#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:14:24 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705675.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_7705675
loop_
_publ_author_name
'Wilson, Daniel W. N.'
'Myers, William K.'
'Goicoechea, Jose M.'
_publ_section_title
;
 Synthesis and decarbonylation chemistry of gallium phosphaketenes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15249
_journal_page_last               15255
_journal_paper_doi               10.1039/d0dt03174g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C47 H57 Ga I N4, 0.33(C7 H8)'
_chemical_formula_sum            'C49.33 H59.67 Ga I N4'
_chemical_formula_weight         905.29
_chemical_name_systematic
;
 GaI(Me2IPr)[(NDipp)2C12H5]*0.5tol
;
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-25 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.5012(5)
_cell_length_b                   30.5012(5)
_cell_length_c                   25.1712(7)
_cell_measurement_reflns_used    11921
_cell_measurement_temperature    398(2)
_cell_measurement_theta_max      75.9080
_cell_measurement_theta_min      3.8490
_cell_volume                     20280.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      398(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43818
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.329
_diffrn_reflns_theta_min         3.891
_exptl_absorpt_coefficient_mu    6.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             8418
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 3648 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9219
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+24.0515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0816
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                8358
_reflns_number_total             9219
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03174g2.cif
_cod_data_source_block           DW280
_cod_depositor_comments
'Adding full bibliography for 7705675--7705683.cif.'
_cod_original_cell_volume        20280.0(9)
_cod_database_code               7705675
_shelx_shelxl_version_number     2018/1
_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_min   0.357
_shelx_estimated_absorpt_t_max   0.738
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.63146(2) 0.83088(2) 0.46781(3) 0.02984(14) Uani 1 1 d . . . . .
I1 I 0.64258(2) 0.91445(2) 0.42382(2) 0.04021(10) Uani 1 1 d . . . . .
N1 N 0.56278(17) 0.77604(16) 0.4625(2) 0.0318(9) Uani 1 1 d . . . . .
N2 N 0.62509(17) 0.83168(18) 0.5434(2) 0.0346(10) Uani 1 1 d . . . . .
N3 N 0.6903(2) 0.8125(2) 0.3832(3) 0.0502(14) Uani 1 1 d . . . . .
N4 N 0.73956(19) 0.85384(19) 0.4487(2) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.54297(19) 0.76979(18) 0.5137(2) 0.0304(10) Uani 1 1 d . . . . .
C2 C 0.57449(19) 0.7981(2) 0.5544(2) 0.0315(11) Uani 1 1 d . . . . .
C3 C 0.5460(2) 0.7851(2) 0.6041(2) 0.0384(12) Uani 1 1 d . . . . .
C4 C 0.4964(2) 0.7461(2) 0.5903(2) 0.0363(12) Uani 1 1 d . . . . .
C5 C 0.4924(2) 0.73580(19) 0.5351(2) 0.0322(11) Uani 1 1 d . . . . .
C6 C 0.4467(2) 0.6984(2) 0.5163(3) 0.0382(12) Uani 1 1 d . . . . .
H6 H 0.442259 0.690740 0.480268 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4060(2) 0.6712(2) 0.5527(3) 0.0446(14) Uani 1 1 d . . . . .
H7 H 0.375242 0.645343 0.539987 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4111(2) 0.6821(3) 0.6060(3) 0.0502(16) Uani 1 1 d . . . . .
H8 H 0.383752 0.663788 0.628582 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4575(2) 0.7210(3) 0.6272(3) 0.0488(15) Uani 1 1 d . . . . .
C10 C 0.4689(3) 0.7372(4) 0.6810(3) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.444308 0.721841 0.707181 0.086 Uiso 1 1 calc R U . . .
C11 C 0.5157(3) 0.7750(4) 0.6939(3) 0.080(3) Uani 1 1 d . . . . .
H11 H 0.522128 0.785408 0.729175 0.096 Uiso 1 1 calc R U . . .
C12 C 0.5560(3) 0.7997(3) 0.6563(3) 0.0597(19) Uani 1 1 d . . . . .
H12 H 0.587958 0.824984 0.666983 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5346(2) 0.7382(2) 0.4237(2) 0.0338(11) Uani 1 1 d . . . . .
C14 C 0.5122(3) 0.7490(2) 0.3810(3) 0.0461(14) Uani 1 1 d . . . . .
C15 C 0.4857(3) 0.7117(3) 0.3425(3) 0.0526(16) Uani 1 1 d . . . . .
H15 H 0.472306 0.719367 0.313173 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4793(3) 0.6635(3) 0.3474(3) 0.0576(18) Uani 1 1 d . . . . .
H16 H 0.461356 0.638979 0.321802 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4997(3) 0.6526(2) 0.3905(3) 0.0494(16) Uani 1 1 d . . . . .
H17 H 0.495097 0.620236 0.394021 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5274(2) 0.6891(2) 0.4294(2) 0.0348(12) Uani 1 1 d . . . . .
C19 C 0.5119(4) 0.7994(3) 0.3785(4) 0.084(3) Uani 1 1 d . . . . .
H19 H 0.541780 0.825199 0.397425 0.100 Uiso 1 1 calc R U . . .
C20 C 0.5148(5) 0.8169(4) 0.3200(5) 0.113(5) Uani 1 1 d . . . . .
H20A H 0.536729 0.808887 0.300159 0.170 Uiso 1 1 calc R U . . .
H20B H 0.527790 0.852749 0.319158 0.170 Uiso 1 1 calc R U . . .
H20C H 0.481511 0.799753 0.304620 0.170 Uiso 1 1 calc R U . . .
C21 C 0.4647(6) 0.7934(5) 0.4065(4) 0.109(5) Uani 1 1 d . . . . .
C22 C 0.5487(2) 0.6740(2) 0.4768(3) 0.0397(13) Uani 1 1 d . . . . .
H22 H 0.558200 0.699913 0.504343 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5958(3) 0.6726(3) 0.4609(4) 0.064(2) Uani 1 1 d . . . . .
H23A H 0.587555 0.647800 0.433456 0.096 Uiso 1 1 calc R U . . .
H23B H 0.608918 0.663703 0.491216 0.096 Uiso 1 1 calc R U . . .
H23C H 0.620862 0.705253 0.448051 0.096 Uiso 1 1 calc R U . . .
C24 C 0.5096(3) 0.6232(3) 0.5006(4) 0.062(2) Uani 1 1 d . . . . .
H24A H 0.479007 0.623702 0.508053 0.093 Uiso 1 1 calc R U . . .
H24B H 0.522717 0.617511 0.532951 0.093 Uiso 1 1 calc R U . . .
H24C H 0.502671 0.596618 0.475829 0.093 Uiso 1 1 calc R U . . .
C25 C 0.6600(2) 0.8477(2) 0.5866(2) 0.0335(11) Uani 1 1 d . . . . .
C26 C 0.6800(2) 0.8969(2) 0.6069(3) 0.0405(13) Uani 1 1 d . . . . .
C27 C 0.7128(3) 0.9112(3) 0.6505(3) 0.0528(16) Uani 1 1 d . . . . .
H27 H 0.726272 0.943669 0.664370 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7255(3) 0.8781(3) 0.6730(3) 0.0573(18) Uani 1 1 d . . . . .
H28 H 0.747333 0.888186 0.701936 0.069 Uiso 1 1 calc R U . . .
C29 C 0.7058(3) 0.8301(3) 0.6527(3) 0.0524(16) Uani 1 1 d . . . . .
H29 H 0.714696 0.807933 0.668130 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6727(2) 0.8139(2) 0.6098(3) 0.0407(13) Uani 1 1 d . . . . .
C31 C 0.6670(4) 0.9346(3) 0.5829(3) 0.064(2) Uani 1 1 d . . . . .
H31 H 0.659428 0.925979 0.545272 0.077 Uiso 1 1 calc R U . . .
C32 C 0.7097(4) 0.9892(4) 0.5858(5) 0.083(3) Uani 1 1 d . . . . .
H32A H 0.713932 1.000808 0.621841 0.125 Uiso 1 1 calc R U . . .
H32B H 0.701596 1.009892 0.563792 0.125 Uiso 1 1 calc R U . . .
H32C H 0.740467 0.991313 0.573440 0.125 Uiso 1 1 calc R U . . .
C33 C 0.6200(3) 0.9294(3) 0.6082(6) 0.103(5) Uani 1 1 d . . . . .
H33A H 0.591969 0.896220 0.601313 0.154 Uiso 1 1 calc R U . . .
H33B H 0.612986 0.954371 0.593594 0.154 Uiso 1 1 calc R U . . .
H33C H 0.625018 0.934449 0.645859 0.154 Uiso 1 1 calc R U . . .
C34 C 0.6512(3) 0.7595(2) 0.5894(4) 0.059(2) Uani 1 1 d . . . . .
H34 H 0.633139 0.756808 0.556256 0.071 Uiso 1 1 calc R U . . .
C35 C 0.6916(4) 0.7464(3) 0.5765(5) 0.089(4) Uani 1 1 d . . . . .
H35A H 0.713303 0.753444 0.606711 0.134 Uiso 1 1 calc R U . . .
H35B H 0.711240 0.766360 0.546807 0.134 Uiso 1 1 calc R U . . .
H35C H 0.675990 0.711140 0.567666 0.134 Uiso 1 1 calc R U . . .
C36 C 0.6139(5) 0.7216(4) 0.6268(7) 0.123(6) Uani 1 1 d . . . . .
H36A H 0.598136 0.688658 0.610646 0.184 Uiso 1 1 calc R U . . .
H36B H 0.588491 0.730328 0.635192 0.184 Uiso 1 1 calc R U . . .
H36C H 0.630819 0.721183 0.658792 0.184 Uiso 1 1 calc R U . . .
C37 C 0.6912(2) 0.8310(2) 0.4319(3) 0.0378(12) Uani 1 1 d . . . . .
C38 C 0.7386(3) 0.8241(3) 0.3685(4) 0.060(2) Uani 1 1 d . . . . .
C39 C 0.7694(3) 0.8498(2) 0.4091(3) 0.0495(17) Uani 1 1 d . . . . .
C40 C 0.7526(4) 0.8082(4) 0.3181(4) 0.088(3) Uani 1 1 d . . . . .
H40A H 0.788714 0.826051 0.314310 0.133 Uiso 1 1 calc R U . . .
H40B H 0.737705 0.815964 0.288534 0.133 Uiso 1 1 calc R U . . .
H40C H 0.740191 0.772457 0.319057 0.133 Uiso 1 1 calc R U . . .
C41 C 0.8256(3) 0.8703(3) 0.4136(4) 0.071(3) Uani 1 1 d . . . . .
H41A H 0.838206 0.864958 0.380717 0.106 Uiso 1 1 calc R U . . .
H41B H 0.832175 0.853142 0.441751 0.106 Uiso 1 1 calc R U . . .
H41C H 0.842257 0.905902 0.421175 0.106 Uiso 1 1 calc R U . . .
C42 C 0.6445(3) 0.7888(3) 0.3490(3) 0.061(2) Uani 1 1 d . . . . .
H42 H 0.616001 0.783311 0.371688 0.074 Uiso 1 1 calc R U . . .
C43 C 0.6484(4) 0.8256(4) 0.3050(3) 0.069(2) Uani 1 1 d . . . . .
H43A H 0.655256 0.857090 0.320627 0.103 Uiso 1 1 calc R U . . .
H43B H 0.617132 0.811177 0.285704 0.103 Uiso 1 1 calc R U . . .
H43C H 0.675427 0.831426 0.281203 0.103 Uiso 1 1 calc R U . . .
C44 C 0.6319(4) 0.7370(3) 0.3277(4) 0.092(4) Uani 1 1 d . . . . .
H44A H 0.652187 0.741304 0.296842 0.138 Uiso 1 1 calc R U . . .
H44B H 0.596714 0.718197 0.318256 0.138 Uiso 1 1 calc R U . . .
H44C H 0.638904 0.718985 0.354493 0.138 Uiso 1 1 calc R U . . .
C45 C 0.7577(3) 0.8839(3) 0.4985(4) 0.0580(19) Uani 1 1 d . . . . .
H45 H 0.727637 0.874486 0.520236 0.070 Uiso 1 1 calc R U . . .
C46 C 0.7809(3) 0.9395(3) 0.4866(4) 0.067(2) Uani 1 1 d . . . . .
H46A H 0.811382 0.950755 0.466401 0.100 Uiso 1 1 calc R U . . .
H46B H 0.788638 0.958125 0.519254 0.100 Uiso 1 1 calc R U . . .
H46C H 0.757369 0.945047 0.466410 0.100 Uiso 1 1 calc R U . . .
C47 C 0.7917(3) 0.8719(4) 0.5310(4) 0.086(3) Uani 1 1 d . . . . .
H47A H 0.780724 0.836477 0.527858 0.128 Uiso 1 1 calc R U . . .
H47B H 0.790275 0.879949 0.567603 0.128 Uiso 1 1 calc R U . . .
H47C H 0.825882 0.891472 0.518361 0.128 Uiso 1 1 calc R U . . .
C1S C 0.3437(13) 0.6891(11) 0.9128(9) 0.111(13) Uiso 0.3333 1 d D . P A -1
H1S1 H 0.337386 0.658268 0.929692 0.167 Uiso 0.3333 1 calc R U P A -1
H1S2 H 0.317173 0.696045 0.921800 0.167 Uiso 0.3333 1 calc R U P A -1
H1S3 H 0.375582 0.716501 0.924859 0.167 Uiso 0.3333 1 calc R U P A -1
C2S C 0.3453(7) 0.6838(6) 0.8544(6) 0.067(7) Uiso 0.3333 1 d G . P A -1
C3S C 0.3431(9) 0.6414(6) 0.8341(8) 0.075(7) Uiso 0.3333 1 d DG . P A -1
H3S H 0.340490 0.616201 0.856810 0.090 Uiso 0.3333 1 calc R U P A -1
C4S C 0.3446(9) 0.6359(8) 0.7806(8) 0.103(11) Uiso 0.3333 1 d G . P A -1
H4S H 0.343075 0.606922 0.766766 0.124 Uiso 0.3333 1 calc R U P A -1
C5S C 0.3484(8) 0.6728(9) 0.7474(7) 0.084(9) Uiso 0.3333 1 d G . P A -1
H5S H 0.349414 0.669060 0.710827 0.100 Uiso 0.3333 1 calc R U P A -1
C6S C 0.3506(9) 0.7152(9) 0.7676(8) 0.087(9) Uiso 0.3333 1 d G . P A -1
H6S H 0.353161 0.740475 0.744929 0.104 Uiso 0.3333 1 calc R U P A -1
C7S C 0.3491(8) 0.7208(7) 0.8211(7) 0.088(9) Uiso 0.3333 1 d DG . P A -1
H7S H 0.350573 0.749754 0.834974 0.106 Uiso 0.3333 1 calc R U 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 0.0181 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'
N N 0.0311 0.0180 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 90.4(2) . . ?
N2 Ga1 C37 122.6(2) . . ?
N1 Ga1 C37 123.8(2) . . ?
N2 Ga1 I1 111.68(14) . . ?
N1 Ga1 I1 111.64(14) . . ?
C37 Ga1 I1 97.44(16) . . ?
C1 N1 C13 118.5(4) . . ?
C1 N1 Ga1 105.3(4) . . ?
C13 N1 Ga1 134.8(4) . . ?
C2 N2 C25 117.7(5) . . ?
C2 N2 Ga1 105.8(4) . . ?
C25 N2 Ga1 134.4(4) . . ?
C37 N3 C38 109.9(7) . . ?
C37 N3 C42 123.3(5) . . ?
C38 N3 C42 126.4(7) . . ?
C37 N4 C39 108.9(6) . . ?
C37 N4 C45 123.9(5) . . ?
C39 N4 C45 126.8(6) . . ?
C2 C1 N1 118.9(5) . . ?
C2 C1 C5 109.2(5) . . ?
N1 C1 C5 131.9(5) . . ?
C1 C2 N2 119.0(5) . . ?
C1 C2 C3 109.5(5) . . ?
N2 C2 C3 131.5(5) . . ?
C12 C3 C4 118.3(6) . . ?
C12 C3 C2 136.6(6) . . ?
C4 C3 C2 105.0(5) . . ?
C9 C4 C5 125.2(6) . . ?
C9 C4 C3 123.6(6) . . ?
C5 C4 C3 111.2(5) . . ?
C6 C5 C4 117.5(5) . . ?
C6 C5 C1 137.4(6) . . ?
C4 C5 C1 105.1(5) . . ?
C5 C6 C7 119.3(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 121.7(6) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 115.3(7) . . ?
C4 C9 C10 116.7(7) . . ?
C8 C9 C10 128.0(6) . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 123.6(8) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C3 C12 C11 118.0(7) . . ?
C3 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C14 C13 C18 119.7(6) . . ?
C14 C13 N1 120.2(5) . . ?
C18 C13 N1 120.1(5) . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 C19 120.9(6) . . ?
C15 C14 C19 119.5(6) . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.0(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.8(6) . . ?
C17 C18 C22 118.9(5) . . ?
C13 C18 C22 122.3(5) . . ?
C21 C19 C14 109.8(8) . . ?
C21 C19 C20 111.4(8) . . ?
C14 C19 C20 110.7(9) . . ?
C21 C19 H19 108.3 . . ?
C14 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
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 . . ?
C23 C22 C24 110.2(5) . . ?
C23 C22 C18 110.7(6) . . ?
C24 C22 C18 112.2(6) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C18 C22 H22 107.9 . . ?
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 . . ?
C30 C25 C26 120.2(6) . . ?
C30 C25 N2 120.1(5) . . ?
C26 C25 N2 119.7(5) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 C31 119.6(6) . . ?
C25 C26 C31 121.8(6) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.9(7) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 121.4(6) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 118.8(6) . . ?
C29 C30 C34 119.1(6) . . ?
C25 C30 C34 122.1(6) . . ?
C33 C31 C26 110.5(8) . . ?
C33 C31 C32 110.2(6) . . ?
C26 C31 C32 114.0(7) . . ?
C33 C31 H31 107.3 . . ?
C26 C31 H31 107.3 . . ?
C32 C31 H31 107.3 . . ?
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 . . ?
C36 C34 C35 109.9(7) . . ?
C36 C34 C30 112.1(9) . . ?
C35 C34 C30 113.2(6) . . ?
C36 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C30 C34 H34 107.1 . . ?
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 . . ?
N3 C37 N4 106.9(5) . . ?
N3 C37 Ga1 125.1(5) . . ?
N4 C37 Ga1 127.6(5) . . ?
C39 C38 N3 106.9(7) . . ?
C39 C38 C40 127.3(8) . . ?
N3 C38 C40 125.7(9) . . ?
C38 C39 N4 107.4(6) . . ?
C38 C39 C41 128.1(7) . . ?
N4 C39 C41 124.4(8) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 113.3(8) . . ?
N3 C42 C43 110.5(6) . . ?
C44 C42 C43 112.9(8) . . ?
N3 C42 H42 106.6 . . ?
C44 C42 H42 106.6 . . ?
C43 C42 H42 106.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C47 113.5(8) . . ?
N4 C45 C46 110.2(7) . . ?
C47 C45 C46 113.0(7) . . ?
N4 C45 H45 106.5 . . ?
C47 C45 H45 106.5 . . ?
C46 C45 H45 106.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.1(13) . . ?
C7S C2S C1S 120.9(13) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
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 N2 1.914(5) . ?
Ga1 N1 1.924(4) . ?
Ga1 C37 2.034(5) . ?
Ga1 I1 2.6407(7) . ?
N1 C1 1.394(7) . ?
N1 C13 1.427(7) . ?
N2 C2 1.388(7) . ?
N2 C25 1.427(8) . ?
N3 C37 1.344(9) . ?
N3 C38 1.382(9) . ?
N3 C42 1.486(11) . ?
N4 C37 1.345(8) . ?
N4 C39 1.395(8) . ?
N4 C45 1.488(11) . ?
C1 C2 1.375(8) . ?
C1 C5 1.464(7) . ?
C2 C3 1.460(8) . ?
C3 C12 1.374(10) . ?
C3 C4 1.423(8) . ?
C4 C9 1.395(8) . ?
C4 C5 1.418(8) . ?
C5 C6 1.370(8) . ?
C6 C7 1.428(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.420(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.424(12) . ?
C10 C11 1.351(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.430(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.397(9) . ?
C13 C18 1.409(7) . ?
C14 C15 1.403(10) . ?
C14 C19 1.544(10) . ?
C15 C16 1.385(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(9) . ?
C17 H17 0.9300 . ?
C18 C22 1.533(9) . ?
C19 C21 1.529(18) . ?
C19 C20 1.554(15) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.514(8) . ?
C22 C24 1.526(9) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.398(8) . ?
C25 C26 1.405(8) . ?
C26 C27 1.399(9) . ?
C26 C31 1.517(9) . ?
C27 C28 1.369(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.374(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(10) . ?
C29 H29 0.9300 . ?
C30 C34 1.535(9) . ?
C31 C33 1.503(13) . ?
C31 C32 1.517(13) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.486(13) . ?
C34 C35 1.508(12) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C38 C39 1.342(12) . ?
C38 C40 1.494(11) . ?
C39 C41 1.508(10) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C44 1.526(11) . ?
C42 C43 1.537(12) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C47 1.503(12) . ?
C45 C46 1.506(12) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C1S C2S 1.48(2) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2S C3S 1.360(11) . ?
C2S C7S 1.360(11) . ?
C3S C4S 1.360(11) . ?
C3S H3S 0.9300 . ?
C4S C5S 1.360(11) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.360(11) . ?
C5S H5S 0.9300 . ?
C6S C7S 1.360(11) . ?
C6S H6S 0.9300 . ?
C7S H7S 0.9300 . ?
