#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:25:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178949 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/78/4117855.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_4117855
loop_
_publ_author_name
'Christine A. Caputo'
'Jing-Dong Guo'
'Shigeru Nagase'
'James C. Fettinger'
'Philip P. Power'
_publ_section_title
;
 Reversible and Irreversible Higher-Order Cycloaddition Reactions of
 Polyolefins with a Multiple-Bonded Heavier Group 13 Alkene Analogue:
 Contrasting the Behavior of Systems with π-π, π-π*, and π-n+
 Frontier Molecular Orbital Symmetry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7155
_journal_page_last               7164
_journal_paper_doi               10.1021/ja301247h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C68 H82 Ga2'
_chemical_formula_weight         1038.78
_chemical_name_common            Ar'Ga(C8H8)GaAr'
_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                 96.5700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7733(12)
_cell_length_b                   15.1613(12)
_cell_length_c                   21.9265(15)
_cell_measurement_temperature    90(2)
_cell_volume                     5869.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49949
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.7222
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0286
_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)+(0.0363P)²+2.5516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                11677
_reflns_number_total             13463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301247h_si_002.cif
_cod_data_source_block           cc49fmi
_cod_database_code               4117855
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
Ga1 Ga 0.430985(9) 0.908025(10) 0.019966(7) 0.01925(5) Uani 1 1 d . . .
Ga2 Ga 0.959006(9) 0.604196(11) 0.957711(7) 0.01968(5) Uani 1 1 d . . .
C1 C 0.36075(8) 0.81705(9) 0.04233(7) 0.0179(3) Uani 1 1 d . B .
C2 C 0.31228(8) 0.77629(10) -0.00439(7) 0.0199(3) Uani 1 1 d . . .
C3 C 0.26089(9) 0.71236(11) 0.01040(8) 0.0276(3) Uani 1 1 d . B .
H3 H 0.2285 0.6845 -0.0213 0.033 Uiso 1 1 calc R . .
C4 C 0.25691(10) 0.68939(12) 0.07098(8) 0.0322(4) Uani 1 1 d . . .
H4 H 0.2211 0.6466 0.0808 0.039 Uiso 1 1 calc R B .
C5 C 0.30480(9) 0.72851(11) 0.11745(7) 0.0277(3) Uani 1 1 d . B .
H5 H 0.3020 0.7122 0.1589 0.033 Uiso 1 1 calc R . .
C6 C 0.35730(8) 0.79195(10) 0.10360(7) 0.0206(3) Uani 1 1 d . . .
C7 C 0.31907(8) 0.79898(10) -0.07007(7) 0.0200(3) Uani 1 1 d . B .
C8 C 0.27976(9) 0.87180(10) -0.09789(7) 0.0220(3) Uani 1 1 d . . .
C9 C 0.28787(10) 0.89052(11) -0.15905(7) 0.0271(3) Uani 1 1 d . B .
H9 H 0.2618 0.9396 -0.1784 0.033 Uiso 1 1 calc R . .
C10 C 0.33317(10) 0.83892(12) -0.19203(7) 0.0303(4) Uani 1 1 d . . .
H10 H 0.3377 0.8526 -0.2337 0.036 Uiso 1 1 calc R B .
C11 C 0.37183(10) 0.76760(13) -0.16451(8) 0.0330(4) Uani 1 1 d . B .
H11 H 0.4027 0.7325 -0.1875 0.040 Uiso 1 1 calc R . .
C12 C 0.36599(9) 0.74652(12) -0.10320(7) 0.0273(3) Uani 1 1 d . . .
C13 C 0.22647(10) 0.92636(11) -0.06340(7) 0.0262(3) Uani 1 1 d . B .
H13 H 0.2447 0.9224 -0.0186 0.031 Uiso 1 1 calc R . .
C14 C 0.22359(13) 1.02410(12) -0.08102(9) 0.0432(5) Uani 1 1 d . . .
H14A H 0.2752 1.0479 -0.0775 0.065 Uiso 1 1 calc R B .
H14B H 0.1938 1.0564 -0.0534 0.065 Uiso 1 1 calc R . .
H14C H 0.2000 1.0305 -0.1234 0.065 Uiso 1 1 calc R . .
C15 C 0.14674(10) 0.88681(13) -0.07313(9) 0.0369(4) Uani 1 1 d . . .
H15A H 0.1272 0.8903 -0.1167 0.055 Uiso 1 1 calc R B .
H15B H 0.1133 0.9199 -0.0489 0.055 Uiso 1 1 calc R . .
H15C H 0.1487 0.8250 -0.0600 0.055 Uiso 1 1 calc R . .
C16 C 0.40860(11) 0.66736(14) -0.07397(9) 0.0410(5) Uani 1 1 d . B .
H16 H 0.4033 0.6684 -0.0291 0.049 Uiso 1 1 calc R . .
C17 C 0.49313(13) 0.6710(2) -0.08113(13) 0.0730(8) Uani 1 1 d . . .
H17A H 0.5000 0.6689 -0.1248 0.110 Uiso 1 1 calc R B .
H17B H 0.5188 0.6205 -0.0600 0.110 Uiso 1 1 calc R . .
H17C H 0.5147 0.7259 -0.0631 0.110 Uiso 1 1 calc R . .
C18 C 0.37344(16) 0.58143(15) -0.10028(12) 0.0605(7) Uani 1 1 d . . .
H18A H 0.3202 0.5787 -0.0927 0.091 Uiso 1 1 calc R B .
H18B H 0.4009 0.5312 -0.0804 0.091 Uiso 1 1 calc R . .
H18C H 0.3767 0.5794 -0.1446 0.091 Uiso 1 1 calc R . .
C19 C 0.41184(8) 0.83051(11) 0.15372(7) 0.0213(3) Uani 1 1 d . A .
C20 C 0.39329(9) 0.90771(11) 0.18433(7) 0.0246(3) Uani 1 1 d . . .
C21 C 0.44501(10) 0.94089(12) 0.23118(8) 0.0308(4) Uani 1 1 d . B .
H21 H 0.4328 0.9925 0.2526 0.037 Uiso 1 1 calc R . .
C22 C 0.51390(10) 0.89987(14) 0.24706(8) 0.0368(4) Uani 1 1 d . . .
H22 H 0.5486 0.9234 0.2791 0.044 Uiso 1 1 calc R B .
C23 C 0.53227(10) 0.82499(14) 0.21653(8) 0.0380(4) Uani 1 1 d . A .
H23 H 0.5797 0.7972 0.2279 0.046 Uiso 1 1 calc R . .
C24 C 0.48250(9) 0.78922(12) 0.16926(7) 0.0287(4) Uani 1 1 d . . .
C25 C 0.31758(9) 0.95368(12) 0.16799(8) 0.0302(4) Uani 1 1 d . B .
H25 H 0.2975 0.9353 0.1254 0.036 Uiso 1 1 calc R . .
C26 C 0.32404(13) 1.05429(14) 0.16847(12) 0.0549(6) Uani 1 1 d . . .
H26A H 0.3370 1.0749 0.2107 0.082 Uiso 1 1 calc R B .
H26B H 0.2756 1.0801 0.1515 0.082 Uiso 1 1 calc R . .
H26C H 0.3637 1.0724 0.1435 0.082 Uiso 1 1 calc R . .
C27 C 0.26132(12) 0.92348(17) 0.21082(13) 0.0590(7) Uani 1 1 d . . .
H27A H 0.2577 0.8590 0.2098 0.088 Uiso 1 1 calc R B .
H27B H 0.2115 0.9491 0.1976 0.088 Uiso 1 1 calc R . .
H27C H 0.2785 0.9429 0.2528 0.088 Uiso 1 1 calc R . .
C28 C 0.50397(18) 0.70717(18) 0.13671(12) 0.0372(4) Uani 0.75 1 d PD A 1
H28 H 0.4761 0.7089 0.0944 0.045 Uiso 0.75 1 calc PR A 1
C29 C 0.58760(16) 0.6960(3) 0.12949(17) 0.0584(9) Uani 0.75 1 d PD A 1
H29A H 0.6062 0.7492 0.1107 0.088 Uiso 0.75 1 calc PR A 1
H29B H 0.5942 0.6450 0.1032 0.088 Uiso 0.75 1 calc PR A 1
H29C H 0.6162 0.6866 0.1699 0.088 Uiso 0.75 1 calc PR A 1
C30 C 0.4767(2) 0.62129(17) 0.16903(15) 0.0526(9) Uani 0.75 1 d PD A 1
H30A H 0.4961 0.6222 0.2127 0.079 Uiso 0.75 1 calc PR A 1
H30B H 0.4959 0.5689 0.1497 0.079 Uiso 0.75 1 calc PR A 1
H30C H 0.4212 0.6197 0.1647 0.079 Uiso 0.75 1 calc PR A 1
C28A C 0.5032(4) 0.7019(2) 0.13528(14) 0.0372(4) Uani 0.25 1 d PRD A 2
H28A H 0.4625 0.6850 0.1020 0.045 Uiso 0.25 1 calc PR A 2
C29A C 0.5799(2) 0.7363(2) 0.1071(3) 0.048(3) Uani 0.25 1 d PRD A 2
H29D H 0.6190 0.7506 0.1409 0.072 Uiso 0.25 1 calc PR A 2
H29E H 0.5680 0.7891 0.0821 0.072 Uiso 0.25 1 calc PR A 2
H29F H 0.5985 0.6898 0.0817 0.072 Uiso 0.25 1 calc PR A 2
C30A C 0.5158(2) 0.6365(3) 0.1791(2) 0.041(2) Uani 0.25 1 d PRD A 2
H30D H 0.5647 0.6466 0.2036 0.061 Uiso 0.25 1 calc PR A 2
H30E H 0.5164 0.5789 0.1588 0.061 Uiso 0.25 1 calc PR A 2
H30F H 0.4754 0.6376 0.2059 0.061 Uiso 0.25 1 calc PR A 2
C31 C 0.51993(17) 0.9107(2) -0.02862(16) 0.0248(7) Uani 0.50 1 d P B 1
H31 H 0.5397 0.8502 -0.0358 0.030 Uiso 0.50 1 calc PR B 1
C32 C 0.58071(17) 0.9702(2) 0.00874(18) 0.0229(6) Uani 0.50 1 d P . 1
H32 H 0.6335 0.9475 0.0082 0.027 Uiso 0.50 1 calc PR . 1
C33 C 0.5630(3) 0.9937(3) 0.0724(2) 0.0279(10) Uani 0.50 1 d P . 1
H33 H 0.6003 0.9848 0.1065 0.033 Uiso 0.50 1 calc PR . 1
C34 C 0.4946(3) 1.0272(4) 0.0817(3) 0.0278(11) Uani 0.50 1 d P B 1
H34 H 0.4856 1.0436 0.1221 0.033 Uiso 0.50 1 calc PR B 1
C35 C 0.43267(18) 1.0391(2) 0.02985(18) 0.0230(6) Uani 0.50 1 d P B 1
H35 H 0.3849 1.0629 0.0436 0.028 Uiso 0.50 1 calc PR B 1
C36 C 0.45559(17) 1.0868(2) -0.02855(15) 0.0242(6) Uani 0.50 1 d P . 1
H36 H 0.4313 1.1460 -0.0354 0.029 Uiso 0.50 1 calc PR . 1
C37 C 0.4514(3) 1.0323(4) -0.0856(2) 0.0289(10) Uani 0.50 1 d P B 1
H37 H 0.4263 1.0556 -0.1227 0.035 Uiso 0.50 1 calc PR B 1
C38 C 0.4823(3) 0.9513(4) -0.0859(3) 0.0295(12) Uani 0.50 1 d P B 1
H38 H 0.4799 0.9195 -0.1234 0.035 Uiso 0.50 1 calc PR B 1
C41 C 0.92430(8) 0.71161(9) 0.91430(6) 0.0163(3) Uani 1 1 d . D .
C42 C 0.89724(8) 0.78025(10) 0.94918(6) 0.0187(3) Uani 1 1 d . . .
C43 C 0.87823(8) 0.86125(10) 0.92138(7) 0.0222(3) Uani 1 1 d . D .
H43 H 0.8595 0.9075 0.9447 0.027 Uiso 1 1 calc R . .
C44 C 0.88644(9) 0.87480(10) 0.86005(7) 0.0225(3) Uani 1 1 d . . .
H44 H 0.8759 0.9311 0.8421 0.027 Uiso 1 1 calc R D .
C45 C 0.91001(8) 0.80619(10) 0.82475(7) 0.0203(3) Uani 1 1 d . D .
H45 H 0.9138 0.8152 0.7823 0.024 Uiso 1 1 calc R . .
C46 C 0.92815(8) 0.72413(9) 0.85126(6) 0.0159(3) Uani 1 1 d . . .
C47 C 0.88594(9) 0.76409(10) 1.01512(7) 0.0241(3) Uani 1 1 d . C .
C48 C 0.82007(10) 0.72003(12) 1.02854(8) 0.0314(4) Uani 1 1 d . . .
C49 C 0.80902(13) 0.70830(15) 1.09006(9) 0.0459(5) Uani 1 1 d . D .
H49 H 0.7647 0.6791 1.1000 0.055 Uiso 1 1 calc R . .
C50 C 0.86140(13) 0.73851(17) 1.13656(9) 0.0510(6) Uani 1 1 d . . .
H50 H 0.8526 0.7304 1.1781 0.061 Uiso 1 1 calc R D .
C51 C 0.92625(12) 0.78031(15) 1.12333(8) 0.0443(5) Uani 1 1 d . C .
H51 H 0.9620 0.8004 1.1559 0.053 Uiso 1 1 calc R . .
C52 C 0.94019(10) 0.79363(12) 1.06263(7) 0.0307(4) Uani 1 1 d . . .
C53 C 0.75964(11) 0.69026(13) 0.97795(9) 0.0370(4) Uani 1 1 d . D .
H53 H 0.7853 0.6802 0.9403 0.044 Uiso 1 1 calc R . .
C54 C 0.72013(18) 0.60423(17) 0.99181(13) 0.0692(8) Uani 1 1 d . . .
H54A H 0.7582 0.5594 1.0050 0.104 Uiso 1 1 calc R D .
H54B H 0.6889 0.5839 0.9548 0.104 Uiso 1 1 calc R . .
H54C H 0.6879 0.6143 1.0246 0.104 Uiso 1 1 calc R . .
C55 C 0.70164(11) 0.76346(16) 0.96316(11) 0.0508(5) Uani 1 1 d . . .
H55A H 0.6760 0.7759 0.9995 0.076 Uiso 1 1 calc R D .
H55B H 0.6643 0.7447 0.9293 0.076 Uiso 1 1 calc R . .
H55C H 0.7274 0.8168 0.9512 0.076 Uiso 1 1 calc R . .
C56 C 1.01214(11) 0.83970(13) 1.04904(8) 0.0373(4) Uani 0.53 1 d PD C 1
H56 H 1.0095 0.8570 1.0048 0.045 Uiso 0.53 1 calc PR C 1
C57 C 1.07683(19) 0.7702(3) 1.06665(18) 0.0393(6) Uani 0.53 1 d PD C 1
H57A H 1.1263 0.7988 1.0668 0.059 Uiso 0.53 1 calc PR C 1
H57B H 1.0725 0.7221 1.0366 0.059 Uiso 0.53 1 calc PR C 1
H57C H 1.0720 0.7463 1.1076 0.059 Uiso 0.53 1 calc PR C 1
C58 C 1.0233(3) 0.9172(3) 1.0897(2) 0.0537(11) Uani 0.53 1 d PD C 1
H58A H 0.9775 0.9537 1.0848 0.081 Uiso 0.53 1 calc PR C 1
H58B H 1.0663 0.9518 1.0787 0.081 Uiso 0.53 1 calc PR C 1
H58C H 1.0333 0.8976 1.1324 0.081 Uiso 0.53 1 calc PR C 1
C56B C 1.01214(11) 0.83970(13) 1.04904(8) 0.0373(4) Uani 0.47 1 d PD C 2
H56B H 1.0203 0.8228 1.0062 0.045 Uiso 0.47 1 calc PR C 2
C57B C 1.0872(2) 0.8235(3) 1.08861(19) 0.0393(6) Uani 0.47 1 d PD C 2
H57D H 1.0907 0.8621 1.1247 0.059 Uiso 0.47 1 calc PR C 2
H57E H 1.1292 0.8362 1.0646 0.059 Uiso 0.47 1 calc PR C 2
H57F H 1.0899 0.7617 1.1019 0.059 Uiso 0.47 1 calc PR C 2
C58B C 1.0038(2) 0.9460(2) 1.0492(2) 0.0399(9) Uani 0.47 1 d PD C 2
H58D H 0.9686 0.9645 1.0138 0.060 Uiso 0.47 1 calc PR C 2
H58E H 1.0534 0.9731 1.0468 0.060 Uiso 0.47 1 calc PR C 2
H58F H 0.9842 0.9648 1.0872 0.060 Uiso 0.47 1 calc PR C 2
C59 C 0.94686(8) 0.64806(10) 0.81193(6) 0.0180(3) Uani 1 1 d . D .
C60 C 1.02034(8) 0.63817(10) 0.79466(7) 0.0221(3) Uani 1 1 d . . .
C61 C 1.03504(10) 0.56662(12) 0.75782(8) 0.0303(4) Uani 1 1 d . D .
H61 H 1.0844 0.5591 0.7461 0.036 Uiso 1 1 calc R . .
C62 C 0.97897(10) 0.50651(12) 0.73812(8) 0.0333(4) Uani 1 1 d . . .
H62 H 0.9899 0.4585 0.7127 0.040 Uiso 1 1 calc R D .
C63 C 0.90699(10) 0.51631(11) 0.75544(8) 0.0303(4) Uani 1 1 d . D .
H63 H 0.8688 0.4747 0.7418 0.036 Uiso 1 1 calc R . .
C64 C 0.88954(9) 0.58618(10) 0.79259(7) 0.0222(3) Uani 1 1 d . . .
C65 C 1.08337(8) 0.70345(12) 0.81475(7) 0.0275(3) Uani 1 1 d . D .
H65 H 1.0648 0.7437 0.8459 0.033 Uiso 1 1 calc R . .
C66 C 1.15519(10) 0.65809(15) 0.84482(9) 0.0422(5) Uani 1 1 d . . .
H66A H 1.1434 0.6250 0.8809 0.063 Uiso 1 1 calc R D .
H66B H 1.1938 0.7027 0.8574 0.063 Uiso 1 1 calc R . .
H66C H 1.1743 0.6175 0.8154 0.063 Uiso 1 1 calc R . .
C67 C 1.10190(11) 0.75993(14) 0.76079(9) 0.0403(4) Uani 1 1 d . . .
H67A H 1.1193 0.7219 0.7291 0.060 Uiso 1 1 calc R D .
H67B H 1.1419 0.8021 0.7750 0.060 Uiso 1 1 calc R . .
H67C H 1.0564 0.7920 0.7437 0.060 Uiso 1 1 calc R . .
C68 C 0.80960(9) 0.59560(11) 0.81047(8) 0.0284(4) Uani 1 1 d . D .
H68 H 0.8128 0.6332 0.8482 0.034 Uiso 1 1 calc R . .
C69 C 0.77476(14) 0.50776(16) 0.82594(11) 0.0559(6) Uani 1 1 d . . .
H69A H 0.7261 0.5183 0.8417 0.084 Uiso 1 1 calc R D .
H69B H 0.8090 0.4772 0.8572 0.084 Uiso 1 1 calc R . .
H69C H 0.7667 0.4713 0.7889 0.084 Uiso 1 1 calc R . .
C70 C 0.75826(11) 0.64255(19) 0.76074(11) 0.0560(6) Uani 1 1 d . . .
H70A H 0.7781 0.7018 0.7546 0.084 Uiso 1 1 calc R D .
H70B H 0.7072 0.6471 0.7732 0.084 Uiso 1 1 calc R . .
H70C H 0.7563 0.6091 0.7224 0.084 Uiso 1 1 calc R . .
C71 C 0.91264(18) 0.5029(2) 1.0004(2) 0.0319(8) Uani 0.50 1 d P D 1
H71 H 0.8561 0.5026 0.9931 0.038 Uiso 0.50 1 calc PR D 1
C72 C 0.94834(18) 0.4150(2) 0.98021(16) 0.0267(7) Uani 0.50 1 d P . 1
H72 H 0.9122 0.3642 0.9774 0.032 Uiso 0.50 1 calc PR . 1
C73 C 0.9904(3) 0.4243(3) 0.9246(2) 0.0310(11) Uani 0.50 1 d P D 1
H73 H 0.9797 0.3843 0.8914 0.037 Uiso 0.50 1 calc PR D 1
C74 C 1.0406(2) 0.4850(3) 0.92078(19) 0.0300(10) Uani 0.50 1 d P D 1
H74 H 1.0656 0.4879 0.8848 0.036 Uiso 0.50 1 calc PR D 1
C75 C 1.06146(17) 0.5526(2) 0.97199(15) 0.0250(6) Uani 0.50 1 d P D 1
H75 H 1.1020 0.5944 0.9624 0.030 Uiso 0.50 1 calc PR D 1
C76 C 1.07478(18) 0.5155(2) 1.03873(16) 0.0232(6) Uani 0.50 1 d P . 1
H76 H 1.1282 0.5233 1.0577 0.028 Uiso 0.50 1 calc PR . 1
C77 C 1.0187(3) 0.5409(3) 1.0809(2) 0.0299(11) Uani 0.50 1 d P . 1
H77 H 1.0360 0.5638 1.1203 0.036 Uiso 0.50 1 calc PR . 1
C78 C 0.9415(2) 0.5316(3) 1.0635(2) 0.0250(6) Uani 0.50 1 d P D 1
H78 H 0.9068 0.5438 1.0923 0.030 Uiso 0.50 1 calc PR D 1
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'
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
_geom_angle_site_symmetry_3
C32 Ga1 C1 134.28(10) 3_675 .
C32 Ga1 C35 25.22(12) 3_675 .
C1 Ga1 C35 132.42(10) . .
C32 Ga1 C36 93.54(13) 3_675 3_675
C1 Ga1 C36 131.81(10) . 3_675
C35 Ga1 C36 87.03(13) . 3_675
C32 Ga1 C31 82.60(13) 3_675 .
C1 Ga1 C31 135.27(10) . .
C35 Ga1 C31 91.99(13) . .
C36 Ga1 C31 37.22(13) 3_675 .
C32 Ga1 C34 60.49(19) 3_675 .
C1 Ga1 C34 130.26(15) . .
C35 Ga1 C34 37.64(19) . .
C36 Ga1 C34 61.62(18) 3_675 .
C31 Ga1 C34 86.40(17) . .
C32 Ga1 C33 36.61(17) 3_675 3_675
C1 Ga1 C33 134.62(12) . 3_675
C35 Ga1 C33 59.94(16) . 3_675
C36 Ga1 C33 85.27(15) 3_675 3_675
C31 Ga1 C33 56.90(16) . 3_675
C34 Ga1 C33 87.07(19) . 3_675
C32 Ga1 Ga1 45.16(9) 3_675 3_675
C1 Ga1 Ga1 178.30(4) . 3_675
C35 Ga1 Ga1 46.20(9) . 3_675
C36 Ga1 Ga1 48.54(9) 3_675 3_675
C31 Ga1 Ga1 46.25(9) . 3_675
C34 Ga1 Ga1 48.11(14) . 3_675
C33 Ga1 Ga1 46.31(11) 3_675 3_675
C76 Ga2 C41 136.68(10) 3_767 .
C76 Ga2 C75 84.58(14) 3_767 .
C41 Ga2 C75 130.02(10) . .
C76 Ga2 C71 27.82(14) 3_767 .
C41 Ga2 C71 137.48(10) . .
C75 Ga2 C71 92.44(13) . .
C76 Ga2 C72 94.05(13) 3_767 3_767
C41 Ga2 C72 129.26(10) . 3_767
C75 Ga2 C72 34.45(14) . 3_767
C71 Ga2 C72 85.59(13) . 3_767
C76 Ga2 C77 38.11(18) 3_767 3_767
C41 Ga2 C77 130.34(13) . 3_767
C75 Ga2 C77 60.48(18) . 3_767
C71 Ga2 C77 63.92(19) . 3_767
C72 Ga2 C77 87.20(16) 3_767 3_767
C76 Ga2 C74 61.72(16) 3_767 .
C41 Ga2 C74 127.31(11) . .
C75 Ga2 C74 37.69(14) . .
C71 Ga2 C74 83.30(16) . .
C72 Ga2 C74 70.07(13) 3_767 .
C77 Ga2 C74 26.29(18) 3_767 .
C76 Ga2 Ga2 46.26(9) 3_767 3_767
C41 Ga2 Ga2 176.29(4) . 3_767
C75 Ga2 Ga2 46.29(9) . 3_767
C71 Ga2 Ga2 46.22(9) . 3_767
C72 Ga2 Ga2 47.90(9) 3_767 3_767
C77 Ga2 Ga2 49.68(12) 3_767 3_767
C74 Ga2 Ga2 50.62(10) . 3_767
C2 C1 C6 119.24(13) . .
C2 C1 Ga1 118.84(10) . .
C6 C1 Ga1 121.93(11) . .
C3 C2 C1 119.96(14) . .
C3 C2 C7 120.64(13) . .
C1 C2 C7 119.33(13) . .
C4 C3 C2 120.33(14) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.29(15) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C4 C5 C6 120.31(14) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 119.85(14) . .
C5 C6 C19 120.09(13) . .
C1 C6 C19 120.02(13) . .
C8 C7 C12 120.79(14) . .
C8 C7 C2 120.39(13) . .
C12 C7 C2 118.82(14) . .
C9 C8 C7 118.40(14) . .
C9 C8 C13 120.40(14) . .
C7 C8 C13 121.13(13) . .
C10 C9 C8 121.18(16) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C11 C10 C9 120.25(15) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 120.74(16) . .
C10 C11 H11 119.6 . .
C12 C11 H11 119.6 . .
C11 C12 C7 118.64(15) . .
C11 C12 C16 119.85(16) . .
C7 C12 C16 121.50(15) . .
C8 C13 C14 113.91(14) . .
C8 C13 C15 109.67(14) . .
C14 C13 C15 109.90(15) . .
C8 C13 H13 107.7 . .
C14 C13 H13 107.7 . .
C15 C13 H13 107.7 . .
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 110.55(16) . .
C12 C16 C17 112.08(19) . .
C18 C16 C17 110.8(2) . .
C12 C16 H16 107.7 . .
C18 C16 H16 107.7 . .
C17 C16 H16 107.7 . .
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 . .
C20 C19 C24 120.33(14) . .
C20 C19 C6 120.47(13) . .
C24 C19 C6 119.19(14) . .
C21 C20 C19 118.79(15) . .
C21 C20 C25 120.00(15) . .
C19 C20 C25 121.19(14) . .
C22 C21 C20 120.97(17) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C23 C22 C21 120.09(16) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 121.15(16) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C19 118.63(16) . .
C23 C24 C28 120.04(18) . .
C19 C24 C28 121.31(18) . .
C23 C24 C28A 120.9(3) . .
C19 C24 C28A 120.4(3) . .
C28 C24 C28A 1.4(3) . .
C27 C25 C20 110.09(15) . .
C27 C25 C26 110.52(18) . .
C20 C25 C26 113.05(15) . .
C27 C25 H25 107.7 . .
C20 C25 H25 107.7 . .
C26 C25 H25 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 C29 116.4(2) . .
C24 C28 C30 111.1(2) . .
C29 C28 C30 107.9(3) . .
C24 C28 H28 107.0 . .
C29 C28 H28 107.0 . .
C30 C28 H28 107.0 . .
C30A C28A C24 107.5(3) . .
C30A C28A C29A 114.4(5) . .
C24 C28A C29A 99.12(15) . .
C30A C28A H28A 111.7 . .
C24 C28A H28A 111.7 . .
C29A C28A H28A 111.7 . .
C28A C29A H29D 109.5 . .
C28A C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C28A C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C28A C30A H30D 109.5 . .
C28A C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C28A C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C38 C31 C32 114.8(3) . .
C38 C31 Ga1 98.7(3) . .
C32 C31 Ga1 105.8(2) . .
C38 C31 H31 112.2 . .
C32 C31 H31 112.2 . .
Ga1 C31 H31 112.2 . .
C33 C32 C31 114.5(3) . .
C33 C32 Ga1 92.9(2) . 3_675
C31 C32 Ga1 109.5(2) . 3_675
C33 C32 H32 112.8 . .
C31 C32 H32 112.8 . .
Ga1 C32 H32 112.8 3_675 .
C34 C33 C32 120.9(5) . .
C34 C33 Ga1 91.2(4) . 3_675
C32 C33 Ga1 50.54(18) . 3_675
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
Ga1 C33 H33 128.6 3_675 .
C33 C34 C35 121.6(5) . .
C33 C34 Ga1 90.3(4) . .
C35 C34 Ga1 54.5(2) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
Ga1 C34 H34 126.2 . .
C34 C35 C36 116.0(3) . .
C34 C35 Ga1 87.9(3) . .
C36 C35 Ga1 111.9(2) . .
C34 C35 H35 112.9 . .
C36 C35 H35 112.9 . .
Ga1 C35 H35 112.9 . .
C37 C36 C35 116.0(3) . .
C37 C36 Ga1 93.1(2) . 3_675
C35 C36 Ga1 107.1(2) . 3_675
C37 C36 H36 113.0 . .
C35 C36 H36 113.0 . .
Ga1 C36 H36 113.0 3_675 .
C38 C37 C36 121.8(5) . .
C38 C37 H37 119.1 . .
C36 C37 H37 119.1 . .
C37 C38 C31 121.2(5) . .
C37 C38 H38 119.4 . .
C31 C38 H38 119.4 . .
C46 C41 C42 119.52(13) . .
C46 C41 Ga2 123.01(10) . .
C42 C41 Ga2 117.42(10) . .
C43 C42 C41 119.59(13) . .
C43 C42 C47 120.76(13) . .
C41 C42 C47 119.59(13) . .
C44 C43 C42 120.51(14) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C45 120.13(14) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 120.36(13) . .
C44 C45 H45 119.8 . .
C46 C45 H45 119.8 . .
C45 C46 C41 119.70(13) . .
C45 C46 C59 120.13(12) . .
C41 C46 C59 120.05(12) . .
C48 C47 C52 120.75(15) . .
C48 C47 C42 118.98(14) . .
C52 C47 C42 120.27(15) . .
C49 C48 C47 118.32(18) . .
C49 C48 C53 120.06(17) . .
C47 C48 C53 121.53(14) . .
C50 C49 C48 121.0(2) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C51 C50 C49 120.58(17) . .
C51 C50 H50 119.7 . .
C49 C50 H50 119.7 . .
C50 C51 C52 120.81(19) . .
C50 C51 H51 119.6 . .
C52 C51 H51 119.6 . .
C51 C52 C47 118.54(18) . .
C51 C52 C56 119.97(17) . .
C47 C52 C56 121.49(15) . .
C48 C53 C55 110.05(16) . .
C48 C53 C54 114.23(19) . .
C55 C53 C54 110.41(19) . .
C48 C53 H53 107.3 . .
C55 C53 H53 107.3 . .
C54 C53 H53 107.3 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C58 C56 C52 107.8(2) . .
C58 C56 C57 110.0(3) . .
C52 C56 C57 104.6(2) . .
C58 C56 H56 111.4 . .
C52 C56 H56 111.4 . .
C57 C56 H56 111.4 . .
C56 C57 H57A 109.5 . .
C56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C58 H58A 109.5 . .
C56 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
H57D C57B H57E 109.5 . .
H57D C57B H57F 109.5 . .
H57E C57B H57F 109.5 . .
H58D C58B H58E 109.5 . .
H58D C58B H58F 109.5 . .
H58E C58B H58F 109.5 . .
C60 C59 C64 120.47(13) . .
C60 C59 C46 120.64(13) . .
C64 C59 C46 118.89(13) . .
C61 C60 C59 118.63(14) . .
C61 C60 C65 119.54(14) . .
C59 C60 C65 121.83(13) . .
C62 C61 C60 121.16(16) . .
C62 C61 H61 119.4 . .
C60 C61 H61 119.4 . .
C61 C62 C63 119.97(15) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 121.14(15) . .
C62 C63 H63 119.4 . .
C64 C63 H63 119.4 . .
C63 C64 C59 118.63(15) . .
C63 C64 C68 119.91(14) . .
C59 C64 C68 121.46(13) . .
C60 C65 C67 110.94(13) . .
C60 C65 C66 112.48(15) . .
C67 C65 C66 110.03(15) . .
C60 C65 H65 107.7 . .
C67 C65 H65 107.7 . .
C66 C65 H65 107.7 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C70 C68 C69 110.12(17) . .
C70 C68 C64 111.17(14) . .
C69 C68 C64 112.97(16) . .
C70 C68 H68 107.4 . .
C69 C68 H68 107.4 . .
C64 C68 H68 107.4 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C78 C71 C72 114.0(3) . .
C78 C71 Ga2 95.3(3) . .
C72 C71 Ga2 108.5(2) . .
C78 C71 H71 112.6 . .
C72 C71 H71 112.6 . .
Ga2 C71 H71 112.6 . .
C73 C72 C71 113.9(3) . .
C73 C72 Ga2 96.7(3) . 3_767
C71 C72 Ga2 104.9(2) . 3_767
C73 C72 H72 113.3 . .
C71 C72 H72 113.3 . .
Ga2 C72 H72 113.3 3_767 .
C74 C73 C72 122.0(5) . .
C74 C73 H73 119.0 . .
C72 C73 H73 119.0 . .
C73 C74 C75 122.6(4) . .
C73 C74 Ga2 93.6(3) . .
C75 C74 Ga2 51.89(17) . .
C73 C74 H74 118.7 . .
C75 C74 H74 118.7 . .
Ga2 C74 H74 125.2 . .
C74 C75 C76 116.4(3) . .
C74 C75 Ga2 90.4(2) . .
C76 C75 Ga2 109.3(2) . .
C74 C75 H75 112.9 . .
C76 C75 H75 112.9 . .
Ga2 C75 H75 112.9 . .
C77 C76 C75 116.7(3) . .
C77 C76 Ga2 89.1(3) . 3_767
C75 C76 Ga2 111.4(2) . 3_767
C77 C76 H76 112.5 . .
C75 C76 H76 112.5 . .
Ga2 C76 H76 112.5 3_767 .
C78 C77 C76 121.0(5) . .
C78 C77 Ga2 90.5(3) . 3_767
C76 C77 Ga2 52.79(19) . 3_767
C78 C77 H77 119.5 . .
C76 C77 H77 119.5 . .
Ga2 C77 H77 127.3 3_767 .
C77 C78 C71 120.7(4) . .
C77 C78 H78 119.7 . .
C71 C78 H78 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 C32 1.954(3) 3_675
Ga1 C1 1.9599(14) .
Ga1 C35 1.999(3) .
Ga1 C36 2.005(3) 3_675
Ga1 C31 2.005(3) .
Ga1 C34 2.454(5) .
Ga1 C33 2.528(5) 3_675
Ga1 Ga1 3.8800(4) 3_675
Ga2 C76 1.916(3) 3_767
Ga2 C41 1.9505(14) .
Ga2 C75 1.974(3) .
Ga2 C71 2.022(3) .
Ga2 C72 2.034(3) 3_767
Ga2 C77 2.405(5) 3_767
Ga2 C74 2.508(4) .
Ga2 Ga2 3.8635(4) 3_767
C1 C2 1.404(2) .
C1 C6 1.404(2) .
C2 C3 1.395(2) .
C2 C7 1.499(2) .
C3 C4 1.383(2) .
C3 H3 0.9500 .
C4 C5 1.384(2) .
C4 H4 0.9500 .
C5 C6 1.397(2) .
C5 H5 0.9500 .
C6 C19 1.498(2) .
C7 C8 1.408(2) .
C7 C12 1.412(2) .
C8 C9 1.394(2) .
C8 C13 1.522(2) .
C9 C10 1.384(2) .
C9 H9 0.9500 .
C10 C11 1.382(3) .
C10 H10 0.9500 .
C11 C12 1.397(2) .
C11 H11 0.9500 .
C12 C16 1.521(2) .
C13 C14 1.531(2) .
C13 C15 1.531(3) .
C13 H13 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 1.529(3) .
C16 C17 1.529(3) .
C16 H16 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 C20 1.407(2) .
C19 C24 1.410(2) .
C20 C21 1.392(2) .
C20 C25 1.521(2) .
C21 C22 1.382(3) .
C21 H21 0.9500 .
C22 C23 1.376(3) .
C22 H22 0.9500 .
C23 C24 1.393(2) .
C23 H23 0.9500 .
C24 C28 1.505(3) .
C24 C28A 1.583(5) .
C25 C27 1.519(3) .
C25 C26 1.530(3) .
C25 H25 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 C29 1.522(4) .
C28 C30 1.585(4) .
C28 H28 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 .
C28A C30A 1.381(3) .
C28A C29A 1.645(4) .
C28A H28A 1.0000 .
C29A H29D 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30D 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
C31 C38 1.488(8) .
C31 C32 1.566(5) .
C31 H31 1.0000 .
C32 C33 1.509(6) .
C32 Ga1 1.954(3) 3_675
C32 H32 1.0000 .
C33 C34 1.354(9) .
C33 Ga1 2.528(5) 3_675
C33 H33 0.9500 .
C34 C35 1.500(7) .
C34 H34 0.9500 .
C35 C36 1.564(4) .
C35 H35 1.0000 .
C36 C37 1.493(7) .
C36 Ga1 2.005(3) 3_675
C36 H36 1.0000 .
C37 C38 1.346(9) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C41 C46 1.4046(19) .
C41 C42 1.408(2) .
C42 C43 1.395(2) .
C42 C47 1.502(2) .
C43 C44 1.385(2) .
C43 H43 0.9500 .
C44 C45 1.390(2) .
C44 H44 0.9500 .
C45 C46 1.395(2) .
C45 H45 0.9500 .
C46 C59 1.4999(19) .
C47 C48 1.408(2) .
C47 C52 1.409(2) .
C48 C49 1.397(2) .
C48 C53 1.521(3) .
C49 C50 1.378(3) .
C49 H49 0.9500 .
C50 C51 1.375(3) .
C50 H50 0.9500 .
C51 C52 1.396(2) .
C51 H51 0.9500 .
C52 C56 1.516(3) .
C53 C55 1.524(3) .
C53 C54 1.528(3) .
C53 H53 1.0000 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C58 1.474(4) .
C56 C57 1.575(4) .
C56 H56 1.0000 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C57B H57D 0.9800 .
C57B H57E 0.9800 .
C57B H57F 0.9800 .
C58B H58D 0.9800 .
C58B H58E 0.9800 .
C58B H58F 0.9800 .
C59 C60 1.409(2) .
C59 C64 1.414(2) .
C60 C61 1.395(2) .
C60 C65 1.522(2) .
C61 C62 1.383(2) .
C61 H61 0.9500 .
C62 C63 1.384(3) .
C62 H62 0.9500 .
C63 C64 1.393(2) .
C63 H63 0.9500 .
C64 C68 1.523(2) .
C65 C67 1.527(3) .
C65 C66 1.531(2) .
C65 H65 1.0000 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 C70 1.517(3) .
C68 C69 1.523(3) .
C68 H68 1.0000 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 C78 1.485(6) .
C71 C72 1.561(5) .
C71 H71 1.0000 .
C72 C73 1.508(7) .
C72 Ga2 2.034(3) 3_767
C72 H72 1.0000 .
C73 C74 1.291(8) .
C73 H73 0.9500 .
C74 C75 1.534(6) .
C74 H74 0.9500 .
C75 C76 1.560(4) .
C75 H75 1.0000 .
C76 C77 1.485(7) .
C76 Ga2 1.916(3) 3_767
C76 H76 1.0000 .
C77 C78 1.390(7) .
C77 Ga2 2.405(5) 3_767
C77 H77 0.9500 .
C78 H78 0.9500 .
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
C32 Ga1 C1 C2 72.4(2) 3_675 .
C35 Ga1 C1 C2 107.24(19) . .
C36 Ga1 C1 C2 -116.44(17) 3_675 .
C31 Ga1 C1 C2 -64.41(19) . .
C34 Ga1 C1 C2 158.0(2) . .
C33 Ga1 C1 C2 20.2(2) 3_675 .
Ga1 Ga1 C1 C2 142.5(14) 3_675 .
C32 Ga1 C1 C6 -107.3(2) 3_675 .
C35 Ga1 C1 C6 -72.4(2) . .
C36 Ga1 C1 C6 63.92(19) 3_675 .
C31 Ga1 C1 C6 115.95(18) . .
C34 Ga1 C1 C6 -21.6(3) . .
C33 Ga1 C1 C6 -159.5(2) 3_675 .
Ga1 Ga1 C1 C6 -37.1(15) 3_675 .
C6 C1 C2 C3 0.7(2) . .
Ga1 C1 C2 C3 -178.95(12) . .
C6 C1 C2 C7 -176.34(13) . .
Ga1 C1 C2 C7 4.01(19) . .
C1 C2 C3 C4 0.6(2) . .
C7 C2 C3 C4 177.58(15) . .
C2 C3 C4 C5 -1.1(3) . .
C3 C4 C5 C6 0.4(3) . .
C4 C5 C6 C1 0.9(2) . .
C4 C5 C6 C19 -176.68(16) . .
C2 C1 C6 C5 -1.4(2) . .
Ga1 C1 C6 C5 178.20(12) . .
C2 C1 C6 C19 176.15(14) . .
Ga1 C1 C6 C19 -4.2(2) . .
C3 C2 C7 C8 96.36(18) . .
C1 C2 C7 C8 -86.63(18) . .
C3 C2 C7 C12 -84.17(19) . .
C1 C2 C7 C12 92.84(18) . .
C12 C7 C8 C9 0.4(2) . .
C2 C7 C8 C9 179.89(14) . .
C12 C7 C8 C13 177.38(14) . .
C2 C7 C8 C13 -3.2(2) . .
C7 C8 C9 C10 0.2(2) . .
C13 C8 C9 C10 -176.76(15) . .
C8 C9 C10 C11 -0.4(3) . .
C9 C10 C11 C12 -0.1(3) . .
C10 C11 C12 C7 0.7(3) . .
C10 C11 C12 C16 179.57(17) . .
C8 C7 C12 C11 -0.9(2) . .
C2 C7 C12 C11 179.65(14) . .
C8 C7 C12 C16 -179.72(15) . .
C2 C7 C12 C16 0.8(2) . .
C9 C8 C13 C14 -35.7(2) . .
C7 C8 C13 C14 147.46(16) . .
C9 C8 C13 C15 87.97(18) . .
C7 C8 C13 C15 -88.92(18) . .
C11 C12 C16 C18 -70.5(2) . .
C7 C12 C16 C18 108.3(2) . .
C11 C12 C16 C17 53.7(2) . .
C7 C12 C16 C17 -127.51(19) . .
C5 C6 C19 C20 -91.23(19) . .
C1 C6 C19 C20 91.19(18) . .
C5 C6 C19 C24 89.68(19) . .
C1 C6 C19 C24 -87.90(19) . .
C24 C19 C20 C21 -1.8(2) . .
C6 C19 C20 C21 179.16(14) . .
C24 C19 C20 C25 179.58(15) . .
C6 C19 C20 C25 0.5(2) . .
C19 C20 C21 C22 0.9(2) . .
C25 C20 C21 C22 179.57(16) . .
C20 C21 C22 C23 -0.1(3) . .
C21 C22 C23 C24 0.2(3) . .
C22 C23 C24 C19 -1.0(3) . .
C22 C23 C24 C28 -179.89(19) . .
C22 C23 C24 C28A -178.7(2) . .
C20 C19 C24 C23 1.8(2) . .
C6 C19 C24 C23 -179.09(15) . .
C20 C19 C24 C28 -179.33(17) . .
C6 C19 C24 C28 -0.2(2) . .
C20 C19 C24 C28A 179.47(17) . .
C6 C19 C24 C28A -1.4(2) . .
C21 C20 C25 C27 -83.4(2) . .
C19 C20 C25 C27 95.2(2) . .
C21 C20 C25 C26 40.7(2) . .
C19 C20 C25 C26 -140.63(18) . .
C23 C24 C28 C29 -33.5(3) . .
C19 C24 C28 C29 147.7(2) . .
C28A C24 C28 C29 -163(11) . .
C23 C24 C28 C30 90.5(3) . .
C19 C24 C28 C30 -88.3(3) . .
C28A C24 C28 C30 -39(10) . .
C23 C24 C28A C30A 58.2(5) . .
C19 C24 C28A C30A -119.4(4) . .
C28 C24 C28A C30A 109(11) . .
C23 C24 C28A C29A -61.12(17) . .
C19 C24 C28A C29A 121.28(15) . .
C28 C24 C28A C29A -10(11) . .
C32 Ga1 C31 C38 -47.3(3) 3_675 .
C1 Ga1 C31 C38 103.1(3) . .
C35 Ga1 C31 C38 -70.8(3) . .
C36 Ga1 C31 C38 -153.2(4) 3_675 .
C34 Ga1 C31 C38 -108.0(3) . .
C33 Ga1 C31 C38 -19.1(3) 3_675 .
Ga1 Ga1 C31 C38 -78.0(3) 3_675 .
C32 Ga1 C31 C32 71.7(2) 3_675 .
C1 Ga1 C31 C32 -137.92(17) . .
C35 Ga1 C31 C32 48.2(2) . .
C36 Ga1 C31 C32 -34.2(2) 3_675 .
C34 Ga1 C31 C32 11.0(2) . .
C33 Ga1 C31 C32 99.9(3) 3_675 .
Ga1 Ga1 C31 C32 41.02(15) 3_675 .
C38 C31 C32 C33 118.0(4) . .
Ga1 C31 C32 C33 10.3(4) . .
C38 C31 C32 Ga1 15.3(4) . 3_675
Ga1 C31 C32 Ga1 -92.4(2) . 3_675
C31 C32 C33 C34 -50.6(5) . .
Ga1 C32 C33 C34 62.5(4) 3_675 .
C31 C32 C33 Ga1 -113.0(3) . 3_675
C32 C33 C34 C35 2.5(7) . .
Ga1 C33 C34 C35 45.7(5) 3_675 .
C32 C33 C34 Ga1 49.7(4) . .
Ga1 C33 C34 Ga1 92.92(19) 3_675 .
C32 Ga1 C34 C33 -115.4(4) 3_675 .
C1 Ga1 C34 C33 119.7(3) . .
C35 Ga1 C34 C33 -129.8(5) . .
C36 Ga1 C34 C33 -2.7(3) 3_675 .
C31 Ga1 C34 C33 -31.9(3) . .
C33 Ga1 C34 C33 -88.9(4) 3_675 .
Ga1 Ga1 C34 C33 -60.9(3) 3_675 .
C32 Ga1 C34 C35 14.4(2) 3_675 .
C1 Ga1 C34 C35 -110.5(2) . .
C36 Ga1 C34 C35 127.2(3) 3_675 .
C31 Ga1 C34 C35 98.0(3) . .
C33 Ga1 C34 C35 41.0(3) 3_675 .
Ga1 Ga1 C34 C35 68.9(2) 3_675 .
C33 C34 C35 C36 -49.0(6) . .
Ga1 C34 C35 C36 -113.4(3) . .
C33 C34 C35 Ga1 64.4(5) . .
C32 Ga1 C35 C34 -149.4(4) 3_675 .
C1 Ga1 C35 C34 104.4(3) . .
C36 Ga1 C35 C34 -44.6(3) 3_675 .
C31 Ga1 C35 C34 -81.5(3) . .
C33 Ga1 C35 C34 -130.8(3) 3_675 .
Ga1 Ga1 C35 C34 -74.3(3) 3_675 .
C32 Ga1 C35 C36 -32.1(3) 3_675 .
C1 Ga1 C35 C36 -138.31(17) . .
C36 Ga1 C35 C36 72.7(2) 3_675 .
C31 Ga1 C35 C36 35.8(2) . .
C34 Ga1 C35 C36 117.3(3) . .
C33 Ga1 C35 C36 -13.5(2) 3_675 .
Ga1 Ga1 C35 C36 43.05(16) 3_675 .
C34 C35 C36 C37 114.8(4) . .
Ga1 C35 C36 C37 16.0(4) . .
C34 C35 C36 Ga1 12.5(4) . 3_675
Ga1 C35 C36 Ga1 -86.3(2) . 3_675
C35 C36 C37 C38 -48.7(5) . .
Ga1 C36 C37 C38 62.1(4) 3_675 .
C36 C37 C38 C31 2.1(7) . .
C32 C31 C38 C37 -50.9(6) . .
Ga1 C31 C38 C37 61.1(5) . .
C76 Ga2 C41 C46 -72.0(2) 3_767 .
C75 Ga2 C41 C46 63.30(18) . .
C71 Ga2 C41 C46 -113.4(2) . .
C72 Ga2 C41 C46 108.52(17) 3_767 .
C77 Ga2 C41 C46 -19.2(2) 3_767 .
C74 Ga2 C41 C46 14.54(19) . .
Ga2 Ga2 C41 C46 69.5(7) 3_767 .
C76 Ga2 C41 C42 110.64(19) 3_767 .
C75 Ga2 C41 C42 -114.04(16) . .
C71 Ga2 C41 C42 69.3(2) . .
C72 Ga2 C41 C42 -68.81(18) 3_767 .
C77 Ga2 C41 C42 163.5(2) 3_767 .
C74 Ga2 C41 C42 -162.79(16) . .
Ga2 Ga2 C41 C42 -107.8(6) 3_767 .
C46 C41 C42 C43 -3.2(2) . .
Ga2 C41 C42 C43 174.22(11) . .
C46 C41 C42 C47 174.08(13) . .
Ga2 C41 C42 C47 -8.48(18) . .
C41 C42 C43 C44 -0.6(2) . .
C47 C42 C43 C44 -177.87(14) . .
C42 C43 C44 C45 3.4(2) . .
C43 C44 C45 C46 -2.3(2) . .
C44 C45 C46 C41 -1.6(2) . .
C44 C45 C46 C59 174.54(13) . .
C42 C41 C46 C45 4.3(2) . .
Ga2 C41 C46 C45 -173.00(10) . .
C42 C41 C46 C59 -171.83(13) . .
Ga2 C41 C46 C59 10.89(18) . .
C43 C42 C47 C48 97.30(18) . .
C41 C42 C47 C48 -79.96(18) . .
C43 C42 C47 C52 -81.98(19) . .
C41 C42 C47 C52 100.76(18) . .
C52 C47 C48 C49 1.5(2) . .
C42 C47 C48 C49 -177.73(16) . .
C52 C47 C48 C53 178.01(16) . .
C42 C47 C48 C53 -1.3(2) . .
C47 C48 C49 C50 -0.4(3) . .
C53 C48 C49 C50 -176.93(19) . .
C48 C49 C50 C51 -0.6(3) . .
C49 C50 C51 C52 0.5(3) . .
C50 C51 C52 C47 0.6(3) . .
C50 C51 C52 C56 -179.87(18) . .
C48 C47 C52 C51 -1.7(2) . .
C42 C47 C52 C51 177.61(15) . .
C48 C47 C52 C56 178.86(15) . .
C42 C47 C52 C56 -1.9(2) . .
C49 C48 C53 C55 87.2(2) . .
C47 C48 C53 C55 -89.2(2) . .
C49 C48 C53 C54 -37.7(3) . .
C47 C48 C53 C54 145.93(18) . .
C51 C52 C56 C58 -44.6(3) . .
C47 C52 C56 C58 134.9(2) . .
C51 C52 C56 C57 72.5(2) . .
C47 C52 C56 C57 -108.0(2) . .
C45 C46 C59 C60 82.60(18) . .
C41 C46 C59 C60 -101.30(16) . .
C45 C46 C59 C64 -97.59(17) . .
C41 C46 C59 C64 78.51(17) . .
C64 C59 C60 C61 0.5(2) . .
C46 C59 C60 C61 -179.72(14) . .
C64 C59 C60 C65 -179.91(14) . .
C46 C59 C60 C65 -0.1(2) . .
C59 C60 C61 C62 0.4(3) . .
C65 C60 C61 C62 -179.28(16) . .
C60 C61 C62 C63 -0.6(3) . .
C61 C62 C63 C64 0.1(3) . .
C62 C63 C64 C59 0.7(2) . .
C62 C63 C64 C68 179.52(16) . .
C60 C59 C64 C63 -1.0(2) . .
C46 C59 C64 C63 179.20(14) . .
C60 C59 C64 C68 -179.79(14) . .
C46 C59 C64 C68 0.4(2) . .
C61 C60 C65 C67 71.3(2) . .
C59 C60 C65 C67 -108.28(17) . .
C61 C60 C65 C66 -52.4(2) . .
C59 C60 C65 C66 127.99(16) . .
C63 C64 C68 C70 -83.8(2) . .
C59 C64 C68 C70 95.0(2) . .
C63 C64 C68 C69 40.6(2) . .
C59 C64 C68 C69 -140.61(16) . .
C76 Ga2 C71 C78 149.0(4) 3_767 .
C41 Ga2 C71 C78 -107.1(2) . .
C75 Ga2 C71 C78 75.5(2) . .
C72 Ga2 C71 C78 41.7(2) 3_767 .
C77 Ga2 C71 C78 130.7(3) 3_767 .
C74 Ga2 C71 C78 112.1(2) . .
Ga2 Ga2 C71 C78 72.7(2) 3_767 .
C76 Ga2 C71 C72 31.6(3) 3_767 .
C41 Ga2 C71 C72 135.46(17) . .
C75 Ga2 C71 C72 -42.0(3) . .
C72 Ga2 C71 C72 -75.8(3) 3_767 .
C77 Ga2 C71 C72 13.3(2) 3_767 .
C74 Ga2 C71 C72 -5.3(2) . .
Ga2 Ga2 C71 C72 -44.80(17) 3_767 .
C78 C71 C72 C73 -119.5(4) . .
Ga2 C71 C72 C73 -14.7(4) . .
C78 C71 C72 Ga2 -15.1(3) . 3_767
Ga2 C71 C72 Ga2 89.7(2) . 3_767
C71 C72 C73 C74 50.1(6) . .
Ga2 C72 C73 C74 -59.5(5) 3_767 .
C72 C73 C74 C75 -0.1(7) . .
C72 C73 C74 Ga2 -46.2(4) . .
C76 Ga2 C74 C73 8.2(3) 3_767 .
C41 Ga2 C74 C73 -120.8(3) . .
C75 Ga2 C74 C73 129.6(4) . .
C71 Ga2 C74 C73 26.7(3) . .
C72 Ga2 C74 C73 114.5(3) 3_767 .
C77 Ga2 C74 C73 -13.6(4) 3_767 .
Ga2 Ga2 C74 C73 63.1(3) 3_767 .
C76 Ga2 C74 C75 -121.4(2) 3_767 .
C41 Ga2 C74 C75 109.6(2) . .
C71 Ga2 C74 C75 -102.8(2) . .
C72 Ga2 C74 C75 -15.1(2) 3_767 .
C77 Ga2 C74 C75 -143.2(4) 3_767 .
Ga2 Ga2 C74 C75 -66.44(19) 3_767 .
C73 C74 C75 C76 45.8(5) . .
Ga2 C74 C75 C76 111.8(3) . .
C73 C74 C75 Ga2 -66.0(4) . .
C76 Ga2 C75 C74 49.0(2) 3_767 .
C41 Ga2 C75 C74 -102.0(2) . .
C71 Ga2 C75 C74 75.7(3) . .
C72 Ga2 C75 C74 154.3(3) 3_767 .
C77 Ga2 C75 C74 17.7(2) 3_767 .
Ga2 Ga2 C75 C74 78.6(2) 3_767 .
C76 Ga2 C75 C76 -69.2(3) 3_767 .
C41 Ga2 C75 C76 139.77(18) . .
C71 Ga2 C75 C76 -42.5(3) . .
C72 Ga2 C75 C76 36.1(2) 3_767 .
C77 Ga2 C75 C76 -100.5(3) 3_767 .
C74 Ga2 C75 C76 -118.2(3) . .
Ga2 Ga2 C75 C76 -39.67(16) 3_767 .
C74 C75 C76 C77 -112.4(4) . .
Ga2 C75 C76 C77 -12.0(4) . .
C74 C75 C76 Ga2 -12.2(4) . 3_767
Ga2 C75 C76 Ga2 88.3(2) . 3_767
C75 C76 C77 C78 50.0(5) . .
Ga2 C76 C77 C78 -63.6(4) 3_767 .
C75 C76 C77 Ga2 113.6(3) . 3_767
C76 C77 C78 C71 -5.0(6) . .
Ga2 C77 C78 C71 -50.5(4) 3_767 .
C72 C71 C78 C77 53.8(5) . .
Ga2 C71 C78 C77 -59.2(4) . .
