#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/25/4102539.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_4102539
loop_
_publ_author_name
'Igor L. Fedushkin'
'Alexander S. Nikipelov'
'Konstantin A. Lyssenko'
_publ_section_title
;
 Reversible Addition of Alkynes to Gallium Complex of Chelating Diamide
 Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7874
_journal_page_last               7875
_journal_paper_doi               10.1021/ja103467a
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         '(C88 H92 Ga2 N4), 1.075 (C4 H10 O2)'
_chemical_formula_sum            'C92.3 H102.75 Ga2 N4 O2.15'
_chemical_formula_weight         1441.98
_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                 108.121(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3786(19)
_cell_length_b                   26.579(3)
_cell_length_c                   17.903(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     7859.3(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73068
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3055
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         20873
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+5.9307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                16235
_reflns_number_total             20873
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja103467a_si_002.cif
_cod_data_source_block           phenylacethylene
_cod_original_cell_volume        7859.1(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C92.30 H102.75 Ga2 N4 O2.15'
_cod_database_code               4102539
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 0.153953(11) 0.145952(7) 0.315865(11) 0.01247(5) Uani 1 1 d . . .
Ga2 Ga 0.225082(11) 0.155929(7) 0.221048(11) 0.01183(5) Uani 1 1 d . . .
N1 N 0.06519(8) 0.18440(6) 0.32924(8) 0.0129(3) Uani 1 1 d . . .
N2 N 0.06562(9) 0.08561(6) 0.29710(8) 0.0138(3) Uani 1 1 d . . .
N3 N 0.30868(8) 0.20472(5) 0.23498(8) 0.0120(3) Uani 1 1 d . . .
N4 N 0.33214(8) 0.10399(6) 0.23620(8) 0.0128(3) Uani 1 1 d . . .
C1 C 0.04435(10) 0.14990(7) 0.38462(9) 0.0124(3) Uani 1 1 d . . .
C2 C 0.01989(10) 0.10054(7) 0.33660(9) 0.0129(3) Uani 1 1 d . . .
C3 C -0.05741(10) 0.08246(7) 0.34304(10) 0.0157(3) Uani 1 1 d . . .
C4 C -0.08528(10) 0.12077(7) 0.38288(10) 0.0154(3) Uani 1 1 d . . .
C5 C -0.03014(10) 0.16125(7) 0.40773(10) 0.0140(3) Uani 1 1 d . . .
C6 C -0.05065(11) 0.20018(7) 0.44741(10) 0.0181(4) Uani 1 1 d . . .
H6A H -0.0146 0.2276 0.4655 0.022 Uiso 1 1 calc R . .
C7 C -0.12695(12) 0.19910(8) 0.46137(11) 0.0223(4) Uani 1 1 d . . .
H7A H -0.1415 0.2265 0.4883 0.027 Uiso 1 1 calc R . .
C8 C -0.17999(11) 0.15987(8) 0.43723(11) 0.0235(4) Uani 1 1 d . . .
H8A H -0.2303 0.1604 0.4477 0.028 Uiso 1 1 calc R . .
C9 C -0.16029(11) 0.11845(8) 0.39672(10) 0.0200(4) Uani 1 1 d . . .
C10 C -0.20741(11) 0.07491(9) 0.36863(11) 0.0259(4) Uani 1 1 d . . .
H10A H -0.2587 0.0715 0.3765 0.031 Uiso 1 1 calc R . .
C11 C -0.18008(12) 0.03746(9) 0.33012(12) 0.0269(5) Uani 1 1 d . . .
H11A H -0.2132 0.0087 0.3122 0.032 Uiso 1 1 calc R . .
C12 C -0.10480(11) 0.04040(8) 0.31640(11) 0.0202(4) Uani 1 1 d . . .
H12A H -0.0870 0.0142 0.2896 0.024 Uiso 1 1 calc R . .
C13 C 0.05084(11) 0.03795(7) 0.25646(10) 0.0166(3) Uani 1 1 d . . .
C14 C 0.09152(12) -0.00451(7) 0.29670(11) 0.0203(4) Uani 1 1 d . . .
C15 C 0.07319(13) -0.05109(8) 0.26015(13) 0.0266(4) Uani 1 1 d . . .
H15A H 0.0995 -0.0804 0.2865 0.032 Uiso 1 1 calc R . .
C16 C 0.01749(14) -0.05560(8) 0.18615(13) 0.0300(5) Uani 1 1 d . . .
H16A H 0.0043 -0.0879 0.1629 0.036 Uiso 1 1 calc R . .
C17 C -0.01884(13) -0.01328(8) 0.14617(12) 0.0267(4) Uani 1 1 d . . .
H17A H -0.0558 -0.0167 0.0947 0.032 Uiso 1 1 calc R . .
C18 C -0.00264(11) 0.03468(8) 0.17968(11) 0.0207(4) Uani 1 1 d . . .
C19 C -0.04318(12) 0.08031(8) 0.13300(11) 0.0249(4) Uani 1 1 d . . .
H19A H -0.0265 0.1106 0.1674 0.030 Uiso 1 1 calc R . .
C20 C -0.01495(15) 0.08770(10) 0.06073(13) 0.0350(5) Uani 1 1 d . . .
H20A H 0.0442 0.0904 0.0774 0.053 Uiso 1 1 calc R . .
H20B H -0.0389 0.1186 0.0333 0.053 Uiso 1 1 calc R . .
H20C H -0.0321 0.0589 0.0253 0.053 Uiso 1 1 calc R . .
C21 C -0.13580(13) 0.07623(10) 0.10869(13) 0.0336(5) Uani 1 1 d . . .
H21A H -0.1527 0.0718 0.1556 0.050 Uiso 1 1 calc R . .
H21B H -0.1537 0.0473 0.0736 0.050 Uiso 1 1 calc R . .
H21C H -0.1601 0.1070 0.0813 0.050 Uiso 1 1 calc R . .
C22 C 0.15222(12) 0.00030(8) 0.37834(12) 0.0235(4) Uani 1 1 d . . .
H22A H 0.1697 0.0363 0.3856 0.028 Uiso 1 1 calc R . .
C23 C 0.22776(14) -0.03141(9) 0.38848(16) 0.0377(6) Uani 1 1 d . . .
H23A H 0.2519 -0.0226 0.3475 0.057 Uiso 1 1 calc R . .
H23B H 0.2131 -0.0671 0.3842 0.057 Uiso 1 1 calc R . .
H23C H 0.2669 -0.0249 0.4403 0.057 Uiso 1 1 calc R . .
C24 C 0.11388(15) -0.01216(12) 0.44188(14) 0.0461(7) Uani 1 1 d . . .
H24A H 0.0657 0.0088 0.4348 0.069 Uiso 1 1 calc R . .
H24B H 0.1529 -0.0056 0.4937 0.069 Uiso 1 1 calc R . .
H24C H 0.0983 -0.0477 0.4381 0.069 Uiso 1 1 calc R . .
C25 C 0.03903(10) 0.23544(7) 0.31991(10) 0.0139(3) Uani 1 1 d . . .
C26 C 0.08285(11) 0.27434(7) 0.36839(10) 0.0180(4) Uani 1 1 d . . .
C27 C 0.06125(13) 0.32431(8) 0.34955(12) 0.0243(4) Uani 1 1 d . . .
H27A H 0.0921 0.3504 0.3813 0.029 Uiso 1 1 calc R . .
C28 C -0.00438(13) 0.33654(8) 0.28545(13) 0.0280(5) Uani 1 1 d . . .
H28A H -0.0171 0.3708 0.2719 0.034 Uiso 1 1 calc R . .
C29 C -0.05106(12) 0.29871(8) 0.24144(12) 0.0242(4) Uani 1 1 d . . .
H29A H -0.0979 0.3072 0.1992 0.029 Uiso 1 1 calc R . .
C30 C -0.03108(11) 0.24805(7) 0.25750(10) 0.0175(4) Uani 1 1 d . . .
C31 C -0.08490(11) 0.20820(8) 0.20734(10) 0.0193(4) Uani 1 1 d . . .
H31A H -0.0608 0.1746 0.2265 0.023 Uiso 1 1 calc R . .
C32 C -0.08803(13) 0.21332(9) 0.12139(11) 0.0277(4) Uani 1 1 d . . .
H32A H -0.0329 0.2120 0.1178 0.042 Uiso 1 1 calc R . .
H32B H -0.1130 0.2456 0.1006 0.042 Uiso 1 1 calc R . .
H32C H -0.1202 0.1857 0.0907 0.042 Uiso 1 1 calc R . .
C33 C -0.16994(12) 0.20971(9) 0.21517(13) 0.0299(5) Uani 1 1 d . . .
H33A H -0.1665 0.2060 0.2706 0.045 Uiso 1 1 calc R . .
H33B H -0.2023 0.1821 0.1847 0.045 Uiso 1 1 calc R . .
H33C H -0.1956 0.2419 0.1953 0.045 Uiso 1 1 calc R . .
C34 C 0.15343(12) 0.26265(8) 0.44039(11) 0.0223(4) Uani 1 1 d . . .
H34A H 0.1458 0.2275 0.4568 0.027 Uiso 1 1 calc R . .
C35 C 0.23248(13) 0.26382(10) 0.42213(13) 0.0364(5) Uani 1 1 d . . .
H35A H 0.2291 0.2413 0.3779 0.055 Uiso 1 1 calc R . .
H35B H 0.2764 0.2527 0.4683 0.055 Uiso 1 1 calc R . .
H35C H 0.2433 0.2982 0.4084 0.055 Uiso 1 1 calc R . .
C36 C 0.15689(15) 0.29723(10) 0.50986(13) 0.0371(6) Uani 1 1 d . . .
H36A H 0.1054 0.2954 0.5214 0.056 Uiso 1 1 calc R . .
H36B H 0.1664 0.3319 0.4965 0.056 Uiso 1 1 calc R . .
H36C H 0.2011 0.2865 0.5561 0.056 Uiso 1 1 calc R . .
C37 C 0.18887(10) 0.13160(7) 0.43055(10) 0.0154(3) Uani 1 1 d . . .
H37A H 0.2419 0.1229 0.4626 0.018 Uiso 1 1 calc R . .
C38 C 0.12327(10) 0.13663(7) 0.45378(10) 0.0136(3) Uani 1 1 d . . .
C39 C 0.12416(11) 0.12970(7) 0.53618(10) 0.0158(3) Uani 1 1 d . . .
C40 C 0.18585(12) 0.15269(8) 0.59601(11) 0.0218(4) Uani 1 1 d . . .
H40A H 0.2237 0.1738 0.5826 0.026 Uiso 1 1 calc R . .
C41 C 0.19272(13) 0.14531(9) 0.67428(12) 0.0292(5) Uani 1 1 d . . .
H41A H 0.2351 0.1613 0.7140 0.035 Uiso 1 1 calc R . .
C42 C 0.13813(14) 0.11481(8) 0.69480(12) 0.0293(5) Uani 1 1 d . . .
H42A H 0.1431 0.1095 0.7486 0.035 Uiso 1 1 calc R . .
C43 C 0.07629(13) 0.09215(8) 0.63667(11) 0.0251(4) Uani 1 1 d . . .
H43A H 0.0384 0.0714 0.6506 0.030 Uiso 1 1 calc R . .
C44 C 0.06903(12) 0.09948(7) 0.55795(11) 0.0209(4) Uani 1 1 d . . .
H44A H 0.0261 0.0838 0.5185 0.025 Uiso 1 1 calc R . .
C45 C 0.34756(10) 0.18471(6) 0.17938(9) 0.0116(3) Uani 1 1 d . . .
C46 C 0.37985(10) 0.13199(7) 0.21243(9) 0.0121(3) Uani 1 1 d . . .
C47 C 0.46453(10) 0.12715(7) 0.21365(10) 0.0150(3) Uani 1 1 d . . .
C48 C 0.48751(10) 0.17589(7) 0.19566(10) 0.0148(3) Uani 1 1 d . . .
C49 C 0.42352(10) 0.21087(7) 0.17577(10) 0.0133(3) Uani 1 1 d . . .
C50 C 0.43829(11) 0.25887(7) 0.15638(10) 0.0172(4) Uani 1 1 d . . .
H50A H 0.3961 0.2832 0.1428 0.021 Uiso 1 1 calc R . .
C51 C 0.51768(12) 0.27181(8) 0.15686(11) 0.0218(4) Uani 1 1 d . . .
H51A H 0.5280 0.3051 0.1433 0.026 Uiso 1 1 calc R . .
C52 C 0.57992(11) 0.23769(8) 0.17629(11) 0.0236(4) Uani 1 1 d . . .
H52A H 0.6324 0.2477 0.1763 0.028 Uiso 1 1 calc R . .
C53 C 0.56658(11) 0.18766(8) 0.19640(11) 0.0195(4) Uani 1 1 d . . .
C54 C 0.62320(11) 0.14761(9) 0.21576(12) 0.0258(4) Uani 1 1 d . . .
H54A H 0.6779 0.1537 0.2186 0.031 Uiso 1 1 calc R . .
C55 C 0.60017(12) 0.10011(8) 0.23053(12) 0.0257(4) Uani 1 1 d . . .
H55A H 0.6393 0.0739 0.2418 0.031 Uiso 1 1 calc R . .
C56 C 0.52049(11) 0.08885(8) 0.22956(11) 0.0200(4) Uani 1 1 d . . .
H56A H 0.5059 0.0557 0.2396 0.024 Uiso 1 1 calc R . .
C57 C 0.35392(11) 0.05265(7) 0.25984(11) 0.0163(3) Uani 1 1 d . . .
C58 C 0.31999(12) 0.01484(7) 0.20460(11) 0.0216(4) Uani 1 1 d . . .
C59 C 0.34326(13) -0.03469(8) 0.22424(13) 0.0274(4) Uani 1 1 d . . .
H59A H 0.3217 -0.0607 0.1872 0.033 Uiso 1 1 calc R . .
C60 C 0.39715(13) -0.04679(8) 0.29654(14) 0.0282(5) Uani 1 1 d . . .
H60A H 0.4135 -0.0807 0.3086 0.034 Uiso 1 1 calc R . .
C61 C 0.42710(12) -0.00938(8) 0.35116(13) 0.0272(4) Uani 1 1 d . . .
H61A H 0.4629 -0.0181 0.4014 0.033 Uiso 1 1 calc R . .
C62 C 0.40617(11) 0.04105(7) 0.33462(11) 0.0208(4) Uani 1 1 d . . .
C63 C 0.43758(13) 0.08072(8) 0.39770(12) 0.0276(5) Uani 1 1 d . . .
H63A H 0.4207 0.1144 0.3733 0.033 Uiso 1 1 calc R . .
C64 C 0.39894(14) 0.07331(9) 0.46254(13) 0.0338(5) Uani 1 1 d . . .
H64A H 0.3399 0.0742 0.4398 0.051 Uiso 1 1 calc R . .
H64B H 0.4165 0.1003 0.5015 0.051 Uiso 1 1 calc R . .
H64C H 0.4156 0.0407 0.4881 0.051 Uiso 1 1 calc R . .
C65 C 0.53024(14) 0.08030(10) 0.43179(13) 0.0369(6) Uani 1 1 d . . .
H65A H 0.5540 0.0855 0.3894 0.055 Uiso 1 1 calc R . .
H65B H 0.5481 0.0478 0.4572 0.055 Uiso 1 1 calc R . .
H65C H 0.5478 0.1073 0.4706 0.055 Uiso 1 1 calc R . .
C66 C 0.26050(16) 0.02786(8) 0.12501(12) 0.0340(5) Uani 1 1 d . . .
H66A H 0.2426 0.0633 0.1282 0.041 Uiso 1 1 calc R . .
C67 C 0.18495(16) -0.00492(11) 0.10381(15) 0.0435(6) Uani 1 1 d . . .
H67A H 0.1599 -0.0030 0.1458 0.065 Uiso 1 1 calc R . .
H67B H 0.1998 -0.0399 0.0975 0.065 Uiso 1 1 calc R . .
H67C H 0.1465 0.0070 0.0545 0.065 Uiso 1 1 calc R . .
C68 C 0.2993(2) 0.02624(18) 0.06152(17) 0.0852(14) Uani 1 1 d . . .
H68A H 0.3473 0.0479 0.0759 0.128 Uiso 1 1 calc R . .
H68B H 0.2608 0.0381 0.0122 0.128 Uiso 1 1 calc R . .
H68C H 0.3154 -0.0084 0.0548 0.128 Uiso 1 1 calc R . .
C69 C 0.32204(10) 0.25492(7) 0.26329(10) 0.0138(3) Uani 1 1 d . . .
C70 C 0.26918(11) 0.29425(7) 0.22655(10) 0.0163(3) Uani 1 1 d . . .
C71 C 0.28030(12) 0.34213(7) 0.26013(12) 0.0230(4) Uani 1 1 d . . .
H71A H 0.2439 0.3684 0.2363 0.028 Uiso 1 1 calc R . .
C72 C 0.34359(13) 0.35192(8) 0.32765(13) 0.0267(4) Uani 1 1 d . . .
H72A H 0.3500 0.3845 0.3504 0.032 Uiso 1 1 calc R . .
C73 C 0.39744(12) 0.31408(8) 0.36179(12) 0.0241(4) Uani 1 1 d . . .
H73A H 0.4417 0.3212 0.4074 0.029 Uiso 1 1 calc R . .
C74 C 0.38815(11) 0.26559(7) 0.33069(10) 0.0170(4) Uani 1 1 d . . .
C75 C 0.44817(11) 0.22530(8) 0.37097(11) 0.0199(4) Uani 1 1 d . . .
H75A H 0.4365 0.1947 0.3368 0.024 Uiso 1 1 calc R . .
C76 C 0.43784(14) 0.21099(9) 0.45010(12) 0.0295(5) Uani 1 1 d . . .
H76A H 0.4769 0.1847 0.4749 0.044 Uiso 1 1 calc R . .
H76B H 0.3827 0.1985 0.4417 0.044 Uiso 1 1 calc R . .
H76C H 0.4473 0.2406 0.4843 0.044 Uiso 1 1 calc R . .
C77 C 0.53560(12) 0.24109(10) 0.38165(14) 0.0328(5) Uani 1 1 d . . .
H77A H 0.5724 0.2140 0.4077 0.049 Uiso 1 1 calc R . .
H77B H 0.5483 0.2716 0.4139 0.049 Uiso 1 1 calc R . .
H77C H 0.5421 0.2478 0.3301 0.049 Uiso 1 1 calc R . .
C78 C 0.20051(11) 0.28558(7) 0.15114(11) 0.0202(4) Uani 1 1 d . . .
H78A H 0.2108 0.2528 0.1284 0.024 Uiso 1 1 calc R . .
C79 C 0.12023(14) 0.28164(13) 0.16550(15) 0.0492(7) Uani 1 1 d . . .
H79A H 0.1228 0.2552 0.2044 0.074 Uiso 1 1 calc R . .
H79B H 0.0782 0.2733 0.1162 0.074 Uiso 1 1 calc R . .
H79C H 0.1072 0.3139 0.1853 0.074 Uiso 1 1 calc R . .
C80 C 0.19666(15) 0.32671(11) 0.08996(14) 0.0422(6) Uani 1 1 d . . .
H80A H 0.1517 0.3197 0.0422 0.063 Uiso 1 1 calc R . .
H80B H 0.2476 0.3272 0.0773 0.063 Uiso 1 1 calc R . .
H80C H 0.1882 0.3595 0.1113 0.063 Uiso 1 1 calc R . .
C81 C 0.21142(10) 0.15575(7) 0.10690(10) 0.0138(3) Uani 1 1 d . . .
H81A H 0.1645 0.1457 0.0659 0.017 Uiso 1 1 calc R . .
C82 C 0.28100(10) 0.17258(6) 0.09874(10) 0.0123(3) Uani 1 1 d . . .
C83 C 0.29755(10) 0.17643(7) 0.02249(10) 0.0152(3) Uani 1 1 d . . .
C84 C 0.23763(11) 0.19610(8) -0.04233(10) 0.0200(4) Uani 1 1 d . . .
H84A H 0.1877 0.2069 -0.0364 0.024 Uiso 1 1 calc R . .
C85 C 0.24972(12) 0.20012(9) -0.11509(11) 0.0269(4) Uani 1 1 d . . .
H85A H 0.2079 0.2131 -0.1587 0.032 Uiso 1 1 calc R . .
C86 C 0.32246(13) 0.18534(9) -0.12422(11) 0.0273(5) Uani 1 1 d . . .
H86A H 0.3314 0.1890 -0.1737 0.033 Uiso 1 1 calc R . .
C87 C 0.38227(12) 0.16522(8) -0.06117(11) 0.0245(4) Uani 1 1 d . . .
H87A H 0.4320 0.1546 -0.0676 0.029 Uiso 1 1 calc R . .
C88 C 0.36998(11) 0.16048(7) 0.01153(10) 0.0190(4) Uani 1 1 d . . .
H88A H 0.4112 0.1462 0.0543 0.023 Uiso 1 1 calc R . .
C1S C 0.5676(3) 0.05421(19) 0.0482(2) 0.0741(14) Uani 0.76 1 d PD A 1
H1SA H 0.5250 0.0797 0.0404 0.111 Uiso 0.76 1 calc PR A 1
H1SB H 0.5617 0.0370 -0.0016 0.111 Uiso 0.76 1 calc PR A 1
H1SC H 0.6207 0.0705 0.0667 0.111 Uiso 0.76 1 calc PR A 1
O1S O 0.56069(17) 0.01887(11) 0.10481(16) 0.0569(7) Uani 0.76 1 d PD A 1
C2S C 0.6258(3) -0.01437(17) 0.1258(3) 0.0565(10) Uani 0.76 1 d PD A 1
H2SA H 0.6772 0.0048 0.1409 0.068 Uiso 0.76 1 calc PR A 1
H2SB H 0.6245 -0.0358 0.0801 0.068 Uiso 0.76 1 calc PR A 1
C3S C 0.6224(3) -0.04684(14) 0.1929(3) 0.0526(10) Uani 0.76 1 d P A 1
H3SA H 0.5678 -0.0618 0.1811 0.063 Uiso 0.76 1 calc PR A 1
H3SB H 0.6621 -0.0746 0.2002 0.063 Uiso 0.76 1 calc PR A 1
O2S O 0.64037(13) -0.01762(9) 0.26339(14) 0.0399(5) Uani 0.76 1 d P A 1
C4S C 0.6388(2) -0.04540(14) 0.3302(3) 0.0452(9) Uani 0.76 1 d P A 1
H4SA H 0.6511 -0.0230 0.3759 0.068 Uiso 0.76 1 calc PR A 1
H4SB H 0.6793 -0.0723 0.3402 0.068 Uiso 0.76 1 calc PR A 1
H4SC H 0.5849 -0.0601 0.3209 0.068 Uiso 0.76 1 calc PR A 1
O2S' O 0.6458(5) -0.0131(3) 0.3406(5) 0.0443(18) Uiso 0.24 1 d P B 2
O1S' O 0.6613(5) -0.0191(4) 0.1843(5) 0.053(2) Uiso 0.24 1 d P B 2
C2S' C 0.6593(6) -0.0594(4) 0.2285(6) 0.032(2) Uiso 0.24 1 d P B 2
H2SC H 0.7150 -0.0693 0.2596 0.039 Uiso 0.24 1 calc PR B 2
H2SD H 0.6335 -0.0881 0.1947 0.039 Uiso 0.24 1 calc PR B 2
C3S' C 0.6125(8) -0.0456(5) 0.2808(8) 0.046(3) Uiso 0.24 1 d P B 2
H3SC H 0.5607 -0.0310 0.2480 0.055 Uiso 0.24 1 calc PR B 2
H3SD H 0.5994 -0.0770 0.3040 0.055 Uiso 0.24 1 calc PR B 2
C4S' C 0.7005(7) -0.0352(5) 0.4069(7) 0.048(3) Uiso 0.24 1 d P B 2
H4SD H 0.7163 -0.0105 0.4497 0.071 Uiso 0.24 1 calc PR B 2
H4SE H 0.7486 -0.0464 0.3941 0.071 Uiso 0.24 1 calc PR B 2
H4SF H 0.6748 -0.0642 0.4234 0.071 Uiso 0.24 1 calc PR B 2
C1S' C 0.7114(9) -0.0290(6) 0.1351(8) 0.062(3) Uiso 0.24 1 d P B 2
H1SD H 0.7130 0.0009 0.1036 0.094 Uiso 0.24 1 calc PR B 2
H1SE H 0.6888 -0.0573 0.1000 0.094 Uiso 0.24 1 calc PR B 2
H1SF H 0.7663 -0.0374 0.1681 0.094 Uiso 0.24 1 calc PR B 2
C6S C 0.6057(10) 0.0615(7) -0.0178(11) 0.046(4) Uiso 0.15 1 d PD C 3
H6SA H 0.6113 0.0943 -0.0406 0.068 Uiso 0.15 1 calc PR C 3
H6SB H 0.6493 0.0392 -0.0213 0.068 Uiso 0.15 1 calc PR C 3
H6SC H 0.6090 0.0659 0.0375 0.068 Uiso 0.15 1 calc PR C 3
O3S O 0.5324(11) 0.0408(7) -0.0582(11) 0.096(6) Uiso 0.15 1 d PD C 3
C7S C 0.5171(10) -0.0029(6) -0.0276(10) 0.039(4) Uiso 0.15 1 d PD . 3
H7SA H 0.5686 -0.0214 -0.0055 0.047 Uiso 0.15 1 calc PR . 3
H7SB H 0.4813 -0.0237 -0.0703 0.047 Uiso 0.15 1 calc PR . 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
N1 Ga1 C37 88.42(7) . .
N1 Ga1 N2 81.73(6) . .
C37 Ga1 N2 89.55(6) . .
N1 Ga1 Ga2 129.53(4) . .
C37 Ga1 Ga2 133.71(5) . .
N2 Ga1 Ga2 117.76(4) . .
N3 Ga2 C81 88.77(6) . .
N3 Ga2 N4 80.48(6) . .
C81 Ga2 N4 87.28(6) . .
N3 Ga2 Ga1 121.40(4) . .
C81 Ga2 Ga1 143.53(5) . .
N4 Ga2 Ga1 115.58(4) . .
C25 N1 C1 122.32(13) . .
C25 N1 Ga1 136.84(11) . .
C1 N1 Ga1 97.31(10) . .
C2 N2 C13 120.44(15) . .
C2 N2 Ga1 102.47(11) . .
C13 N2 Ga1 137.07(11) . .
C69 N3 C45 121.63(13) . .
C69 N3 Ga2 136.01(11) . .
C45 N3 Ga2 99.09(10) . .
C46 N4 C57 120.56(15) . .
C46 N4 Ga2 101.46(11) . .
C57 N4 Ga2 137.91(11) . .
N1 C1 C5 118.12(14) . .
N1 C1 C2 103.59(13) . .
C5 C1 C2 102.13(13) . .
N1 C1 C38 109.36(13) . .
C5 C1 C38 116.18(13) . .
C2 C1 C38 105.50(13) . .
N2 C2 C3 133.16(17) . .
N2 C2 C1 117.21(15) . .
C3 C2 C1 109.48(14) . .
C12 C3 C4 119.75(16) . .
C12 C3 C2 134.49(17) . .
C4 C3 C2 105.67(15) . .
C9 C4 C3 122.77(17) . .
C9 C4 C5 123.58(17) . .
C3 C4 C5 113.65(15) . .
C6 C5 C4 118.60(16) . .
C6 C5 C1 132.90(17) . .
C4 C5 C1 108.46(15) . .
C5 C6 C7 118.99(18) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C8 C7 C6 122.15(18) . .
C8 C7 H7A 118.9 . .
C6 C7 H7A 118.9 . .
C7 C8 C9 120.44(17) . .
C7 C8 H8A 119.8 . .
C9 C8 H8A 119.8 . .
C4 C9 C10 116.10(18) . .
C4 C9 C8 116.23(18) . .
C10 C9 C8 127.67(17) . .
C11 C10 C9 121.14(17) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
C10 C11 C12 122.13(19) . .
C10 C11 H11A 118.9 . .
C12 C11 H11A 118.9 . .
C3 C12 C11 118.12(18) . .
C3 C12 H12A 120.9 . .
C11 C12 H12A 120.9 . .
C18 C13 C14 121.81(17) . .
C18 C13 N2 120.54(17) . .
C14 C13 N2 117.64(16) . .
C15 C14 C13 117.94(18) . .
C15 C14 C22 121.12(18) . .
C13 C14 C22 120.92(17) . .
C16 C15 C14 121.2(2) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C17 C16 C15 119.93(19) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 121.52(19) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C17 C18 C13 117.40(19) . .
C17 C18 C19 119.68(17) . .
C13 C18 C19 122.92(17) . .
C18 C19 C20 110.62(18) . .
C18 C19 C21 111.49(18) . .
C20 C19 C21 110.64(17) . .
C18 C19 H19A 108.0 . .
C20 C19 H19A 108.0 . .
C21 C19 H19A 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C14 C22 C23 112.54(18) . .
C14 C22 C24 111.48(18) . .
C23 C22 C24 110.60(19) . .
C14 C22 H22A 107.3 . .
C23 C22 H22A 107.3 . .
C24 C22 H22A 107.3 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C30 118.69(17) . .
C26 C25 N1 122.30(15) . .
C30 C25 N1 118.94(16) . .
C27 C26 C25 119.77(17) . .
C27 C26 C34 119.29(18) . .
C25 C26 C34 120.94(17) . .
C28 C27 C26 121.1(2) . .
C28 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
C29 C28 C27 119.41(19) . .
C29 C28 H28A 120.3 . .
C27 C28 H28A 120.3 . .
C28 C29 C30 121.45(19) . .
C28 C29 H29A 119.3 . .
C30 C29 H29A 119.3 . .
C29 C30 C25 119.27(18) . .
C29 C30 C31 119.01(17) . .
C25 C30 C31 121.72(17) . .
C30 C31 C33 111.40(17) . .
C30 C31 C32 110.95(16) . .
C33 C31 C32 110.94(15) . .
C30 C31 H31A 107.8 . .
C33 C31 H31A 107.8 . .
C32 C31 H31A 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C26 111.33(16) . .
C35 C34 C36 110.79(18) . .
C26 C34 C36 112.70(18) . .
C35 C34 H34A 107.2 . .
C26 C34 H34A 107.2 . .
C36 C34 H34A 107.2 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 Ga1 106.64(12) . .
C38 C37 H37A 126.7 . .
Ga1 C37 H37A 126.7 . .
C37 C38 C39 123.48(15) . .
C37 C38 C1 113.34(14) . .
C39 C38 C1 123.17(14) . .
C44 C39 C40 117.84(17) . .
C44 C39 C38 123.65(16) . .
C40 C39 C38 118.44(17) . .
C41 C40 C39 121.21(19) . .
C41 C40 H40A 119.4 . .
C39 C40 H40A 119.4 . .
C40 C41 C42 120.2(2) . .
C40 C41 H41A 119.9 . .
C42 C41 H41A 119.9 . .
C43 C42 C41 119.57(18) . .
C43 C42 H42A 120.2 . .
C41 C42 H42A 120.2 . .
C42 C43 C44 120.5(2) . .
C42 C43 H43A 119.7 . .
C44 C43 H43A 119.7 . .
C43 C44 C39 120.70(19) . .
C43 C44 H44A 119.7 . .
C39 C44 H44A 119.7 . .
N3 C45 C49 117.10(14) . .
N3 C45 C46 104.85(13) . .
C49 C45 C46 102.36(13) . .
N3 C45 C82 109.51(13) . .
C49 C45 C82 117.18(13) . .
C46 C45 C82 103.82(13) . .
N4 C46 C47 133.81(16) . .
N4 C46 C45 117.07(14) . .
C47 C46 C45 108.97(14) . .
C56 C47 C48 119.40(16) . .
C56 C47 C46 135.06(17) . .
C48 C47 C46 105.50(15) . .
C53 C48 C49 123.26(17) . .
C53 C48 C47 122.92(17) . .
C49 C48 C47 113.81(15) . .
C50 C49 C48 118.99(16) . .
C50 C49 C45 132.50(16) . .
C48 C49 C45 108.49(15) . .
C49 C50 C51 118.91(17) . .
C49 C50 H50A 120.5 . .
C51 C50 H50A 120.5 . .
C52 C51 C50 122.01(18) . .
C52 C51 H51A 119.0 . .
C50 C51 H51A 119.0 . .
C51 C52 C53 120.47(17) . .
C51 C52 H52A 119.8 . .
C53 C52 H52A 119.8 . .
C48 C53 C52 116.36(17) . .
C48 C53 C54 115.94(18) . .
C52 C53 C54 127.69(17) . .
C55 C54 C53 121.00(17) . .
C55 C54 H54A 119.5 . .
C53 C54 H54A 119.5 . .
C54 C55 C56 122.39(18) . .
C54 C55 H55A 118.8 . .
C56 C55 H55A 118.8 . .
C47 C56 C55 118.26(18) . .
C47 C56 H56A 120.9 . .
C55 C56 H56A 120.9 . .
C62 C57 C58 121.44(17) . .
C62 C57 N4 121.46(16) . .
C58 C57 N4 117.10(16) . .
C59 C58 C57 118.31(18) . .
C59 C58 C66 120.89(18) . .
C57 C58 C66 120.80(17) . .
C60 C59 C58 121.2(2) . .
C60 C59 H59A 119.4 . .
C58 C59 H59A 119.4 . .
C61 C60 C59 119.61(19) . .
C61 C60 H60A 120.2 . .
C59 C60 H60A 120.2 . .
C60 C61 C62 121.74(19) . .
C60 C61 H61A 119.1 . .
C62 C61 H61A 119.1 . .
C61 C62 C57 117.61(19) . .
C61 C62 C63 119.96(18) . .
C57 C62 C63 122.39(17) . .
C62 C63 C64 109.61(18) . .
C62 C63 C65 112.41(19) . .
C64 C63 C65 110.65(17) . .
C62 C63 H63A 108.0 . .
C64 C63 H63A 108.0 . .
C65 C63 H63A 108.0 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C68 C66 C58 111.8(2) . .
C68 C66 C67 110.7(2) . .
C58 C66 C67 112.73(18) . .
C68 C66 H66A 107.1 . .
C58 C66 H66A 107.1 . .
C67 C66 H66A 107.1 . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C66 C68 H68A 109.5 . .
C66 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C66 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C74 C69 C70 119.21(16) . .
C74 C69 N3 119.52(16) . .
C70 C69 N3 121.25(15) . .
C71 C70 C69 119.46(17) . .
C71 C70 C78 119.18(17) . .
C69 C70 C78 121.36(16) . .
C72 C71 C70 120.96(19) . .
C72 C71 H71A 119.5 . .
C70 C71 H71A 119.5 . .
C73 C72 C71 119.69(19) . .
C73 C72 H72A 120.2 . .
C71 C72 H72A 120.2 . .
C72 C73 C74 121.25(18) . .
C72 C73 H73A 119.4 . .
C74 C73 H73A 119.4 . .
C73 C74 C69 119.31(18) . .
C73 C74 C75 119.17(16) . .
C69 C74 C75 121.50(16) . .
C74 C75 C76 110.82(16) . .
C74 C75 C77 112.10(17) . .
C76 C75 C77 110.52(16) . .
C74 C75 H75A 107.7 . .
C76 C75 H75A 107.7 . .
C77 C75 H75A 107.7 . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C75 C77 H77A 109.5 . .
C75 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C75 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C79 C78 C70 112.01(17) . .
C79 C78 C80 109.64(19) . .
C70 C78 C80 112.03(17) . .
C79 C78 H78A 107.7 . .
C70 C78 H78A 107.7 . .
C80 C78 H78A 107.6 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 Ga2 106.80(12) . .
C82 C81 H81A 126.6 . .
Ga2 C81 H81A 126.6 . .
C81 C82 C83 124.30(15) . .
C81 C82 C45 113.48(14) . .
C83 C82 C45 122.09(14) . .
C84 C83 C88 117.87(16) . .
C84 C83 C82 118.84(16) . .
C88 C83 C82 123.28(16) . .
C85 C84 C83 121.17(18) . .
C85 C84 H84A 119.4 . .
C83 C84 H84A 119.4 . .
C86 C85 C84 120.05(18) . .
C86 C85 H85A 120.0 . .
C84 C85 H85A 120.0 . .
C85 C86 C87 119.80(18) . .
C85 C86 H86A 120.1 . .
C87 C86 H86A 120.1 . .
C86 C87 C88 120.30(19) . .
C86 C87 H87A 119.8 . .
C88 C87 H87A 119.8 . .
C87 C88 C83 120.77(18) . .
C87 C88 H88A 119.6 . .
C83 C88 H88A 119.6 . .
C2S O1S C1S 111.8(3) . .
O1S C2S C3S 110.5(3) . .
O1S C2S H2SA 109.5 . .
C3S C2S H2SA 109.5 . .
O1S C2S H2SB 109.5 . .
C3S C2S H2SB 109.5 . .
H2SA C2S H2SB 108.1 . .
O2S C3S C2S 110.1(3) . .
O2S C3S H3SA 109.6 . .
C2S C3S H3SA 109.6 . .
O2S C3S H3SB 109.6 . .
C2S C3S H3SB 109.6 . .
H3SA C3S H3SB 108.2 . .
C4S O2S C3S 114.0(3) . .
C4S' O2S' C3S' 114.4(10) . .
C2S' O1S' C1S' 110.2(10) . .
O1S' C2S' C3S' 107.3(10) . .
O1S' C2S' H2SC 110.2 . .
C3S' C2S' H2SC 110.2 . .
O1S' C2S' H2SD 110.3 . .
C3S' C2S' H2SD 110.3 . .
H2SC C2S' H2SD 108.5 . .
O2S' C3S' C2S' 118.6(11) . .
O2S' C3S' H3SC 107.7 . .
C2S' C3S' H3SC 107.7 . .
O2S' C3S' H3SD 107.7 . .
C2S' C3S' H3SD 107.6 . .
H3SC C3S' H3SD 107.1 . .
O2S' C4S' H4SD 109.5 . .
O2S' C4S' H4SE 109.5 . .
H4SD C4S' H4SE 109.5 . .
O2S' C4S' H4SF 109.5 . .
H4SD C4S' H4SF 109.5 . .
H4SE C4S' H4SF 109.5 . .
O1S' C1S' H1SD 109.5 . .
O1S' C1S' H1SE 109.5 . .
H1SD C1S' H1SE 109.5 . .
O1S' C1S' H1SF 109.5 . .
H1SD C1S' H1SF 109.5 . .
H1SE C1S' H1SF 109.5 . .
O3S C6S H6SA 109.4 . .
O3S C6S H6SB 109.4 . .
H6SA C6S H6SB 109.5 . .
O3S C6S H6SC 109.7 . .
H6SA C6S H6SC 109.5 . .
H6SB C6S H6SC 109.5 . .
C7S O3S C6S 113.6(17) . .
O3S C7S C7S 114(2) . 3_655
O3S C7S H7SA 108.8 . .
C7S C7S H7SA 108.9 3_655 .
O3S C7S H7SB 108.8 . .
C7S C7S H7SB 108.9 3_655 .
H7SA C7S H7SB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N1 1.9263(14) .
Ga1 C37 1.9884(17) .
Ga1 N2 2.1727(15) .
Ga1 Ga2 2.4052(3) .
Ga2 N3 1.9051(14) .
Ga2 C81 1.9826(17) .
Ga2 N4 2.2642(15) .
N1 C25 1.424(2) .
N1 C1 1.476(2) .
N2 C2 1.280(2) .
N2 C13 1.443(2) .
N3 C69 1.421(2) .
N3 C45 1.466(2) .
N4 C46 1.281(2) .
N4 C57 1.444(2) .
C1 C5 1.507(2) .
C1 C2 1.554(2) .
C1 C38 1.575(2) .
C2 C3 1.465(2) .
C3 C12 1.382(3) .
C3 C4 1.413(3) .
C4 C9 1.402(2) .
C4 C5 1.417(2) .
C5 C6 1.364(3) .
C6 C7 1.424(3) .
C6 H6A 0.9500 .
C7 C8 1.370(3) .
C7 H7A 0.9500 .
C8 C9 1.418(3) .
C8 H8A 0.9500 .
C9 C10 1.416(3) .
C10 C11 1.377(3) .
C10 H10A 0.9500 .
C11 C12 1.406(3) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.402(3) .
C13 C14 1.406(3) .
C14 C15 1.390(3) .
C14 C22 1.519(3) .
C15 C16 1.382(3) .
C15 H15A 0.9500 .
C16 C17 1.376(3) .
C16 H16A 0.9500 .
C17 C18 1.400(3) .
C17 H17A 0.9500 .
C18 C19 1.516(3) .
C19 C20 1.532(3) .
C19 C21 1.535(3) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.523(3) .
C22 C24 1.523(3) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.411(3) .
C25 C30 1.414(2) .
C26 C27 1.393(3) .
C26 C34 1.510(3) .
C27 C28 1.382(3) .
C27 H27A 0.9500 .
C28 C29 1.376(3) .
C28 H28A 0.9500 .
C29 C30 1.398(3) .
C29 H29A 0.9500 .
C30 C31 1.510(3) .
C31 C33 1.528(3) .
C31 C32 1.529(3) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.508(3) .
C34 C36 1.533(3) .
C34 H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.336(2) .
C37 H37A 0.9500 .
C38 C39 1.482(2) .
C39 C44 1.395(3) .
C39 C40 1.398(3) .
C40 C41 1.383(3) .
C40 H40A 0.9500 .
C41 C42 1.382(3) .
C41 H41A 0.9500 .
C42 C43 1.380(3) .
C42 H42A 0.9500 .
C43 C44 1.389(3) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C49 1.511(2) .
C45 C46 1.556(2) .
C45 C82 1.577(2) .
C46 C47 1.471(2) .
C47 C56 1.375(3) .
C47 C48 1.422(3) .
C48 C53 1.405(2) .
C48 C49 1.408(2) .
C49 C50 1.367(2) .
C50 C51 1.419(2) .
C50 H50A 0.9500 .
C51 C52 1.371(3) .
C51 H51A 0.9500 .
C52 C53 1.415(3) .
C52 H52A 0.9500 .
C53 C54 1.418(3) .
C54 C55 1.375(3) .
C54 H54A 0.9500 .
C55 C56 1.411(3) .
C55 H55A 0.9500 .
C56 H56A 0.9500 .
C57 C62 1.398(3) .
C57 C58 1.405(3) .
C58 C59 1.390(3) .
C58 C66 1.518(3) .
C59 C60 1.379(3) .
C59 H59A 0.9500 .
C60 C61 1.378(3) .
C60 H60A 0.9500 .
C61 C62 1.396(3) .
C61 H61A 0.9500 .
C62 C63 1.517(3) .
C63 C64 1.524(3) .
C63 C65 1.534(3) .
C63 H63A 1.0000 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 C68 1.492(4) .
C66 C67 1.522(3) .
C66 H66A 1.0000 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 C74 1.412(2) .
C69 C70 1.412(2) .
C70 C71 1.395(3) .
C70 C78 1.516(3) .
C71 C72 1.382(3) .
C71 H71A 0.9500 .
C72 C73 1.380(3) .
C72 H72A 0.9500 .
C73 C74 1.393(3) .
C73 H73A 0.9500 .
C74 C75 1.512(3) .
C75 C76 1.530(3) .
C75 C77 1.530(3) .
C75 H75A 1.0000 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 C79 1.499(3) .
C78 C80 1.534(3) .
C78 H78A 1.0000 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C82 1.339(2) .
C81 H81A 0.9500 .
C82 C83 1.483(2) .
C83 C84 1.397(2) .
C83 C88 1.399(2) .
C84 C85 1.387(3) .
C84 H84A 0.9500 .
C85 C86 1.381(3) .
C85 H85A 0.9500 .
C86 C87 1.382(3) .
C86 H86A 0.9500 .
C87 C88 1.389(3) .
C87 H87A 0.9500 .
C88 H88A 0.9500 .
C1S O1S 1.413(5) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
O1S C2S 1.393(5) .
C2S C3S 1.495(6) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S O2S 1.431(5) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
O2S C4S 1.414(4) .
C4S H4SA 0.9800 .
C4S H4SB 0.9800 .
C4S H4SC 0.9800 .
O2S' C4S' 1.398(14) .
O2S' C3S' 1.358(15) .
O1S' C2S' 1.340(14) .
O1S' C1S' 1.443(16) .
C2S' C3S' 1.465(16) .
C2S' H2SC 0.9900 .
C2S' H2SD 0.9900 .
C3S' H3SC 0.9900 .
C3S' H3SD 0.9900 .
C4S' H4SD 0.9800 .
C4S' H4SE 0.9800 .
C4S' H4SF 0.9800 .
C1S' H1SD 0.9800 .
C1S' H1SE 0.9800 .
C1S' H1SF 0.9800 .
C6S O3S 1.371(16) .
C6S H6SA 0.9800 .
C6S H6SB 0.9800 .
C6S H6SC 0.9800 .
O3S C7S 1.345(16) .
C7S C7S 1.31(3) 3_655
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
