#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/65/7106566.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_7106566
loop_
_publ_author_name
'Christine A. Caputo'
'Zhongliang Zhu'
'Zachary D. Brown'
'James C. Fettinger'
'Philip P. Power'
"'Philip Power"
_publ_section_title
;
 Activation of olefins with low-valent gallium compounds under ambient
 conditions
;
_journal_name_full               Chem.Commun.
_journal_page_first              7506
_journal_paper_doi               10.1039/c1cc11676b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C64 H82 Ga2'
_chemical_formula_sum            'C64 H82 Ga2'
_chemical_formula_weight         990.74
_chemical_melting_point          281
_chemical_name_common            Ar'Ga(CH2CH2)2GaAr'
_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                 98.8650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9322(10)
_cell_length_b                   10.4139(8)
_cell_length_c                   39.129(3)
_cell_measurement_reflns_used    7702
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.16
_cell_measurement_theta_min      2.76
_cell_volume                     5609.4(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_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  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61011
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2004/1
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         12863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0897P)²+0.9953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                8879
_reflns_number_total             12863
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc11676b.txt
_cod_data_source_block           zz51
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106566
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 0.46207(3) 0.35421(4) 0.153687(10) 0.01826(11) Uani 1 1 d . . .
Ga2 Ga 0.24967(3) 0.25727(4) 0.103625(9) 0.01837(11) Uani 1 1 d . . .
C1 C 0.5829(2) 0.4094(3) 0.18263(8) 0.0157(7) Uani 1 1 d . . .
C2 C 0.5784(2) 0.4492(3) 0.21663(9) 0.0174(7) Uani 1 1 d . . .
C3 C 0.6617(3) 0.4867(4) 0.23802(9) 0.0224(8) Uani 1 1 d . . .
H3A H 0.6582 0.5156 0.2608 0.027 Uiso 1 1 calc R . .
C4 C 0.7509(3) 0.4823(4) 0.22627(9) 0.0275(9) Uani 1 1 d . . .
H4A H 0.8084 0.5056 0.2413 0.033 Uiso 1 1 calc R . .
C5 C 0.7560(3) 0.4440(4) 0.19249(9) 0.0236(8) Uani 1 1 d . . .
H5A H 0.8169 0.4415 0.1844 0.028 Uiso 1 1 calc R . .
C6 C 0.6719(2) 0.4094(3) 0.17065(9) 0.0178(7) Uani 1 1 d . . .
C7 C 0.6727(2) 0.3730(3) 0.13345(8) 0.0170(7) Uani 1 1 d . . .
C8 C 0.6608(2) 0.4677(3) 0.10755(9) 0.0189(7) Uani 1 1 d . . .
C9 C 0.6600(3) 0.4325(4) 0.07349(9) 0.0229(8) Uani 1 1 d . . .
H9A H 0.6526 0.4963 0.0559 0.028 Uiso 1 1 calc R . .
C10 C 0.6698(3) 0.3045(4) 0.06465(10) 0.0261(8) Uani 1 1 d . . .
H10A H 0.6705 0.2815 0.0412 0.031 Uiso 1 1 calc R . .
C11 C 0.6785(3) 0.2115(4) 0.08963(9) 0.0264(8) Uani 1 1 d . . .
H11A H 0.6830 0.1241 0.0832 0.032 Uiso 1 1 calc R . .
C12 C 0.6807(3) 0.2429(3) 0.12448(9) 0.0216(7) Uani 1 1 d . . .
C13 C 0.4795(2) 0.4498(3) 0.22697(8) 0.0163(7) Uani 1 1 d . . .
C14 C 0.4466(2) 0.3433(3) 0.24434(9) 0.0184(7) Uani 1 1 d . . .
C15 C 0.3508(3) 0.3400(4) 0.24994(10) 0.0244(8) Uani 1 1 d . . .
H15A H 0.3287 0.2688 0.2618 0.029 Uiso 1 1 calc R . .
C16 C 0.2866(3) 0.4384(4) 0.23866(10) 0.0284(9) Uani 1 1 d . . .
H16A H 0.2210 0.4341 0.2425 0.034 Uiso 1 1 calc R . .
C17 C 0.3189(3) 0.5433(4) 0.22168(9) 0.0248(8) Uani 1 1 d . . .
H17A H 0.2745 0.6101 0.2138 0.030 Uiso 1 1 calc R . .
C18 C 0.4148(3) 0.5525(3) 0.21601(8) 0.0195(7) Uani 1 1 d . . .
C19 C 0.1410(2) 0.2115(3) 0.06731(8) 0.0139(6) Uani 1 1 d . . .
C20 C 0.1500(2) 0.2240(3) 0.03219(8) 0.0147(7) Uani 1 1 d . . .
C21 C 0.0721(2) 0.1906(3) 0.00698(8) 0.0165(7) Uani 1 1 d . . .
H21A H 0.0784 0.1969 -0.0168 0.020 Uiso 1 1 calc R . .
C22 C -0.0147(2) 0.1483(3) 0.01640(9) 0.0179(7) Uani 1 1 d . . .
H22A H -0.0680 0.1275 -0.0009 0.021 Uiso 1 1 calc R . .
C23 C -0.0237(2) 0.1363(3) 0.05106(9) 0.0174(7) Uani 1 1 d . . .
H23A H -0.0833 0.1078 0.0574 0.021 Uiso 1 1 calc R . .
C24 C 0.0543(2) 0.1659(3) 0.07657(8) 0.0150(7) Uani 1 1 d . . .
C25 C 0.0535(2) 0.1460(3) 0.11437(8) 0.0153(7) Uani 1 1 d . . .
C26 C 0.0676(2) 0.0192(3) 0.12778(9) 0.0180(7) Uani 1 1 d . . .
C27 C 0.0762(3) 0.0023(4) 0.16331(9) 0.0257(8) Uani 1 1 d . . .
H27A H 0.0853 -0.0817 0.1727 0.031 Uiso 1 1 calc R . .
C28 C 0.0719(3) 0.1060(4) 0.18542(9) 0.0280(9) Uani 1 1 d . . .
H28A H 0.0787 0.0924 0.2097 0.034 Uiso 1 1 calc R . .
C29 C 0.0577(3) 0.2280(4) 0.17234(9) 0.0243(8) Uani 1 1 d . . .
H29A H 0.0546 0.2979 0.1877 0.029 Uiso 1 1 calc R . .
C30 C 0.0479(2) 0.2510(3) 0.13694(9) 0.0166(7) Uani 1 1 d . . .
C31 C 0.2456(2) 0.2716(3) 0.02417(8) 0.0156(7) Uani 1 1 d . . .
C32 C 0.2609(2) 0.4047(3) 0.02093(8) 0.0181(7) Uani 1 1 d . . .
C33 C 0.3532(3) 0.4476(4) 0.01692(9) 0.0238(8) Uani 1 1 d . . .
H33A H 0.3642 0.5370 0.0146 0.029 Uiso 1 1 calc R . .
C34 C 0.4291(3) 0.3625(4) 0.01628(10) 0.0261(8) Uani 1 1 d . . .
H34A H 0.4917 0.3935 0.0138 0.031 Uiso 1 1 calc R . .
C35 C 0.4135(3) 0.2316(4) 0.01927(10) 0.0257(8) Uani 1 1 d . . .
H35A H 0.4658 0.1735 0.0187 0.031 Uiso 1 1 calc R . .
C36 C 0.3225(2) 0.1845(3) 0.02308(9) 0.0190(7) Uani 1 1 d . . .
C37 C 0.5157(2) 0.2326(3) 0.25652(9) 0.0199(7) Uani 1 1 d . . .
H37A H 0.5646 0.2273 0.2404 0.024 Uiso 1 1 calc R . .
C38 C 0.4654(3) 0.1022(4) 0.25623(10) 0.0271(8) Uani 1 1 d . . .
H38A H 0.4279 0.0866 0.2333 0.041 Uiso 1 1 calc R . .
H38B H 0.4217 0.1017 0.2736 0.041 Uiso 1 1 calc R . .
H38C H 0.5144 0.0346 0.2616 0.041 Uiso 1 1 calc R . .
C39 C 0.5707(3) 0.2593(4) 0.29271(10) 0.0300(9) Uani 1 1 d . . .
H39A H 0.6039 0.3423 0.2928 0.045 Uiso 1 1 calc R . .
H39B H 0.6187 0.1913 0.2992 0.045 Uiso 1 1 calc R . .
H39C H 0.5247 0.2613 0.3093 0.045 Uiso 1 1 calc R . .
C40 C 0.4520(3) 0.6721(4) 0.20024(9) 0.0250(8) Uani 1 1 d . . .
H40A H 0.5016 0.6449 0.1858 0.030 Uiso 1 1 calc R . .
C41 C 0.3724(3) 0.7481(4) 0.17697(11) 0.0375(10) Uani 1 1 d . . .
H41A H 0.4024 0.8174 0.1653 0.056 Uiso 1 1 calc R . .
H41B H 0.3271 0.7848 0.1911 0.056 Uiso 1 1 calc R . .
H41C H 0.3372 0.6905 0.1596 0.056 Uiso 1 1 calc R . .
C42 C 0.5021(3) 0.7603(4) 0.22885(11) 0.0390(10) Uani 1 1 d . . .
H42A H 0.5536 0.7128 0.2435 0.059 Uiso 1 1 calc R . .
H42B H 0.4544 0.7907 0.2430 0.059 Uiso 1 1 calc R . .
H42C H 0.5304 0.8341 0.2184 0.059 Uiso 1 1 calc R . .
C43 C 0.6521(3) 0.6100(4) 0.11658(10) 0.0228(8) Uani 1 1 d . . .
H43A H 0.6283 0.6152 0.1394 0.027 Uiso 1 1 calc R . .
C44 C 0.7519(3) 0.6738(4) 0.12054(12) 0.0345(10) Uani 1 1 d . . .
H44A H 0.7973 0.6267 0.1377 0.052 Uiso 1 1 calc R . .
H44B H 0.7467 0.7627 0.1282 0.052 Uiso 1 1 calc R . .
H44C H 0.7757 0.6729 0.0982 0.052 Uiso 1 1 calc R . .
C45 C 0.5800(3) 0.6829(4) 0.08993(11) 0.0291(9) Uani 1 1 d . . .
H45A H 0.5686 0.7685 0.0989 0.044 Uiso 1 1 calc R . .
H45B H 0.5186 0.6356 0.0855 0.044 Uiso 1 1 calc R . .
H45C H 0.6069 0.6913 0.0683 0.044 Uiso 1 1 calc R . .
C46 C 0.6964(3) 0.1379(4) 0.15171(10) 0.0275(8) Uani 1 1 d . . .
H46A H 0.6792 0.1737 0.1737 0.033 Uiso 1 1 calc R . .
C47 C 0.8022(3) 0.0995(5) 0.15841(13) 0.0519(14) Uani 1 1 d . . .
H47A H 0.8416 0.1732 0.1676 0.078 Uiso 1 1 calc R . .
H47B H 0.8225 0.0712 0.1367 0.078 Uiso 1 1 calc R . .
H47C H 0.8111 0.0291 0.1752 0.078 Uiso 1 1 calc R . .
C48 C 0.6317(4) 0.0202(4) 0.14170(13) 0.0439(11) Uani 1 1 d . . .
H48A H 0.5643 0.0481 0.1349 0.066 Uiso 1 1 calc R . .
H48B H 0.6357 -0.0381 0.1615 0.066 Uiso 1 1 calc R . .
H48C H 0.6539 -0.0245 0.1223 0.066 Uiso 1 1 calc R . .
C49 C 0.3046(3) 0.0402(3) 0.02366(10) 0.0245(8) Uani 1 1 d . . .
H49A H 0.2499 0.0245 0.0369 0.029 Uiso 1 1 calc R . .
C50 C 0.3922(3) -0.0376(4) 0.04065(11) 0.0344(10) Uani 1 1 d . . .
H50A H 0.4147 -0.0039 0.0639 0.052 Uiso 1 1 calc R . .
H50B H 0.4446 -0.0310 0.0267 0.052 Uiso 1 1 calc R . .
H50C H 0.3735 -0.1278 0.0423 0.052 Uiso 1 1 calc R . .
C51 C 0.2732(3) -0.0064(4) -0.01322(11) 0.0366(10) Uani 1 1 d . . .
H51A H 0.2153 0.0410 -0.0237 0.055 Uiso 1 1 calc R . .
H51B H 0.2582 -0.0983 -0.0130 0.055 Uiso 1 1 calc R . .
H51C H 0.3258 0.0080 -0.0268 0.055 Uiso 1 1 calc R . .
C52 C 0.1778(3) 0.4993(3) 0.02069(9) 0.0230(8) Uani 1 1 d . . .
H52A H 0.1328 0.4646 0.0361 0.028 Uiso 1 1 calc R . .
C53 C 0.2103(3) 0.6341(4) 0.03368(10) 0.0312(9) Uani 1 1 d . . .
H53A H 0.2557 0.6268 0.0554 0.047 Uiso 1 1 calc R . .
H53B H 0.1535 0.6840 0.0377 0.047 Uiso 1 1 calc R . .
H53C H 0.2425 0.6774 0.0163 0.047 Uiso 1 1 calc R . .
C54 C 0.1208(3) 0.5114(4) -0.01604(10) 0.0270(8) Uani 1 1 d . . .
H54A H 0.0947 0.4273 -0.0239 0.040 Uiso 1 1 calc R . .
H54B H 0.1641 0.5426 -0.0317 0.040 Uiso 1 1 calc R . .
H54C H 0.0671 0.5722 -0.0159 0.040 Uiso 1 1 calc R . .
C55 C 0.0709(3) -0.0956(3) 0.10438(9) 0.0228(8) Uani 1 1 d . . .
H55A H 0.0805 -0.0634 0.0811 0.027 Uiso 1 1 calc R . .
C56 C -0.0256(3) -0.1683(4) 0.10017(10) 0.0292(9) Uani 1 1 d . . .
H56A H -0.0781 -0.1114 0.0897 0.044 Uiso 1 1 calc R . .
H56B H -0.0385 -0.1969 0.1229 0.044 Uiso 1 1 calc R . .
H56C H -0.0221 -0.2430 0.0852 0.044 Uiso 1 1 calc R . .
C57 C 0.1550(3) -0.1868(4) 0.11737(11) 0.0327(9) Uani 1 1 d . . .
H57A H 0.2165 -0.1396 0.1197 0.049 Uiso 1 1 calc R . .
H57B H 0.1562 -0.2571 0.1008 0.049 Uiso 1 1 calc R . .
H57C H 0.1460 -0.2220 0.1399 0.049 Uiso 1 1 calc R . .
C58 C 0.0241(3) 0.3847(3) 0.12237(9) 0.0195(7) Uani 1 1 d . . .
H58A H 0.0637 0.3997 0.1035 0.023 Uiso 1 1 calc R . .
C59 C -0.0825(3) 0.3923(4) 0.10647(9) 0.0248(8) Uani 1 1 d . . .
H59A H -0.0962 0.3282 0.0880 0.037 Uiso 1 1 calc R . .
H59B H -0.0969 0.4782 0.0968 0.037 Uiso 1 1 calc R . .
H59C H -0.1231 0.3752 0.1243 0.037 Uiso 1 1 calc R . .
C60 C 0.0471(3) 0.4922(4) 0.14887(10) 0.0265(8) Uani 1 1 d . . .
H60A H 0.1141 0.4830 0.1607 0.040 Uiso 1 1 calc R . .
H60B H 0.0024 0.4872 0.1659 0.040 Uiso 1 1 calc R . .
H60C H 0.0396 0.5754 0.1371 0.040 Uiso 1 1 calc R . .
C61 C 0.2782(3) 0.4378(4) 0.11687(10) 0.0232(8) Uani 1 1 d . . .
H61A H 0.2399 0.4958 0.0999 0.028 Uiso 1 1 calc R . .
H61B H 0.2599 0.4548 0.1399 0.028 Uiso 1 1 calc R . .
C62 C 0.3877(2) 0.4634(4) 0.11784(9) 0.0218(7) Uani 1 1 d . . .
H62A H 0.4021 0.5550 0.1231 0.026 Uiso 1 1 calc R . .
H62B H 0.4065 0.4438 0.0950 0.026 Uiso 1 1 calc R . .
C63 C 0.3431(3) 0.1326(4) 0.12726(11) 0.0343(10) Uani 1 1 d . . .
H63A H 0.3079 0.0547 0.1328 0.041 Uiso 1 1 calc R . .
H63B H 0.3892 0.1073 0.1116 0.041 Uiso 1 1 calc R . .
C64 C 0.4006(3) 0.1884(4) 0.16094(10) 0.0284(9) Uani 1 1 d . . .
H64A H 0.4514 0.1263 0.1706 0.034 Uiso 1 1 calc R . .
H64B H 0.3559 0.1997 0.1781 0.034 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'
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
_geom_angle_publ_flag
C1 Ga1 C64 121.81(14) . . ?
C1 Ga1 C62 123.44(14) . . ?
C64 Ga1 C62 114.60(15) . . ?
C63 Ga2 C19 124.04(15) . . ?
C63 Ga2 C61 114.41(15) . . ?
C19 Ga2 C61 121.41(14) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 Ga1 122.3(2) . . ?
C2 C1 Ga1 118.3(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 C13 124.0(3) . . ?
C1 C2 C13 115.8(3) . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C7 122.0(3) . . ?
C1 C6 C7 117.7(3) . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 C6 120.2(3) . . ?
C12 C7 C6 119.7(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 C43 119.4(3) . . ?
C7 C8 C43 121.1(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C7 118.5(3) . . ?
C11 C12 C46 119.7(3) . . ?
C7 C12 C46 121.7(3) . . ?
C14 C13 C18 119.8(3) . . ?
C14 C13 C2 120.5(3) . . ?
C18 C13 C2 119.3(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C37 120.5(3) . . ?
C13 C14 C37 120.3(3) . . ?
C14 C15 C16 121.4(4) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 118.7(3) . . ?
C17 C18 C40 121.2(3) . . ?
C13 C18 C40 120.0(3) . . ?
C24 C19 C20 119.7(3) . . ?
C24 C19 Ga2 119.7(2) . . ?
C20 C19 Ga2 120.6(2) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 C31 123.6(3) . . ?
C19 C20 C31 116.8(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C19 120.0(3) . . ?
C23 C24 C25 123.6(3) . . ?
C19 C24 C25 116.3(3) . . ?
C30 C25 C26 120.3(3) . . ?
C30 C25 C24 121.3(3) . . ?
C26 C25 C24 118.1(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C55 120.0(3) . . ?
C25 C26 C55 121.8(3) . . ?
C26 C27 C28 121.3(3) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 121.2(3) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 C58 120.8(3) . . ?
C25 C30 C58 120.2(3) . . ?
C36 C31 C32 120.2(3) . . ?
C36 C31 C20 119.9(3) . . ?
C32 C31 C20 119.7(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C52 120.5(3) . . ?
C31 C32 C52 120.8(3) . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C35 C36 C31 119.2(3) . . ?
C35 C36 C49 120.2(3) . . ?
C31 C36 C49 120.5(3) . . ?
C38 C37 C39 109.4(3) . . ?
C38 C37 C14 113.7(3) . . ?
C39 C37 C14 110.7(3) . . ?
C38 C37 H37A 107.6 . . ?
C39 C37 H37A 107.6 . . ?
C14 C37 H37A 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C40 C42 110.0(3) . . ?
C18 C40 C41 113.8(3) . . ?
C42 C40 C41 109.2(3) . . ?
C18 C40 H40A 107.9 . . ?
C42 C40 H40A 107.9 . . ?
C41 C40 H40A 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C8 109.9(3) . . ?
C44 C43 C45 110.1(3) . . ?
C8 C43 C45 112.9(3) . . ?
C44 C43 H43A 107.9 . . ?
C8 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 . . ?
C47 C46 C12 110.1(3) . . ?
C47 C46 C48 110.6(4) . . ?
C12 C46 C48 112.3(3) . . ?
C47 C46 H46A 107.9 . . ?
C12 C46 H46A 107.9 . . ?
C48 C46 H46A 107.9 . . ?
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 . . ?
C51 C49 C36 109.0(3) . . ?
C51 C49 C50 109.7(3) . . ?
C36 C49 C50 114.1(3) . . ?
C51 C49 H49A 108.0 . . ?
C36 C49 H49A 108.0 . . ?
C50 C49 H49A 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C32 C52 C54 110.1(3) . . ?
C32 C52 C53 113.9(3) . . ?
C54 C52 C53 108.5(3) . . ?
C32 C52 H52A 108.1 . . ?
C54 C52 H52A 108.1 . . ?
C53 C52 H52A 108.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C26 C55 C56 110.4(3) . . ?
C26 C55 C57 112.5(3) . . ?
C56 C55 C57 110.1(3) . . ?
C26 C55 H55A 107.9 . . ?
C56 C55 H55A 107.9 . . ?
C57 C55 H55A 107.9 . . ?
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 . . ?
C59 C58 C30 110.1(3) . . ?
C59 C58 C60 109.3(3) . . ?
C30 C58 C60 113.9(3) . . ?
C59 C58 H58A 107.8 . . ?
C30 C58 H58A 107.8 . . ?
C60 C58 H58A 107.8 . . ?
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 . . ?
C62 C61 Ga2 109.2(2) . . ?
C62 C61 H61A 109.8 . . ?
Ga2 C61 H61A 109.8 . . ?
C62 C61 H61B 109.8 . . ?
Ga2 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 Ga1 109.1(2) . . ?
C61 C62 H62A 109.9 . . ?
Ga1 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
Ga1 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C64 C63 Ga2 111.8(3) . . ?
C64 C63 H63A 109.3 . . ?
Ga2 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
Ga2 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 Ga1 112.7(3) . . ?
C63 C64 H64A 109.0 . . ?
Ga1 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
Ga1 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
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
Ga1 C1 1.964(3) . ?
Ga1 C64 1.968(4) . ?
Ga1 C62 1.971(3) . ?
Ga2 C63 1.966(4) . ?
Ga2 C19 1.969(3) . ?
Ga2 C61 1.974(4) . ?
C1 C6 1.392(5) . ?
C1 C2 1.404(5) . ?
C2 C3 1.379(5) . ?
C2 C13 1.495(5) . ?
C3 C4 1.390(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.506(5) . ?
C7 C8 1.406(5) . ?
C7 C12 1.408(5) . ?
C8 C9 1.381(5) . ?
C8 C43 1.532(5) . ?
C9 C10 1.389(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.368(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.398(5) . ?
C11 H11A 0.9500 . ?
C12 C46 1.519(5) . ?
C13 C14 1.415(5) . ?
C13 C18 1.421(5) . ?
C14 C15 1.385(5) . ?
C14 C37 1.530(5) . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.389(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9500 . ?
C18 C40 1.516(5) . ?
C19 C24 1.396(4) . ?
C19 C20 1.405(4) . ?
C20 C21 1.393(5) . ?
C20 C31 1.499(4) . ?
C21 C22 1.390(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.392(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.495(4) . ?
C25 C30 1.415(5) . ?
C25 C26 1.423(5) . ?
C26 C27 1.388(5) . ?
C26 C55 1.511(5) . ?
C27 C28 1.391(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29A 0.9500 . ?
C30 C58 1.522(5) . ?
C31 C36 1.410(5) . ?
C31 C32 1.411(5) . ?
C32 C33 1.393(5) . ?
C32 C52 1.519(5) . ?
C33 C34 1.383(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.388(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9500 . ?
C36 C49 1.524(5) . ?
C37 C38 1.528(5) . ?
C37 C39 1.528(5) . ?
C37 H37A 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.531(5) . ?
C40 C41 1.541(5) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.527(5) . ?
C43 C45 1.533(5) . ?
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 1.510(6) . ?
C46 C48 1.536(6) . ?
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 C51 1.522(6) . ?
C49 C50 1.529(5) . ?
C49 H49A 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C54 1.536(5) . ?
C52 C53 1.537(5) . ?
C52 H52A 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.529(5) . ?
C55 C57 1.533(5) . ?
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 1.521(5) . ?
C58 C60 1.525(5) . ?
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 1.544(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.546(5) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653302
