Uiso 1 1 calc R . .
N3 N 0.73316(13) 0.04127(8) 0.62797(12) 0.0235(4) Uani 1 1 d . . .
C3 C 0.51056(16) 0.23172(10) 0.76963(16) 0.0284(5) Uani 1 1 d . . .
N4 N 0.69183(13) -0.04045(8) 0.67798(12) 0.0253(4) Uani 1 1 d . . .
C4 C 0.57972(17) 0.22038(10) 0.85153(16) 0.0321(5) Uani 1 1 d . . .
C5 C 0.67215(19) 0.24971(12) 0.87417(18) 0.0409(6) Uani 1 1 d . . .
H5 H 0.7196 0.2428 0.9295 0.049 Uiso 1 1 calc R . .
C6 C 0.69543(19) 0.28840(11) 0.8176(2) 0.0433(7) Uani 1 1 d . . .
H6 H 0.7589 0.3078 0.8338 0.052 Uiso 1 1 calc R . .
C7 C 0.62743(19) 0.29924(11) 0.73741(19) 0.0398(6) Uani 1 1 d . . .
H7 H 0.6449 0.3258 0.6988 0.048 Uiso 1 1 calc R . .
C8 C 0.53319(18) 0.27184(10) 0.71182(17) 0.0322(5) Uani 1 1 d . . .
C9 C 0.5581(2) 0.17400(12) 0.91192(17) 0.0421(6) Uani 1 1 d . . .
H9 H 0.4857 0.1630 0.8880 0.051 Uiso 1 1 calc R . .
C10 C 0.6187(2) 0.11618(13) 0.91499(19) 0.0514(7) Uani 1 1 d . . .
H10A H 0.6024 0.0991 0.8568 0.077 Uiso 1 1 calc R . .
H10B H 0.6023 0.0867 0.9532 0.077 Uiso 1 1 calc R . .
H10C H 0.6902 0.1257 0.9369 0.077 Uiso 1 1 calc R . .
C11 C 0.5764(3) 0.19876(16) 1.0035(2) 0.0772(11) Uani 1 1 d . . .
H11A H 0.6470 0.2097 1.0289 0.116 Uiso 1 1 calc R . .
H11B H 0.5589 0.1677 1.0391 0.116 Uiso 1 1 calc R . .
H11C H 0.5348 0.2347 1.0009 0.116 Uiso 1 1 calc R . .
C12 C 0.4571(2) 0.28605(12) 0.62455(18) 0.0425(6) Uani 1 1 d . . .
H12 H 0.4091 0.2513 0.6096 0.051 Uiso 1 1 calc R . .
C13 C 0.3975(3) 0.3418(2) 0.6313(3) 0.0965(15) Uani 1 1 d . . .
H13A H 0.3684 0.3362 0.6778 0.145 Uiso 1 1 calc R . .
H13B H 0.3439 0.3480 0.5766 0.145 Uiso 1 1 calc R . .
H13C H 0.4416 0.3773 0.6438 0.145 Uiso 1 1 calc R . .
C14 C 0.5008(3) 0.29239(18) 0.5515(2) 0.0727(10) Uani 1 1 d . . .
H14A H 0.4465 0.2964 0.4967 0.109 Uiso 1 1 calc R . .
H14B H 0.5408 0.2564 0.5495 0.109 Uiso 1 1 calc R . .
H14C H 0.5434 0.3285 0.5609 0.109 Uiso 1 1 calc R . .
C15 C 0.21725(15) 0.06704(10) 0.70549(14) 0.0228(4) Uani 1 1 d . . .
C16 C 0.24730(16) 0.01683(11) 0.76058(15) 0.0286(5) Uani 1 1 d . . .
C17 C 0.18508(18) -0.03381(12) 0.74633(16) 0.0361(6) Uani 1 1 d . . .
H17 H 0.2042 -0.0678 0.7836 0.043 Uiso 1 1 calc R . .
C18 C 0.09612(18) -0.03534(11) 0.67898(17) 0.0357(6) Uani 1 1 d . . .
H18 H 0.0551 -0.0705 0.6695 0.043 Uiso 1 1 calc R . .
C19 C 0.06713(16) 0.01435(10) 0.62554(15) 0.0279(5) Uani 1 1 d . . .
H19 H 0.0059 0.0130 0.5793 0.034 Uiso 1 1 calc R . .
C20 C 0.12575(15) 0.06643(10) 0.63790(14) 0.0227(4) Uani 1 1 d . . .
C21 C 0.34405(18) 0.01781(13) 0.83653(16) 0.0396(6) Uani 1 1 d . . .
H21 H 0.3841 0.0532 0.8277 0.048 Uiso 1 1 calc R . .
C22 C 0.4069(2) -0.03796(19) 0.8410(2) 0.0806(12) Uani 1 1 d . . .
H22A H 0.4703 -0.0335 0.8879 0.121 Uiso 1 1 calc R . .
H22B H 0.4203 -0.0432 0.7862 0.121 Uiso 1 1 calc R . .
H22C H 0.3711 -0.0735 0.8519 0.121 Uiso 1 1 calc R . .
C23 C 0.3230(2) 0.02833(19) 0.92044(19) 0.0732(11) Uani 1 1 d . . .
H23A H 0.2832 -0.0054 0.9311 0.110 Uiso 1 1 calc R . .
H23B H 0.2858 0.0663 0.9169 0.110 Uiso 1 1 calc R . .
H23C H 0.3863 0.0309 0.9678 0.110 Uiso 1 1 calc R . .
C24 C 0.09423(15) 0.12027(10) 0.57691(15) 0.0270(5) Uani 1 1 d . . .
H24 H 0.1258 0.1574 0.6093 0.032 Uiso 1 1 calc R . .
C25 C 0.13387(18) 0.11277(11) 0.50055(16) 0.0343(6) Uani 1 1 d . . .
H25A H 0.2070 0.1099 0.5219 0.052 Uiso 1 1 calc R . .
H25B H 0.1139 0.1478 0.4621 0.052 Uiso 1 1 calc R . .
H25C H 0.1061 0.0758 0.4688 0.052 Uiso 1 1 calc R . .
C26 C -0.01943(17) 0.13035(12) 0.54470(18) 0.0392(6) Uani 1 1 d . . .
H26A H -0.0521 0.0959 0.5090 0.059 Uiso 1 1 calc R . .
H26B H -0.0347 0.1676 0.5104 0.059 Uiso 1 1 calc R . .
H26C H -0.0440 0.1340 0.5942 0.059 Uiso 1 1 calc R . .
C27 C 0.65564(15) 0.01439(9) 0.64635(14) 0.0235(4) Uani 1 1 d . . .
C28 C 0.81606(16) 0.00351(10) 0.64855(16) 0.0317(5) Uani 1 1 d . . .
H28 H 0.8791 0.0124 0.6420 0.038 Uiso 1 1 calc R . .
C29 C 0.79029(17) -0.04785(11) 0.67940(17) 0.0324(5) Uani 1 1 d . . .
H29 H 0.8312 -0.0826 0.6985 0.039 Uiso 1 1 calc R . .
C30 C 0.73092(15) 0.10014(10) 0.58874(15) 0.0242(5) Uani 1 1 d . . .
C31 C 0.74741(16) 0.15151(10) 0.64144(15) 0.0272(5) Uani 1 1 d . . .
C32 C 0.74904(16) 0.20730(10) 0.60187(16) 0.0298(5) Uani 1 1 d . . .
H32 H 0.7597 0.2431 0.6359 0.036 Uiso 1 1 calc R . .
C33 C 0.73557(17) 0.21219(11) 0.51431(16) 0.0316(5) Uani 1 1 d . . .
C34 C 0.71896(16) 0.15993(11) 0.46486(15) 0.0302(5) Uani 1 1 d . . .
H34 H 0.7094 0.1631 0.4048 0.036 Uiso 1 1 calc R . .
C35 C 0.71587(15) 0.10300(10) 0.50045(15) 0.0267(5) Uani 1 1 d . . .
C36 C 0.7615(2) 0.14801(12) 0.73632(16) 0.0377(6) Uani 1 1 d . . .
H36A H 0.6965 0.1522 0.7457 0.057 Uiso 1 1 calc R . .
H36B H 0.8059 0.1807 0.7664 0.057 Uiso 1 1 calc R . .
H36C H 0.7911 0.1088 0.7588 0.057 Uiso 1 1 calc R . .
C37 C 0.7378(2) 0.27355(12) 0.47332(19) 0.0471(7) Uani 1 1 d . . .
H37A H 0.7300 0.3055 0.5123 0.071 Uiso 1 1 calc R . .
H37B H 0.6830 0.2761 0.4186 0.071 Uiso 1 1 calc R . .
H37C H 0.8018 0.2787 0.4625 0.071 Uiso 1 1 calc R . .
C38 C 0.6966(2) 0.04730(11) 0.44433(17) 0.0387(6) Uani 1 1 d . . .
H38A H 0.6761 0.0594 0.3835 0.058 Uiso 1 1 calc R . .
H38B H 0.6434 0.0232 0.4551 0.058 Uiso 1 1 calc R . .
H38C H 0.7579 0.0230 0.4579 0.058 Uiso 1 1 calc R . .
C39 C 0.63526(15) -0.08660(10) 0.70490(15) 0.0248(5) Uani 1 1 d . . .
C40 C 0.64718(17) -0.09246(10) 0.79255(15) 0.0302(5) Uani 1 1 d . . .
C41 C 0.59610(18) -0.13965(11) 0.81729(16) 0.0348(6) Uani 1 1 d . . .
H41 H 0.6021 -0.1441 0.8765 0.042 Uiso 1 1 calc R . .
C42 C 0.53706(17) -0.18007(11) 0.75821(17) 0.0339(5) Uani 1 1 d . . .
C43 C 0.52683(16) -0.17226(11) 0.67146(16) 0.0313(5) Uani 1 1 d . . .
H43 H 0.4857 -0.1995 0.6303 0.038 Uiso 1 1 calc R . .
C44 C 0.57518(16) -0.12554(10) 0.64310(15) 0.0285(5) Uani 1 1 d . . .
C45 C 0.56391(19) -0.11864(12) 0.54914(16) 0.0402(6) Uani 1 1 d . . .
H45A H 0.5390 -0.0779 0.5298 0.060 Uiso 1 1 calc R . .
H45B H 0.5164 -0.1489 0.5157 0.060 Uiso 1 1 calc R . .
H45C H 0.6289 -0.1246 0.5406 0.060 Uiso 1 1 calc R . .
C46 C 0.4836(2) -0.23147(13) 0.7864(2) 0.0518(7) Uani 1 1 d . . .
H46A H 0.4152 -0.2190 0.7809 0.078 Uiso 1 1 calc R . .
H46B H 0.5193 -0.2417 0.8467 0.078 Uiso 1 1 calc R . .
H46C H 0.4818 -0.2670 0.7499 0.078 Uiso 1 1 calc R . .
C47 C 0.7111(2) -0.04916(14) 0.85820(18) 0.0517(7) Uani 1 1 d . . .
H47A H 0.7785 -0.0480 0.8531 0.078 Uiso 1 1 calc R . .
H47B H 0.7151 -0.0627 0.9163 0.078 Uiso 1 1 calc R . .
H47C H 0.6815 -0.0086 0.8480 0.078 Uiso 1 1 calc R . .
C48 C 0.9825(3) -0.02310(17) 1.0225(2) 0.0745(10) Uani 1 1 d D . .
H48A H 0.9157 -0.0095 1.0225 0.089 Uiso 1 1 calc R A 1
H48B H 0.9709 -0.0592 0.9845 0.089 Uiso 1 1 calc R A 1
C49 C 1.0311(6) -0.0452(3) 1.1071(4) 0.067(2) Uani 0.591(12) 1 d PD B 1
H49A H 1.0568 -0.0096 1.1445 0.081 Uiso 0.591(12) 1 calc PR B 1
H49B H 1.0901 -0.0687 1.1051 0.081 Uiso 0.591(12) 1 calc PR B 1
C50 C 0.9751(18) -0.0838(9) 1.1519(17) 0.069(5) Uani 0.591(12) 1 d PD B 1
H50A H 0.9171 -0.0614 1.1566 0.103 Uiso 0.591(12) 1 calc PR B 1
H50B H 1.0192 -0.0943 1.2097 0.103 Uiso 0.591(12) 1 calc PR B 1
H50C H 0.9525 -0.1210 1.1186 0.103 Uiso 0.591(12) 1 calc PR B 1
C49A C 0.9694(9) -0.0225(4) 1.1058(6) 0.067(3) Uani 0.409(12) 1 d PD B 2
H49C H 0.9113 0.0039 1.1017 0.080 Uiso 0.409(12) 1 calc PR B 2
H49D H 1.0289 -0.0024 1.1459 0.080 Uiso 0.409(12) 1 calc PR B 2
C50A C 0.954(3) -0.0808(13) 1.147(2) 0.066(6) Uani 0.409(12) 1 d PD B 2
H50D H 0.9027 -0.1051 1.1057 0.099 Uiso 0.409(12) 1 calc PR B 2
H50E H 0.9322 -0.0719 1.1974 0.099 Uiso 0.409(12) 1 calc PR B 2
H50F H 1.0169 -0.1036 1.1663 0.099 Uiso 0.409(12) 1 calc PR B 2
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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
C27 Ag1 Ga1 165.85(6) .
N2 Ga1 N1 85.41(7) .
N2 Ga1 Ag1 142.79(6) .
N1 Ga1 Ag1 129.67(5) .
C1 N1 C3 121.58(18) .
C1 N1 Ga1 111.34(14) .
C3 N1 Ga1 124.72(14) .
C2 C1 N1 115.7(2) .
C2 N2 C15 121.25(17) .
C2 N2 Ga1 111.31(13) .
C15 N2 Ga1 126.90(13) .
C1 C2 N2 116.22(19) .
C27 N3 C28 111.07(18) .
C27 N3 C30 125.82(17) .
C28 N3 C30 123.06(17) .
C8 C3 C4 121.1(2) .
C8 C3 N1 119.3(2) .
C4 C3 N1 119.5(2) .
C27 N4 C29 111.41(18) .
C27 N4 C39 124.73(17) .
C29 N4 C39 123.84(18) .
C5 C4 C3 118.5(2) .
C5 C4 C9 120.2(2) .
C3 C4 C9 121.1(2) .
C6 C5 C4 120.9(3) .
C5 C6 C7 120.4(2) .
C6 C7 C8 121.2(2) .
C7 C8 C3 118.0(2) .
C7 C8 C12 120.8(2) .
C3 C8 C12 121.2(2) .
C4 C9 C10 111.0(2) .
C4 C9 C11 112.8(2) .
C10 C9 C11 110.3(2) .
C13 C12 C14 110.9(3) .
C13 C12 C8 110.0(2) .
C14 C12 C8 114.6(2) .
C16 C15 C20 120.66(19) .
C16 C15 N2 119.49(19) .
C20 C15 N2 119.78(19) .
C17 C16 C15 118.7(2) .
C17 C16 C21 120.0(2) .
C15 C16 C21 121.3(2) .
C18 C17 C16 121.1(2) .
C19 C18 C17 119.7(2) .
C18 C19 C20 121.4(2) .
C19 C20 C15 118.4(2) .
C19 C20 C24 120.8(2) .
C15 C20 C24 120.68(19) .
C22 C21 C23 111.4(3) .
C22 C21 C16 112.9(2) .
C23 C21 C16 111.0(2) .
C20 C24 C25 110.07(18) .
C20 C24 C26 113.11(18) .
C25 C24 C26 110.4(2) .
N4 C27 N3 104.07(17) .
N4 C27 Ag1 128.67(15) .
N3 C27 Ag1 125.62(15) .
C29 C28 N3 106.94(19) .
C28 C29 N4 106.50(19) .
C35 C30 C31 122.9(2) .
C35 C30 N3 118.40(19) .
C31 C30 N3 118.7(2) .
C32 C31 C30 117.0(2) .
C32 C31 C36 120.6(2) .
C30 C31 C36 122.4(2) .
C33 C32 C31 122.0(2) .
C34 C33 C32 118.7(2) .
C34 C33 C37 120.6(2) .
C32 C33 C37 120.7(2) .
C33 C34 C35 122.0(2) .
C34 C35 C30 117.4(2) .
C34 C35 C38 120.4(2) .
C30 C35 C38 122.2(2) .
C44 C39 C40 122.4(2) .
C44 C39 N4 118.8(2) .
C40 C39 N4 118.7(2) .
C39 C40 C41 117.5(2) .
C39 C40 C47 121.5(2) .
C41 C40 C47 120.9(2) .
C42 C41 C40 122.0(2) .
C41 C42 C43 118.5(2) .
C41 C42 C46 121.3(2) .
C43 C42 C46 120.3(2) .
C42 C43 C44 121.9(2) .
C39 C44 C43 117.7(2) .
C39 C44 C45 121.5(2) .
C43 C44 C45 120.8(2) .
C49 C48 C49A 40.9(4) .
C49 C48 C48 127.3(5) 3_757
C49A C48 C48 130.6(6) 3_757
C48 C49 C50 120.3(11) .
C48 C49A C50A 120.2(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C27 2.125(2) .
Ag1 Ga1 2.4161(5) .
Ga1 N2 1.8897(17) .
Ga1 N1 1.8916(18) .
N1 C1 1.396(3) .
N1 C3 1.423(3) .
C1 C2 1.345(3) .
N2 C2 1.391(3) .
N2 C15 1.422(3) .
N3 C27 1.359(3) .
N3 C28 1.387(3) .
N3 C30 1.445(3) .
C3 C8 1.404(3) .
C3 C4 1.406(3) .
N4 C27 1.351(3) .
N4 C29 1.391(3) .
N4 C39 1.446(3) .
C4 C5 1.396(3) .
C4 C9 1.519(4) .
C5 C6 1.374(4) .
C6 C7 1.376(4) .
C7 C8 1.398(3) .
C8 C12 1.520(4) .
C9 C10 1.527(4) .
C9 C11 1.537(4) .
C12 C13 1.514(4) .
C12 C14 1.515(4) .
C15 C16 1.406(3) .
C15 C20 1.407(3) .
C16 C17 1.394(3) .
C16 C21 1.525(3) .
C17 C18 1.382(3) .
C18 C19 1.381(3) .
C19 C20 1.392(3) .
C20 C24 1.524(3) .
C21 C22 1.505(4) .
C21 C23 1.511(4) .
C24 C25 1.531(3) .
C24 C26 1.536(3) .
C28 C29 1.337(3) .
C30 C35 1.392(3) .
C30 C31 1.398(3) .
C31 C32 1.394(3) .
C31 C36 1.502(3) .
C32 C33 1.387(3) .
C33 C34 1.385(3) .
C33 C37 1.515(3) .
C34 C35 1.391(3) .
C35 C38 1.506(3) .
C39 C44 1.390(3) .
C39 C40 1.395(3) .
C40 C41 1.397(3) .
C40 C47 1.504(4) .
C41 C42 1.382(4) .
C42 C43 1.390(3) .
C42 C46 1.513(3) .
C43 C44 1.394(3) .
C44 C45 1.501(3) .
C48 C49 1.421(7) .
C48 C49A 1.432(8) .
C48 C48 1.432(7) 3_757
C49 C50 1.501(14) .
C49A C50A 1.505(17) .
