#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:24:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224492 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/07/7700761.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_7700761
loop_
_publ_author_name
'Leverett, Anthony R.'
'Diachenko, Vera'
'Cole, Marcus L.'
'McKay, Alasdair I.'
_publ_section_title
;
 Kinetic stabilization of low-oxidation state and terminal hydrido main
 group metal complexes by a sterically demanding
 N,N'-bis(2,6-terphenyl)triazenide.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13197
_journal_page_last               13204
_journal_paper_doi               10.1039/c9dt02562f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C50 H56 Ga N3, C3 H7'
_chemical_formula_sum            'C53 H63 Ga N3'
_chemical_formula_weight         811.78
_chemical_name_common            '[GaMe2(N3Dmp2)]'
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-11 deposited with the CCDC.    2019-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.282(3)
_cell_angle_beta                 96.972(3)
_cell_angle_gamma                111.686(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8007(6)
_cell_length_b                   11.8461(7)
_cell_length_c                   19.6602(11)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.44
_cell_volume                     2279.6(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35298
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.982
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1243 before and 0.0507 after correction. The Ratio of minimum to maximum transmission is 0.8998. The Ι/2 correction'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       prism
_exptl_crystal_F_000             866
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         9992
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+2.0902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8699
_reflns_number_total             9992
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02562f2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7700747--7700761.cif.'
_cod_database_code               7700761
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.921
_shelx_estimated_absorpt_t_min   0.872
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C51A-C53 \\sim C52-C53 \\sim C51-C51A \\sim C51-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C52 \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C53 \\sim C51A \\sim C51: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 C53, C52, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C51A, C51
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(H53C)=Sof(H53D)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=1-FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(H53A)=Sof(H53B)=Sof(C51A)=Sof(H51G)=
 Sof(H51H)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C53(H53C,H53D), C53(H53A,H53B), C52(H52A,H52B), C51A(H51G,H51H)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C35(H35), C4(H4), C27(H27), C3(H3), C33(H33), C29(H29), C28(H28),
 C9(H9), C18(H18), C11(H11), C20(H20), C44(H44), C42(H42)
6.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C39(H39A,H39B,
 H39C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C15(H15A,H15B,H15C), C46(H46A,
 H46B,H46C), C13(H13A,H13B,H13C), C50(H50A,H50B,H50C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C47(H47A,H47B,H47C), C14(H14A,H14B,H14C), C51(H51D,H51E,
 H51F), C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.82352(2) 0.58189(2) 0.64946(2) 0.02742(8) Uani 1 1 d . . . . .
N3 N 0.69638(16) 0.58390(15) 0.71811(8) 0.0196(3) Uani 1 1 d . . . . .
N2 N 0.73147(16) 0.51681(15) 0.75853(8) 0.0201(3) Uani 1 1 d . . . . .
N1 N 0.81884(16) 0.48391(15) 0.72943(8) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.7177(2) 0.81403(18) 0.68347(10) 0.0221(4) Uani 1 1 d . . . . .
C40 C 0.44105(19) 0.4180(2) 0.76517(11) 0.0243(4) Uani 1 1 d . . . . .
C26 C 0.6015(2) 0.73537(19) 0.71321(10) 0.0225(4) Uani 1 1 d . . . . .
C32 C 0.7002(2) 0.8167(2) 0.61189(11) 0.0269(4) Uani 1 1 d . . . . .
C5 C 1.0302(2) 0.4137(2) 0.86925(12) 0.0333(5) Uani 1 1 d . . . . .
H5 H 1.062399 0.435151 0.918184 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4724(2) 0.54703(19) 0.75350(10) 0.0224(4) Uani 1 1 d . . . . .
C35 C 0.9409(2) 0.9733(2) 0.69880(12) 0.0302(5) Uani 1 1 d . . . . .
H35 H 1.023139 1.027258 0.728747 0.036 Uiso 1 1 calc R . . . .
C25 C 0.58978(19) 0.62092(18) 0.73033(9) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.9257(2) 0.9779(2) 0.62856(13) 0.0309(5) Uani 1 1 d . . . . .
C45 C 0.4272(2) 0.3914(2) 0.83208(12) 0.0311(5) Uani 1 1 d . . . . .
C12 C 0.7463(2) 0.2022(2) 0.62992(12) 0.0313(5) Uani 1 1 d . . . . .
C36 C 0.8399(2) 0.89219(19) 0.72705(11) 0.0266(4) Uani 1 1 d . . . . .
C4 C 1.0666(3) 0.3306(2) 0.82993(14) 0.0384(6) Uani 1 1 d . . . . .
H4 H 1.124358 0.296172 0.851418 0.046 Uiso 1 1 calc R . . . .
C6 C 0.9471(2) 0.46728(19) 0.83913(11) 0.0246(4) Uani 1 1 d . . . . .
C1 C 0.89641(19) 0.43115(18) 0.76689(11) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.8989(2) 0.7525(2) 0.97861(11) 0.0334(5) Uani 1 1 d . . . . .
C8 C 0.9523(2) 0.3413(2) 0.59961(12) 0.0316(5) Uani 1 1 d . . . . .
C27 C 0.4998(2) 0.7786(2) 0.72269(12) 0.0296(5) Uani 1 1 d . . . . .
H27 H 0.507922 0.856584 0.711736 0.036 Uiso 1 1 calc R . . . .
C3 C 1.0184(2) 0.2975(2) 0.75865(13) 0.0340(5) Uani 1 1 d . . . . .
H3 H 1.044950 0.241236 0.731384 0.041 Uiso 1 1 calc R . . . .
C33 C 0.8045(2) 0.8978(2) 0.58563(12) 0.0319(5) Uani 1 1 d . . . . .
H33 H 0.792965 0.898549 0.537034 0.038 Uiso 1 1 calc R . . . .
C29 C 0.3739(2) 0.5947(2) 0.76222(11) 0.0288(5) Uani 1 1 d . . . . .
H29 H 0.295279 0.546905 0.778564 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9266(2) 0.56631(19) 0.88612(10) 0.0237(4) Uani 1 1 d . . . . .
C28 C 0.3873(2) 0.7092(2) 0.74782(12) 0.0333(5) Uani 1 1 d . . . . .
H28 H 0.319520 0.740122 0.755168 0.040 Uiso 1 1 calc R . . . .
C7 C 0.8749(2) 0.29820(19) 0.65027(11) 0.0259(4) Uani 1 1 d . . . . .
C10 C 0.7711(2) 0.1942(2) 0.50862(13) 0.0375(5) Uani 1 1 d . . . . .
C2 C 0.9322(2) 0.34503(19) 0.72646(11) 0.0258(4) Uani 1 1 d . . . . .
C17 C 1.0183(2) 0.6891(2) 0.89461(11) 0.0276(4) Uani 1 1 d . . . . .
C37 C 0.5700(2) 0.7340(3) 0.56285(12) 0.0389(6) Uani 1 1 d . . . . .
H37A H 0.506760 0.775691 0.560748 0.058 Uiso 1 1 calc GR . . . .
H37B H 0.529489 0.656530 0.579805 0.058 Uiso 1 1 calc GR . . . .
H37C H 0.589293 0.715982 0.516183 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.8986(3) 0.2886(2) 0.52952(13) 0.0378(5) Uani 1 1 d . . . . .
H9 H 0.950804 0.318230 0.495179 0.045 Uiso 1 1 calc R . . . .
C18 C 1.0027(2) 0.7796(2) 0.94042(11) 0.0320(5) Uani 1 1 d . . . . .
H18 H 1.065053 0.862835 0.945877 0.038 Uiso 1 1 calc R . . . .
C11 C 0.6975(2) 0.1529(2) 0.55954(13) 0.0367(5) Uani 1 1 d . . . . .
H11 H 0.609989 0.088242 0.545887 0.044 Uiso 1 1 calc R . . . .
C38 C 1.0373(3) 1.0649(2) 0.59860(15) 0.0419(6) Uani 1 1 d . . . . .
H38A H 1.104569 1.127138 0.636513 0.063 Uiso 1 1 calc GR . . . .
H38B H 0.999082 1.106014 0.566829 0.063 Uiso 1 1 calc GR . . . .
H38C H 1.080794 1.018170 0.572974 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.8250(2) 0.5357(2) 0.92662(11) 0.0286(5) Uani 1 1 d . . . . .
C41 C 0.4119(2) 0.3208(2) 0.70910(12) 0.0310(5) Uani 1 1 d . . . . .
C43 C 0.3581(2) 0.1727(3) 0.78672(18) 0.0476(7) Uani 1 1 d . . . . .
C49 C 1.0015(2) 0.7168(2) 0.66801(15) 0.0414(6) Uani 1 1 d . . . . .
H49A H 1.070581 0.683335 0.661163 0.062 Uiso 1 1 calc GR . . . .
H49B H 1.020614 0.760817 0.716211 0.062 Uiso 1 1 calc GR . . . .
H49C H 1.003008 0.774103 0.635983 0.062 Uiso 1 1 calc GR . . . .
C39 C 0.8635(3) 0.8885(3) 0.80388(12) 0.0432(6) Uani 1 1 d . . . . .
H39A H 0.947029 0.958104 0.827381 0.065 Uiso 1 1 calc GR . . . .
H39B H 0.871716 0.810637 0.810111 0.065 Uiso 1 1 calc GR . . . .
H39C H 0.786870 0.894335 0.824006 0.065 Uiso 1 1 calc GR . . . .
C22 C 1.1361(3) 0.7222(2) 0.85639(14) 0.0413(6) Uani 1 1 d . . . . .
H22A H 1.177751 0.812158 0.860326 0.062 Uiso 1 1 calc GR . . . .
H22B H 1.103834 0.683032 0.807101 0.062 Uiso 1 1 calc GR . . . .
H22C H 1.203316 0.692925 0.876931 0.062 Uiso 1 1 calc GR . . . .
C48 C 0.4547(3) 0.4922(3) 0.89381(12) 0.0432(6) Uani 1 1 d . . . . .
H48A H 0.377875 0.517665 0.892313 0.065 Uiso 1 1 calc GR . . . .
H48B H 0.537027 0.563282 0.892242 0.065 Uiso 1 1 calc GR . . . .
H48C H 0.466977 0.461365 0.937019 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.6656(3) 0.1495(3) 0.68398(15) 0.0448(6) Uani 1 1 d . . . . .
H15A H 0.577478 0.085879 0.660736 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.651911 0.215671 0.713327 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.714985 0.112825 0.713051 0.067 Uiso 1 1 calc GR . . . .
C46 C 0.4233(3) 0.3430(2) 0.63606(13) 0.0425(6) Uani 1 1 d . . . . .
H46A H 0.404974 0.416470 0.629782 0.064 Uiso 1 1 calc GR . . . .
H46B H 0.357436 0.271090 0.602664 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.515074 0.356008 0.628135 0.064 Uiso 1 1 calc GR . . . .
C20 C 0.8128(2) 0.6297(2) 0.97176(12) 0.0333(5) Uani 1 1 d . . . . .
H20 H 0.743175 0.609077 0.998799 0.040 Uiso 1 1 calc R . . . .
C13 C 1.0947(3) 0.4390(3) 0.61993(15) 0.0449(6) Uani 1 1 d . . . . .
H13A H 1.158126 0.400022 0.631916 0.067 Uiso 1 1 calc GR . . . .
H13B H 1.099659 0.499292 0.660301 0.067 Uiso 1 1 calc GR . . . .
H13C H 1.118722 0.481165 0.580737 0.067 Uiso 1 1 calc GR . . . .
C50 C 0.7243(3) 0.4955(3) 0.55587(12) 0.0425(6) Uani 1 1 d . . . . .
H50A H 0.779337 0.528654 0.521368 0.064 Uiso 1 1 calc GR . . . .
H50B H 0.639088 0.507451 0.547464 0.064 Uiso 1 1 calc GR . . . .
H50C H 0.704797 0.407034 0.551829 0.064 Uiso 1 1 calc GR . . . .
C44 C 0.3869(2) 0.2693(3) 0.84138(15) 0.0427(6) Uani 1 1 d . . . . .
H44 H 0.379052 0.251864 0.886880 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8814(3) 0.8535(3) 1.02634(15) 0.0520(7) Uani 1 1 d . . . . .
H23A H 0.969616 0.909214 1.054234 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.819544 0.816690 1.057386 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.843811 0.900122 0.998443 0.078 Uiso 1 1 calc GR . . . .
C42 C 0.3717(2) 0.2004(2) 0.72131(16) 0.0420(6) Uani 1 1 d . . . . .
H42 H 0.352852 0.134949 0.683234 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7350(3) 0.4030(2) 0.92293(15) 0.0430(6) Uani 1 1 d . . . . .
H24A H 0.669059 0.398234 0.953730 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.790031 0.357711 0.937762 0.065 Uiso 1 1 calc GR . . . .
H24C H 0.686966 0.366412 0.874882 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.3146(3) 0.0406(3) 0.7982(2) 0.0747(12) Uani 1 1 d . . . . .
H47A H 0.389029 0.013031 0.794495 0.112 Uiso 1 1 calc GR . . . .
H47B H 0.235358 -0.012819 0.762847 0.112 Uiso 1 1 calc GR . . . .
H47C H 0.291353 0.036159 0.844723 0.112 Uiso 1 1 calc GR . . . .
C14 C 0.7159(3) 0.1378(3) 0.43233(15) 0.0558(8) Uani 1 1 d . . . . .
H14A H 0.708146 0.201530 0.406821 0.084 Uiso 1 1 calc GR . . . .
H14B H 0.626358 0.071340 0.427415 0.084 Uiso 1 1 calc GR . . . .
H14C H 0.777497 0.104141 0.413310 0.084 Uiso 1 1 calc GR . . . .
C51 C 0.6809(8) 1.0666(6) 0.8882(4) 0.153(3) Uani 1 1 d D U . . .
H51D H 0.613825 1.047358 0.845636 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51E H 0.704953 0.995283 0.892216 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51F H 0.762203 1.138306 0.886208 0.230 Uiso 0.431(10) 1 calc GR . P A 2
H51A H 0.693004 1.030702 0.843033 0.230 Uiso 0.569(10) 1 calc GR . P A 1
H51B H 0.768352 1.103571 0.920256 0.230 Uiso 0.569(10) 1 calc GR . P A 1
H51C H 0.645348 1.130363 0.881995 0.230 Uiso 0.569(10) 1 calc GR . P A 1
C53 C 0.5390(7) 1.0004(10) 0.9794(4) 0.178(3) Uani 1 1 d D U . . .
H53C H 0.481754 0.935743 0.938873 0.214 Uiso 0.431(10) 1 calc R . P A 2
H53D H 0.600950 0.966437 1.002096 0.214 Uiso 0.431(10) 1 calc R . P A 2
H53A H 0.609922 0.991530 1.012664 0.214 Uiso 0.569(10) 1 calc R . P A 1
H53B H 0.573959 1.090295 0.979357 0.214 Uiso 0.569(10) 1 calc R . P A 1
C52 C 0.6229(11) 1.0949(9) 0.9498(6) 0.104(4) Uani 0.431(10) 1 d D U P A 2
H52A H 0.699939 1.149018 0.987140 0.125 Uiso 0.431(10) 1 calc R . P A 2
H52B H 0.570954 1.144962 0.936817 0.125 Uiso 0.431(10) 1 calc R . P A 2
C51A C 0.5821(11) 0.9662(11) 0.9182(5) 0.133(4) Uani 0.569(10) 1 d D U P A 1
H51G H 0.500381 0.921344 0.881625 0.159 Uiso 0.569(10) 1 calc R . P A 1
H51H H 0.623798 0.906703 0.927388 0.159 Uiso 0.569(10) 1 calc R . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
N3 Ga1 N1 61.08(6) .
C49 Ga1 N3 117.62(10) .
C49 Ga1 N1 106.68(10) .
C49 Ga1 C50 123.68(12) .
C50 Ga1 N3 112.03(9) .
C50 Ga1 N1 119.79(10) .
N2 N3 Ga1 97.09(11) .
N2 N3 C25 119.63(16) .
C25 N3 Ga1 143.00(13) .
N1 N2 N3 105.59(15) .
N2 N1 Ga1 96.11(11) .
N2 N1 C1 119.73(16) .
C1 N1 Ga1 141.12(13) .
C32 C31 C26 119.57(18) .
C36 C31 C26 120.61(18) .
C36 C31 C32 119.62(19) .
C45 C40 C30 119.5(2) .
C41 C40 C30 120.91(19) .
C41 C40 C45 119.3(2) .
C25 C26 C31 123.19(18) .
C27 C26 C31 117.39(18) .
C27 C26 C25 119.40(19) .
C31 C32 C37 121.5(2) .
C33 C32 C31 119.3(2) .
C33 C32 C37 119.3(2) .
C4 C5 C6 121.6(2) .
C25 C30 C40 125.10(18) .
C29 C30 C40 116.84(18) .
C29 C30 C25 117.94(19) .
C34 C35 C36 122.1(2) .
N3 C25 C30 124.14(18) .
C26 C25 N3 115.47(17) .
C26 C25 C30 120.25(18) .
C35 C34 C33 118.0(2) .
C35 C34 C38 121.4(2) .
C33 C34 C38 120.6(2) .
C40 C45 C48 121.3(2) .
C44 C45 C40 119.2(2) .
C44 C45 C48 119.5(2) .
C7 C12 C15 120.3(2) .
C11 C12 C7 119.0(2) .
C11 C12 C15 120.6(2) .
C31 C36 C39 120.8(2) .
C35 C36 C31 119.2(2) .
C35 C36 C39 119.9(2) .
C5 C4 C3 119.5(2) .
C5 C6 C1 118.4(2) .
C5 C6 C16 116.60(19) .
C1 C6 C16 124.84(18) .
C6 C1 N1 123.98(18) .
C2 C1 N1 115.67(18) .
C2 C1 C6 120.12(18) .
C18 C19 C23 120.9(2) .
C20 C19 C18 117.8(2) .
C20 C19 C23 121.3(2) .
C7 C8 C13 121.2(2) .
C9 C8 C7 119.2(2) .
C9 C8 C13 119.6(2) .
C28 C27 C26 120.7(2) .
C2 C3 C4 121.2(2) .
C32 C33 C34 121.8(2) .
C28 C29 C30 121.9(2) .
C17 C16 C6 119.39(18) .
C17 C16 C21 119.7(2) .
C21 C16 C6 120.58(19) .
C29 C28 C27 119.7(2) .
C12 C7 C8 119.7(2) .
C12 C7 C2 119.0(2) .
C8 C7 C2 121.05(19) .
C9 C10 C14 120.6(2) .
C11 C10 C9 118.0(2) .
C11 C10 C14 121.4(2) .
C1 C2 C7 122.20(18) .
C3 C2 C1 119.1(2) .
C3 C2 C7 118.66(19) .
C16 C17 C22 120.5(2) .
C18 C17 C16 119.3(2) .
C18 C17 C22 120.1(2) .
C10 C9 C8 121.7(2) .
C17 C18 C19 122.0(2) .
C10 C11 C12 122.5(2) .
C16 C21 C24 120.1(2) .
C20 C21 C16 118.9(2) .
C20 C21 C24 121.0(2) .
C40 C41 C46 121.9(2) .
C42 C41 C40 119.2(2) .
C42 C41 C46 119.0(2) .
C44 C43 C47 121.2(3) .
C42 C43 C44 117.9(2) .
C42 C43 C47 120.9(3) .
C19 C20 C21 122.2(2) .
C43 C44 C45 122.2(2) .
C43 C42 C41 122.3(3) .
C53 C53 C52 132.0(16) 2_677
C53 C53 C51A 158.3(12) 2_677
C53 C52 C51 121.1(8) .
C53 C51A C51 118.6(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 N3 2.0431(16) .
Ga1 N1 2.0639(17) .
Ga1 C49 1.948(2) .
Ga1 C50 1.953(2) .
N3 N2 1.310(2) .
N3 C25 1.410(2) .
N2 N1 1.310(2) .
N1 C1 1.410(3) .
C31 C26 1.495(3) .
C31 C32 1.403(3) .
C31 C36 1.399(3) .
C40 C30 1.493(3) .
C40 C45 1.404(3) .
C40 C41 1.402(3) .
C26 C25 1.402(3) .
C26 C27 1.395(3) .
C32 C33 1.388(3) .
C32 C37 1.510(3) .
C5 C4 1.373(3) .
C5 C6 1.395(3) .
C30 C25 1.415(3) .
C30 C29 1.394(3) .
C35 C34 1.381(3) .
C35 C36 1.389(3) .
C34 C33 1.391(3) .
C34 C38 1.507(3) .
C45 C48 1.507(4) .
C45 C44 1.391(4) .
C12 C7 1.402(3) .
C12 C11 1.387(3) .
C12 C15 1.507(3) .
C36 C39 1.510(3) .
C4 C3 1.386(3) .
C6 C1 1.409(3) .
C6 C16 1.499(3) .
C1 C2 1.408(3) .
C19 C18 1.387(3) .
C19 C20 1.385(4) .
C19 C23 1.507(3) .
C8 C7 1.402(3) .
C8 C9 1.395(3) .
C8 C13 1.512(3) .
C27 C28 1.380(3) .
C3 C2 1.385(3) .
C29 C28 1.380(3) .
C16 C17 1.399(3) .
C16 C21 1.400(3) .
C7 C2 1.498(3) .
C10 C9 1.388(4) .
C10 C11 1.379(4) .
C10 C14 1.512(3) .
C17 C18 1.383(3) .
C17 C22 1.509(3) .
C21 C20 1.390(3) .
C21 C24 1.498(3) .
C41 C46 1.504(3) .
C41 C42 1.391(3) .
C43 C44 1.380(4) .
C43 C42 1.378(4) .
C43 C47 1.514(4) .
C51 C52 1.486(10) .
C51 C51A 1.514(11) .
C53 C53 1.235(14) 2_677
C53 C52 1.399(11) .
C53 C51A 1.408(10) .
