#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:38:40 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702988.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_7702988
loop_
_publ_author_name
'Goswami, Bhupendra'
'Yadav, Ravi'
'Schoo, Christoph'
'Roesky, Peter W.'
_publ_section_title
;
 Neutral and cationic enantiopure group 13 iminophosphonamide complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              675
_journal_page_last               681
_journal_paper_doi               10.1039/c9dt04082j
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         '2(C28 H28 Al0.5 N2 P), Cl4 Ga'
_chemical_formula_sum            'C56 H56 Al Cl4 Ga N4 P2'
_chemical_formula_weight         1085.48
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-25
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.6047(3)
_cell_length_b                   12.6047(3)
_cell_length_c                   58.597(2)
_cell_measurement_reflns_used    17239
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.39
_cell_volume                     8062.5(4)
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_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_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            20530
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.553
_diffrn_reflns_theta_max         25.553
_diffrn_reflns_theta_min         1.866
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0485
_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)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                6842
_reflns_number_total             9628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04082j2.cif
_cod_data_source_block           bg312
_cod_depositor_comments
'Adding full bibliography for 7702984--7702988.cif.'
_cod_original_cell_volume        8062.5(5)
_cod_database_code               7702988
_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   0.867
_shelx_estimated_absorpt_t_min   0.671
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30B, C31B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30B, C31B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H29A(0.6) H29(0.4) C30A(0.4) C31A(0.4) H31A(0.4) C32A(0.4)
 H32A(0.4) C33A(0.4) H33A(0.4) C34A(0.4) H34A(0.4) C35A(0.4) H35A(0.4)
 C30B(0.6) C31B(0.6) H31B(0.6) C32B(0.6) H32B(0.6) C33B(0.6) H33B(0.6)
 C34B(0.6) H34B(0.6) C35B(0.6) H35B(0.6)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C15(H15), C29(H29A), C29(H29), C43(H43)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C31A(H31A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B)
6.c Fitted hexagon refined as free rotating group:
 C30A(C31A,C32A,C33A,C34A,C35A), C30B(C31B,C32B,C33B,C34B,C35B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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
P1 P 0.68014(13) 1.000000 0.833333 0.0156(4) Uani 1 2 d S T P . .
Al1 Al 0.47760(15) 1.000000 0.833333 0.0157(5) Uani 1 2 d S T P . .
N1 N 0.5397(3) 0.8972(3) 0.82690(7) 0.0161(10) Uani 1 1 d . . . . .
C1 C 0.4945(4) 0.7712(4) 0.81871(9) 0.0207(12) Uani 1 1 d . . . . .
H1 H 0.533452 0.775422 0.803614 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5237(4) 0.6952(4) 0.83482(9) 0.0179(12) Uani 1 1 d . . . . .
P2 P 0.27607(13) 1.000000 0.833333 0.0185(4) Uani 1 2 d S T P . .
N2 N 0.3811(3) 1.0350(3) 0.81395(7) 0.0185(10) Uani 1 1 d . . . . .
C3 C 0.4991(4) 0.6893(4) 0.85796(9) 0.0237(13) Uani 1 1 d . . . . .
H3 H 0.462892 0.733783 0.863966 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5265(5) 0.6199(4) 0.87245(10) 0.0333(15) Uani 1 1 d . . . . .
H4 H 0.507851 0.616010 0.888242 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5810(5) 0.5559(5) 0.86402(12) 0.0365(16) Uani 1 1 d . . . . .
H5 H 0.601969 0.509935 0.874018 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6043(5) 0.5597(4) 0.84102(11) 0.0335(15) Uani 1 1 d . . . . .
H6 H 0.640438 0.515060 0.835062 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5754(4) 0.6280(4) 0.82651(10) 0.0266(14) Uani 1 1 d . . . . .
H7 H 0.591017 0.628976 0.810627 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3559(4) 0.7106(4) 0.81521(9) 0.0283(14) Uani 1 1 d . . . . .
H8A H 0.316428 0.707515 0.829801 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.324208 0.627154 0.809421 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.338326 0.758221 0.804187 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.7880(4) 1.0405(4) 0.81045(9) 0.0165(12) Uani 1 1 d . . . . .
C10 C 0.9128(4) 1.1093(4) 0.81507(9) 0.0197(12) Uani 1 1 d . . . . .
H10 H 0.940601 1.129949 0.830359 0.024 Uiso 1 1 calc R . . . .
C11 C 0.9961(4) 1.1473(4) 0.79738(10) 0.0237(13) Uani 1 1 d . . . . .
H11 H 1.081143 1.196043 0.800536 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9573(5) 1.1153(5) 0.77525(10) 0.0284(14) Uani 1 1 d . . . . .
H12 H 1.015842 1.139441 0.763309 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8351(5) 1.0491(5) 0.77027(9) 0.0258(13) Uani 1 1 d . . . . .
H13 H 0.808409 1.029071 0.754904 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7497(5) 1.0111(4) 0.78808(9) 0.0206(12) Uani 1 1 d . . . . .
H14 H 0.664612 0.964657 0.784757 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3638(4) 1.0352(4) 0.78891(9) 0.0202(12) Uani 1 1 d . . . . .
H15 H 0.280590 0.965380 0.785154 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3719(5) 1.1514(5) 0.77975(9) 0.0251(13) Uani 1 1 d . . . . .
C17 C 0.4731(5) 1.2636(5) 0.78439(10) 0.0375(16) Uani 1 1 d . . . . .
H17 H 0.535765 1.268057 0.794044 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4846(7) 1.3691(6) 0.77521(12) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.553984 1.446340 0.778686 0.064 Uiso 1 1 calc R . . . .
C19 C 0.3940(8) 1.3619(7) 0.76085(15) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.402234 1.434528 0.754260 0.098 Uiso 1 1 calc R . . . .
C20 C 0.2933(7) 1.2518(8) 0.75608(13) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.231080 1.248071 0.746381 0.089 Uiso 1 1 calc R . . . .
C21 C 0.2813(5) 1.1445(6) 0.76541(11) 0.0447(18) Uani 1 1 d . . . . .
H21 H 0.211701 1.067440 0.761962 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4580(4) 1.0128(4) 0.77688(9) 0.0244(13) Uani 1 1 d . . . . .
H22A H 0.540684 1.077336 0.781081 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.447470 1.013586 0.760326 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.446515 0.932964 0.781508 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.1270(4) 0.8811(4) 0.82423(9) 0.0169(12) Uani 1 1 d . . . . .
C24 C 0.0610(4) 0.9133(4) 0.80918(9) 0.0217(13) Uani 1 1 d . . . . .
H24 H 0.095364 0.995654 0.804135 0.026 Uiso 1 1 calc R . . . .
C25 C -0.0529(4) 0.8263(5) 0.80177(9) 0.0247(13) Uani 1 1 d . . . . .
H25 H -0.097076 0.849007 0.791664 0.030 Uiso 1 1 calc R . . . .
C26 C -0.1037(4) 0.7071(5) 0.80874(10) 0.0287(14) Uani 1 1 d . . . . .
H26 H -0.182828 0.647692 0.803514 0.034 Uiso 1 1 calc R . . . .
C27 C -0.0403(5) 0.6731(5) 0.82331(10) 0.0294(14) Uani 1 1 d . . . . .
H27 H -0.075942 0.590611 0.828369 0.035 Uiso 1 1 calc R . . . .
C28 C 0.0766(4) 0.7603(4) 0.83061(9) 0.0242(13) Uani 1 1 d . . . . .
H28 H 0.121910 0.736084 0.840088 0.029 Uiso 1 1 calc R . . . .
Ga1 Ga 0.53355(5) 0.72511(5) 0.73683(2) 0.03166(17) Uani 1 1 d . . . . .
Cl1 Cl 0.58925(15) 0.91181(13) 0.72728(3) 0.0493(4) Uani 1 1 d . . . . .
Cl2 Cl 0.65643(14) 0.72092(13) 0.76231(3) 0.0434(4) Uani 1 1 d . . . . .
Cl3 Cl 0.54205(18) 0.62606(15) 0.70751(3) 0.0650(5) Uani 1 1 d . . . . .
Cl4 Cl 0.35256(16) 0.64096(19) 0.75123(5) 0.0980(9) Uani 1 1 d . . . . .
Al2 Al 0.000000 0.73766(16) 0.666667 0.0183(5) Uani 1 2 d S T P . .
P3 P 0.000000 0.53598(14) 0.666667 0.0174(4) Uani 1 2 d S T P . .
N3 N 0.1090(3) 0.6778(3) 0.66871(7) 0.0181(10) Uani 1 1 d . . . . .
P4 P 0.000000 0.94065(14) 0.666667 0.0189(5) Uani 1 2 d S T P . .
N4 N 0.0305(3) 0.8679(3) 0.64735(7) 0.0182(10) Uani 1 1 d . . . . .
C29 C 0.2389(4) 0.7171(4) 0.67203(9) 0.0250(13) Uani 1 1 d . U . . .
H29A H 0.244662 0.678497 0.686545 0.030 Uiso 0.6 1 calc R . . A 2
H29 H 0.247918 0.674973 0.685742 0.030 Uiso 0.4 1 calc R . . B 1
C36 C 0.3120(5) 0.8551(5) 0.67560(12) 0.0473(19) Uani 1 1 d . . . . .
H36A H 0.309473 0.896645 0.661649 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.397167 0.879772 0.679210 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.276364 0.877756 0.688249 0.071 Uiso 1 1 calc GR . . . .
C37 C -0.0091(4) 0.4464(5) 0.69123(8) 0.0195(12) Uani 1 1 d . . . . .
C38 C 0.0434(5) 0.5054(5) 0.71172(9) 0.0298(14) Uani 1 1 d . . . . .
H38 H 0.090159 0.592271 0.712277 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0274(5) 0.4375(6) 0.73120(11) 0.0418(17) Uani 1 1 d . . . . .
H39 H 0.065862 0.477536 0.745044 0.050 Uiso 1 1 calc R . . . .
C40 C -0.0439(6) 0.3124(6) 0.73059(10) 0.0451(17) Uani 1 1 d . . . . .
H40 H -0.055802 0.266294 0.744125 0.054 Uiso 1 1 calc R . . . .
C41 C -0.0984(5) 0.2528(5) 0.71058(11) 0.0354(16) Uani 1 1 d . . . . .
H41 H -0.148768 0.166175 0.710393 0.043 Uiso 1 1 calc R . . . .
C42 C -0.0796(4) 0.3197(5) 0.69068(9) 0.0249(13) Uani 1 1 d . . . . .
H42 H -0.114816 0.278824 0.676733 0.030 Uiso 1 1 calc R . . . .
C43 C 0.0777(5) 0.9009(4) 0.62389(9) 0.0252(13) Uani 1 1 d . U . . .
H43 H 0.164433 0.918586 0.624034 0.030 Uiso 1 1 calc R . . . .
C44 C 0.0073(5) 0.7956(5) 0.60755(10) 0.0317(14) Uani 1 1 d . U . . .
C45 C 0.0675(6) 0.7652(5) 0.59140(10) 0.0425(16) Uani 1 1 d . U . . .
H45 H 0.154492 0.807927 0.591018 0.051 Uiso 1 1 calc R . . . .
C46 C 0.0015(8) 0.6723(6) 0.57571(11) 0.059(2) Uani 1 1 d . U . . .
H46 H 0.042788 0.653145 0.564281 0.071 Uiso 1 1 calc R . . . .
C47 C -0.1226(8) 0.6095(6) 0.57695(12) 0.068(2) Uani 1 1 d . U . . .
H47 H -0.167148 0.545858 0.566224 0.081 Uiso 1 1 calc R . . . .
C48 C -0.1860(7) 0.6338(6) 0.59293(13) 0.059(2) Uani 1 1 d . U . . .
H48 H -0.272862 0.587354 0.593573 0.070 Uiso 1 1 calc R . . . .
C49 C -0.1200(5) 0.7284(5) 0.60827(11) 0.0440(17) Uani 1 1 d . U . . .
H49 H -0.162578 0.747514 0.619433 0.053 Uiso 1 1 calc R . . . .
C50 C 0.0785(5) 1.0132(5) 0.61434(10) 0.0408(16) Uani 1 1 d . . . . .
H50A H -0.005117 0.999643 0.614296 0.061 Uiso 1 1 calc GR . . . .
H50B H 0.110342 1.027982 0.598698 0.061 Uiso 1 1 calc GR . . . .
H50C H 0.130850 1.084526 0.623841 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.1282(4) 1.0897(4) 0.67305(9) 0.0230(13) Uani 1 1 d . . . . .
C52 C 0.1125(5) 1.1777(5) 0.68490(9) 0.0283(14) Uani 1 1 d . . . . .
H52 H 0.032229 1.161314 0.688553 0.034 Uiso 1 1 calc R . . . .
C53 C 0.2129(5) 1.2882(5) 0.69131(10) 0.0368(16) Uani 1 1 d . . . . .
H53 H 0.202315 1.348078 0.699207 0.044 Uiso 1 1 calc R . . . .
C54 C 0.3289(6) 1.3097(5) 0.68598(12) 0.0519(19) Uani 1 1 d . . . . .
H54 H 0.398313 1.383828 0.690838 0.062 Uiso 1 1 calc R . . . .
C55 C 0.3459(5) 1.2260(5) 0.67379(13) 0.056(2) Uani 1 1 d . . . . .
H55 H 0.425923 1.244064 0.669553 0.067 Uiso 1 1 calc R . . . .
C56 C 0.2450(5) 1.1154(5) 0.66780(11) 0.0400(17) Uani 1 1 d . . . . .
H56 H 0.256633 1.056100 0.659915 0.048 Uiso 1 1 calc R . . . .
C30A C 0.300(3) 0.692(3) 0.6508(4) 0.032(6) Uani 0.4 1 d . U . C 1
C31A C 0.365(2) 0.630(2) 0.6525(3) 0.036(6) Uani 0.4 1 d G U . C 1
H31A H 0.377129 0.603974 0.666981 0.043 Uiso 0.4 1 calc R . . C 1
C32A C 0.413(2) 0.606(2) 0.6330(3) 0.053(7) Uani 0.4 1 d G U . C 1
H32A H 0.456927 0.563946 0.634146 0.064 Uiso 0.4 1 calc R . . C 1
C33A C 0.395(2) 0.645(2) 0.6118(2) 0.067(8) Uani 0.4 1 d G U . C 1
H33A H 0.427524 0.628514 0.598453 0.080 Uiso 0.4 1 calc R . . C 1
C34A C 0.330(2) 0.707(2) 0.6101(4) 0.104(11) Uani 0.4 1 d G U . C 1
H34A H 0.318323 0.733110 0.595596 0.124 Uiso 0.4 1 calc R . . C 1
C35A C 0.283(3) 0.731(3) 0.6296(5) 0.058(8) Uani 0.4 1 d G U . C 1
H35A H 0.238524 0.773140 0.628430 0.070 Uiso 0.4 1 calc R . . C 1
C30B C 0.2910(19) 0.6764(19) 0.6540(3) 0.027(4) Uani 0.6 1 d . U . C 2
C31B C 0.3443(16) 0.6071(17) 0.66021(19) 0.042(4) Uani 0.6 1 d G U . C 2
H31B H 0.342119 0.583521 0.675676 0.051 Uiso 0.6 1 calc R . . C 2
C32B C 0.4007(13) 0.5724(14) 0.6438(2) 0.055(4) Uani 0.6 1 d G U . C 2
H32B H 0.437068 0.525063 0.648061 0.066 Uiso 0.6 1 calc R . . C 2
C33B C 0.4039(12) 0.6070(12) 0.62118(18) 0.059(4) Uani 0.6 1 d G U . C 2
H33B H 0.442399 0.583250 0.609968 0.071 Uiso 0.6 1 calc R . . C 2
C34B C 0.3506(12) 0.6763(12) 0.6150(2) 0.050(4) Uani 0.6 1 d G U . C 2
H34B H 0.352780 0.699895 0.599490 0.060 Uiso 0.6 1 calc R . . C 2
C35B C 0.2942(16) 0.7110(16) 0.6314(3) 0.040(4) Uani 0.6 1 d G U . C 2
H35B H 0.257830 0.758354 0.627105 0.048 Uiso 0.6 1 calc R . . C 2
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'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 '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'
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 P1 Al1 46.52(14) 5_676 .
N1 P1 Al1 46.52(14) . .
N1 P1 N1 93.0(3) . 5_676
N1 P1 C9 115.3(2) . 5_676
N1 P1 C9 114.9(2) . .
N1 P1 C9 115.3(2) 5_676 .
N1 P1 C9 114.9(2) 5_676 5_676
C9 P1 Al1 128.01(16) . .
C9 P1 Al1 128.01(16) 5_676 .
C9 P1 C9 104.0(3) . 5_676
N1 Al1 P1 39.59(12) . .
N1 Al1 P1 39.59(12) 5_676 .
N1 Al1 N1 79.2(2) . 5_676
N1 Al1 P2 140.41(12) . .
N1 Al1 P2 140.41(12) 5_676 .
N1 Al1 N2 126.28(16) . 5_676
N1 Al1 N2 126.29(17) 5_676 5_676
N1 Al1 N2 126.29(17) . .
N1 Al1 N2 126.28(17) 5_676 .
P2 Al1 P1 180.0 . .
N2 Al1 P1 140.17(12) . .
N2 Al1 P1 140.18(12) 5_676 .
N2 Al1 P2 39.82(12) 5_676 .
N2 Al1 P2 39.83(12) . .
N2 Al1 N2 79.7(2) . 5_676
P1 N1 Al1 93.89(19) . .
C1 N1 P1 127.8(3) . .
C1 N1 Al1 138.3(3) . .
N1 C1 C2 113.1(4) . .
N1 C1 C8 108.2(4) . .
C2 C1 C8 110.2(4) . .
C3 C2 C1 121.6(4) . .
C3 C2 C7 118.2(5) . .
C7 C2 C1 120.2(5) . .
N2 P2 Al1 47.37(14) . .
N2 P2 Al1 47.36(14) 5_676 .
N2 P2 N2 94.7(3) . 5_676
N2 P2 C23 117.5(2) . 5_676
N2 P2 C23 117.5(2) 5_676 .
N2 P2 C23 112.8(2) 5_676 5_676
N2 P2 C23 112.8(2) . .
C23 P2 Al1 128.82(15) . .
C23 P2 Al1 128.82(15) 5_676 .
C23 P2 C23 102.4(3) . 5_676
P2 N2 Al1 92.8(2) . .
C15 N2 Al1 135.6(3) . .
C15 N2 P2 126.2(3) . .
C4 C3 C2 121.0(5) . .
C3 C4 C5 120.2(6) . .
C6 C5 C4 119.2(6) . .
C5 C6 C7 120.4(5) . .
C6 C7 C2 120.9(5) . .
C10 C9 P1 119.5(4) . .
C14 C9 P1 121.3(4) . .
C14 C9 C10 119.1(5) . .
C11 C10 C9 119.8(5) . .
C12 C11 C10 120.7(5) . .
C13 C12 C11 120.5(5) . .
C12 C13 C14 119.2(5) . .
C9 C14 C13 120.6(5) . .
N2 C15 C16 114.4(4) . .
N2 C15 C22 109.2(4) . .
C16 C15 C22 109.5(4) . .
C17 C16 C15 120.1(5) . .
C17 C16 C21 119.7(5) . .
C21 C16 C15 120.0(5) . .
C18 C17 C16 120.8(6) . .
C17 C18 C19 119.4(7) . .
C20 C19 C18 120.7(7) . .
C19 C20 C21 120.1(7) . .
C16 C21 C20 119.4(7) . .
C24 C23 P2 117.9(4) . .
C28 C23 P2 123.6(4) . .
C28 C23 C24 118.5(4) . .
C25 C24 C23 120.1(5) . .
C26 C25 C24 120.8(5) . .
C25 C26 C27 120.1(5) . .
C26 C27 C28 119.6(5) . .
C23 C28 C27 120.7(5) . .
Cl1 Ga1 Cl2 110.89(6) . .
Cl3 Ga1 Cl1 109.87(7) . .
Cl3 Ga1 Cl2 106.93(7) . .
Cl4 Ga1 Cl1 108.97(7) . .
Cl4 Ga1 Cl2 108.19(9) . .
Cl4 Ga1 Cl3 112.00(9) . .
P3 Al2 P4 180.0 . .
N3 Al2 P3 39.68(12) . .
N3 Al2 P3 39.69(12) 6_556 .
N3 Al2 N3 79.4(2) . 6_556
N3 Al2 P4 140.32(12) . .
N3 Al2 P4 140.31(12) 6_556 .
N4 Al2 P3 140.87(13) 6_556 .
N4 Al2 P3 140.86(13) . .
N4 Al2 N3 121.50(17) . .
N4 Al2 N3 121.50(17) 6_556 6_556
N4 Al2 N3 132.17(17) . 6_556
N4 Al2 N3 132.18(17) 6_556 .
N4 Al2 P4 39.14(13) . .
N4 Al2 P4 39.13(13) 6_556 .
N4 Al2 N4 78.3(3) 6_556 .
N3 P3 Al2 47.39(14) . .
N3 P3 Al2 47.39(14) 6_556 .
N3 P3 N3 94.8(3) . 6_556
N3 P3 C37 112.7(2) . .
N3 P3 C37 112.7(2) 6_556 6_556
N3 P3 C37 115.0(2) 6_556 .
N3 P3 C37 115.0(2) . 6_556
C37 P3 Al2 126.60(16) 6_556 .
C37 P3 Al2 126.60(16) . .
C37 P3 C37 106.8(3) . 6_556
P3 N3 Al2 92.93(18) . .
C29 N3 Al2 142.4(3) . .
C29 N3 P3 124.6(3) . .
N4 P4 Al2 46.78(15) 6_556 .
N4 P4 Al2 46.78(15) . .
N4 P4 N4 93.6(3) 6_556 .
N4 P4 C51 113.1(2) . .
N4 P4 C51 114.9(2) . 6_556
N4 P4 C51 114.9(2) 6_556 .
N4 P4 C51 113.1(2) 6_556 6_556
C51 P4 Al2 126.47(16) . .
C51 P4 Al2 126.47(16) 6_556 .
C51 P4 C51 107.1(3) . 6_556
P4 N4 Al2 94.1(2) . .
C43 N4 Al2 133.6(3) . .
C43 N4 P4 132.1(3) . .
N3 C29 C36 109.8(4) . .
N3 C29 C30A 113.8(14) . .
C36 C29 C30A 105.0(14) . .
C30B C29 N3 114.0(10) . .
C30B C29 C36 112.2(10) . .
C38 C37 P3 119.4(4) . .
C42 C37 P3 120.6(4) . .
C42 C37 C38 119.6(5) . .
C39 C38 C37 120.0(5) . .
C40 C39 C38 120.0(6) . .
C39 C40 C41 120.8(6) . .
C40 C41 C42 119.8(5) . .
C37 C42 C41 119.8(5) . .
N4 C43 C44 111.5(4) . .
N4 C43 C50 114.9(4) . .
C44 C43 C50 108.1(5) . .
C45 C44 C43 120.9(6) . .
C45 C44 C49 118.6(6) . .
C49 C44 C43 120.5(5) . .
C44 C45 C46 120.4(7) . .
C47 C46 C45 119.0(7) . .
C46 C47 C48 122.7(7) . .
C47 C48 C49 118.2(7) . .
C48 C49 C44 121.1(7) . .
C52 C51 P4 121.3(4) . .
C56 C51 P4 119.7(4) . .
C56 C51 C52 118.9(5) . .
C53 C52 C51 120.6(5) . .
C54 C53 C52 118.7(5) . .
C55 C54 C53 121.4(6) . .
C54 C55 C56 119.2(6) . .
C51 C56 C55 121.1(5) . .
C31A C30A C29 122.7(16) . .
C31A C30A C35A 120.0 . .
C35A C30A C29 117.2(16) . .
C30A C31A C32A 120.0 . .
C31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C35A C34A C33A 120.0 . .
C34A C35A C30A 120.0 . .
C31B C30B C29 118.2(11) . .
C31B C30B C35B 120.0 . .
C35B C30B C29 121.7(11) . .
C30B C31B C32B 120.0 . .
C33B C32B C31B 120.0 . .
C34B C33B C32B 120.0 . .
C33B C34B C35B 120.0 . .
C34B C35B C30B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 Al1 2.553(3) .
P1 N1 1.631(4) .
P1 N1 1.631(4) 5_676
P1 C9 1.792(5) 5_676
P1 C9 1.792(5) .
Al1 N1 1.857(4) 5_676
Al1 N1 1.857(4) .
Al1 P2 2.540(2) .
Al1 N2 1.871(4) 5_676
Al1 N2 1.871(4) .
N1 C1 1.474(6) .
C1 C2 1.517(6) .
C1 C8 1.531(6) .
C2 C3 1.385(7) .
C2 C7 1.389(6) .
P2 N2 1.629(4) 5_676
P2 N2 1.629(4) .
P2 C23 1.802(5) .
P2 C23 1.802(5) 5_676
N2 C15 1.483(6) .
C3 C4 1.380(7) .
C4 C5 1.386(7) .
C5 C6 1.375(8) .
C6 C7 1.382(7) .
C9 C10 1.392(6) .
C9 C14 1.382(7) .
C10 C11 1.379(7) .
C11 C12 1.373(7) .
C12 C13 1.367(7) .
C13 C14 1.401(7) .
C15 C16 1.515(6) .
C15 C22 1.524(6) .
C16 C17 1.378(7) .
C16 C21 1.384(7) .
C17 C18 1.374(8) .
C18 C19 1.384(10) .
C19 C20 1.362(10) .
C20 C21 1.396(8) .
C23 C24 1.405(6) .
C23 C28 1.376(6) .
C24 C25 1.370(7) .
C25 C26 1.369(7) .
C26 C27 1.376(7) .
C27 C28 1.393(7) .
Ga1 Cl1 2.1661(15) .
Ga1 Cl2 2.1707(17) .
Ga1 Cl3 2.1579(18) .
Ga1 Cl4 2.1499(18) .
Al2 P3 2.542(3) .
Al2 N3 1.873(4) 6_556
Al2 N3 1.873(4) .
Al2 P4 2.559(3) .
Al2 N4 1.869(4) 6_556
Al2 N4 1.869(4) .
P3 N3 1.625(4) .
P3 N3 1.625(4) 6_556
P3 C37 1.797(5) 6_556
P3 C37 1.797(5) .
N3 C29 1.467(6) .
P4 N4 1.619(4) .
P4 N4 1.619(4) 6_556
P4 C51 1.802(5) .
P4 C51 1.802(5) 6_556
N4 C43 1.473(6) .
C29 C36 1.522(7) .
C29 C30A 1.577(16) .
C29 C30B 1.466(11) .
C37 C38 1.393(7) .
C37 C42 1.386(7) .
C38 C39 1.379(7) .
C39 C40 1.371(8) .
C40 C41 1.376(8) .
C41 C42 1.388(7) .
C43 C44 1.513(7) .
C43 C50 1.518(7) .
C44 C45 1.382(8) .
C44 C49 1.391(8) .
C45 C46 1.390(8) .
C46 C47 1.357(10) .
C47 C48 1.362(10) .
C48 C49 1.389(8) .
C51 C52 1.404(7) .
C51 C56 1.375(7) .
C52 C53 1.386(7) .
C53 C54 1.382(7) .
C54 C55 1.376(8) .
C55 C56 1.382(7) .
C30A C31A 1.3900 .
C30A C35A 1.3900 .
C31A C32A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C30B C31B 1.3900 .
C30B C35B 1.3900 .
C31B C32B 1.3900 .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C34B C35B 1.3900 .
