# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       pppower@ucdavis.edu
_publ_contact_author_name        'Philip Power'
loop_
_publ_author_name
'Philip Power'
'Christine Caputo'
'Zhongliang Zhu'
'James Fettinger'

data_cc19fmi
_database_code_depnum_ccdc_archive 'CCDC 818771'
#TrackingRef '- CC19FMI.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Ar'Ga{CH2CH(CH3)}2GaAr'
_chemical_melting_point          240
_chemical_formula_moiety         'C66 H86 Ga2'
_chemical_formula_sum            'C66 H86 Ga2'
_chemical_formula_weight         1018.79

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   10.8470(13)
_cell_length_b                   19.606(2)
_cell_length_c                   13.780(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0280(10)
_cell_angle_gamma                90.00
_cell_volume                     2908.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.42

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6044
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25541
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         27.53
_reflns_number_total             6663
_reflns_number_gt                5900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.74 Ratio
The molecule suffers from libration.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+3.7500P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6663
_refine_ls_number_parameters     337
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1419
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.02901(17) 0.02663(17) 0.03204(18) 0.01563(11) 0.00648(12) 0.00356(11)
C1 0.0172(10) 0.0222(11) 0.0210(11) 0.0061(8) -0.0007(8) 0.0011(8)
C3 0.0232(11) 0.0327(13) 0.0165(11) 0.0012(9) 0.0001(9) 0.0012(10)
C4 0.0256(12) 0.0303(13) 0.0217(11) 0.0101(9) 0.0018(9) -0.0012(10)
C5 0.0252(12) 0.0224(11) 0.0245(12) 0.0040(9) -0.0030(9) -0.0030(9)
C6 0.0223(11) 0.0256(12) 0.0170(11) 0.0035(9) -0.0054(9) -0.0006(9)
C2 0.0128(11) 0.0226(11) 0.0215(13) 0.0003(9) -0.0029(9) 0.0015(9)
C7 0.0266(13) 0.0252(12) 0.020(3) -0.0025(14) 0.0000(13) 0.0002(10)
C8 0.0367(16) 0.0305(15) 0.057(3) -0.0084(15) -0.0044(15) 0.0072(12)
C9 0.051(2) 0.032(2) 0.133(7) -0.024(3) -0.004(3) 0.0156(17)
C10 0.061(3) 0.028(2) 0.058(4) -0.013(3) 0.019(4) -0.0065(19)
C11 0.038(2) 0.039(2) 0.063(5) -0.014(3) 0.012(3) -0.0126(17)
C12 0.0280(15) 0.0335(16) 0.021(4) -0.009(2) 0.006(2) -0.0047(12)
C13 0.0350(17) 0.0374(17) 0.072(3) -0.0115(17) -0.0186(17) 0.0155(14)
C14 0.039(2) 0.073(3) 0.056(3) 0.007(2) 0.006(2) 0.026(2)
C15 0.024(2) 0.055(3) 0.072(6) 0.010(3) -0.021(3) -0.008(2)
C16 0.0236(16) 0.039(2) 0.052(5) -0.003(3) 0.000(3) -0.0035(14)
C17 0.0251(19) 0.060(3) 0.061(3) 0.001(3) -0.001(3) -0.0025(18)
C18 0.056(3) 0.048(4) 0.070(6) 0.020(3) -0.022(4) -0.006(3)
C2A 0.0128(11) 0.0226(11) 0.0215(13) 0.0003(9) -0.0029(9) 0.0015(9)
C9A 0.051(2) 0.032(2) 0.133(7) -0.024(3) -0.004(3) 0.0156(17)
C11A 0.038(2) 0.039(2) 0.063(5) -0.014(3) 0.012(3) -0.0126(17)
C7A 0.0266(13) 0.0252(12) 0.020(3) -0.0025(14) 0.0000(13) 0.0002(10)
C8A 0.0367(16) 0.0305(15) 0.057(3) -0.0084(15) -0.0044(15) 0.0072(12)
C10A 0.061(3) 0.028(2) 0.058(4) -0.013(3) 0.019(4) -0.0065(19)
C12A 0.0280(15) 0.0335(16) 0.021(4) -0.009(2) 0.006(2) -0.0047(12)
C13A 0.0350(17) 0.0374(17) 0.072(3) -0.0115(17) -0.0186(17) 0.0155(14)
C14A 0.039(2) 0.073(3) 0.056(3) 0.007(2) 0.006(2) 0.026(2)
C15A 0.024(2) 0.055(3) 0.072(6) 0.010(3) -0.021(3) -0.008(2)
C16A 0.0236(16) 0.039(2) 0.052(5) -0.003(3) 0.000(3) -0.0035(14)
C17A 0.0251(19) 0.060(3) 0.061(3) 0.001(3) -0.001(3) -0.0025(18)
C18A 0.056(3) 0.048(4) 0.070(6) 0.020(3) -0.022(4) -0.006(3)
C19 0.0536(17) 0.0285(13) 0.0171(12) 0.0027(9) -0.0060(11) -0.0088(12)
C20 0.072(2) 0.0361(16) 0.0226(13) -0.0039(11) 0.0151(14) -0.0089(15)
C21 0.119(4) 0.053(2) 0.0260(16) -0.0064(15) 0.018(2) -0.003(2)
C22 0.154(5) 0.064(3) 0.0243(17) -0.0065(17) -0.001(2) 0.006(3)
C23 0.130(4) 0.058(2) 0.0291(18) 0.0026(17) -0.035(2) 0.001(3)
C24 0.081(3) 0.0358(16) 0.0317(16) 0.0045(13) -0.0276(17) -0.0071(17)
C25 0.0474(18) 0.0492(18) 0.0359(16) -0.0085(13) 0.0167(14) 0.0034(14)
C26 0.065(2) 0.058(2) 0.047(2) 0.0062(16) 0.0158(18) 0.0112(18)
C27 0.062(3) 0.092(3) 0.073(3) -0.004(3) 0.030(2) -0.005(2)
C28 0.060(2) 0.0438(18) 0.057(2) 0.0064(16) -0.0424(19) -0.0031(16)
C29 0.058(2) 0.057(2) 0.085(3) 0.003(2) -0.041(2) -0.0096(19)
C30 0.093(4) 0.064(3) 0.098(4) 0.023(3) -0.073(3) -0.008(3)
C31 0.0277(15) 0.041(3) 0.026(4) 0.016(3) 0.006(3) 0.0029(19)
C32 0.025(2) 0.022(2) 0.029(3) 0.013(2) 0.007(2) 0.0050(18)
C33 0.065(4) 0.049(4) 0.050(4) 0.006(3) 0.019(3) 0.007(3)
C34 0.0277(15) 0.041(3) 0.026(4) 0.016(3) 0.006(3) 0.0029(19)
C35 0.038(4) 0.043(4) 0.040(4) 0.018(3) 0.004(3) 0.002(3)
C36 0.036(3) 0.046(4) 0.058(5) 0.030(3) 0.009(3) 0.009(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.002
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.086

# Attachment '- CC23.cif'

data_CC23
_database_code_depnum_ccdc_archive 'CCDC 818772'
#TrackingRef '- CC23.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Ar'Ga{CH2CH(Ph)}2GaAr'
_chemical_melting_point          219
_chemical_formula_moiety         'C76 H90 Ga2'
_chemical_formula_sum            'C76 H90 Ga2'
_chemical_formula_weight         1142.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   11.216(7)
_cell_length_b                   11.335(7)
_cell_length_c                   24.561(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.241(11)
_cell_angle_gamma                90.00
_cell_volume                     3114(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7213
_cell_measurement_theta_min      3.62
_cell_measurement_theta_max      67.60

_exptl_crystal_description       Rods
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_T_max  0.9274
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'

_exptl_special_details           
;
A colourless block with approximate orthogonal dimensions 0.26 x 0.08 x 0.06 mm3
was placed and optically centered on the Bruker APEXII DUO CCD diffractometer
at -183AC(90K). The initial unit cell was indexed using a least-squares
analysis of a random set of reflections collected from three series of 0.3a
wide omega-scans, 10 seconds per frame, and 20 frames per series that were
well distributed in reciprocal space. Four omega-scan data frame series were
collected [CuKa] with 0.3a wide scans, 60 seconds per frame at varying phi
angles.

;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10665
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         10.08
_diffrn_reflns_theta_max         67.35
_reflns_number_total             5240
_reflns_number_gt                4756
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 (1.0.27) (Bruker, 2004)'
_computing_cell_refinement       'SAINT (7.60A) (Bruker, 2008)'
_computing_data_reduction        'SAINT (7.60A) (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
029_ALERT_3A_diffrn_measured_fraction_theta_full Low ....... 0.94.
This is because the data set was collected with CuK\a.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+0.7165P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5240
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.949912(19) 1.01229(2) 0.065408(9) 0.01989(12) Uani 1 1 d . . .
C31 C 1.12209(16) 1.03975(18) 0.05178(8) 0.0226(4) Uani 1 1 d . . .
H31A H 1.1222 1.1203 0.0352 0.027 Uiso 1 1 calc R . .
C33 C 1.22171(17) 1.0449(2) 0.09702(8) 0.0240(4) Uani 1 1 d . . .
C38 C 1.30019(18) 0.9503(2) 0.10844(8) 0.0260(4) Uani 1 1 d . . .
H38A H 1.2864 0.8774 0.0900 0.031 Uiso 1 1 calc R . .
C37 C 1.39875(18) 0.9618(2) 0.14665(9) 0.0284(4) Uani 1 1 d . . .
H37A H 1.4505 0.8965 0.1542 0.034 Uiso 1 1 calc R . .
C36 C 1.42098(18) 1.0679(2) 0.17348(8) 0.0304(5) Uani 1 1 d . . .
H36A H 1.4890 1.0765 0.1986 0.037 Uiso 1 1 calc R . .
C35 C 1.34238(19) 1.1620(2) 0.16319(8) 0.0305(4) Uani 1 1 d . . .
H35A H 1.3564 1.2348 0.1818 0.037 Uiso 1 1 calc R . .
C34 C 1.24351(17) 1.14998(19) 0.12588(8) 0.0262(4) Uani 1 1 d . . .
H34A H 1.1899 1.2143 0.1199 0.031 Uiso 1 1 calc R . .
C32 C 0.84991(17) 1.0435(2) -0.00386(7) 0.0246(4) Uani 1 1 d . . .
H32A H 0.7646 1.0347 0.0032 0.030 Uiso 1 1 calc R . .
H32B H 0.8625 1.1262 -0.0151 0.030 Uiso 1 1 calc R . .
C1 C 0.85673(16) 0.96281(18) 0.12766(7) 0.0201(4) Uani 1 1 d . . .
C2 C 0.79546(16) 0.85406(18) 0.12380(7) 0.0218(4) Uani 1 1 d . . .
C3 C 0.71740(17) 0.82208(18) 0.16321(8) 0.0250(4) Uani 1 1 d . . .
H3A H 0.6768 0.7486 0.1603 0.030 Uiso 1 1 calc R . .
C4 C 0.69882(17) 0.8972(2) 0.20671(8) 0.0259(4) Uani 1 1 d . . .
H4A H 0.6451 0.8755 0.2331 0.031 Uiso 1 1 calc R . .
C5 C 0.75971(19) 1.00458(18) 0.21117(9) 0.0242(4) Uani 1 1 d . . .
H5A H 0.7470 1.0562 0.2407 0.029 Uiso 1 1 calc R . .
C6 C 0.83912(16) 1.03670(18) 0.17258(8) 0.0209(4) Uani 1 1 d . . .
C19 C 0.91125(16) 1.14871(17) 0.18018(7) 0.0216(4) Uani 1 1 d . . .
C20 C 0.88108(17) 1.25077(18) 0.14919(8) 0.0233(4) Uani 1 1 d . . .
C25 C 0.76448(17) 1.25698(19) 0.11234(8) 0.0259(4) Uani 1 1 d . . .
H25A H 0.7443 1.1754 0.0992 0.031 Uiso 1 1 calc R . .
C26 C 0.66354(19) 1.2998(2) 0.14667(10) 0.0376(5) Uani 1 1 d . . .
H26A H 0.5886 1.3042 0.1236 0.056 Uiso 1 1 calc R . .
H26B H 0.6835 1.3781 0.1616 0.056 Uiso 1 1 calc R . .
H26C H 0.6543 1.2444 0.1767 0.056 Uiso 1 1 calc R . .
C27 C 0.7729(2) 1.3363(2) 0.06229(9) 0.0366(5) Uani 1 1 d . . .
H27A H 0.8374 1.3083 0.0408 0.055 Uiso 1 1 calc R . .
H27B H 0.7896 1.4175 0.0742 0.055 Uiso 1 1 calc R . .
H27C H 0.6969 1.3340 0.0398 0.055 Uiso 1 1 calc R . .
C21 C 0.95254(18) 1.35114(19) 0.15701(8) 0.0264(4) Uani 1 1 d . . .
H21A H 0.9348 1.4195 0.1355 0.032 Uiso 1 1 calc R . .
C22 C 1.04960(17) 1.35238(18) 0.19596(8) 0.0269(4) Uani 1 1 d . . .
H22A H 1.0967 1.4217 0.2012 0.032 Uiso 1 1 calc R . .
C23 C 1.07748(16) 1.25265(18) 0.22700(8) 0.0249(4) Uani 1 1 d . . .
H23A H 1.1430 1.2547 0.2538 0.030 Uiso 1 1 calc R . .
C24 C 1.01052(16) 1.14882(18) 0.21944(8) 0.0227(4) Uani 1 1 d . . .
C28 C 1.04352(17) 1.03965(18) 0.25414(8) 0.0241(4) Uani 1 1 d . . .
H28A H 0.9893 0.9741 0.2408 0.029 Uiso 1 1 calc R . .
C29 C 1.0225(2) 1.0614(2) 0.31400(9) 0.0326(5) Uani 1 1 d . . .
H29A H 0.9398 1.0872 0.3169 0.049 Uiso 1 1 calc R . .
H29B H 1.0774 1.1226 0.3288 0.049 Uiso 1 1 calc R . .
H29C H 1.0367 0.9882 0.3347 0.049 Uiso 1 1 calc R . .
C30 C 1.1729(2) 0.9989(2) 0.24849(10) 0.0323(5) Uani 1 1 d . . .
H30A H 1.1897 0.9291 0.2713 0.048 Uiso 1 1 calc R . .
H30B H 1.2282 1.0624 0.2603 0.048 Uiso 1 1 calc R . .
H30C H 1.1832 0.9792 0.2103 0.048 Uiso 1 1 calc R . .
C7 C 0.81812(17) 0.77077(17) 0.07799(8) 0.0234(4) Uani 1 1 d . . .
C8 C 0.72604(17) 0.74487(18) 0.03686(8) 0.0243(4) Uani 1 1 d . . .
C9 C 0.75182(19) 0.67271(19) -0.00676(8) 0.0275(4) Uani 1 1 d . . .
H9A H 0.6906 0.6552 -0.0344 0.033 Uiso 1 1 calc R . .
C10 C 0.8652(2) 0.62618(18) -0.01044(8) 0.0293(4) Uani 1 1 d . . .
H10A H 0.8822 0.5797 -0.0411 0.035 Uiso 1 1 calc R . .
C11 C 0.95455(19) 0.64781(19) 0.03106(9) 0.0285(4) Uani 1 1 d . . .
H11A H 1.0313 0.6136 0.0287 0.034 Uiso 1 1 calc R . .
C12 C 0.93375(18) 0.71873(18) 0.07605(8) 0.0257(4) Uani 1 1 d . . .
C16 C 1.03381(18) 0.73465(18) 0.12246(8) 0.0274(4) Uani 1 1 d . . .
H16A H 1.0520 0.8209 0.1255 0.033 Uiso 1 1 calc R . .
C18 C 1.15085(19) 0.6707(2) 0.11140(10) 0.0345(5) Uani 1 1 d . . .
H18A H 1.2104 0.6839 0.1420 0.052 Uiso 1 1 calc R . .
H18B H 1.1811 0.7015 0.0778 0.052 Uiso 1 1 calc R . .
H18C H 1.1355 0.5859 0.1073 0.052 Uiso 1 1 calc R . .
C17 C 0.9960(2) 0.6929(2) 0.17856(9) 0.0329(5) Uani 1 1 d . . .
H17A H 1.0622 0.7049 0.2063 0.049 Uiso 1 1 calc R . .
H17B H 0.9752 0.6090 0.1766 0.049 Uiso 1 1 calc R . .
H17C H 0.9264 0.7385 0.1883 0.049 Uiso 1 1 calc R . .
C13 C 0.59706(18) 0.7891(2) 0.03932(8) 0.0275(4) Uani 1 1 d . . .
H13A H 0.5959 0.8492 0.0691 0.033 Uiso 1 1 calc R . .
C15 C 0.5168(2) 0.6850(2) 0.05377(9) 0.0378(5) Uani 1 1 d . . .
H15A H 0.5493 0.6484 0.0879 0.057 Uiso 1 1 calc R . .
H15B H 0.5142 0.6265 0.0243 0.057 Uiso 1 1 calc R . .
H15C H 0.4358 0.7138 0.0583 0.057 Uiso 1 1 calc R . .
C14 C 0.54556(18) 0.8461(2) -0.01417(9) 0.0314(5) Uani 1 1 d . . .
H14A H 0.5964 0.9123 -0.0235 0.047 Uiso 1 1 calc R . .
H14B H 0.4645 0.8748 -0.0095 0.047 Uiso 1 1 calc R . .
H14C H 0.5430 0.7875 -0.0436 0.047 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.01815(17) 0.02705(17) 0.01419(17) -0.00087(8) -0.00075(11) 0.00053(8)
C31 0.0207(9) 0.0294(10) 0.0176(9) -0.0003(8) 0.0002(7) 0.0003(8)
C33 0.0203(9) 0.0350(11) 0.0170(9) 0.0026(8) 0.0026(7) -0.0007(8)
C38 0.0247(9) 0.0324(11) 0.0205(9) -0.0030(8) -0.0005(8) -0.0014(8)
C37 0.0239(10) 0.0382(11) 0.0227(10) 0.0010(9) -0.0006(8) 0.0043(8)
C36 0.0217(9) 0.0472(13) 0.0214(9) -0.0027(9) -0.0051(8) -0.0029(9)
C35 0.0310(10) 0.0362(12) 0.0241(10) -0.0051(8) 0.0012(8) -0.0053(9)
C34 0.0260(9) 0.0318(11) 0.0208(9) 0.0017(8) 0.0019(8) 0.0029(8)
C32 0.0208(9) 0.0359(11) 0.0166(9) -0.0026(8) -0.0014(7) 0.0025(8)
C1 0.0184(8) 0.0259(9) 0.0155(8) 0.0023(7) -0.0014(7) 0.0012(7)
C2 0.0208(8) 0.0269(10) 0.0170(8) -0.0004(7) -0.0037(7) 0.0008(7)
C3 0.0234(9) 0.0280(10) 0.0228(9) 0.0012(8) -0.0030(7) -0.0040(8)
C4 0.0221(9) 0.0372(11) 0.0182(9) 0.0019(8) -0.0011(7) -0.0020(8)
C5 0.0233(10) 0.0319(11) 0.0169(10) -0.0034(7) -0.0016(8) 0.0019(7)
C6 0.0195(9) 0.0266(10) 0.0158(8) -0.0008(8) -0.0040(7) 0.0011(7)
C19 0.0206(8) 0.0279(10) 0.0162(8) -0.0044(7) 0.0013(7) 0.0018(7)
C20 0.0225(9) 0.0290(10) 0.0181(8) -0.0028(7) 0.0000(7) 0.0008(7)
C25 0.0252(9) 0.0286(10) 0.0228(9) -0.0008(8) -0.0053(8) 0.0004(8)
C26 0.0260(10) 0.0519(15) 0.0339(12) -0.0066(10) -0.0047(9) 0.0058(10)
C27 0.0380(11) 0.0417(13) 0.0284(11) 0.0053(10) -0.0100(9) -0.0020(10)
C21 0.0266(9) 0.0278(10) 0.0245(9) -0.0004(8) -0.0002(8) 0.0021(8)
C22 0.0236(9) 0.0275(10) 0.0292(10) -0.0052(8) -0.0002(8) -0.0024(8)
C23 0.0199(9) 0.0308(11) 0.0231(9) -0.0053(8) -0.0037(7) 0.0008(8)
C24 0.0202(8) 0.0286(10) 0.0189(9) -0.0039(8) -0.0001(7) 0.0014(7)
C28 0.0217(9) 0.0279(10) 0.0222(9) -0.0009(8) -0.0022(7) -0.0004(8)
C29 0.0340(11) 0.0385(12) 0.0252(10) 0.0013(9) 0.0025(8) -0.0007(9)
C30 0.0282(11) 0.0375(12) 0.0310(12) 0.0056(8) 0.0018(10) 0.0066(8)
C7 0.0271(9) 0.0232(9) 0.0195(9) 0.0005(7) -0.0003(8) -0.0037(7)
C8 0.0269(10) 0.0246(10) 0.0212(9) 0.0001(8) -0.0011(8) -0.0037(7)
C9 0.0327(10) 0.0278(10) 0.0210(9) -0.0018(8) -0.0048(8) -0.0031(8)
C10 0.0406(11) 0.0245(10) 0.0225(9) -0.0034(8) 0.0015(8) 0.0034(9)
C11 0.0314(10) 0.0253(10) 0.0283(10) -0.0005(8) -0.0011(8) 0.0056(8)
C12 0.0296(10) 0.0230(10) 0.0239(9) 0.0015(8) -0.0014(8) -0.0009(8)
C16 0.0290(10) 0.0252(10) 0.0270(10) -0.0005(8) -0.0055(8) 0.0032(8)
C18 0.0290(10) 0.0357(12) 0.0377(12) 0.0005(10) -0.0048(9) 0.0054(9)
C17 0.0385(11) 0.0339(11) 0.0249(10) 0.0018(9) -0.0065(9) 0.0050(9)
C13 0.0250(9) 0.0369(11) 0.0204(9) -0.0051(8) -0.0009(8) -0.0032(8)
C15 0.0309(11) 0.0541(15) 0.0280(11) 0.0063(10) -0.0006(9) -0.0100(10)
C14 0.0263(10) 0.0380(12) 0.0295(11) -0.0006(9) -0.0013(8) 0.0000(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.995(2) . ?
Ga1 C32 1.999(2) . ?
Ga1 C31 2.008(2) . ?
C31 C33 1.518(3) . ?
C31 C32 1.559(3) 3_775 ?
C31 H31A 1.0000 . ?
C33 C34 1.398(3) . ?
C33 C38 1.402(3) . ?
C38 C37 1.402(3) . ?
C38 H38A 0.9500 . ?
C37 C36 1.385(3) . ?
C37 H37A 0.9500 . ?
C36 C35 1.395(3) . ?
C36 H36A 0.9500 . ?
C35 C34 1.392(3) . ?
C35 H35A 0.9500 . ?
C34 H34A 0.9500 . ?
C32 C31 1.559(3) 3_775 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C1 C6 1.411(3) . ?
C1 C2 1.411(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C19 1.510(3) . ?
C19 C20 1.412(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.397(3) . ?
C20 C25 1.536(3) . ?
C25 C27 1.532(3) . ?
C25 C26 1.539(3) . ?
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 . ?
C21 C22 1.395(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.401(3) . ?
C23 H23A 0.9500 . ?
C24 C28 1.532(3) . ?
C28 C29 1.526(3) . ?
C28 C30 1.539(3) . ?
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 . ?
C7 C8 1.421(3) . ?
C7 C12 1.429(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.536(3) . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.400(3) . ?
C11 H11A 0.9500 . ?
C12 C16 1.550(3) . ?
C16 C18 1.541(3) . ?
C16 C17 1.546(3) . ?
C16 H16A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 C14 1.538(3) . ?
C13 C15 1.542(3) . ?
C13 H13A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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 C32 114.16(9) . . ?
C1 Ga1 C31 137.38(8) . . ?
C32 Ga1 C31 108.46(8) . . ?
C33 C31 C32 113.43(16) . 3_775 ?
C33 C31 Ga1 123.29(14) . . ?
C32 C31 Ga1 106.38(13) 3_775 . ?
C33 C31 H31A 103.9 . . ?
C32 C31 H31A 103.9 3_775 . ?
Ga1 C31 H31A 103.9 . . ?
C34 C33 C38 117.78(18) . . ?
C34 C33 C31 119.71(18) . . ?
C38 C33 C31 122.31(19) . . ?
C37 C38 C33 121.0(2) . . ?
C37 C38 H38A 119.5 . . ?
C33 C38 H38A 119.5 . . ?
C36 C37 C38 120.3(2) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C36 C35 119.25(19) . . ?
C37 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C35 C34 C33 121.21(19) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C31 C32 Ga1 113.82(14) 3_775 . ?
C31 C32 H32A 108.8 3_775 . ?
Ga1 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 3_775 . ?
Ga1 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C6 C1 C2 118.40(17) . . ?
C6 C1 Ga1 122.95(15) . . ?
C2 C1 Ga1 118.30(14) . . ?
C3 C2 C1 120.40(18) . . ?
C3 C2 C7 120.22(18) . . ?
C1 C2 C7 119.34(17) . . ?
C4 C3 C2 120.55(19) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.52(19) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.47(19) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.62(19) . . ?
C5 C6 C19 119.88(17) . . ?
C1 C6 C19 119.43(17) . . ?
C20 C19 C24 120.71(18) . . ?
C20 C19 C6 121.16(17) . . ?
C24 C19 C6 118.14(17) . . ?
C21 C20 C19 118.75(18) . . ?
C21 C20 C25 119.90(18) . . ?
C19 C20 C25 120.99(18) . . ?
C27 C25 C20 113.56(17) . . ?
C27 C25 C26 110.22(19) . . ?
C20 C25 C26 108.68(17) . . ?
C27 C25 H25A 108.1 . . ?
C20 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
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 . . ?
C22 C21 C20 120.87(19) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 120.12(19) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 121.00(17) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 118.50(18) . . ?
C23 C24 C28 119.96(17) . . ?
C19 C24 C28 121.52(18) . . ?
C29 C28 C24 110.94(17) . . ?
C29 C28 C30 110.45(17) . . ?
C24 C28 C30 112.51(17) . . ?
C29 C28 H28A 107.6 . . ?
C24 C28 H28A 107.6 . . ?
C30 C28 H28A 107.6 . . ?
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 . . ?
C8 C7 C12 120.33(19) . . ?
C8 C7 C2 120.47(18) . . ?
C12 C7 C2 119.20(17) . . ?
C9 C8 C7 119.08(18) . . ?
C9 C8 C13 118.07(17) . . ?
C7 C8 C13 122.80(18) . . ?
C10 C9 C8 121.10(18) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.85(19) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 121.62(19) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C7 117.91(18) . . ?
C11 C12 C16 119.57(18) . . ?
C7 C12 C16 122.49(19) . . ?
C18 C16 C17 107.88(17) . . ?
C18 C16 C12 113.29(18) . . ?
C17 C16 C12 112.85(18) . . ?
C18 C16 H16A 107.5 . . ?
C17 C16 H16A 107.5 . . ?
C12 C16 H16A 107.5 . . ?
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 . . ?
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 . . ?
C8 C13 C14 113.50(17) . . ?
C8 C13 C15 109.09(18) . . ?
C14 C13 C15 109.24(17) . . ?
C8 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
C15 C13 H13A 108.3 . . ?
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 . . ?
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 . . ?

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
C1 Ga1 C31 C33 -11.2(2) . . . . ?
C32 Ga1 C31 C33 169.28(17) . . . . ?
C1 Ga1 C31 C32 122.31(14) . . . 3_775 ?
C32 Ga1 C31 C32 -57.19(17) . . . 3_775 ?
C32 C31 C33 C34 146.44(19) 3_775 . . . ?
Ga1 C31 C33 C34 -82.9(2) . . . . ?
C32 C31 C33 C38 -28.3(3) 3_775 . . . ?
Ga1 C31 C33 C38 102.4(2) . . . . ?
C34 C33 C38 C37 -1.4(3) . . . . ?
C31 C33 C38 C37 173.41(18) . . . . ?
C33 C38 C37 C36 -0.7(3) . . . . ?
C38 C37 C36 C35 1.8(3) . . . . ?
C37 C36 C35 C34 -0.8(3) . . . . ?
C36 C35 C34 C33 -1.4(3) . . . . ?
C38 C33 C34 C35 2.4(3) . . . . ?
C31 C33 C34 C35 -172.52(18) . . . . ?
C1 Ga1 C32 C31 -117.81(15) . . . 3_775 ?
C31 Ga1 C32 C31 61.82(18) . . . 3_775 ?
C32 Ga1 C1 C6 -107.93(16) . . . . ?
C31 Ga1 C1 C6 72.6(2) . . . . ?
C32 Ga1 C1 C2 65.24(17) . . . . ?
C31 Ga1 C1 C2 -114.24(16) . . . . ?
C6 C1 C2 C3 1.3(3) . . . . ?
Ga1 C1 C2 C3 -172.22(14) . . . . ?
C6 C1 C2 C7 -176.59(16) . . . . ?
Ga1 C1 C2 C7 9.9(2) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C7 C2 C3 C4 178.00(17) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C19 -175.43(17) . . . . ?
C2 C1 C6 C5 -2.2(3) . . . . ?
Ga1 C1 C6 C5 170.96(15) . . . . ?
C2 C1 C6 C19 174.96(16) . . . . ?
Ga1 C1 C6 C19 -11.9(2) . . . . ?
C5 C6 C19 C20 -104.2(2) . . . . ?
C1 C6 C19 C20 78.6(2) . . . . ?
C5 C6 C19 C24 75.8(2) . . . . ?
C1 C6 C19 C24 -101.4(2) . . . . ?
C24 C19 C20 C21 1.5(3) . . . . ?
C6 C19 C20 C21 -178.55(17) . . . . ?
C24 C19 C20 C25 -171.65(17) . . . . ?
C6 C19 C20 C25 8.3(3) . . . . ?
C21 C20 C25 C27 36.8(3) . . . . ?
C19 C20 C25 C27 -150.1(2) . . . . ?
C21 C20 C25 C26 -86.2(2) . . . . ?
C19 C20 C25 C26 86.8(2) . . . . ?
C19 C20 C21 C22 -2.2(3) . . . . ?
C25 C20 C21 C22 171.03(18) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C22 C23 C24 C19 -1.6(3) . . . . ?
C22 C23 C24 C28 179.77(19) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
C6 C19 C24 C23 -179.59(17) . . . . ?
C20 C19 C24 C28 178.98(18) . . . . ?
C6 C19 C24 C28 -1.0(3) . . . . ?
C23 C24 C28 C29 66.5(2) . . . . ?
C19 C24 C28 C29 -112.0(2) . . . . ?
C23 C24 C28 C30 -57.8(3) . . . . ?
C19 C24 C28 C30 123.7(2) . . . . ?
C3 C2 C7 C8 68.2(3) . . . . ?
C1 C2 C7 C8 -113.9(2) . . . . ?
C3 C2 C7 C12 -112.3(2) . . . . ?
C1 C2 C7 C12 65.6(2) . . . . ?
C12 C7 C8 C9 -3.1(3) . . . . ?
C2 C7 C8 C9 176.34(18) . . . . ?
C12 C7 C8 C13 174.43(18) . . . . ?
C2 C7 C8 C13 -6.1(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C13 C8 C9 C10 -177.60(19) . . . . ?
C8 C9 C10 C11 2.4(3) . . . . ?
C9 C10 C11 C12 -1.9(3) . . . . ?
C10 C11 C12 C7 -1.1(3) . . . . ?
C10 C11 C12 C16 176.81(19) . . . . ?
C8 C7 C12 C11 3.6(3) . . . . ?
C2 C7 C12 C11 -175.85(18) . . . . ?
C8 C7 C12 C16 -174.25(18) . . . . ?
C2 C7 C12 C16 6.3(3) . . . . ?
C11 C12 C16 C18 2.3(3) . . . . ?
C7 C12 C16 C18 -179.91(19) . . . . ?
C11 C12 C16 C17 -120.7(2) . . . . ?
C7 C12 C16 C17 57.1(3) . . . . ?
C9 C8 C13 C14 -50.8(3) . . . . ?
C7 C8 C13 C14 131.6(2) . . . . ?
C9 C8 C13 C15 71.2(2) . . . . ?
C7 C8 C13 C15 -106.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        67.35
_diffrn_measured_fraction_theta_full 0.936
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.079

# Attachment '- zz51.cif'

data_zz51
_database_code_depnum_ccdc_archive 'CCDC 818773'
#TrackingRef '- zz51.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            Ar'Ga(CH2CH2)2GaAr'
_chemical_melting_point          281
_chemical_formula_moiety         'C64 H82 Ga2'
_chemical_formula_sum            'C64 H82 Ga2'
_chemical_formula_weight         990.74

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   13.9322(10)
_cell_length_b                   10.4139(8)
_cell_length_c                   39.129(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.8650(10)
_cell_angle_gamma                90.00
_cell_volume                     5609.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7702
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      24.16

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_T_max  0.9263
_exptl_absorpt_process_details   SADABS-2004/1

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61011
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         27.53
_reflns_number_total             12863
_reflns_number_gt                8879
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Apex2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
There are four peaks in the final difference map near the two Ga's with peak
heights of ca. 2.5 e\%A^-3^. We have tested various twin models to see if they
are an artifact of twinning with no success. However, we believe that they
represent a crystal defect, such as a stacking fault, rather than peaks of
any chemical significance.
220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.74 Ratio
The molecule suffers from libration.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0897P)^2^+0.9953P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12863
_refine_ls_number_parameters     611
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1650
_refine_ls_wR_factor_gt          0.1452
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0184(2) 0.0145(2) 0.0215(2) -0.00149(16) 0.00188(14) -0.00208(15)
Ga2 0.0200(2) 0.0119(2) 0.0220(2) -0.00154(16) -0.00041(14) -0.00203(15)
C1 0.0192(16) 0.0073(16) 0.0201(16) 0.0015(13) 0.0017(13) -0.0031(12)
C2 0.0223(17) 0.0080(16) 0.0223(17) 0.0014(14) 0.0043(13) -0.0035(13)
C3 0.0266(19) 0.0186(19) 0.0227(18) -0.0027(15) 0.0060(14) -0.0042(15)
C4 0.0207(18) 0.037(2) 0.0240(18) -0.0042(17) -0.0008(14) -0.0086(16)
C5 0.0201(18) 0.023(2) 0.0296(19) -0.0012(16) 0.0090(14) -0.0056(15)
C6 0.0207(17) 0.0108(17) 0.0225(17) -0.0007(14) 0.0052(13) -0.0008(13)
C7 0.0130(16) 0.0169(18) 0.0222(17) -0.0014(14) 0.0066(12) -0.0015(13)
C8 0.0204(17) 0.0135(18) 0.0233(17) -0.0017(14) 0.0054(13) 0.0009(13)
C9 0.0250(19) 0.021(2) 0.0231(18) 0.0015(15) 0.0059(14) 0.0017(15)
C10 0.030(2) 0.026(2) 0.0223(18) -0.0059(16) 0.0036(15) 0.0036(16)
C11 0.035(2) 0.0165(19) 0.028(2) -0.0065(16) 0.0068(16) 0.0003(16)
C12 0.0239(18) 0.0157(19) 0.0258(18) -0.0013(15) 0.0057(14) -0.0010(14)
C13 0.0221(17) 0.0102(17) 0.0168(16) -0.0042(13) 0.0036(13) -0.0025(13)
C14 0.0200(17) 0.0140(18) 0.0224(17) -0.0028(14) 0.0069(13) -0.0015(13)
C15 0.0245(19) 0.018(2) 0.033(2) -0.0027(16) 0.0110(15) -0.0009(15)
C16 0.0210(19) 0.028(2) 0.039(2) -0.0037(18) 0.0106(16) 0.0013(16)
C17 0.028(2) 0.018(2) 0.0280(19) -0.0029(16) 0.0044(15) 0.0076(15)
C18 0.0275(19) 0.0128(18) 0.0189(17) -0.0030(14) 0.0054(13) 0.0035(14)
C19 0.0171(16) 0.0069(16) 0.0178(16) -0.0009(13) 0.0028(12) 0.0006(12)
C20 0.0182(16) 0.0061(16) 0.0211(16) 0.0011(13) 0.0067(13) 0.0013(12)
C21 0.0257(18) 0.0076(16) 0.0167(16) -0.0024(13) 0.0049(13) 0.0008(13)
C22 0.0202(17) 0.0080(16) 0.0240(17) -0.0020(14) -0.0013(13) 0.0015(13)
C23 0.0190(17) 0.0069(16) 0.0270(18) 0.0024(14) 0.0060(13) -0.0008(13)
C24 0.0193(16) 0.0056(16) 0.0214(16) 0.0000(13) 0.0070(13) 0.0002(12)
C25 0.0135(15) 0.0129(17) 0.0194(16) 0.0031(14) 0.0028(12) 0.0006(13)
C26 0.0211(17) 0.0094(17) 0.0256(18) -0.0009(14) 0.0102(14) 0.0002(13)
C27 0.038(2) 0.0158(19) 0.0252(19) 0.0072(15) 0.0093(16) 0.0011(16)
C28 0.043(2) 0.023(2) 0.0183(18) 0.0033(16) 0.0063(16) 0.0018(17)
C29 0.033(2) 0.016(2) 0.0243(18) -0.0002(15) 0.0080(15) -0.0006(15)
C30 0.0178(16) 0.0101(17) 0.0222(16) 0.0004(14) 0.0040(13) -0.0033(13)
C31 0.0207(17) 0.0108(17) 0.0165(15) 0.0005(13) 0.0067(12) -0.0016(13)
C32 0.0244(18) 0.0124(17) 0.0186(16) -0.0019(14) 0.0073(13) -0.0034(14)
C33 0.0284(19) 0.019(2) 0.0255(18) 0.0035(16) 0.0081(15) -0.0049(15)
C34 0.0204(18) 0.029(2) 0.030(2) 0.0050(17) 0.0087(15) -0.0057(16)
C35 0.0228(19) 0.025(2) 0.031(2) -0.0003(17) 0.0102(15) 0.0028(15)
C36 0.0231(18) 0.0125(18) 0.0232(17) -0.0019(14) 0.0094(14) -0.0007(13)
C37 0.0214(17) 0.0095(17) 0.0305(19) -0.0005(15) 0.0093(14) 0.0002(13)
C38 0.034(2) 0.0138(19) 0.034(2) 0.0036(16) 0.0067(16) -0.0008(15)
C39 0.033(2) 0.020(2) 0.035(2) 0.0006(17) -0.0021(16) 0.0023(16)
C40 0.033(2) 0.016(2) 0.0266(19) 0.0017(15) 0.0085(15) 0.0022(15)
C41 0.053(3) 0.021(2) 0.040(2) 0.0065(19) 0.010(2) 0.0147(19)
C42 0.062(3) 0.015(2) 0.040(2) -0.0019(18) 0.008(2) -0.0059(19)
C43 0.0248(19) 0.0157(19) 0.0295(19) -0.0036(15) 0.0090(15) 0.0040(14)
C44 0.036(2) 0.017(2) 0.050(3) -0.0085(19) 0.0022(18) -0.0007(16)
C45 0.033(2) 0.0120(19) 0.043(2) 0.0055(17) 0.0076(17) 0.0002(15)
C46 0.041(2) 0.016(2) 0.0274(19) 0.0031(16) 0.0126(16) 0.0004(16)
C47 0.045(3) 0.057(3) 0.053(3) 0.036(3) 0.004(2) 0.005(2)
C48 0.058(3) 0.019(2) 0.057(3) 0.001(2) 0.018(2) -0.003(2)
C49 0.0257(19) 0.0100(18) 0.041(2) 0.0001(16) 0.0146(16) 0.0017(14)
C50 0.043(2) 0.019(2) 0.042(2) -0.0028(19) 0.0092(19) 0.0107(18)
C51 0.038(2) 0.020(2) 0.051(3) -0.0116(19) 0.0048(19) -0.0008(17)
C52 0.029(2) 0.0120(18) 0.0300(19) 0.0017(15) 0.0104(15) 0.0000(14)
C53 0.049(3) 0.015(2) 0.032(2) 0.0009(17) 0.0112(18) 0.0025(17)
C54 0.031(2) 0.0150(19) 0.035(2) 0.0048(16) 0.0041(16) 0.0010(15)
C55 0.034(2) 0.0104(18) 0.0252(18) 0.0022(15) 0.0079(15) 0.0020(14)
C56 0.038(2) 0.016(2) 0.032(2) 0.0020(16) 0.0000(17) -0.0031(16)
C57 0.037(2) 0.014(2) 0.048(2) 0.0007(18) 0.0089(19) 0.0024(16)
C58 0.0273(19) 0.0096(17) 0.0230(17) -0.0002(14) 0.0088(14) 0.0007(13)
C59 0.029(2) 0.0183(19) 0.0283(19) 0.0027(16) 0.0072(15) 0.0062(15)
C60 0.031(2) 0.0151(19) 0.035(2) -0.0064(16) 0.0108(16) 0.0001(15)
C61 0.0242(18) 0.0162(19) 0.0283(19) -0.0001(16) 0.0016(14) -0.0025(14)
C62 0.0207(18) 0.0191(19) 0.0248(18) 0.0000(15) 0.0012(14) -0.0048(14)
C63 0.035(2) 0.017(2) 0.043(2) -0.0046(18) -0.0185(18) -0.0001(17)
C64 0.033(2) 0.017(2) 0.032(2) -0.0018(17) -0.0054(16) -0.0068(16)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_
_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 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.117