#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110899.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_4110899
loop_
_publ_author_name
'Robert J. Wright'
'Marcin Brynda'
'James C. Fettinger'
'Audra R. Betzer'
'Philip P. Power'
_publ_section_title
;
 Quasi-Isomeric Gallium Amides and Imides GaNR2 and RGaNR (R = Organic
 Group): Reactions of the Digallene, Ar'GaGaAr' (Ar' =
 C6H3-2,6-(C6H3-2,6-Pri2)2) with Unsaturated Nitrogen Compounds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12498
_journal_page_last               12509
_journal_paper_doi               10.1021/ja063072k
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C95 H115 Ga2 N4'
_chemical_formula_sum            'C95 H115 Ga2 N4'
_chemical_formula_weight         1452.35
_chemical_name_common            (D*GaNNCPh2)2
_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                 98.2590(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4015(10)
_cell_length_b                   26.1551(19)
_cell_length_c                   21.8374(16)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.33
_cell_volume                     8140.2(10)
_computing_cell_refinement       'Bruker Saint 6.35A (Bruker 2002)'
_computing_data_collection       'Bruker Smart 5.054 (Bruker 2001)'
_computing_data_reduction        'Bruker Saint 6.35A (Bruker 2002)'
_computing_molecular_graphics    'SHELXTl-5, Xp (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000'
_diffrn_measurement_method       ω
_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  0.0853
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            69361
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.8315
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.04 (Bruker 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         18706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0472
_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)+(0.0596P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                8975
_reflns_number_total             18706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063072ksi20060512_104103.cif
_cod_data_source_block           rjw2ffmi
_cod_database_code               4110899
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
Ga1 Ga 0.54458(2) 0.251327(13) 0.964151(14) 0.01543(8) Uani 1 1 d . . .
Ga2 Ga 0.69233(2) 0.249995(14) 0.897020(14) 0.01682(8) Uani 1 1 d . . .
N1 N 0.57553(16) 0.21558(10) 0.89461(11) 0.0190(6) Uani 1 1 d . . .
N2 N 0.65004(17) 0.29135(10) 0.95679(12) 0.0221(6) Uani 1 1 d . . .
N3 N 0.56918(17) 0.17070(10) 0.86160(11) 0.0198(6) Uani 1 1 d . . .
N4 N 0.68845(16) 0.32844(10) 0.99943(12) 0.0212(6) Uani 1 1 d . . .
C1 C 0.79179(19) 0.22423(12) 0.85183(14) 0.0179(7) Uani 1 1 d . . .
C2 C 0.8490(2) 0.18476(12) 0.87992(14) 0.0194(7) Uani 1 1 d . . .
C3 C 0.9106(2) 0.15915(12) 0.84701(15) 0.0242(7) Uani 1 1 d . . .
H3B H 0.9506 0.1333 0.8668 0.029 Uiso 1 1 calc R . .
C4 C 0.9142(2) 0.17109(13) 0.78533(15) 0.0273(8) Uani 1 1 d . . .
H4B H 0.9545 0.1526 0.7625 0.033 Uiso 1 1 calc R . .
C5 C 0.8586(2) 0.20999(12) 0.75767(15) 0.0244(7) Uani 1 1 d . . .
H5A H 0.8608 0.2179 0.7154 0.029 Uiso 1 1 calc R . .
C6 C 0.7990(2) 0.23813(12) 0.79030(14) 0.0200(7) Uani 1 1 d . . .
C7 C 0.8544(2) 0.17155(12) 0.94722(14) 0.0211(7) Uani 1 1 d . . .
C8 C 0.8100(2) 0.12761(13) 0.96614(15) 0.0254(8) Uani 1 1 d . . .
C9 C 0.8270(2) 0.11388(15) 1.02927(15) 0.0330(9) Uani 1 1 d . . .
H9A H 0.7982 0.0841 1.0429 0.040 Uiso 1 1 calc R . .
C10 C 0.8846(2) 0.14282(16) 1.07126(16) 0.0379(9) Uani 1 1 d . . .
H10A H 0.8956 0.1329 1.1135 0.045 Uiso 1 1 calc R . .
C11 C 0.9266(2) 0.18649(15) 1.05225(16) 0.0344(9) Uani 1 1 d . . .
H11A H 0.9654 0.2066 1.0818 0.041 Uiso 1 1 calc R . .
C12 C 0.9129(2) 0.20136(13) 0.99074(15) 0.0247(8) Uani 1 1 d . . .
C13 C 0.7476(2) 0.09452(13) 0.92053(15) 0.0249(7) Uani 1 1 d . . .
H13A H 0.7245 0.1162 0.8837 0.030 Uiso 1 1 calc R . .
C14 C 0.8017(2) 0.04891(13) 0.89768(16) 0.0329(8) Uani 1 1 d . . .
H14A H 0.8548 0.0617 0.8787 0.049 Uiso 1 1 calc R . .
H14B H 0.7597 0.0293 0.8670 0.049 Uiso 1 1 calc R . .
H14C H 0.8249 0.0268 0.9328 0.049 Uiso 1 1 calc R . .
C15 C 0.6611(2) 0.07487(13) 0.94748(16) 0.0292(8) Uani 1 1 d . . .
H15A H 0.6310 0.1035 0.9660 0.044 Uiso 1 1 calc R . .
H15B H 0.6807 0.0491 0.9793 0.044 Uiso 1 1 calc R . .
H15C H 0.6166 0.0596 0.9144 0.044 Uiso 1 1 calc R . .
C16 C 0.9660(2) 0.24763(14) 0.97165(15) 0.0304(7) Uani 1 1 d . . .
H16A H 0.9485 0.2525 0.9260 0.036 Uiso 1 1 calc R . .
C17 C 1.0724(2) 0.23819(15) 0.98490(17) 0.0408(10) Uani 1 1 d . . .
H17A H 1.0883 0.2078 0.9623 0.061 Uiso 1 1 calc R . .
H17B H 1.0911 0.2328 1.0294 0.061 Uiso 1 1 calc R . .
H17C H 1.1057 0.2679 0.9715 0.061 Uiso 1 1 calc R . .
C18 C 0.9383(3) 0.29604(15) 1.00395(18) 0.0430(10) Uani 1 1 d . . .
H18A H 0.8703 0.3009 0.9949 0.064 Uiso 1 1 calc R . .
H18B H 0.9702 0.3256 0.9889 0.064 Uiso 1 1 calc R . .
H18C H 0.9568 0.2926 1.0487 0.064 Uiso 1 1 calc R . .
C19 C 0.7525(2) 0.28418(13) 0.75851(13) 0.0218(7) Uani 1 1 d . . .
C20 C 0.8078(2) 0.32842(13) 0.75486(14) 0.0245(7) Uani 1 1 d . . .
C21 C 0.7670(2) 0.37017(13) 0.72203(15) 0.0295(8) Uani 1 1 d . . .
H21A H 0.8025 0.4006 0.7203 0.035 Uiso 1 1 calc R . .
C22 C 0.6761(3) 0.36822(14) 0.69197(16) 0.0350(9) Uani 1 1 d . . .
H22A H 0.6502 0.3971 0.6693 0.042 Uiso 1 1 calc R . .
C23 C 0.6227(2) 0.32497(14) 0.69449(15) 0.0329(9) Uani 1 1 d . . .
H23A H 0.5603 0.3242 0.6734 0.039 Uiso 1 1 calc R . .
C24 C 0.6593(2) 0.28188(13) 0.72785(14) 0.0263(8) Uani 1 1 d . . .
C25 C 0.9100(2) 0.33127(13) 0.78640(15) 0.0266(8) Uani 1 1 d . . .
H25A H 0.9338 0.2955 0.7927 0.032 Uiso 1 1 calc R . .
C26 C 0.9165(2) 0.35630(16) 0.84953(17) 0.0446(11) Uani 1 1 d . . .
H26A H 0.8791 0.3368 0.8755 0.067 Uiso 1 1 calc R . .
H26B H 0.8925 0.3914 0.8448 0.067 Uiso 1 1 calc R . .
H26C H 0.9821 0.3570 0.8691 0.067 Uiso 1 1 calc R . .
C27 C 0.9745(2) 0.35949(13) 0.74743(16) 0.0307(8) Uani 1 1 d . . .
H27A H 1.0393 0.3581 0.7685 0.046 Uiso 1 1 calc R . .
H27B H 0.9545 0.3952 0.7421 0.046 Uiso 1 1 calc R . .
H27C H 0.9708 0.3431 0.7068 0.046 Uiso 1 1 calc R . .
C28 C 0.6020(2) 0.23298(14) 0.72753(16) 0.0337(9) Uani 1 1 d . . .
H28A H 0.6257 0.2137 0.7662 0.040 Uiso 1 1 calc R . .
C29 C 0.6169(3) 0.19910(15) 0.67265(16) 0.0405(10) Uani 1 1 d . . .
H29A H 0.5778 0.1684 0.6724 0.061 Uiso 1 1 calc R . .
H29B H 0.6831 0.1891 0.6764 0.061 Uiso 1 1 calc R . .
H29C H 0.5995 0.2181 0.6340 0.061 Uiso 1 1 calc R . .
C30 C 0.4974(2) 0.24253(17) 0.72746(18) 0.0550(13) Uani 1 1 d . . .
H30A H 0.4888 0.2661 0.7611 0.083 Uiso 1 1 calc R . .
H30B H 0.4660 0.2101 0.7335 0.083 Uiso 1 1 calc R . .
H30C H 0.4704 0.2576 0.6878 0.083 Uiso 1 1 calc R . .
C31 C 0.44919(17) 0.25149(12) 1.02026(12) 0.0158(6) Uani 1 1 d . . .
C32 C 0.38443(19) 0.29189(11) 1.01797(13) 0.0179(7) Uani 1 1 d . . .
C33 C 0.3070(2) 0.28779(12) 1.05002(14) 0.0203(7) Uani 1 1 d . . .
H33A H 0.2617 0.3144 1.0469 0.024 Uiso 1 1 calc R . .
C34 C 0.29592(19) 0.24555(12) 1.08588(13) 0.0210(7) Uani 1 1 d . . .
H34A H 0.2417 0.2425 1.1058 0.025 Uiso 1 1 calc R . .
C35 C 0.36325(19) 0.20776(12) 1.09293(13) 0.0189(7) Uani 1 1 d . . .
H35A H 0.3571 0.1798 1.1198 0.023 Uiso 1 1 calc R . .
C36 C 0.44125(19) 0.21023(11) 1.06063(13) 0.0171(6) Uani 1 1 d . . .
C37 C 0.3999(2) 0.34225(12) 0.98733(14) 0.0198(7) Uani 1 1 d . . .
C38 C 0.3632(2) 0.35192(12) 0.92550(15) 0.0239(7) Uani 1 1 d . . .
C39 C 0.3787(2) 0.39939(13) 0.89990(16) 0.0304(8) Uani 1 1 d . . .
H39A H 0.3539 0.4063 0.8580 0.036 Uiso 1 1 calc R . .
C40 C 0.4299(2) 0.43663(13) 0.93483(16) 0.0317(8) Uani 1 1 d . . .
H40A H 0.4422 0.4684 0.9164 0.038 Uiso 1 1 calc R . .
C41 C 0.4631(2) 0.42772(13) 0.99637(16) 0.0294(8) Uani 1 1 d . . .
H41A H 0.4965 0.4539 1.0204 0.035 Uiso 1 1 calc R . .
C42 C 0.4481(2) 0.38091(12) 1.02379(15) 0.0238(7) Uani 1 1 d . . .
C43 C 0.4741(2) 0.37554(13) 1.09432(15) 0.0255(7) Uani 1 1 d . . .
H43A H 0.4648 0.3390 1.1054 0.031 Uiso 1 1 calc R . .
C44 C 0.5760(2) 0.38966(13) 1.11712(15) 0.0308(8) Uani 1 1 d . . .
H44A H 0.6176 0.3683 1.0961 0.046 Uiso 1 1 calc R . .
H44B H 0.5895 0.3840 1.1619 0.046 Uiso 1 1 calc R . .
H44C H 0.5863 0.4257 1.1080 0.046 Uiso 1 1 calc R . .
C45 C 0.4068(2) 0.40844(15) 1.12667(16) 0.0375(9) Uani 1 1 d . . .
H45A H 0.4193 0.4026 1.1714 0.056 Uiso 1 1 calc R . .
H45B H 0.3418 0.3990 1.1112 0.056 Uiso 1 1 calc R . .
H45C H 0.4165 0.4446 1.1179 0.056 Uiso 1 1 calc R . .
C46 C 0.3026(2) 0.31281(13) 0.88657(15) 0.0277(8) Uani 1 1 d . . .
H46A H 0.3027 0.2807 0.9115 0.033 Uiso 1 1 calc R . .
C47 C 0.3412(3) 0.29976(15) 0.82685(17) 0.0467(11) Uani 1 1 d . . .
H47A H 0.4067 0.2887 0.8368 0.070 Uiso 1 1 calc R . .
H47B H 0.3379 0.3300 0.8002 0.070 Uiso 1 1 calc R . .
H47C H 0.3039 0.2721 0.8053 0.070 Uiso 1 1 calc R . .
C48 C 0.2011(2) 0.33145(15) 0.8723(2) 0.0491(11) Uani 1 1 d . . .
H48A H 0.1766 0.3381 0.9112 0.074 Uiso 1 1 calc R . .
H48B H 0.1628 0.3052 0.8487 0.074 Uiso 1 1 calc R . .
H48C H 0.1990 0.3630 0.8480 0.074 Uiso 1 1 calc R . .
C49 C 0.5165(2) 0.17018(11) 1.07660(13) 0.0173(6) Uani 1 1 d . . .
C50 C 0.6049(2) 0.18558(12) 1.10944(14) 0.0227(7) Uani 1 1 d . . .
C51 C 0.6692(2) 0.14768(14) 1.13140(15) 0.0296(8) Uani 1 1 d . . .
H51A H 0.7290 0.1575 1.1522 0.036 Uiso 1 1 calc R . .
C52 C 0.6485(2) 0.09626(14) 1.12382(16) 0.0319(8) Uani 1 1 d . . .
H52A H 0.6931 0.0712 1.1402 0.038 Uiso 1 1 calc R . .
C53 C 0.5622(2) 0.08149(13) 1.09206(15) 0.0278(8) Uani 1 1 d . . .
H53A H 0.5484 0.0461 1.0864 0.033 Uiso 1 1 calc R . .
C54 C 0.4951(2) 0.11764(12) 1.06832(14) 0.0223(7) Uani 1 1 d . . .
C55 C 0.6271(2) 0.24113(12) 1.12680(15) 0.0237(7) Uani 1 1 d . . .
H55A H 0.5966 0.2629 1.0920 0.028 Uiso 1 1 calc R . .
C56 C 0.7317(2) 0.25425(14) 1.13709(17) 0.0355(8) Uani 1 1 d . . .
H56A H 0.7605 0.2424 1.1016 0.053 Uiso 1 1 calc R . .
H56B H 0.7620 0.2374 1.1748 0.053 Uiso 1 1 calc R . .
H56C H 0.7395 0.2913 1.1415 0.053 Uiso 1 1 calc R . .
C57 C 0.5823(2) 0.25504(14) 1.18471(16) 0.0349(8) Uani 1 1 d . . .
H57A H 0.5151 0.2472 1.1772 0.052 Uiso 1 1 calc R . .
H57B H 0.5912 0.2916 1.1935 0.052 Uiso 1 1 calc R . .
H57C H 0.6122 0.2351 1.2201 0.052 Uiso 1 1 calc R . .
C58 C 0.4011(2) 0.09776(12) 1.03639(14) 0.0219(7) Uani 1 1 d . . .
H58A H 0.3626 0.1277 1.0194 0.026 Uiso 1 1 calc R . .
C59 C 0.4131(2) 0.06206(13) 0.98250(15) 0.0279(8) Uani 1 1 d . . .
H59A H 0.4505 0.0792 0.9545 0.042 Uiso 1 1 calc R . .
H59B H 0.3513 0.0534 0.9599 0.042 Uiso 1 1 calc R . .
H59C H 0.4450 0.0307 0.9986 0.042 Uiso 1 1 calc R . .
C60 C 0.3476(2) 0.06997(13) 1.08267(16) 0.0310(8) Uani 1 1 d . . .
H60A H 0.3363 0.0937 1.1156 0.047 Uiso 1 1 calc R . .
H60B H 0.3849 0.0410 1.1008 0.047 Uiso 1 1 calc R . .
H60C H 0.2874 0.0576 1.0612 0.047 Uiso 1 1 calc R . .
C61 C 0.7079(2) 0.37319(13) 0.97991(15) 0.0242(7) Uani 1 1 d . . .
C62 C 0.6870(2) 0.39508(12) 0.91652(16) 0.0266(8) Uani 1 1 d . . .
C63 C 0.6037(2) 0.38457(13) 0.87792(16) 0.0315(8) Uani 1 1 d . . .
H63A H 0.5624 0.3592 0.8897 0.038 Uiso 1 1 calc R . .
C64 C 0.5800(3) 0.41049(15) 0.82258(17) 0.0413(10) Uani 1 1 d . . .
H64A H 0.5231 0.4026 0.7966 0.050 Uiso 1 1 calc R . .
C65 C 0.6391(3) 0.44792(15) 0.80498(17) 0.0427(10) Uani 1 1 d . . .
H65A H 0.6218 0.4667 0.7678 0.051 Uiso 1 1 calc R . .
C66 C 0.7229(3) 0.45758(14) 0.84186(18) 0.0422(10) Uani 1 1 d . . .
H66A H 0.7647 0.4823 0.8293 0.051 Uiso 1 1 calc R . .
C67 C 0.7470(3) 0.43180(13) 0.89676(17) 0.0351(9) Uani 1 1 d . . .
H67A H 0.8052 0.4390 0.9216 0.042 Uiso 1 1 calc R . .
C68 C 0.7538(2) 0.40834(13) 1.02987(15) 0.0258(8) Uani 1 1 d . . .
C69 C 0.7343(2) 0.46035(13) 1.02924(16) 0.0309(8) Uani 1 1 d . . .
H69A H 0.6909 0.4743 0.9966 0.037 Uiso 1 1 calc R . .
C70 C 0.7776(3) 0.49240(15) 1.07580(18) 0.0419(10) Uani 1 1 d . . .
H70A H 0.7639 0.5279 1.0747 0.050 Uiso 1 1 calc R . .
C71 C 0.8402(3) 0.47248(15) 1.12345(18) 0.0411(10) Uani 1 1 d . . .
H71A H 0.8699 0.4943 1.1551 0.049 Uiso 1 1 calc R . .
C72 C 0.8600(2) 0.42077(15) 1.12519(17) 0.0374(9) Uani 1 1 d . . .
H72A H 0.9031 0.4071 1.1581 0.045 Uiso 1 1 calc R . .
C73 C 0.8171(2) 0.38899(14) 1.07911(16) 0.0303(8) Uani 1 1 d . . .
H73A H 0.8308 0.3534 1.0808 0.036 Uiso 1 1 calc R . .
C74 C 0.4937(2) 0.14498(12) 0.84190(13) 0.0187(7) Uani 1 1 d . . .
C75 C 0.5131(2) 0.09803(12) 0.80678(14) 0.0225(7) Uani 1 1 d . . .
C76 C 0.5924(2) 0.09587(13) 0.77564(14) 0.0259(8) Uani 1 1 d . . .
H76A H 0.6321 0.1249 0.7758 0.031 Uiso 1 1 calc R . .
C77 C 0.6128(2) 0.05203(13) 0.74496(16) 0.0321(8) Uani 1 1 d . . .
H77A H 0.6657 0.0514 0.7235 0.039 Uiso 1 1 calc R . .
C78 C 0.5574(3) 0.00935(13) 0.74508(16) 0.0353(9) Uani 1 1 d . . .
H78A H 0.5722 -0.0207 0.7241 0.042 Uiso 1 1 calc R . .
C79 C 0.4795(3) 0.01038(13) 0.77602(16) 0.0327(8) Uani 1 1 d . . .
H79A H 0.4414 -0.0192 0.7766 0.039 Uiso 1 1 calc R . .
C80 C 0.4572(2) 0.05449(12) 0.80600(14) 0.0247(7) Uani 1 1 d . . .
H80A H 0.4031 0.0550 0.8263 0.030 Uiso 1 1 calc R . .
C81 C 0.3951(2) 0.15681(11) 0.84865(14) 0.0173(6) Uani 1 1 d . . .
C82 C 0.3253(2) 0.15274(12) 0.79764(15) 0.0226(7) Uani 1 1 d . . .
H82A H 0.3415 0.1428 0.7587 0.027 Uiso 1 1 calc R . .
C83 C 0.2330(2) 0.16300(13) 0.80322(16) 0.0293(8) Uani 1 1 d . . .
H83A H 0.1861 0.1598 0.7681 0.035 Uiso 1 1 calc R . .
C84 C 0.2077(2) 0.17783(13) 0.85941(16) 0.0297(8) Uani 1 1 d . . .
H84A H 0.1441 0.1853 0.8628 0.036 Uiso 1 1 calc R . .
C85 C 0.2765(2) 0.18156(12) 0.91065(16) 0.0256(7) Uani 1 1 d . . .
H85A H 0.2601 0.1913 0.9496 0.031 Uiso 1 1 calc R . .
C86 C 0.3686(2) 0.17109(11) 0.90495(14) 0.0192(7) Uani 1 1 d . . .
H86A H 0.4151 0.1737 0.9404 0.023 Uiso 1 1 calc R . .
C87 C 0.0727(3) 0.07443(19) 0.9973(2) 0.0730(15) Uani 1 1 d . . .
H87A H 0.1104 0.0754 1.0384 0.110 Uiso 1 1 calc R . .
H87B H 0.0150 0.0551 0.9993 0.110 Uiso 1 1 calc R . .
H87C H 0.0567 0.1094 0.9834 0.110 Uiso 1 1 calc R . .
C88 C 0.1265(4) 0.0497(2) 0.9536(2) 0.0829(18) Uani 1 1 d . . .
H88A H 0.1869 0.0683 0.9567 0.099 Uiso 1 1 calc R . .
H88B H 0.1416 0.0149 0.9700 0.099 Uiso 1 1 calc R . .
C89 C 0.0945(3) 0.04386(19) 0.8900(2) 0.0646(14) Uani 1 1 d . . .
H89A H 0.0770 0.0784 0.8737 0.077 Uiso 1 1 calc R . .
H89B H 0.0355 0.0239 0.8867 0.077 Uiso 1 1 calc R . .
C90 C 0.1507(3) 0.0207(2) 0.8469(2) 0.0695(15) Uani 1 1 d . . .
H90A H 0.2111 0.0393 0.8519 0.083 Uiso 1 1 calc R . .
H90B H 0.1650 -0.0146 0.8617 0.083 Uiso 1 1 calc R . .
C91 C 0.1191(4) 0.0172(2) 0.7814(2) 0.0853(18) Uani 1 1 d . . .
H91A H 0.0599 -0.0026 0.7763 0.102 Uiso 1 1 calc R . .
H91B H 0.1026 0.0523 0.7667 0.102 Uiso 1 1 calc R . .
C92 C 0.1763(4) -0.0043(2) 0.7390(2) 0.0875(18) Uani 1 1 d . . .
H92A H 0.1406 -0.0052 0.6973 0.131 Uiso 1 1 calc R . .
H92B H 0.1949 -0.0391 0.7521 0.131 Uiso 1 1 calc R . .
H92C H 0.2325 0.0168 0.7388 0.131 Uiso 1 1 calc R . .
C93 C 0.6187(3) 0.09630(17) 0.5572(3) 0.0827(18) Uani 0.72 1 d P A 1
H93A H 0.6323 0.1062 0.5161 0.124 Uiso 0.72 1 calc PR A 1
H93B H 0.6753 0.1004 0.5875 0.124 Uiso 0.72 1 calc PR A 1
H93C H 0.5686 0.1180 0.5687 0.124 Uiso 0.72 1 calc PR A 1
C94 C 0.5874(4) 0.0405(2) 0.5558(3) 0.0463(15) Uani 0.72 1 d P A 1
H94A H 0.6439 0.0190 0.5556 0.056 Uiso 0.72 1 calc PR A 1
H94B H 0.5629 0.0334 0.5951 0.056 Uiso 0.72 1 calc PR A 1
C96 C 0.5196(3) 0.02393(19) 0.5071(2) 0.0745(16) Uani 0.72 1 d P . 1
H96A H 0.4651 0.0465 0.5094 0.089 Uiso 0.72 1 calc PR . 1
H96B H 0.5450 0.0343 0.4692 0.089 Uiso 0.72 1 calc PR . 1
C93A C 0.6187(3) 0.09630(17) 0.5572(3) 0.0827(18) Uani 0.28 1 d P B 2
H93D H 0.6037 0.0862 0.5978 0.124 Uiso 0.28 1 calc PR B 2
H93E H 0.6104 0.1333 0.5519 0.124 Uiso 0.28 1 calc PR B 2
H93F H 0.6839 0.0872 0.5542 0.124 Uiso 0.28 1 calc PR B 2
C95 C 0.5502(9) 0.0672(5) 0.5042(6) 0.038(3) Uiso 0.28 1 d P B 2
H95A H 0.4945 0.0895 0.4945 0.046 Uiso 0.28 1 calc PR B 2
H95B H 0.5825 0.0677 0.4672 0.046 Uiso 0.28 1 calc PR B 2
C96A C 0.5196(3) 0.02393(19) 0.5071(2) 0.0745(16) Uani 0.28 1 d P . 2
H96C H 0.4773 0.0326 0.5375 0.089 Uiso 0.28 1 calc PR . 2
H96D H 0.5762 0.0105 0.5333 0.089 Uiso 0.28 1 calc PR . 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'
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
N2 Ga1 N1 85.39(10) .
N2 Ga1 C31 134.46(12) .
N1 Ga1 C31 140.14(11) .
N2 Ga1 Ga2 42.42(8) .
N1 Ga1 Ga2 43.63(7) .
C31 Ga1 Ga2 173.75(8) .
N2 Ga2 N1 85.26(10) .
N2 Ga2 C1 152.02(11) .
N1 Ga2 C1 121.85(11) .
N2 Ga2 Ga1 42.62(7) .
N1 Ga2 Ga1 43.30(7) .
C1 Ga2 Ga1 160.73(9) .
N3 N1 Ga1 146.99(19) .
N3 N1 Ga2 114.26(17) .
Ga1 N1 Ga2 93.06(11) .
N4 N2 Ga2 136.82(18) .
N4 N2 Ga1 125.30(19) .
Ga2 N2 Ga1 94.96(11) .
C74 N3 N1 127.3(2) .
C61 N4 N2 119.5(3) .
C2 C1 C6 119.1(3) .
C2 C1 Ga2 117.1(2) .
C6 C1 Ga2 123.1(2) .
C3 C2 C1 120.4(3) .
C3 C2 C7 116.6(3) .
C1 C2 C7 122.8(3) .
C4 C3 C2 120.5(3) .
C4 C3 H3B 119.8 .
C2 C3 H3B 119.8 .
C5 C4 C3 119.3(3) .
C5 C4 H4B 120.3 .
C3 C4 H4B 120.3 .
C4 C5 C6 121.6(3) .
C4 C5 H5A 119.2 .
C6 C5 H5A 119.2 .
C5 C6 C1 118.9(3) .
C5 C6 C19 116.9(3) .
C1 C6 C19 124.0(3) .
C8 C7 C12 120.4(3) .
C8 C7 C2 120.9(3) .
C12 C7 C2 118.3(3) .
C7 C8 C9 118.2(3) .
C7 C8 C13 121.7(3) .
C9 C8 C13 120.0(3) .
C10 C9 C8 121.0(3) .
C10 C9 H9A 119.5 .
C8 C9 H9A 119.5 .
C9 C10 C11 120.2(3) .
C9 C10 H10A 119.9 .
C11 C10 H10A 119.9 .
C10 C11 C12 121.0(3) .
C10 C11 H11A 119.5 .
C12 C11 H11A 119.5 .
C11 C12 C7 119.1(3) .
C11 C12 C16 118.8(3) .
C7 C12 C16 122.0(3) .
C8 C13 C15 112.1(3) .
C8 C13 C14 111.9(3) .
C15 C13 C14 109.8(3) .
C8 C13 H13A 107.6 .
C15 C13 H13A 107.6 .
C14 C13 H13A 107.6 .
C13 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C13 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C13 C15 H15A 109.5 .
C13 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C13 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C12 C16 C18 110.9(3) .
C12 C16 C17 110.3(3) .
C18 C16 C17 111.4(3) .
C12 C16 H16A 108.0 .
C18 C16 H16A 108.0 .
C17 C16 H16A 108.0 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
C16 C18 H18A 109.5 .
C16 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C16 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C24 C19 C20 120.8(3) .
C24 C19 C6 121.0(3) .
C20 C19 C6 117.8(3) .
C21 C20 C19 118.3(3) .
C21 C20 C25 120.0(3) .
C19 C20 C25 121.7(3) .
C22 C21 C20 121.2(3) .
C22 C21 H21A 119.4 .
C20 C21 H21A 119.4 .
C23 C22 C21 120.7(3) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C22 C23 C24 120.8(3) .
C22 C23 H23A 119.6 .
C24 C23 H23A 119.6 .
C23 C24 C19 118.2(3) .
C23 C24 C28 120.6(3) .
C19 C24 C28 121.1(3) .
C26 C25 C20 111.0(3) .
C26 C25 C27 109.4(3) .
C20 C25 C27 113.1(3) .
C26 C25 H25A 107.7 .
C20 C25 H25A 107.7 .
C27 C25 H25A 107.7 .
C25 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
C25 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C25 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C25 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C24 C28 C30 113.4(3) .
C24 C28 C29 110.6(3) .
C30 C28 C29 110.1(3) .
C24 C28 H28A 107.5 .
C30 C28 H28A 107.5 .
C29 C28 H28A 107.5 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C30 H30A 109.5 .
C28 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C28 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C36 119.0(2) .
C32 C31 Ga1 119.9(2) .
C36 C31 Ga1 121.0(2) .
C33 C32 C31 119.7(3) .
C33 C32 C37 117.8(3) .
C31 C32 C37 122.2(3) .
C34 C33 C32 120.7(3) .
C34 C33 H33A 119.7 .
C32 C33 H33A 119.7 .
C33 C34 C35 120.2(3) .
C33 C34 H34A 119.9 .
C35 C34 H34A 119.9 .
C34 C35 C36 120.6(3) .
C34 C35 H35A 119.7 .
C36 C35 H35A 119.7 .
C31 C36 C35 119.3(3) .
C31 C36 C49 123.7(2) .
C35 C36 C49 116.7(3) .
C38 C37 C42 120.2(3) .
C38 C37 C32 121.7(3) .
C42 C37 C32 118.0(3) .
C39 C38 C37 119.2(3) .
C39 C38 C46 119.1(3) .
C37 C38 C46 121.6(3) .
C40 C39 C38 120.7(3) .
C40 C39 H39A 119.7 .
C38 C39 H39A 119.7 .
C41 C40 C39 120.0(3) .
C41 C40 H40A 120.0 .
C39 C40 H40A 120.0 .
C40 C41 C42 120.9(3) .
C40 C41 H41A 119.5 .
C42 C41 H41A 119.5 .
C41 C42 C37 118.8(3) .
C41 C42 C43 118.7(3) .
C37 C42 C43 122.0(3) .
C44 C43 C42 112.9(3) .
C44 C43 C45 110.7(3) .
C42 C43 C45 109.2(3) .
C44 C43 H43A 107.9 .
C42 C43 H43A 107.9 .
C45 C43 H43A 107.9 .
C43 C44 H44A 109.5 .
C43 C44 H44B 109.5 .
H44A C44 H44B 109.5 .
C43 C44 H44C 109.5 .
H44A C44 H44C 109.5 .
H44B C44 H44C 109.5 .
C43 C45 H45A 109.5 .
C43 C45 H45B 109.5 .
H45A C45 H45B 109.5 .
C43 C45 H45C 109.5 .
H45A C45 H45C 109.5 .
H45B C45 H45C 109.5 .
C38 C46 C47 112.1(3) .
C38 C46 C48 110.7(3) .
C47 C46 C48 110.6(3) .
C38 C46 H46A 107.7 .
C47 C46 H46A 107.7 .
C48 C46 H46A 107.7 .
C46 C47 H47A 109.5 .
C46 C47 H47B 109.5 .
H47A C47 H47B 109.5 .
C46 C47 H47C 109.5 .
H47A C47 H47C 109.5 .
H47B C47 H47C 109.5 .
C46 C48 H48A 109.5 .
C46 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C46 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C54 C49 C50 120.1(3) .
C54 C49 C36 120.5(3) .
C50 C49 C36 118.6(3) .
C51 C50 C49 118.2(3) .
C51 C50 C55 119.1(3) .
C49 C50 C55 122.3(3) .
C52 C51 C50 122.0(3) .
C52 C51 H51A 119.0 .
C50 C51 H51A 119.0 .
C51 C52 C53 119.5(3) .
C51 C52 H52A 120.3 .
C53 C52 H52A 120.3 .
C52 C53 C54 121.2(3) .
C52 C53 H53A 119.4 .
C54 C53 H53A 119.4 .
C53 C54 C49 118.9(3) .
C53 C54 C58 117.4(3) .
C49 C54 C58 123.6(3) .
C50 C55 C56 114.7(3) .
C50 C55 C57 109.3(3) .
C56 C55 C57 110.2(3) .
C50 C55 H55A 107.4 .
C56 C55 H55A 107.4 .
C57 C55 H55A 107.4 .
C55 C56 H56A 109.5 .
C55 C56 H56B 109.5 .
H56A C56 H56B 109.5 .
C55 C56 H56C 109.5 .
H56A C56 H56C 109.5 .
H56B C56 H56C 109.5 .
C55 C57 H57A 109.5 .
C55 C57 H57B 109.5 .
H57A C57 H57B 109.5 .
C55 C57 H57C 109.5 .
H57A C57 H57C 109.5 .
H57B C57 H57C 109.5 .
C54 C58 C59 111.6(3) .
C54 C58 C60 110.9(3) .
C59 C58 C60 109.8(3) .
C54 C58 H58A 108.1 .
C59 C58 H58A 108.1 .
C60 C58 H58A 108.1 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60 H60A 109.5 .
C58 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C58 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
N4 C61 C62 129.2(3) .
N4 C61 C68 114.1(3) .
C62 C61 C68 116.7(3) .
C63 C62 C67 117.7(3) .
C63 C62 C61 122.0(3) .
C67 C62 C61 119.9(3) .
C64 C63 C62 121.0(3) .
C64 C63 H63A 119.5 .
C62 C63 H63A 119.5 .
C63 C64 C65 120.3(4) .
C63 C64 H64A 119.9 .
C65 C64 H64A 119.9 .
C66 C65 C64 119.3(4) .
C66 C65 H65A 120.4 .
C64 C65 H65A 120.4 .
C65 C66 C67 120.7(4) .
C65 C66 H66A 119.7 .
C67 C66 H66A 119.7 .
C66 C67 C62 121.0(4) .
C66 C67 H67A 119.5 .
C62 C67 H67A 119.5 .
C69 C68 C73 118.0(3) .
C69 C68 C61 121.6(3) .
C73 C68 C61 120.4(3) .
C68 C69 C70 120.9(4) .
C68 C69 H69A 119.6 .
C70 C69 H69A 119.6 .
C71 C70 C69 119.9(4) .
C71 C70 H70A 120.0 .
C69 C70 H70A 120.0 .
C70 C71 C72 120.1(3) .
C70 C71 H71A 120.0 .
C72 C71 H71A 120.0 .
C73 C72 C71 120.0(4) .
C73 C72 H72A 120.0 .
C71 C72 H72A 120.0 .
C72 C73 C68 121.0(3) .
C72 C73 H73A 119.5 .
C68 C73 H73A 119.5 .
N3 C74 C81 128.9(3) .
N3 C74 C75 112.7(3) .
C81 C74 C75 118.4(3) .
C80 C75 C76 117.9(3) .
C80 C75 C74 121.8(3) .
C76 C75 C74 120.3(3) .
C77 C76 C75 120.7(3) .
C77 C76 H76A 119.7 .
C75 C76 H76A 119.7 .
C78 C77 C76 120.7(3) .
C78 C77 H77A 119.6 .
C76 C77 H77A 119.6 .
C77 C78 C79 119.7(3) .
C77 C78 H78A 120.2 .
C79 C78 H78A 120.2 .
C80 C79 C78 120.2(3) .
C80 C79 H79A 119.9 .
C78 C79 H79A 119.9 .
C79 C80 C75 120.9(3) .
C79 C80 H80A 119.6 .
C75 C80 H80A 119.6 .
C86 C81 C82 118.0(3) .
C86 C81 C74 122.2(3) .
C82 C81 C74 119.7(3) .
C83 C82 C81 120.6(3) .
C83 C82 H82A 119.7 .
C81 C82 H82A 119.7 .
C82 C83 C84 120.8(3) .
C82 C83 H83A 119.6 .
C84 C83 H83A 119.6 .
C83 C84 C85 119.1(3) .
C83 C84 H84A 120.4 .
C85 C84 H84A 120.4 .
C86 C85 C84 119.9(3) .
C86 C85 H85A 120.1 .
C84 C85 H85A 120.1 .
C85 C86 C81 121.6(3) .
C85 C86 H86A 119.2 .
C81 C86 H86A 119.2 .
C88 C87 H87A 109.5 .
C88 C87 H87B 109.5 .
H87A C87 H87B 109.5 .
C88 C87 H87C 109.5 .
H87A C87 H87C 109.5 .
H87B C87 H87C 109.5 .
C89 C88 C87 124.2(4) .
C89 C88 H88A 106.3 .
C87 C88 H88A 106.3 .
C89 C88 H88B 106.3 .
C87 C88 H88B 106.3 .
H88A C88 H88B 106.4 .
C88 C89 C90 123.2(4) .
C88 C89 H89A 106.5 .
C90 C89 H89A 106.5 .
C88 C89 H89B 106.5 .
C90 C89 H89B 106.5 .
H89A C89 H89B 106.5 .
C91 C90 C89 122.7(4) .
C91 C90 H90A 106.6 .
C89 C90 H90A 106.6 .
C91 C90 H90B 106.6 .
C89 C90 H90B 106.6 .
H90A C90 H90B 106.6 .
C92 C91 C90 122.3(5) .
C92 C91 H91A 106.8 .
C90 C91 H91A 106.8 .
C92 C91 H91B 106.8 .
C90 C91 H91B 106.8 .
H91A C91 H91B 106.6 .
C91 C92 H92A 109.5 .
C91 C92 H92B 109.5 .
H92A C92 H92B 109.5 .
C91 C92 H92C 109.5 .
H92A C92 H92C 109.5 .
H92B C92 H92C 109.5 .
C94 C93 H93A 109.5 .
C94 C93 H93B 109.5 .
H93A C93 H93B 109.5 .
C94 C93 H93C 109.5 .
H93A C93 H93C 109.5 .
H93B C93 H93C 109.5 .
C96 C94 C93 118.7(5) .
C96 C94 H94A 107.6 .
C93 C94 H94A 107.6 .
C96 C94 H94B 107.6 .
C93 C94 H94B 107.6 .
H94A C94 H94B 107.1 .
C96 C96 C94 131.5(8) 3_656
C96 C96 H96A 104.4 3_656
C94 C96 H96A 104.4 .
C96 C96 H96B 104.4 3_656
C94 C96 H96B 104.4 .
H96A C96 H96B 105.6 .
H95A C95 H95B 106.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N2 1.870(2) .
Ga1 N1 1.890(2) .
Ga1 C31 1.968(3) .
Ga1 Ga2 2.7521(4) .
Ga2 N2 1.864(2) .
Ga2 N1 1.902(2) .
Ga2 C1 1.971(3) .
N1 N3 1.374(3) .
N2 N4 1.402(3) .
N3 C74 1.298(4) .
N4 C61 1.290(4) .
C1 C2 1.405(4) .
C1 C6 1.410(4) .
C2 C3 1.392(4) .
C2 C7 1.501(4) .
C3 C4 1.391(4) .
C3 H3B 0.9500 .
C4 C5 1.379(4) .
C4 H4B 0.9500 .
C5 C6 1.401(4) .
C5 H5A 0.9500 .
C6 C19 1.499(4) .
C7 C8 1.406(4) .
C7 C12 1.411(4) .
C8 C9 1.412(4) .
C8 C13 1.514(4) .
C9 C10 1.372(5) .
C9 H9A 0.9500 .
C10 C11 1.384(5) .
C10 H10A 0.9500 .
C11 C12 1.385(4) .
C11 H11A 0.9500 .
C12 C16 1.522(5) .
C13 C15 1.540(4) .
C13 C14 1.546(4) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C18 1.530(5) .
C16 C17 1.538(4) .
C16 H16A 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C24 1.413(4) .
C19 C20 1.413(4) .
C20 C21 1.389(4) .
C20 C25 1.535(4) .
C21 C22 1.378(5) .
C21 H21A 0.9500 .
C22 C23 1.374(5) .
C22 H22A 0.9500 .
C23 C24 1.403(5) .
C23 H23A 0.9500 .
C24 C28 1.522(5) .
C25 C26 1.517(5) .
C25 C27 1.536(4) .
C25 H25A 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C30 1.526(5) .
C28 C29 1.530(5) .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.405(4) .
C31 C36 1.409(4) .
C32 C33 1.403(4) .
C32 C37 1.509(4) .
C33 C34 1.376(4) .
C33 H33A 0.9500 .
C34 C35 1.378(4) .
C34 H34A 0.9500 .
C35 C36 1.411(4) .
C35 H35A 0.9500 .
C36 C49 1.512(4) .
C37 C38 1.401(4) .
C37 C42 1.407(4) .
C38 C39 1.393(4) .
C38 C46 1.523(4) .
C39 C40 1.383(4) .
C39 H39A 0.9500 .
C40 C41 1.380(4) .
C40 H40A 0.9500 .
C41 C42 1.393(4) .
C41 H41A 0.9500 .
C42 C43 1.538(4) .
C43 C44 1.526(4) .
C43 C45 1.541(4) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.528(5) .
C46 C48 1.529(5) .
C46 H46A 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C54 1.414(4) .
C49 C50 1.426(4) .
C50 C51 1.394(4) .
C50 C55 1.524(4) .
C51 C52 1.382(5) .
C51 H51A 0.9500 .
C52 C53 1.389(5) .
C52 H52A 0.9500 .
C53 C54 1.397(4) .
C53 H53A 0.9500 .
C54 C58 1.523(4) .
C55 C56 1.530(4) .
C55 C57 1.543(4) .
C55 H55A 1.0000 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 C59 1.531(4) .
C58 C60 1.538(4) .
C58 H58A 1.0000 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.488(5) .
C61 C68 1.505(4) .
C62 C63 1.391(4) .
C62 C67 1.401(4) .
C63 C64 1.385(5) .
C63 H63A 0.9500 .
C64 C65 1.387(5) .
C64 H64A 0.9500 .
C65 C66 1.375(5) .
C65 H65A 0.9500 .
C66 C67 1.376(5) .
C66 H66A 0.9500 .
C67 H67A 0.9500 .
C68 C69 1.389(5) .
C68 C73 1.401(5) .
C69 C70 1.394(5) .
C69 H69A 0.9500 .
C70 C71 1.378(5) .
C70 H70A 0.9500 .
C71 C72 1.381(5) .
C71 H71A 0.9500 .
C72 C73 1.381(5) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C74 C81 1.481(4) .
C74 C75 1.496(4) .
C75 C80 1.394(4) .
C75 C76 1.411(4) .
C76 C77 1.381(4) .
C76 H76A 0.9500 .
C77 C78 1.372(5) .
C77 H77A 0.9500 .
C78 C79 1.391(5) .
C78 H78A 0.9500 .
C79 C80 1.386(4) .
C79 H79A 0.9500 .
C80 H80A 0.9500 .
C81 C86 1.390(4) .
C81 C82 1.393(4) .
C82 C83 1.379(4) .
C82 H82A 0.9500 .
C83 C84 1.384(5) .
C83 H83A 0.9500 .
C84 C85 1.387(4) .
C84 H84A 0.9500 .
C85 C86 1.378(4) .
C85 H85A 0.9500 .
C86 H86A 0.9500 .
C87 C88 1.463(6) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C88 C89 1.408(6) .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 C90 1.457(6) .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 C91 1.442(6) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C91 C92 1.438(6) .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C94 1.527(7) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 C96 1.405(7) .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C96 C96 1.390(8) 3_656
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
