#------------------------------------------------------------------------------
#$Date: 2019-07-08 09:44:50 +0300 (Mon, 08 Jul 2019) $
#$Revision: 216805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/19/1551997.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_1551997
loop_
_publ_author_name
'Manuel Alcarazo'
'Christian W. Lehmann'
'Anakuthil Anoop'
'Walter Thiel'
'Alois Furstner'
_publ_section_title
;
 Coordination chemistry at carbon
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              295
_journal_page_last               301
_journal_paper_doi               10.1038/nchem.248
_journal_volume                  1
_journal_year                    2009
_chemical_compound_source        DCM/pentane
_chemical_formula_moiety         'C24 H26 Cl3 Ga N O P'
_chemical_formula_sum            'C24 H26 Cl3 Ga N O P'
_chemical_formula_weight         551.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     patterson
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.7142(3)
_cell_length_b                   36.4547(10)
_cell_length_c                   14.5834(4)
_cell_measurement_reflns_used    210185
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      2.91
_cell_volume                     5134.9(3)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 18.18
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            101874
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.46
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker AXS (2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.267
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.093
_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     565
_refine_ls_number_reflns         11767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+14.8709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                9515
_reflns_number_total             11767
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.248-s7.cif
_cod_data_source_block           6207
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (106 times).

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (94 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (52 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (66 times).

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1551997
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
C1 C 0.5168(3) 0.97249(8) 1.2362(2) 0.0172(6) Uani 1 1 d . . .
C2 C 0.4712(3) 0.99877(8) 1.2941(2) 0.0188(6) Uani 1 1 d . . .
C3 C 0.5656(4) 1.05615(9) 1.3553(3) 0.0310(8) Uani 1 1 d . . .
H3A H 0.4723 1.0653 1.3393 0.037 Uiso 1 1 calc R . .
H3B H 0.6235 1.0651 1.3099 0.037 Uiso 1 1 calc R . .
C4 C 0.6207(4) 1.06932(12) 1.4499(3) 0.0429(10) Uani 1 1 d . . .
H4A H 0.5622 1.0606 1.4942 0.064 Uiso 1 1 calc R . .
H4B H 0.6223 1.0957 1.4506 0.064 Uiso 1 1 calc R . .
H4C H 0.7129 1.0601 1.4651 0.064 Uiso 1 1 calc R . .
C5 C 0.2869(4) 1.02047(10) 1.3842(2) 0.0289(7) Uani 1 1 d . . .
H5A H 0.3598 1.0183 1.4339 0.043 Uiso 1 1 calc R . .
H5B H 0.2109 1.0050 1.3963 0.043 Uiso 1 1 calc R . .
H5C H 0.2563 1.0455 1.3792 0.043 Uiso 1 1 calc R . .
C6 C 0.2315(3) 1.00536(10) 1.2204(2) 0.0251(7) Uani 1 1 d . . .
H6A H 0.2742 1.0021 1.1645 0.038 Uiso 1 1 calc R . .
H6B H 0.1751 1.0270 1.2154 0.038 Uiso 1 1 calc R . .
H6C H 0.1748 0.9844 1.2301 0.038 Uiso 1 1 calc R . .
C11 C 0.7213(3) 0.94748(8) 1.1225(2) 0.0163(6) Uani 1 1 d . . .
C12 C 0.8336(3) 0.92499(9) 1.1102(2) 0.0234(7) Uani 1 1 d . . .
H12 H 0.8982 0.9195 1.1601 0.028 Uiso 1 1 calc R . .
C13 C 0.8494(4) 0.91070(10) 1.0237(2) 0.0274(7) Uani 1 1 d . . .
H13 H 0.9247 0.8957 1.0158 0.033 Uiso 1 1 calc R . .
C14 C 0.7541(4) 0.91862(10) 0.9491(2) 0.0277(7) Uani 1 1 d . . .
H14 H 0.7648 0.9087 0.8915 0.033 Uiso 1 1 calc R . .
C15 C 0.6423(4) 0.94140(9) 0.9600(2) 0.0254(7) Uani 1 1 d . . .
H15 H 0.5784 0.9468 0.9097 0.030 Uiso 1 1 calc R . .
C16 C 0.6259(3) 0.95607(9) 1.0464(2) 0.0201(6) Uani 1 1 d . . .
H16 H 0.5518 0.9716 1.0536 0.024 Uiso 1 1 calc R . .
C21 C 0.7982(3) 1.00912(8) 1.2404(2) 0.0165(6) Uani 1 1 d . . .
C22 C 0.8114(3) 1.02949(8) 1.1607(2) 0.0213(6) Uani 1 1 d . . .
H22 H 0.7695 1.0214 1.1040 0.026 Uiso 1 1 calc R . .
C23 C 0.8873(3) 1.06196(9) 1.1663(2) 0.0260(7) Uani 1 1 d . . .
H23 H 0.8960 1.0755 1.1132 0.031 Uiso 1 1 calc R . .
C24 C 0.9500(3) 1.07422(9) 1.2508(3) 0.0272(7) Uani 1 1 d . . .
H24 H 1.0000 1.0960 1.2544 0.033 Uiso 1 1 calc R . .
C25 C 0.9380(3) 1.05380(9) 1.3300(2) 0.0239(7) Uani 1 1 d . . .
H25 H 0.9801 1.0619 1.3866 0.029 Uiso 1 1 calc R . .
C26 C 0.8633(3) 1.02133(9) 1.3250(2) 0.0213(6) Uani 1 1 d . . .
H26 H 0.8566 1.0076 1.3781 0.026 Uiso 1 1 calc R . .
C31 C 0.7703(3) 0.93854(8) 1.3261(2) 0.0162(6) Uani 1 1 d . . .
C32 C 0.9131(3) 0.93257(9) 1.3423(2) 0.0194(6) Uani 1 1 d . . .
H32 H 0.9726 0.9434 1.3043 0.023 Uiso 1 1 calc R . .
C33 C 0.9657(3) 0.91038(9) 1.4151(2) 0.0222(6) Uani 1 1 d . . .
H33 H 1.0604 0.9059 1.4250 0.027 Uiso 1 1 calc R . .
C34 C 0.8772(3) 0.89485(9) 1.4734(2) 0.0223(6) Uani 1 1 d . . .
H34 H 0.9130 0.8803 1.5227 0.027 Uiso 1 1 calc R . .
C35 C 0.7362(3) 0.90101(9) 1.4583(2) 0.0223(6) Uani 1 1 d . . .
H35 H 0.6774 0.8906 1.4974 0.027 Uiso 1 1 calc R . .
C36 C 0.6822(3) 0.92260(8) 1.3850(2) 0.0191(6) Uani 1 1 d . . .
H36 H 0.5872 0.9265 1.3749 0.023 Uiso 1 1 calc R . .
C41 C 0.7241(3) 0.77838(9) 0.7172(3) 0.0248(7) Uani 1 1 d . . .
C42 C 0.7839(4) 0.74755(10) 0.6861(3) 0.0369(9) Uani 1 1 d . . .
C43 C 0.7101(4) 0.68264(12) 0.6632(3) 0.0419(10) Uani 1 1 d . . .
H43A H 0.8047 0.6754 0.6829 0.050 Uiso 1 1 calc R . .
H43B H 0.6531 0.6779 0.7126 0.050 Uiso 1 1 calc R . .
C44 C 0.6563(5) 0.66366(14) 0.5782(4) 0.0579(13) Uani 1 1 d . . .
H44A H 0.5616 0.6706 0.5617 0.087 Uiso 1 1 calc R . .
H44B H 0.6615 0.6376 0.5880 0.087 Uiso 1 1 calc R . .
H44C H 0.7105 0.6703 0.5294 0.087 Uiso 1 1 calc R . .
C45 C 0.9880(4) 0.72089(12) 0.6263(4) 0.0602(15) Uani 1 1 d . . .
H45A H 0.9218 0.7165 0.5738 0.090 Uiso 1 1 calc R . .
H45B H 1.0291 0.6981 0.6476 0.090 Uiso 1 1 calc R . .
H45C H 1.0587 0.7371 0.6093 0.090 Uiso 1 1 calc R . .
C46 C 1.0081(4) 0.74908(12) 0.7812(4) 0.0501(12) Uani 1 1 d . . .
H46A H 1.0636 0.7695 0.7657 0.075 Uiso 1 1 calc R . .
H46B H 1.0672 0.7291 0.8028 0.075 Uiso 1 1 calc R . .
H46C H 0.9526 0.7563 0.8289 0.075 Uiso 1 1 calc R . .
C51 C 0.4966(3) 0.81318(8) 0.7919(2) 0.0200(6) Uani 1 1 d . . .
C52 C 0.5813(4) 0.81592(9) 0.8755(2) 0.0259(7) Uani 1 1 d . . .
H52 H 0.6600 0.8014 0.8861 0.031 Uiso 1 1 calc R . .
C53 C 0.5476(4) 0.84039(10) 0.9427(2) 0.0318(8) Uani 1 1 d . . .
H53 H 0.6050 0.8426 0.9977 0.038 Uiso 1 1 calc R . .
C54 C 0.4291(4) 0.86155(11) 0.9280(3) 0.0365(9) Uani 1 1 d . . .
H54 H 0.4067 0.8779 0.9732 0.044 Uiso 1 1 calc R . .
C55 C 0.3445(4) 0.85839(11) 0.8464(3) 0.0381(9) Uani 1 1 d . . .
H55 H 0.2640 0.8723 0.8372 0.046 Uiso 1 1 calc R . .
C56 C 0.3779(4) 0.83460(10) 0.7779(3) 0.0302(8) Uani 1 1 d . . .
H56 H 0.3209 0.8330 0.7226 0.036 Uiso 1 1 calc R . .
C61 C 0.4565(3) 0.73820(9) 0.7325(3) 0.0266(7) Uani 1 1 d . . .
C62 C 0.4546(4) 0.72775(10) 0.8245(3) 0.0323(8) Uani 1 1 d . . .
H62 H 0.4945 0.7429 0.8714 0.039 Uiso 1 1 calc R . .
C63 C 0.3935(4) 0.69492(10) 0.8466(3) 0.0375(9) Uani 1 1 d . . .
H63 H 0.3925 0.6882 0.9080 0.045 Uiso 1 1 calc R . .
C64 C 0.3343(4) 0.67233(10) 0.7773(3) 0.0385(9) Uani 1 1 d . . .
H64 H 0.2934 0.6503 0.7920 0.046 Uiso 1 1 calc R . .
C65 C 0.3359(4) 0.68235(10) 0.6862(3) 0.0366(9) Uani 1 1 d . . .
H65 H 0.2959 0.6670 0.6398 0.044 Uiso 1 1 calc R . .
C66 C 0.3969(3) 0.71537(9) 0.6628(3) 0.0302(8) Uani 1 1 d . . .
H66 H 0.3977 0.7220 0.6013 0.036 Uiso 1 1 calc R . .
C71 C 0.4690(3) 0.79606(9) 0.5943(2) 0.0231(7) Uani 1 1 d . . .
C72 C 0.5563(4) 0.80915(10) 0.5313(2) 0.0295(8) Uani 1 1 d . . .
H72 H 0.6518 0.8082 0.5455 0.035 Uiso 1 1 calc R . .
C73 C 0.4998(5) 0.82358(11) 0.4477(3) 0.0393(9) Uani 1 1 d . . .
H73 H 0.5580 0.8325 0.4061 0.047 Uiso 1 1 calc R . .
C74 C 0.3577(5) 0.82493(11) 0.4256(3) 0.0407(10) Uani 1 1 d . . .
H74 H 0.3206 0.8350 0.3698 0.049 Uiso 1 1 calc R . .
C75 C 0.2705(4) 0.81112(11) 0.4869(3) 0.0354(8) Uani 1 1 d . . .
H75 H 0.1751 0.8116 0.4716 0.043 Uiso 1 1 calc R . .
C76 C 0.3253(4) 0.79669(10) 0.5707(2) 0.0279(7) Uani 1 1 d . . .
H76 H 0.2667 0.7874 0.6115 0.033 Uiso 1 1 calc R . .
N1 N 0.3385(3) 1.00918(7) 1.29800(19) 0.0214(5) Uani 1 1 d . . .
N2 N 0.9183(3) 0.73760(9) 0.7000(3) 0.0473(10) Uani 1 1 d . . .
O1 O 0.5654(2) 1.01573(6) 1.35641(15) 0.0214(5) Uani 1 1 d . . .
O2 O 0.7020(3) 0.72445(8) 0.6325(2) 0.0493(8) Uani 1 1 d . . .
P1 P 0.69541(8) 0.96753(2) 1.23286(5) 0.01465(15) Uani 1 1 d . . .
P2 P 0.54341(8) 0.78086(2) 0.70687(6) 0.02074(17) Uani 1 1 d . . .
Cl1 Cl 0.52278(8) 0.87882(2) 1.18518(6) 0.02342(16) Uani 1 1 d . . .
Cl2 Cl 0.26382(9) 0.91587(2) 1.30345(6) 0.03131(19) Uani 1 1 d . . .
Cl3 Cl 0.26582(9) 0.93453(2) 1.06542(6) 0.02958(18) Uani 1 1 d . . .
Cl4 Cl 0.94410(9) 0.83648(3) 0.86961(6) 0.0349(2) Uani 1 1 d . . .
Cl5 Cl 0.70998(8) 0.87395(2) 0.69660(5) 0.02035(15) Uani 1 1 d . . .
Cl6 Cl 0.99364(8) 0.82318(2) 0.63578(6) 0.02702(17) Uani 1 1 d . . .
Ga1 Ga 0.39954(3) 0.929424(9) 1.19606(2) 0.01823(8) Uani 1 1 d . . .
Ga2 Ga 0.83323(3) 0.824099(9) 0.73386(2) 0.01811(8) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 118.2(2) . . y
C2 C1 Ga1 121.1(2) . . y
P1 C1 Ga1 116.63(16) . . y
N1 C2 O1 114.8(3) . . y
N1 C2 C1 126.2(3) . . y
O1 C2 C1 119.0(3) . . y
O1 C3 C4 108.0(3) . . y
O1 C3 H3A 110.1 . . n
C4 C3 H3A 110.1 . . n
O1 C3 H3B 110.1 . . n
C4 C3 H3B 110.1 . . n
H3A C3 H3B 108.4 . . n
C3 C4 H4A 109.5 . . n
C3 C4 H4B 109.5 . . n
H4A C4 H4B 109.5 . . n
C3 C4 H4C 109.5 . . n
H4A C4 H4C 109.5 . . n
H4B C4 H4C 109.5 . . n
N1 C5 H5A 109.5 . . n
N1 C5 H5B 109.5 . . n
H5A C5 H5B 109.5 . . n
N1 C5 H5C 109.5 . . n
H5A C5 H5C 109.5 . . n
H5B C5 H5C 109.5 . . n
N1 C6 H6A 109.5 . . n
N1 C6 H6B 109.5 . . n
H6A C6 H6B 109.5 . . n
N1 C6 H6C 109.5 . . n
H6A C6 H6C 109.5 . . n
H6B C6 H6C 109.5 . . n
C12 C11 C16 119.4(3) . . y
C12 C11 P1 122.5(2) . . y
C16 C11 P1 118.1(2) . . y
C13 C12 C11 120.1(3) . . y
C13 C12 H12 119.9 . . n
C11 C12 H12 119.9 . . n
C14 C13 C12 120.5(3) . . y
C14 C13 H13 119.8 . . n
C12 C13 H13 119.8 . . n
C13 C14 C15 120.1(3) . . y
C13 C14 H14 120.0 . . n
C15 C14 H14 120.0 . . n
C14 C15 C16 119.9(3) . . y
C14 C15 H15 120.0 . . n
C16 C15 H15 120.0 . . n
C15 C16 C11 120.0(3) . . y
C15 C16 H16 120.0 . . n
C11 C16 H16 120.0 . . n
C22 C21 C26 119.5(3) . . y
C22 C21 P1 119.6(2) . . y
C26 C21 P1 120.9(2) . . y
C23 C22 C21 119.9(3) . . y
C23 C22 H22 120.1 . . n
C21 C22 H22 120.1 . . n
C24 C23 C22 120.4(3) . . y
C24 C23 H23 119.8 . . n
C22 C23 H23 119.8 . . n
C23 C24 C25 119.8(3) . . y
C23 C24 H24 120.1 . . n
C25 C24 H24 120.1 . . n
C26 C25 C24 120.2(3) . . y
C26 C25 H25 119.9 . . n
C24 C25 H25 119.9 . . n
C25 C26 C21 120.2(3) . . y
C25 C26 H26 119.9 . . n
C21 C26 H26 119.9 . . n
C32 C31 C36 119.5(3) . . y
C32 C31 P1 121.9(2) . . y
C36 C31 P1 118.6(2) . . y
C33 C32 C31 119.7(3) . . y
C33 C32 H32 120.1 . . n
C31 C32 H32 120.1 . . n
C32 C33 C34 120.2(3) . . y
C32 C33 H33 119.9 . . n
C34 C33 H33 119.9 . . n
C35 C34 C33 120.1(3) . . y
C35 C34 H34 119.9 . . n
C33 C34 H34 119.9 . . n
C34 C35 C36 120.2(3) . . y
C34 C35 H35 119.9 . . n
C36 C35 H35 119.9 . . n
C35 C36 C31 120.2(3) . . y
C35 C36 H36 119.9 . . n
C31 C36 H36 119.9 . . n
C42 C41 P2 118.3(3) . . y
C42 C41 Ga2 119.6(2) . . y
P2 C41 Ga2 119.18(17) . . y
N2 C42 O2 114.9(3) . . y
N2 C42 C41 127.7(4) . . y
O2 C42 C41 117.4(3) . . y
C44 C43 O2 102.3(4) . . y
C44 C43 H43A 111.3 . . n
O2 C43 H43A 111.3 . . n
C44 C43 H43B 111.3 . . n
O2 C43 H43B 111.3 . . n
H43A C43 H43B 109.2 . . n
C43 C44 H44A 109.5 . . n
C43 C44 H44B 109.5 . . n
H44A C44 H44B 109.5 . . n
C43 C44 H44C 109.5 . . n
H44A C44 H44C 109.5 . . n
H44B C44 H44C 109.5 . . n
N2 C45 H45A 109.5 . . n
N2 C45 H45B 109.5 . . n
H45A C45 H45B 109.5 . . n
N2 C45 H45C 109.5 . . n
H45A C45 H45C 109.5 . . n
H45B C45 H45C 109.5 . . n
N2 C46 H46A 109.5 . . n
N2 C46 H46B 109.5 . . n
H46A C46 H46B 109.5 . . n
N2 C46 H46C 109.5 . . n
H46A C46 H46C 109.5 . . n
H46B C46 H46C 109.5 . . n
C56 C51 C52 119.3(3) . . y
C56 C51 P2 122.1(3) . . y
C52 C51 P2 118.5(2) . . y
C53 C52 C51 119.9(3) . . y
C53 C52 H52 120.0 . . n
C51 C52 H52 120.0 . . n
C54 C53 C52 120.3(3) . . y
C54 C53 H53 119.9 . . n
C52 C53 H53 119.9 . . n
C55 C54 C53 119.8(3) . . y
C55 C54 H54 120.1 . . n
C53 C54 H54 120.1 . . n
C54 C55 C56 120.7(4) . . y
C54 C55 H55 119.7 . . n
C56 C55 H55 119.7 . . n
C55 C56 C51 120.0(3) . . y
C55 C56 H56 120.0 . . n
C51 C56 H56 120.0 . . n
C66 C61 C62 119.4(3) . . y
C66 C61 P2 121.7(3) . . y
C62 C61 P2 118.8(3) . . y
C63 C62 C61 120.5(4) . . y
C63 C62 H62 119.8 . . n
C61 C62 H62 119.8 . . n
C64 C63 C62 119.9(4) . . y
C64 C63 H63 120.0 . . n
C62 C63 H63 120.0 . . n
C65 C64 C63 120.0(4) . . y
C65 C64 H64 120.0 . . n
C63 C64 H64 120.0 . . n
C64 C65 C66 120.7(4) . . y
C64 C65 H65 119.6 . . n
C66 C65 H65 119.6 . . n
C61 C66 C65 119.4(4) . . y
C61 C66 H66 120.3 . . n
C65 C66 H66 120.3 . . n
C72 C71 C76 119.4(3) . . y
C72 C71 P2 119.3(3) . . y
C76 C71 P2 121.2(3) . . y
C73 C72 C71 119.8(4) . . y
C73 C72 H72 120.1 . . n
C71 C72 H72 120.1 . . n
C74 C73 C72 120.6(4) . . y
C74 C73 H73 119.7 . . n
C72 C73 H73 119.7 . . n
C73 C74 C75 119.9(4) . . y
C73 C74 H74 120.1 . . n
C75 C74 H74 120.1 . . n
C76 C75 C74 120.2(4) . . y
C76 C75 H75 119.9 . . n
C74 C75 H75 119.9 . . n
C75 C76 C71 120.1(3) . . y
C75 C76 H76 119.9 . . n
C71 C76 H76 119.9 . . n
C2 N1 C6 123.0(3) . . y
C2 N1 C5 122.1(3) . . y
C6 N1 C5 114.4(3) . . y
C42 N2 C46 122.1(4) . . y
C42 N2 C45 121.2(4) . . y
C46 N2 C45 115.7(3) . . y
C2 O1 C3 116.5(2) . . y
C42 O2 C43 115.3(3) . . y
C1 P1 C11 107.38(14) . . y
C1 P1 C21 116.94(14) . . y
C11 P1 C21 105.29(14) . . y
C1 P1 C31 111.03(14) . . y
C11 P1 C31 110.45(14) . . y
C21 P1 C31 105.57(14) . . y
C41 P2 C51 107.41(16) . . y
C41 P2 C71 113.20(16) . . y
C51 P2 C71 108.57(15) . . y
C41 P2 C61 114.84(15) . . y
C51 P2 C61 105.06(15) . . y
C71 P2 C61 107.32(16) . . y
C1 Ga1 Cl3 117.07(9) . . y
C1 Ga1 Cl2 109.53(9) . . y
Cl3 Ga1 Cl2 106.95(4) . . y
C1 Ga1 Cl1 112.42(9) . . y
Cl3 Ga1 Cl1 106.42(3) . . y
Cl2 Ga1 Cl1 103.45(3) . . y
C41 Ga2 Cl4 119.29(11) . . y
C41 Ga2 Cl5 113.16(10) . . y
Cl4 Ga2 Cl5 104.66(3) . . y
C41 Ga2 Cl6 108.14(10) . . y
Cl4 Ga2 Cl6 105.83(4) . . y
Cl5 Ga2 Cl6 104.61(3) . . y
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
C1 C2 1.381(4) . y
C1 P1 1.750(3) . y
C1 Ga1 1.991(3) . y
C2 N1 1.351(4) . y
C2 O1 1.366(4) . y
C3 O1 1.474(4) . y
C3 C4 1.504(5) . y
C3 H3A 0.9700 . n
C3 H3B 0.9700 . n
C4 H4A 0.9600 . n
C4 H4B 0.9600 . n
C4 H4C 0.9600 . n
C5 N1 1.461(4) . y
C5 H5A 0.9600 . n
C5 H5B 0.9600 . n
C5 H5C 0.9600 . n
C6 N1 1.459(4) . y
C6 H6A 0.9600 . n
C6 H6B 0.9600 . n
C6 H6C 0.9600 . n
C11 C12 1.392(4) . y
C11 C16 1.403(4) . y
C11 P1 1.810(3) . y
C12 C13 1.389(4) . y
C12 H12 0.9300 . n
C13 C14 1.381(5) . y
C13 H13 0.9300 . n
C14 C15 1.390(5) . y
C14 H14 0.9300 . n
C15 C16 1.393(4) . y
C15 H15 0.9300 . n
C16 H16 0.9300 . n
C21 C22 1.396(4) . y
C21 C26 1.399(4) . y
C21 P1 1.812(3) . y
C22 C23 1.392(4) . y
C22 H22 0.9300 . n
C23 C24 1.389(5) . y
C23 H23 0.9300 . n
C24 C25 1.390(5) . y
C24 H24 0.9300 . n
C25 C26 1.386(5) . y
C25 H25 0.9300 . n
C26 H26 0.9300 . n
C31 C32 1.400(4) . y
C31 C36 1.402(4) . y
C31 P1 1.812(3) . y
C32 C33 1.389(4) . y
C32 H32 0.9300 . n
C33 C34 1.393(5) . y
C33 H33 0.9300 . n
C34 C35 1.382(5) . y
C34 H34 0.9300 . n
C35 C36 1.385(4) . y
C35 H35 0.9300 . n
C36 H36 0.9300 . n
C41 C42 1.365(5) . y
C41 P2 1.747(3) . y
C41 Ga2 1.977(3) . y
C42 N2 1.349(5) . y
C42 O2 1.349(5) . y
C43 C44 1.465(6) . y
C43 O2 1.588(5) . y
C43 H43A 0.9700 . n
C43 H43B 0.9700 . n
C44 H44A 0.9600 . n
C44 H44B 0.9600 . n
C44 H44C 0.9600 . n
C45 N2 1.462(6) . y
C45 H45A 0.9600 . n
C45 H45B 0.9600 . n
C45 H45C 0.9600 . n
C46 N2 1.455(6) . y
C46 H46A 0.9600 . n
C46 H46B 0.9600 . n
C46 H46C 0.9600 . n
C51 C56 1.390(5) . y
C51 C52 1.399(5) . y
C51 P2 1.804(3) . y
C52 C53 1.389(5) . y
C52 H52 0.9300 . n
C53 C54 1.383(6) . y
C53 H53 0.9300 . n
C54 C55 1.377(6) . y
C54 H54 0.9300 . n
C55 C56 1.388(5) . y
C55 H55 0.9300 . n
C56 H56 0.9300 . n
C61 C66 1.390(5) . y
C61 C62 1.398(5) . y
C61 P2 1.827(3) . y
C62 C63 1.389(5) . y
C62 H62 0.9300 . n
C63 C64 1.381(6) . y
C63 H63 0.9300 . n
C64 C65 1.379(6) . y
C64 H64 0.9300 . n
C65 C66 1.400(5) . y
C65 H65 0.9300 . n
C66 H66 0.9300 . n
C71 C72 1.398(5) . y
C71 C76 1.402(5) . y
C71 P2 1.809(4) . y
C72 C73 1.386(6) . y
C72 H72 0.9300 . n
C73 C74 1.385(6) . y
C73 H73 0.9300 . n
C74 C75 1.390(6) . y
C74 H74 0.9300 . n
C75 C76 1.384(5) . y
C75 H75 0.9300 . n
C76 H76 0.9300 . n
Cl1 Ga1 2.2142(8) . y
Cl2 Ga1 2.2082(9) . y
Cl3 Ga1 2.1963(9) . y
Cl4 Ga2 2.1972(9) . y
Cl5 Ga2 2.2120(8) . y
Cl6 Ga2 2.2250(9) . y
