#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:07:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180169 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106564.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_7106564
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         'C66 H86 Ga2'
_chemical_formula_sum            'C66 H86 Ga2'
_chemical_formula_weight         1018.79
_chemical_melting_point          240
_chemical_name_common            Ar'Ga{CH2CH(CH3)}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                 97.0280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8470(13)
_cell_length_b                   19.606(2)
_cell_length_c                   13.780(2)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.16
_cell_volume                     2908.5(6)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       'ω and φ'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25541
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6663
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+3.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                5900
_reflns_number_total             6663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11676b.txt
_cod_data_source_block           cc19fmi
_cod_original_cell_volume        2908.5(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7106564
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 0.53942(3) 0.066657(15) 0.92615(2) 0.02900(11) Uani 1 1 d D . .
C1 C 0.5842(2) 0.13633(12) 0.83221(17) 0.0204(4) Uani 1 1 d . B .
C3 C 0.6161(2) 0.16505(13) 0.66556(17) 0.0243(5) Uani 1 1 d . . .
H3 H 0.6180 0.1522 0.5993 0.029 Uiso 1 1 calc R A 1
C4 C 0.6481(2) 0.23103(13) 0.69398(18) 0.0260(5) Uani 1 1 d . B .
H4 H 0.6689 0.2633 0.6471 0.031 Uiso 1 1 calc R . .
C5 C 0.6497(2) 0.24999(13) 0.79129(18) 0.0246(5) Uani 1 1 d . . .
H5 H 0.6732 0.2950 0.8111 0.029 Uiso 1 1 calc R B .
C6 C 0.6170(2) 0.20331(12) 0.86004(17) 0.0222(5) Uani 1 1 d . B .
C2 C 0.5893(7) 0.1179(5) 0.7364(9) 0.0194(5) Uani 0.46 1 d PD B 2
C7 C 0.5607(7) 0.0441(4) 0.7163(7) 0.0241(9) Uani 0.46 1 d P B 2
C8 C 0.6600(8) -0.0018(5) 0.7151(9) 0.0423(9) Uani 0.46 1 d P B 2
C9 C 0.6311(10) -0.0710(6) 0.7019(13) 0.073(2) Uani 0.46 1 d P B 2
H9 H 0.6968 -0.1025 0.6973 0.088 Uiso 0.46 1 calc PR B 2
C10 C 0.5097(9) -0.0958(4) 0.6951(7) 0.0480(14) Uani 0.46 1 d P B 2
H10 H 0.4937 -0.1433 0.6989 0.058 Uiso 0.46 1 calc PR B 2
C11 C 0.4137(9) -0.0492(5) 0.6828(7) 0.0463(17) Uani 0.46 1 d P B 2
H11 H 0.3314 -0.0646 0.6633 0.056 Uiso 0.46 1 calc PR B 2
C12 C 0.4365(7) 0.0210(4) 0.6989(5) 0.0272(12) Uani 0.46 1 d P B 2
C13 C 0.7953(8) 0.0236(7) 0.7233(12) 0.0503(11) Uani 0.46 1 d P B 2
H13 H 0.7980 0.0694 0.7556 0.060 Uiso 0.46 1 calc PR B 2
C14 C 0.8878(10) -0.0222(9) 0.7852(13) 0.0560(17) Uani 0.46 1 d P B 2
H14A H 0.8546 -0.0341 0.8460 0.084 Uiso 0.46 1 calc PR B 2
H14B H 0.9668 0.0021 0.8007 0.084 Uiso 0.46 1 calc PR B 2
H14C H 0.9013 -0.0638 0.7487 0.084 Uiso 0.46 1 calc PR B 2
C15 C 0.8361(9) 0.0333(8) 0.6221(15) 0.053(2) Uani 0.46 1 d P B 2
H15A H 0.9182 0.0548 0.6285 0.079 Uiso 0.46 1 calc PR B 2
H15B H 0.7761 0.0624 0.5825 0.079 Uiso 0.46 1 calc PR B 2
H15C H 0.8403 -0.0112 0.5903 0.079 Uiso 0.46 1 calc PR B 2
C16 C 0.3292(8) 0.0710(4) 0.6892(6) 0.0385(17) Uani 0.46 1 d P B 2
H16 H 0.3553 0.1123 0.7290 0.046 Uiso 0.46 1 calc PR B 2
C17 C 0.2106(7) 0.0424(5) 0.7246(7) 0.0490(13) Uani 0.46 1 d P B 2
H17A H 0.1754 0.0070 0.6792 0.073 Uiso 0.46 1 calc PR B 2
H17B H 0.1500 0.0792 0.7270 0.073 Uiso 0.46 1 calc PR B 2
H17C H 0.2309 0.0228 0.7900 0.073 Uiso 0.46 1 calc PR B 2
C18 C 0.3088(11) 0.0920(6) 0.5809(9) 0.061(2) Uani 0.46 1 d P B 2
H18A H 0.3860 0.1110 0.5620 0.091 Uiso 0.46 1 calc PR B 2
H18B H 0.2431 0.1265 0.5711 0.091 Uiso 0.46 1 calc PR B 2
H18C H 0.2844 0.0520 0.5405 0.091 Uiso 0.46 1 calc PR B 2
C2A C 0.5813(5) 0.1171(3) 0.7315(7) 0.0194(5) Uani 0.54 1 d PGD B 1
C9A C 0.6345(4) -0.0682(3) 0.6780(5) 0.073(2) Uani 0.54 1 d PG B 1
H9A H 0.7013 -0.0998 0.6828 0.088 Uiso 0.54 1 calc PR B 1
C11A C 0.4197(4) -0.04553(19) 0.6371(3) 0.0463(17) Uani 0.54 1 d PG B 1
H11A H 0.3388 -0.0611 0.6130 0.056 Uiso 0.54 1 calc PR B 1
C7A C 0.5582(4) 0.0450(3) 0.6985(4) 0.0241(9) Uani 0.54 1 d PG B 1
C8A C 0.6590(4) -0.0004(3) 0.7041(5) 0.0423(9) Uani 0.54 1 d PG B 1
C10A C 0.5171(5) -0.0904(2) 0.6458(4) 0.0480(14) Uani 0.54 1 d PG B 1
H10A H 0.5032 -0.1371 0.6294 0.058 Uiso 0.54 1 calc PR B 1
C12A C 0.4381(3) 0.0230(2) 0.6634(2) 0.0272(12) Uani 0.54 1 d PG B 1
C13A C 0.7920(4) 0.0245(5) 0.7320(8) 0.0503(11) Uani 0.54 1 d PG B 1
H13A H 0.7875 0.0680 0.7694 0.060 Uiso 0.54 1 calc PR B 1
C14A C 0.8738(5) -0.0244(6) 0.7966(9) 0.0560(17) Uani 0.54 1 d PG B 1
H14D H 0.8862 -0.0662 0.7599 0.084 Uiso 0.54 1 calc PR B 1
H14E H 0.8337 -0.0357 0.8545 0.084 Uiso 0.54 1 calc PR B 1
H14F H 0.9544 -0.0030 0.8169 0.084 Uiso 0.54 1 calc PR B 1
C15A C 0.8527(4) 0.0408(5) 0.6410(10) 0.053(2) Uani 0.54 1 d PG B 1
H15D H 0.9331 0.0629 0.6600 0.079 Uiso 0.54 1 calc PR B 1
H15E H 0.7989 0.0716 0.5987 0.079 Uiso 0.54 1 calc PR B 1
H15F H 0.8653 -0.0014 0.6056 0.079 Uiso 0.54 1 calc PR B 1
C16A C 0.3315(4) 0.07358(19) 0.6472(3) 0.0385(17) Uani 0.54 1 d PG B 1
H16A H 0.3499 0.1109 0.6964 0.046 Uiso 0.54 1 calc PR B 1
C17A C 0.2045(4) 0.0436(3) 0.6630(4) 0.0490(13) Uani 0.54 1 d PG B 1
H17D H 0.1648 0.0241 0.6015 0.073 Uiso 0.54 1 calc PR B 1
H17E H 0.1516 0.0798 0.6844 0.073 Uiso 0.54 1 calc PR B 1
H17F H 0.2159 0.0079 0.7130 0.073 Uiso 0.54 1 calc PR B 1
C18A C 0.3244(5) 0.1067(3) 0.5456(4) 0.061(2) Uani 0.54 1 d PG B 1
H18D H 0.3995 0.1338 0.5415 0.091 Uiso 0.54 1 calc PR B 1
H18E H 0.2512 0.1363 0.5352 0.091 Uiso 0.54 1 calc PR B 1
H18F H 0.3181 0.0710 0.4954 0.091 Uiso 0.54 1 calc PR B 1
C19 C 0.6159(3) 0.22449(14) 0.96473(19) 0.0339(6) Uani 1 1 d . . .
C20 C 0.5132(4) 0.26157(16) 0.9913(2) 0.0428(8) Uani 1 1 d . B .
C21 C 0.5109(5) 0.2791(2) 1.0896(3) 0.0652(12) Uani 1 1 d . . .
H21 H 0.4427 0.3040 1.1085 0.078 Uiso 1 1 calc R B .
C22 C 0.6063(6) 0.2605(2) 1.1582(3) 0.0821(17) Uani 1 1 d . B .
H22 H 0.6032 0.2724 1.2247 0.098 Uiso 1 1 calc R . .
C23 C 0.7056(6) 0.2255(2) 1.1334(3) 0.0762(15) Uani 1 1 d . . .
H23 H 0.7702 0.2133 1.1833 0.091 Uiso 1 1 calc R B .
C24 C 0.7164(4) 0.20631(17) 1.0346(2) 0.0525(10) Uani 1 1 d . B .
C25 C 0.4093(3) 0.28569(18) 0.9154(2) 0.0432(7) Uani 1 1 d . . .
H25 H 0.4135 0.2580 0.8549 0.052 Uiso 1 1 calc R B .
C26 C 0.4294(4) 0.3593(2) 0.8895(3) 0.0557(9) Uani 1 1 d . B .
H26A H 0.4248 0.3880 0.9472 0.084 Uiso 1 1 calc R . .
H26B H 0.3652 0.3734 0.8371 0.084 Uiso 1 1 calc R . .
H26C H 0.5114 0.3643 0.8674 0.084 Uiso 1 1 calc R . .
C27 C 0.2787(4) 0.2767(3) 0.9452(4) 0.0739(13) Uani 1 1 d . B .
H27A H 0.2633 0.2283 0.9562 0.111 Uiso 1 1 calc R . .
H27B H 0.2171 0.2940 0.8930 0.111 Uiso 1 1 calc R . .
H27C H 0.2722 0.3023 1.0055 0.111 Uiso 1 1 calc R . .
C28 C 0.8286(4) 0.17159(19) 1.0042(3) 0.0577(11) Uani 1 1 d . . .
H28 H 0.7992 0.1395 0.9499 0.069 Uiso 1 1 calc R B .
C29 C 0.9165(4) 0.2227(2) 0.9642(4) 0.0705(13) Uani 1 1 d . B .
H29A H 0.8717 0.2476 0.9090 0.106 Uiso 1 1 calc R . .
H29B H 0.9868 0.1983 0.9421 0.106 Uiso 1 1 calc R . .
H29C H 0.9472 0.2551 1.0158 0.106 Uiso 1 1 calc R . .
C30 C 0.9037(5) 0.1295(2) 1.0853(4) 0.0920(19) Uani 1 1 d . B .
H30A H 0.9511 0.1604 1.1318 0.138 Uiso 1 1 calc R . .
H30B H 0.9609 0.0992 1.0562 0.138 Uiso 1 1 calc R . .
H30C H 0.8468 0.1022 1.1195 0.138 Uiso 1 1 calc R . .
C31 C 0.6596(7) 0.0109(3) 1.0111(4) 0.0314(15) Uani 0.54 1 d PD C 1
H31A H 0.7410 0.0129 0.9857 0.038 Uiso 0.54 1 calc PR C 1
H31B H 0.6701 0.0309 1.0775 0.038 Uiso 0.54 1 calc PR C 1
C32 C 0.6205(5) -0.0644(2) 1.0180(4) 0.0252(9) Uani 0.54 1 d PD . 1
H32 H 0.6848 -0.0891 1.0630 0.030 Uiso 0.54 1 calc PR . 1
C33 C 0.6034(7) -0.1010(4) 0.9185(5) 0.0536(16) Uani 0.54 1 d P D 1
H33A H 0.5453 -0.0750 0.8724 0.080 Uiso 0.54 1 calc PR D 1
H33B H 0.5702 -0.1469 0.9265 0.080 Uiso 0.54 1 calc PR D 1
H33C H 0.6838 -0.1043 0.8932 0.080 Uiso 0.54 1 calc PR D 1
C34 C 0.6614(9) -0.0021(4) 0.9786(5) 0.0314(15) Uani 0.46 1 d PD C 2
H34A H 0.6649 -0.0374 0.9277 0.038 Uiso 0.46 1 calc PR C 2
H34B H 0.7438 0.0202 0.9883 0.038 Uiso 0.46 1 calc PR C 2
C35 C 0.6427(7) -0.0384(4) 1.0736(6) 0.0406(15) Uani 0.46 1 d PD . 2
H35 H 0.6628 -0.0049 1.1280 0.049 Uiso 0.46 1 calc PR . 2
C36 C 0.7367(7) -0.0985(4) 1.0919(6) 0.0466(18) Uani 0.46 1 d P E 2
H36A H 0.7276 -0.1290 1.0353 0.070 Uiso 0.46 1 calc PR E 2
H36B H 0.7201 -0.1238 1.1503 0.070 Uiso 0.46 1 calc PR E 2
H36C H 0.8216 -0.0804 1.1018 0.070 Uiso 0.46 1 calc PR E 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'
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
C34 Ga1 C31 15.1(3) . . ?
C34 Ga1 C32 115.1(3) . 3_657 ?
C31 Ga1 C32 107.7(3) . 3_657 ?
C34 Ga1 C1 120.4(3) . . ?
C31 Ga1 C1 124.9(2) . . ?
C32 Ga1 C1 124.35(14) 3_657 . ?
C34 Ga1 C35 114.8(3) . 3_657 ?
C31 Ga1 C35 114.6(3) . 3_657 ?
C32 Ga1 C35 26.5(3) 3_657 3_657 ?
C1 Ga1 C35 119.98(19) . 3_657 ?
C2 C1 C6 118.0(4) . . ?
C6 C1 C2A 119.1(3) . . ?
C2 C1 Ga1 119.1(4) . . ?
C6 C1 Ga1 122.76(18) . . ?
C2A C1 Ga1 118.2(3) . . ?
C4 C3 C2A 121.7(3) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3 119.1 . . ?
C2A C3 H3 119.1 . . ?
C2 C3 H3 121.7 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C19 120.2(2) . . ?
C1 C6 C19 119.3(2) . . ?
C1 C2 C3 122.1(6) . . ?
C1 C2 C7 113.6(6) . . ?
C3 C2 C7 124.3(6) . . ?
C8 C7 C12 120.7(6) . . ?
C8 C7 C2 118.6(5) . . ?
C12 C7 C2 120.7(5) . . ?
C9 C8 C7 117.5(7) . . ?
C9 C8 C13 121.3(7) . . ?
C7 C8 C13 121.1(6) . . ?
C10 C9 C8 122.7(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C11 C10 C9 118.1(8) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 120.7(8) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 118.9(7) . . ?
C11 C12 C16 120.0(7) . . ?
C7 C12 C16 121.0(6) . . ?
C15 C13 C14 109.8(7) . . ?
C15 C13 C8 110.7(7) . . ?
C14 C13 C8 113.9(7) . . ?
C15 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C8 C13 H13 107.4 . . ?
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 C17 113.6(7) . . ?
C12 C16 C18 106.1(7) . . ?
C17 C16 C18 112.3(7) . . ?
C12 C16 H16 108.2 . . ?
C17 C16 H16 108.2 . . ?
C18 C16 H16 108.2 . . ?
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 . . ?
C3 C2A C1 118.5(3) . . ?
C3 C2A C7A 119.3(4) . . ?
C1 C2A C7A 121.6(4) . . ?
C10A C9A C8A 121.9 . . ?
C10A C9A H9A 119.1 . . ?
C8A C9A H9A 119.1 . . ?
C10A C11A C12A 120.7 . . ?
C10A C11A H11A 119.6 . . ?
C12A C11A H11A 119.6 . . ?
C12A C7A C8A 120.5 . . ?
C12A C7A C2A 120.7 . . ?
C8A C7A C2A 118.8 . . ?
C9A C8A C7A 117.9 . . ?
C9A C8A C13A 121.0 . . ?
C7A C8A C13A 121.0 . . ?
C9A C10A C11A 120.1 . . ?
C9A C10A H10A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C11A C12A C7A 118.8 . . ?
C11A C12A C16A 120.5 . . ?
C7A C12A C16A 120.5 . . ?
C14A C13A C15A 109.6 . . ?
C14A C13A C8A 114.3 . . ?
C15A C13A C8A 110.5 . . ?
C14A C13A H13A 107.4 . . ?
C15A C13A H13A 107.4 . . ?
C8A C13A H13A 107.4 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C16A C18A 111.2 . . ?
C12A C16A C17A 114.1 . . ?
C18A C16A C17A 110.1 . . ?
C12A C16A H16A 107.0 . . ?
C18A C16A H16A 107.0 . . ?
C17A C16A H16A 107.0 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C24 C19 C20 121.4(3) . . ?
C24 C19 C6 119.3(3) . . ?
C20 C19 C6 119.3(3) . . ?
C21 C20 C19 118.9(4) . . ?
C21 C20 C25 119.4(3) . . ?
C19 C20 C25 121.6(2) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 122.2(4) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 115.9(4) . . ?
C19 C24 C28 120.7(3) . . ?
C23 C24 C28 123.3(3) . . ?
C26 C25 C20 110.2(3) . . ?
C26 C25 C27 109.8(3) . . ?
C20 C25 C27 114.4(3) . . ?
C26 C25 H25 107.4 . . ?
C20 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
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 111.5(3) . . ?
C24 C28 C30 114.6(4) . . ?
C29 C28 C30 108.4(3) . . ?
C24 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
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 Ga1 113.6(4) . . ?
C32 C31 H31A 108.8 . . ?
Ga1 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
Ga1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 113.2(5) . . ?
C33 C32 Ga1 108.7(4) . 3_657 ?
C31 C32 Ga1 107.8(4) . 3_657 ?
C33 C32 H32 109.0 . . ?
C31 C32 H32 109.0 . . ?
Ga1 C32 H32 109.0 3_657 . ?
C35 C34 Ga1 118.8(5) . . ?
C35 C34 H34A 107.6 . . ?
Ga1 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
Ga1 C34 H34B 107.6 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 C36 109.8(6) . . ?
C34 C35 Ga1 110.9(6) . 3_657 ?
C36 C35 Ga1 114.0(5) . 3_657 ?
C34 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
Ga1 C35 H35 107.3 3_657 . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 C34 1.964(6) . ?
Ga1 C31 1.972(5) . ?
Ga1 C32 1.982(5) 3_657 ?
Ga1 C1 1.983(2) . ?
Ga1 C35 2.053(7) 3_657 ?
C1 C2 1.376(12) . ?
C1 C6 1.402(3) . ?
C1 C2A 1.435(9) . ?
C3 C4 1.383(4) . ?
C3 C2A 1.391(10) . ?
C3 C2 1.401(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C19 1.503(3) . ?
C2 C7 1.499(8) . ?
C7 C8 1.404(9) . ?
C7 C12 1.413(9) . ?
C8 C9 1.400(11) . ?
C8 C13 1.541(11) . ?
C9 C10 1.395(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.412(11) . ?
C11 H11 0.9500 . ?
C12 C16 1.515(10) . ?
C13 C15 1.526(14) . ?
C13 C14 1.526(10) . ?
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 C17 1.536(11) . ?
C16 C18 1.538(13) . ?
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 . ?
C2A C7A 1.4957 . ?
C9A C10A 1.3675 . ?
C9A C8A 1.3933 . ?
C9A H9A 0.9500 . ?
C11A C10A 1.3695 . ?
C11A C12A 1.3987 . ?
C11A H11A 0.9500 . ?
C7A C12A 1.4019 . ?
C7A C8A 1.4049 . ?
C8A C13A 1.5273 . ?
C10A H10A 0.9500 . ?
C12A C16A 1.5195 . ?
C13A C14A 1.5191 . ?
C13A C15A 1.5209 . ?
C13A H13A 1.0000 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C18A 1.5366 . ?
C16A C17A 1.5368 . ?
C16A H16A 1.0000 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 C24 1.409(4) . ?
C19 C20 1.415(5) . ?
C20 C21 1.400(4) . ?
C20 C25 1.516(5) . ?
C21 C22 1.363(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.431(6) . ?
C23 H23 0.9500 . ?
C24 C28 1.499(6) . ?
C25 C26 1.509(5) . ?
C25 C27 1.533(5) . ?
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 1.532(6) . ?
C28 C30 1.539(5) . ?
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 . ?
C31 C32 1.544(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.538(9) . ?
C32 Ga1 1.982(5) 3_657 ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.558(10) . ?
C35 Ga1 2.053(7) 3_657 ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 Ga1 C1 C2 76.3(5) . . . . ?
C31 Ga1 C1 C2 93.5(5) . . . . ?
C32 Ga1 C1 C2 -108.8(5) 3_657 . . . ?
C35 Ga1 C1 C2 -77.7(5) 3_657 . . . ?
C34 Ga1 C1 C6 -100.5(4) . . . . ?
C31 Ga1 C1 C6 -83.3(3) . . . . ?
C32 Ga1 C1 C6 74.5(3) 3_657 . . . ?
C35 Ga1 C1 C6 105.5(4) 3_657 . . . ?
C34 Ga1 C1 C2A 80.2(4) . . . . ?
C31 Ga1 C1 C2A 97.4(4) . . . . ?
C32 Ga1 C1 C2A -104.9(4) 3_657 . . . ?
C35 Ga1 C1 C2A -73.8(4) 3_657 . . . ?
C2A C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 1.1(4) . . . . ?
C4 C5 C6 C19 -178.5(2) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2A C1 C6 C5 -1.8(4) . . . . ?
Ga1 C1 C6 C5 178.90(18) . . . . ?
C2 C1 C6 C19 -178.2(4) . . . . ?
C2A C1 C6 C19 177.9(3) . . . . ?
Ga1 C1 C6 C19 -1.4(3) . . . . ?
C6 C1 C2 C3 -5.3(8) . . . . ?
C2A C1 C2 C3 102(11) . . . . ?
Ga1 C1 C2 C3 177.8(4) . . . . ?
C6 C1 C2 C7 176.1(4) . . . . ?
C2A C1 C2 C7 -76(11) . . . . ?
Ga1 C1 C2 C7 -0.8(6) . . . . ?
C4 C3 C2 C1 5.3(8) . . . . ?
C2A C3 C2 C1 -124(9) . . . . ?
C4 C3 C2 C7 -176.3(4) . . . . ?
C2A C3 C2 C7 55(9) . . . . ?
C1 C2 C7 C8 -97.8(8) . . . . ?
C3 C2 C7 C8 83.7(8) . . . . ?
C1 C2 C7 C12 82.1(9) . . . . ?
C3 C2 C7 C12 -96.4(8) . . . . ?
C12 C7 C8 C9 -3.6(13) . . . . ?
C2 C7 C8 C9 176.3(9) . . . . ?
C12 C7 C8 C13 173.6(7) . . . . ?
C2 C7 C8 C13 -6.5(11) . . . . ?
C7 C8 C9 C10 -3.4(18) . . . . ?
C13 C8 C9 C10 179.4(11) . . . . ?
C8 C9 C10 C11 12.3(19) . . . . ?
C9 C10 C11 C12 -14.2(15) . . . . ?
C10 C11 C12 C7 7.6(13) . . . . ?
C10 C11 C12 C16 -177.4(8) . . . . ?
C8 C7 C12 C11 1.6(12) . . . . ?
C2 C7 C12 C11 -178.3(7) . . . . ?
C8 C7 C12 C16 -173.3(7) . . . . ?
C2 C7 C12 C16 6.8(10) . . . . ?
C9 C8 C13 C15 83.0(11) . . . . ?
C7 C8 C13 C15 -94.1(9) . . . . ?
C9 C8 C13 C14 -41.3(13) . . . . ?
C7 C8 C13 C14 141.6(8) . . . . ?
C11 C12 C16 C17 35.9(10) . . . . ?
C7 C12 C16 C17 -149.2(8) . . . . ?
C11 C12 C16 C18 -87.9(9) . . . . ?
C7 C12 C16 C18 87.0(9) . . . . ?
C4 C3 C2A C1 -2.8(6) . . . . ?
C2 C3 C2A C1 50(9) . . . . ?
C4 C3 C2A C7A -174.8(2) . . . . ?
C2 C3 C2A C7A -122(9) . . . . ?
C2 C1 C2A C3 -72(11) . . . . ?
C6 C1 C2A C3 2.6(6) . . . . ?
Ga1 C1 C2A C3 -178.1(3) . . . . ?
C2 C1 C2A C7A 100(11) . . . . ?
C6 C1 C2A C7A 174.4(2) . . . . ?
Ga1 C1 C2A C7A -6.2(4) . . . . ?
C3 C2A C7A C12A -93.7(4) . . . . ?
C1 C2A C7A C12A 94.5(4) . . . . ?
C3 C2A C7A C8A 86.7(4) . . . . ?
C1 C2A C7A C8A -85.1(4) . . . . ?
C10A C9A C8A C7A 1.4 . . . . ?
C10A C9A C8A C13A -175.0 . . . . ?
C12A C7A C8A C9A -2.9 . . . . ?
C2A C7A C8A C9A 176.6 . . . . ?
C12A C7A C8A C13A 173.5 . . . . ?
C2A C7A C8A C13A -6.9 . . . . ?
C8A C9A C10A C11A 0.9 . . . . ?
C12A C11A C10A C9A -1.7 . . . . ?
C10A C11A C12A C7A 0.2 . . . . ?
C10A C11A C12A C16A 175.9 . . . . ?
C8A C7A C12A C11A 2.1 . . . . ?
C2A C7A C12A C11A -177.4 . . . . ?
C8A C7A C12A C16A -173.5 . . . . ?
C2A C7A C12A C16A 6.9 . . . . ?
C9A C8A C13A C14A -41.6 . . . . ?
C7A C8A C13A C14A 142.0 . . . . ?
C9A C8A C13A C15A 82.5 . . . . ?
C7A C8A C13A C15A -93.8 . . . . ?
C11A C12A C16A C18A -89.7 . . . . ?
C7A C12A C16A C18A 85.8 . . . . ?
C11A C12A C16A C17A 35.6 . . . . ?
C7A C12A C16A C17A -148.8 . . . . ?
C5 C6 C19 C24 -101.0(3) . . . . ?
C1 C6 C19 C24 79.3(3) . . . . ?
C5 C6 C19 C20 79.8(3) . . . . ?
C1 C6 C19 C20 -99.9(3) . . . . ?
C24 C19 C20 C21 -1.4(5) . . . . ?
C6 C19 C20 C21 177.8(3) . . . . ?
C24 C19 C20 C25 175.5(3) . . . . ?
C6 C19 C20 C25 -5.3(4) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C25 C20 C21 C22 -177.0(4) . . . . ?
C20 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C20 C19 C24 C23 2.1(5) . . . . ?
C6 C19 C24 C23 -177.1(3) . . . . ?
C20 C19 C24 C28 -175.5(3) . . . . ?
C6 C19 C24 C28 5.3(5) . . . . ?
C22 C23 C24 C19 -1.6(6) . . . . ?
C22 C23 C24 C28 175.9(4) . . . . ?
C21 C20 C25 C26 79.1(4) . . . . ?
C19 C20 C25 C26 -97.8(3) . . . . ?
C21 C20 C25 C27 -45.1(5) . . . . ?
C19 C20 C25 C27 138.0(4) . . . . ?
C19 C24 C28 C29 80.3(4) . . . . ?
C23 C24 C28 C29 -97.1(4) . . . . ?
C19 C24 C28 C30 -156.2(3) . . . . ?
C23 C24 C28 C30 26.4(5) . . . . ?
C34 Ga1 C31 C32 -61.1(17) . . . . ?
C32 Ga1 C31 C32 60.7(5) 3_657 . . . ?
C1 Ga1 C31 C32 -138.4(4) . . . . ?
C35 Ga1 C31 C32 33.2(6) 3_657 . . . ?
Ga1 C31 C32 C33 59.5(6) . . . . ?
Ga1 C31 C32 Ga1 -60.8(5) . . . 3_657 ?
C31 Ga1 C34 C35 47.2(14) . . . . ?
C32 Ga1 C34 C35 -16.1(9) 3_657 . . . ?
C1 Ga1 C34 C35 159.2(6) . . . . ?
C35 Ga1 C34 C35 -45.5(10) 3_657 . . . ?
Ga1 C34 C35 C36 170.6(6) . . . . ?
Ga1 C34 C35 Ga1 43.8(9) . . . 3_657 ?
