#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:46:49 +0100 (vie 04 de feb de 2022) $
#$Revision: 272693 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/91/7709177.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_7709177
loop_
_publ_author_name
'Sharma, Mahendra K.'
'Wölper, Christoph'
'Schulz, Stephan'
_publ_section_title
;
 Selective 1,2 addition of polar X-H bonds to the Ga-P double bond of
 gallaphosphene L(Cl)GaPGaL.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1612
_journal_page_last               1616
_journal_paper_doi               10.1039/d1dt04299h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C65 H93 Cl Ga2 N5 P'
_chemical_formula_weight         1150.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difffmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.754(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6153(16)
_cell_length_b                   12.3232(8)
_cell_length_c                   24.0156(17)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.43
_cell_measurement_theta_min      3.69
_cell_volume                     6184.9(7)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            298081
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.645
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       tablet
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         13413
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0304
_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)+(0.0509P)²+2.5758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12380
_reflns_number_total             13413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04299h2.cif
_cod_data_source_block           mks_064m_sq
_cod_depositor_comments
'Adding full bibliography for 7709177--7709182.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709177
_shelx_shelxl_version_number     2017/1
_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   0.646
_shelx_estimated_absorpt_t_max   0.845
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.31462(2) -0.05101(2) 0.33805(2) 0.01597(5) Uani 1 1 d D . . . .
Ga2 Ga 0.22543(2) 0.17830(2) 0.23129(2) 0.01563(5) Uani 1 1 d D . . . .
Cl1 Cl 0.34520(4) 0.06882(13) 0.41400(6) 0.0236(2) Uani 0.558(3) 1 d D . P A 1
N5 N 0.2964(4) 0.2688(6) 0.2913(4) 0.0216(3) Uani 0.558(3) 1 d D . P A 1
H5E H 0.314260 0.236807 0.329930 0.032 Uiso 0.558(3) 1 d R U P A 1
H5F H 0.281180 0.335472 0.293876 0.032 Uiso 0.558(3) 1 d R U P A 1
N5' N 0.3323(3) 0.0625(7) 0.4054(4) 0.0236(2) Uani 0.442(3) 1 d D . P A 2
H5'A H 0.372966 0.054474 0.436840 0.035 Uiso 0.442(3) 1 d R U P A 2
H5'C H 0.327586 0.129923 0.388302 0.035 Uiso 0.442(3) 1 d R U P A 2
Cl1' Cl 0.29720(12) 0.28635(16) 0.29746(12) 0.0216(3) Uani 0.442(3) 1 d D . P A
2
P1 P 0.23569(2) -0.00901(3) 0.23795(2) 0.01942(7) Uani 1 1 d D . . . .
H1 H 0.2781(18) -0.009(3) 0.2144(18) 0.043(10) Uiso 0.558(3) 1 d D . P A 1
H1' H 0.190(2) -0.024(4) 0.256(2) 0.040(12) Uiso 0.442(3) 1 d D . P A 2
N1 N 0.29132(5) -0.18293(9) 0.36919(5) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.39588(5) -0.10955(9) 0.34716(5) 0.0177(2) Uani 1 1 d . . . . .
N3 N 0.21250(5) 0.22785(9) 0.14798(5) 0.0169(2) Uani 1 1 d . . . . .
N4 N 0.14418(5) 0.23950(9) 0.22221(5) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.33699(7) -0.24677(11) 0.41082(6) 0.0203(2) Uani 1 1 d . . . . .
C2 C 0.40127(7) -0.24063(11) 0.42424(6) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.430641 -0.280516 0.459880 0.026 Uiso 1 1 calc R U . . .
C3 C 0.42769(6) -0.18290(11) 0.39159(6) 0.0201(3) Uani 1 1 d . . . . .
C4 C 0.32090(8) -0.33167(12) 0.44656(7) 0.0280(3) Uani 1 1 d . . . . .
H4A H 0.278477 -0.361929 0.419294 0.042 Uiso 1 1 calc R U . . .
H4B H 0.320877 -0.298422 0.483623 0.042 Uiso 1 1 calc R U . . .
H4C H 0.352888 -0.389765 0.459972 0.042 Uiso 1 1 calc R U . . .
C5 C 0.49629(7) -0.20989(13) 0.40832(8) 0.0292(3) Uani 1 1 d . . . . .
H5A H 0.501296 -0.210044 0.370037 0.044 Uiso 1 1 calc R U . . .
H5B H 0.507139 -0.281700 0.428054 0.044 Uiso 1 1 calc R U . . .
H5C H 0.524851 -0.155393 0.437691 0.044 Uiso 1 1 calc R U . . .
C6 C 0.22517(6) -0.20652(11) 0.35123(6) 0.0193(2) Uani 1 1 d . . . . .
C7 C 0.19710(7) -0.16655(11) 0.38745(6) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.13255(7) -0.18993(13) 0.36753(7) 0.0276(3) Uani 1 1 d . . . . .
H8 H 0.112559 -0.163355 0.391175 0.033 Uiso 1 1 calc R U . . .
C9 C 0.09731(7) -0.25093(13) 0.31412(7) 0.0288(3) Uani 1 1 d . . . . .
H9 H 0.053504 -0.265870 0.301351 0.035 Uiso 1 1 calc R U . . .
C10 C 0.12582(7) -0.29030(12) 0.27921(7) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.101288 -0.332745 0.242778 0.032 Uiso 1 1 calc R U . . .
C11 C 0.18989(7) -0.26879(11) 0.29653(6) 0.0219(3) Uani 1 1 d . . . . .
C12 C 0.23396(7) -0.09893(12) 0.44649(6) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.279671 -0.095940 0.455197 0.029 Uiso 1 1 calc R U . . .
C13 C 0.23206(9) -0.14841(15) 0.50424(7) 0.0336(3) Uani 1 1 d . . . . .
H13A H 0.188269 -0.145042 0.498684 0.050 Uiso 1 1 calc R U . . .
H13B H 0.260655 -0.107535 0.541947 0.050 Uiso 1 1 calc R U . . .
H13C H 0.246031 -0.224253 0.508953 0.050 Uiso 1 1 calc R U . . .
C14 C 0.20819(8) 0.01711(13) 0.43612(7) 0.0292(3) Uani 1 1 d . . . . .
H14A H 0.207831 0.046982 0.398138 0.044 Uiso 1 1 calc R U . . .
H14B H 0.235670 0.061870 0.472492 0.044 Uiso 1 1 calc R U . . .
H14C H 0.164560 0.016872 0.431086 0.044 Uiso 1 1 calc R U . . .
C15 C 0.22061(7) -0.31476(12) 0.25830(7) 0.0256(3) Uani 1 1 d . . . . .
H15 H 0.258735 -0.268921 0.266816 0.031 Uiso 1 1 calc R U . . .
C16 C 0.24426(9) -0.43091(14) 0.27882(9) 0.0364(4) Uani 1 1 d . . . . .
H16A H 0.207979 -0.477339 0.272250 0.055 Uiso 1 1 calc R U . . .
H16B H 0.275697 -0.431277 0.323490 0.055 Uiso 1 1 calc R U . . .
H16C H 0.264223 -0.458403 0.253838 0.055 Uiso 1 1 calc R U . . .
C17 C 0.17588(9) -0.31173(14) 0.18745(8) 0.0353(4) Uani 1 1 d . . . . .
H17A H 0.199019 -0.336481 0.164897 0.053 Uiso 1 1 calc R U . . .
H17B H 0.160789 -0.237309 0.174670 0.053 Uiso 1 1 calc R U . . .
H17C H 0.139178 -0.359451 0.177369 0.053 Uiso 1 1 calc R U . . .
C18 C 0.42456(6) -0.06692(11) 0.31005(6) 0.0190(2) Uani 1 1 d . . . . .
C19 C 0.47043(6) 0.01606(11) 0.33345(6) 0.0212(3) Uani 1 1 d . . . . .
C20 C 0.49636(7) 0.05272(12) 0.29519(7) 0.0260(3) Uani 1 1 d . . . . .
H20 H 0.527558 0.108779 0.310069 0.031 Uiso 1 1 calc R U . . .
C21 C 0.47761(7) 0.00915(13) 0.23602(7) 0.0281(3) Uani 1 1 d . . . . .
H21 H 0.495982 0.035256 0.210819 0.034 Uiso 1 1 calc R U . . .
C22 C 0.43216(7) -0.07229(13) 0.21359(7) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.419568 -0.101645 0.172925 0.030 Uiso 1 1 calc R U . . .
C23 C 0.40451(6) -0.11208(11) 0.24964(6) 0.0205(2) Uani 1 1 d . . . . .
C24 C 0.49325(7) 0.06778(12) 0.39808(7) 0.0235(3) Uani 1 1 d . . . . .
H24 H 0.474624 0.025868 0.421316 0.028 Uiso 1 1 calc R U . . .
C25 C 0.56663(7) 0.06516(14) 0.43704(7) 0.0323(3) Uani 1 1 d . . . . .
H25A H 0.581776 -0.009694 0.439989 0.048 Uiso 1 1 calc R U . . .
H25B H 0.579136 0.093194 0.479375 0.048 Uiso 1 1 calc R U . . .
H25C H 0.585693 0.110332 0.416570 0.048 Uiso 1 1 calc R U . . .
C26 C 0.47034(7) 0.18546(12) 0.39214(7) 0.0290(3) Uani 1 1 d . . . . .
H26A H 0.490470 0.229012 0.372042 0.043 Uiso 1 1 calc R U . . .
H26B H 0.482162 0.214713 0.434074 0.043 Uiso 1 1 calc R U . . .
H26C H 0.423735 0.187995 0.366484 0.043 Uiso 1 1 calc R U . . .
C27 C 0.35566(7) -0.20348(12) 0.22535(7) 0.0235(3) Uani 1 1 d . . . . .
H27 H 0.322747 -0.187695 0.239398 0.028 Uiso 1 1 calc R U . . .
C28 C 0.38570(9) -0.31375(13) 0.25343(8) 0.0348(3) Uani 1 1 d . . . . .
H28A H 0.353844 -0.371230 0.233646 0.052 Uiso 1 1 calc R U . . .
H28B H 0.400048 -0.313296 0.298852 0.052 Uiso 1 1 calc R U . . .
H28C H 0.422359 -0.327084 0.245716 0.052 Uiso 1 1 calc R U . . .
C29 C 0.32073(8) -0.21163(15) 0.15366(7) 0.0346(3) Uani 1 1 d . . . . .
H29A H 0.285735 -0.264227 0.140760 0.052 Uiso 1 1 calc R U . . .
H29B H 0.350739 -0.235477 0.138540 0.052 Uiso 1 1 calc R U . . .
H29C H 0.303284 -0.140427 0.135687 0.052 Uiso 1 1 calc R U . . .
C30 C 0.17890(6) 0.31724(11) 0.12249(6) 0.0188(2) Uani 1 1 d . . . . .
C31 C 0.13889(6) 0.36722(10) 0.14339(6) 0.0191(2) Uani 1 1 d . . . . .
H31 H 0.123242 0.437089 0.126524 0.023 Uiso 1 1 calc R U . . .
C32 C 0.11915(6) 0.32671(10) 0.18616(6) 0.0174(2) Uani 1 1 d . . . . .
C33 C 0.18213(7) 0.37073(13) 0.06742(7) 0.0259(3) Uani 1 1 d . . . . .
H33A H 0.186851 0.314989 0.040769 0.039 Uiso 1 1 calc R U . . .
H33B H 0.218901 0.420010 0.082988 0.039 Uiso 1 1 calc R U . . .
H33C H 0.142719 0.411875 0.042788 0.039 Uiso 1 1 calc R U . . .
C34 C 0.06523(7) 0.38843(12) 0.18922(7) 0.0229(3) Uani 1 1 d . . . . .
H34A H 0.042360 0.431463 0.150791 0.034 Uiso 1 1 calc R U . . .
H34B H 0.082868 0.436781 0.225825 0.034 Uiso 1 1 calc R U . . .
H34C H 0.035571 0.336986 0.193019 0.034 Uiso 1 1 calc R U . . .
C35 C 0.24495(6) 0.17381(11) 0.11758(6) 0.0196(3) Uani 1 1 d . . . . .
C36 C 0.30548(7) 0.21006(12) 0.12763(6) 0.0234(3) Uani 1 1 d . . . . .
C37 C 0.33528(7) 0.15303(14) 0.09802(7) 0.0300(3) Uani 1 1 d . . . . .
H37 H 0.376451 0.175237 0.104565 0.036 Uiso 1 1 calc R U . . .
C38 C 0.30617(8) 0.06533(14) 0.05954(8) 0.0330(3) Uani 1 1 d . . . . .
H38 H 0.327270 0.027987 0.039874 0.040 Uiso 1 1 calc R U . . .
C39 C 0.24605(8) 0.03155(14) 0.04952(7) 0.0301(3) Uani 1 1 d . . . . .
H39 H 0.226150 -0.028395 0.022558 0.036 Uiso 1 1 calc R U . . .
C40 C 0.21447(7) 0.08430(12) 0.07845(6) 0.0231(3) Uani 1 1 d . . . . .
C41 C 0.33847(7) 0.30757(13) 0.16817(7) 0.0264(3) Uani 1 1 d . . . . .
H41 H 0.308589 0.341259 0.182039 0.032 Uiso 1 1 calc R U . . .
C42 C 0.35513(8) 0.39342(15) 0.13166(9) 0.0354(4) Uani 1 1 d . . . . .
H42A H 0.388296 0.364895 0.121991 0.053 Uiso 1 1 calc R U . . .
H42B H 0.370910 0.459127 0.157314 0.053 Uiso 1 1 calc R U . . .
H42C H 0.316786 0.410944 0.092393 0.053 Uiso 1 1 calc R U . . .
C43 C 0.39946(8) 0.27367(15) 0.22701(8) 0.0355(4) Uani 1 1 d . . . . .
H43A H 0.430276 0.243660 0.214496 0.053 Uiso 1 1 calc R U . . .
H43B H 0.388898 0.218552 0.250120 0.053 Uiso 1 1 calc R U . . .
H43C H 0.418183 0.337105 0.254021 0.053 Uiso 1 1 calc R U . . .
C44 C 0.14818(7) 0.04798(12) 0.06657(7) 0.0258(3) Uani 1 1 d . . . . .
H44 H 0.144500 0.064441 0.105538 0.031 Uiso 1 1 calc R U . . .
C45 C 0.09550(7) 0.11239(14) 0.01269(7) 0.0320(3) Uani 1 1 d . . . . .
H45A H 0.099048 0.101244 -0.025975 0.048 Uiso 1 1 calc R U . . .
H45B H 0.100302 0.189757 0.023348 0.048 Uiso 1 1 calc R U . . .
H45C H 0.053506 0.087312 0.006262 0.048 Uiso 1 1 calc R U . . .
C46 C 0.13692(9) -0.07365(14) 0.05441(8) 0.0377(4) Uani 1 1 d . . . . .
H46A H 0.096434 -0.093768 0.053689 0.056 Uiso 1 1 calc R U . . .
H46B H 0.172092 -0.113816 0.087944 0.056 Uiso 1 1 calc R U . . .
H46C H 0.135011 -0.091446 0.013802 0.056 Uiso 1 1 calc R U . . .
C47 C 0.11445(6) 0.19826(11) 0.25863(6) 0.0172(2) Uani 1 1 d . . . . .
C48 C 0.12629(6) 0.24797(11) 0.31600(6) 0.0197(2) Uani 1 1 d . . . . .
C49 C 0.09323(7) 0.20834(13) 0.34723(7) 0.0249(3) Uani 1 1 d . . . . .
H49 H 0.099254 0.241991 0.385191 0.030 Uiso 1 1 calc R U . . .
C50 C 0.05189(7) 0.12101(13) 0.32385(7) 0.0268(3) Uani 1 1 d . . . . .
H50 H 0.029641 0.095768 0.345641 0.032 Uiso 1 1 calc R U . . .
C51 C 0.04280(7) 0.07026(12) 0.26886(7) 0.0241(3) Uani 1 1 d . . . . .
H51 H 0.015509 0.008781 0.254051 0.029 Uiso 1 1 calc R U . . .
C52 C 0.07332(6) 0.10841(11) 0.23484(6) 0.0189(2) Uani 1 1 d . . . . .
C53 C 0.17369(7) 0.34082(11) 0.34496(6) 0.0218(3) Uani 1 1 d . . . . .
H53 H 0.188226 0.364078 0.313781 0.026 Uiso 1 1 calc R U . . .
C54 C 0.14425(8) 0.43992(12) 0.36071(8) 0.0294(3) Uani 1 1 d . . . . .
H54A H 0.105731 0.462873 0.322997 0.044 Uiso 1 1 calc R U . . .
H54B H 0.175346 0.499430 0.375338 0.044 Uiso 1 1 calc R U . . .
H54C H 0.132888 0.420626 0.393845 0.044 Uiso 1 1 calc R U . . .
C55 C 0.23256(7) 0.30252(13) 0.40455(7) 0.0283(3) Uani 1 1 d . . . . .
H55A H 0.251168 0.238982 0.394636 0.042 Uiso 1 1 calc R U . . .
H55B H 0.219837 0.283110 0.436719 0.042 Uiso 1 1 calc R U . . .
H55C H 0.264309 0.360993 0.420401 0.042 Uiso 1 1 calc R U . . .
C56 C 0.05948(6) 0.05704(11) 0.17214(6) 0.0217(3) Uani 1 1 d . . . . .
H56 H 0.098151 0.068490 0.166030 0.026 Uiso 1 1 calc R U . . .
C57 C 0.00332(8) 0.11379(13) 0.11761(7) 0.0303(3) Uani 1 1 d . . . . .
H57A H -0.003365 0.081703 0.077668 0.045 Uiso 1 1 calc R U . . .
H57B H 0.012864 0.191262 0.117971 0.045 Uiso 1 1 calc R U . . .
H57C H -0.035467 0.104734 0.122301 0.045 Uiso 1 1 calc R U . . .
C58 C 0.04765(8) -0.06527(13) 0.16969(8) 0.0323(3) Uani 1 1 d . . . . .
H58A H 0.007043 -0.079100 0.170239 0.048 Uiso 1 1 calc R U . . .
H58B H 0.082605 -0.100000 0.206245 0.048 Uiso 1 1 calc R U . . .
H58C H 0.045704 -0.095112 0.131011 0.048 Uiso 1 1 calc R U . . .
C1_1 C 0.02203(15) 0.5586(3) 0.00228(14) 0.0315(7) Uani 0.5 1 d D . P B -1
C2_1 C 0.0260(6) 0.4783(7) -0.0350(5) 0.0328(14) Uani 0.5 1 d D . P B -1
H2_1 H 0.050509 0.490064 -0.056453 0.039 Uiso 0.5 1 calc R U P B -1
C3_1 C -0.0054(2) 0.3789(4) -0.04207(18) 0.0493(9) Uani 0.5 1 d D . P B -1
H3_1 H -0.001581 0.322686 -0.067148 0.059 Uiso 0.5 1 calc R U P B -1
C4_1 C -0.0421(3) 0.3650(5) -0.0118(3) 0.0621(17) Uani 0.5 1 d D . P B -1
H4_1 H -0.063907 0.298262 -0.016152 0.074 Uiso 0.5 1 calc R U P B -1
C5_1 C -0.04756(18) 0.4474(4) 0.02527(19) 0.0476(10) Uani 0.5 1 d D . P B -1
H5_1 H -0.072946 0.437167 0.046039 0.057 Uiso 0.5 1 calc R U P B -1
C6_1 C -0.0153(6) 0.5448(7) 0.0313(6) 0.0351(15) Uani 0.5 1 d D . P B -1
H6_1 H -0.019273 0.601923 0.055845 0.042 Uiso 0.5 1 calc R U P B -1
C7_1 C 0.0576(3) 0.6633(5) 0.0102(3) 0.0469(12) Uani 0.5 1 d D . P B -1
H7A_1 H 0.061041 0.678602 -0.028158 0.070 Uiso 0.5 1 calc R U P B -1
H7B_1 H 0.100509 0.657086 0.045943 0.070 Uiso 0.5 1 calc R U P B -1
H7C_1 H 0.034365 0.722376 0.017912 0.070 Uiso 0.5 1 calc R U P B -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'
Cl Cl 0.3639 0.7018 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 94.91(5) . . ?
N2 Ga1 N5' 109.7(2) . . ?
N1 Ga1 N5' 104.9(3) . . ?
N2 Ga1 Cl1 103.21(4) . . ?
N1 Ga1 Cl1 106.38(5) . . ?
N2 Ga1 P1 118.07(3) . . ?
N1 Ga1 P1 110.28(3) . . ?
N5' Ga1 P1 116.2(2) . . ?
Cl1 Ga1 P1 120.54(4) . . ?
N5 Ga2 N3 104.1(3) . . ?
N5 Ga2 N4 108.4(2) . . ?
N3 Ga2 N4 94.94(4) . . ?
N3 Ga2 Cl1' 104.65(8) . . ?
N4 Ga2 Cl1' 103.58(6) . . ?
N5 Ga2 P1 119.1(3) . . ?
N3 Ga2 P1 109.85(3) . . ?
N4 Ga2 P1 116.90(3) . . ?
Cl1' Ga2 P1 122.83(7) . . ?
Ga1 P1 Ga2 107.594(14) . . ?
C1 N1 C6 119.36(11) . . ?
C1 N1 Ga1 119.98(9) . . ?
C6 N1 Ga1 120.47(8) . . ?
C3 N2 C18 119.28(11) . . ?
C3 N2 Ga1 119.72(9) . . ?
C18 N2 Ga1 120.76(8) . . ?
C30 N3 C35 119.53(11) . . ?
C30 N3 Ga2 120.04(9) . . ?
C35 N3 Ga2 120.11(8) . . ?
C32 N4 C47 118.89(10) . . ?
C32 N4 Ga2 119.55(9) . . ?
C47 N4 Ga2 121.28(8) . . ?
N1 C1 C2 123.56(12) . . ?
N1 C1 C4 120.35(12) . . ?
C2 C1 C4 116.10(12) . . ?
C1 C2 C3 128.04(12) . . ?
N2 C3 C2 124.09(12) . . ?
N2 C3 C5 119.78(12) . . ?
C2 C3 C5 116.12(12) . . ?
C7 C6 C11 121.53(13) . . ?
C7 C6 N1 120.08(12) . . ?
C11 C6 N1 118.39(12) . . ?
C8 C7 C6 117.97(13) . . ?
C8 C7 C12 119.42(13) . . ?
C6 C7 C12 122.61(12) . . ?
C9 C8 C7 121.27(14) . . ?
C8 C9 C10 120.01(14) . . ?
C9 C10 C11 121.23(14) . . ?
C10 C11 C6 117.98(13) . . ?
C10 C11 C15 120.36(13) . . ?
C6 C11 C15 121.63(12) . . ?
C7 C12 C14 110.44(12) . . ?
C7 C12 C13 112.33(13) . . ?
C14 C12 C13 109.99(12) . . ?
C11 C15 C17 112.73(13) . . ?
C11 C15 C16 111.03(12) . . ?
C17 C15 C16 109.89(13) . . ?
C19 C18 C23 121.68(12) . . ?
C19 C18 N2 120.91(12) . . ?
C23 C18 N2 117.40(12) . . ?
C20 C19 C18 117.77(13) . . ?
C20 C19 C24 118.63(13) . . ?
C18 C19 C24 123.59(12) . . ?
C21 C20 C19 121.43(14) . . ?
C22 C21 C20 120.04(13) . . ?
C21 C22 C23 121.11(13) . . ?
C22 C23 C18 117.97(13) . . ?
C22 C23 C27 120.89(12) . . ?
C18 C23 C27 121.12(12) . . ?
C19 C24 C26 111.03(12) . . ?
C19 C24 C25 111.97(12) . . ?
C26 C24 C25 108.98(12) . . ?
C23 C27 C29 113.34(12) . . ?
C23 C27 C28 111.97(12) . . ?
C29 C27 C28 109.48(13) . . ?
N3 C30 C31 123.82(12) . . ?
N3 C30 C33 120.15(12) . . ?
C31 C30 C33 116.02(12) . . ?
C30 C31 C32 127.95(12) . . ?
N4 C32 C31 124.36(12) . . ?
N4 C32 C34 120.13(11) . . ?
C31 C32 C34 115.51(11) . . ?
C36 C35 C40 121.69(13) . . ?
C36 C35 N3 120.18(12) . . ?
C40 C35 N3 118.13(12) . . ?
C37 C36 C35 117.66(14) . . ?
C37 C36 C41 119.67(13) . . ?
C35 C36 C41 122.67(13) . . ?
C38 C37 C36 121.45(14) . . ?
C37 C38 C39 120.09(14) . . ?
C38 C39 C40 120.98(15) . . ?
C39 C40 C35 118.12(14) . . ?
C39 C40 C44 120.78(14) . . ?
C35 C40 C44 121.08(12) . . ?
C36 C41 C43 110.95(13) . . ?
C36 C41 C42 111.78(13) . . ?
C43 C41 C42 109.46(12) . . ?
C40 C44 C46 113.38(14) . . ?
C40 C44 C45 111.42(12) . . ?
C46 C44 C45 110.25(13) . . ?
C52 C47 C48 121.55(12) . . ?
C52 C47 N4 117.99(11) . . ?
C48 C47 N4 120.46(12) . . ?
C49 C48 C47 117.75(13) . . ?
C49 C48 C53 119.50(12) . . ?
C47 C48 C53 122.75(12) . . ?
C50 C49 C48 121.23(13) . . ?
C49 C50 C51 120.31(13) . . ?
C50 C51 C52 120.81(13) . . ?
C51 C52 C47 118.27(12) . . ?
C51 C52 C56 120.43(12) . . ?
C47 C52 C56 121.23(11) . . ?
C48 C53 C55 110.43(12) . . ?
C48 C53 C54 112.87(12) . . ?
C55 C53 C54 109.40(12) . . ?
C52 C56 C58 113.52(12) . . ?
C52 C56 C57 110.95(11) . . ?
C58 C56 C57 110.32(12) . . ?
C2_1 C1_1 C6_1 120.0(5) . . ?
C2_1 C1_1 C7_1 120.0(4) . . ?
C6_1 C1_1 C7_1 119.9(5) . . ?
C1_1 C2_1 C3_1 121.3(5) . . ?
C4_1 C3_1 C2_1 118.2(5) . . ?
C3_1 C4_1 C5_1 120.9(4) . . ?
C6_1 C5_1 C4_1 119.0(5) . . ?
C1_1 C6_1 C5_1 120.4(6) . . ?
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 1.9647(11) . ?
Ga1 N1 1.9718(11) . ?
Ga1 N5' 2.029(8) . ?
Ga1 Cl1 2.1913(14) . ?
Ga1 P1 2.3125(4) . ?
Ga2 N5 1.970(7) . ?
Ga2 N3 1.9748(11) . ?
Ga2 N4 1.9769(10) . ?
Ga2 Cl1' 2.159(2) . ?
Ga2 P1 2.3187(4) . ?
N1 C1 1.3332(17) . ?
N1 C6 1.4434(17) . ?
N2 C3 1.3316(17) . ?
N2 C18 1.4462(17) . ?
N3 C30 1.3287(17) . ?
N3 C35 1.4439(16) . ?
N4 C32 1.3332(17) . ?
N4 C47 1.4450(16) . ?
C1 C2 1.399(2) . ?
C1 C4 1.5099(19) . ?
C2 C3 1.402(2) . ?
C3 C5 1.5133(18) . ?
C6 C7 1.4054(19) . ?
C6 C11 1.4105(19) . ?
C7 C8 1.399(2) . ?
C7 C12 1.521(2) . ?
C8 C9 1.381(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.395(2) . ?
C11 C15 1.5200(19) . ?
C12 C14 1.528(2) . ?
C12 C13 1.535(2) . ?
C15 C17 1.529(2) . ?
C15 C16 1.532(2) . ?
C18 C19 1.4027(19) . ?
C18 C23 1.4139(18) . ?
C19 C20 1.395(2) . ?
C19 C24 1.5254(19) . ?
C20 C21 1.385(2) . ?
C21 C22 1.382(2) . ?
C22 C23 1.394(2) . ?
C23 C27 1.5209(19) . ?
C24 C26 1.531(2) . ?
C24 C25 1.539(2) . ?
C27 C29 1.527(2) . ?
C27 C28 1.536(2) . ?
C30 C31 1.4021(19) . ?
C30 C33 1.5110(17) . ?
C31 C32 1.4027(18) . ?
C32 C34 1.5139(17) . ?
C35 C36 1.4069(19) . ?
C35 C40 1.410(2) . ?
C36 C37 1.400(2) . ?
C36 C41 1.514(2) . ?
C37 C38 1.379(3) . ?
C38 C39 1.389(2) . ?
C39 C40 1.394(2) . ?
C40 C44 1.522(2) . ?
C41 C43 1.533(2) . ?
C41 C42 1.538(2) . ?
C44 C46 1.527(2) . ?
C44 C45 1.534(2) . ?
C47 C52 1.4068(19) . ?
C47 C48 1.4117(18) . ?
C48 C49 1.3986(19) . ?
C48 C53 1.5235(19) . ?
C49 C50 1.384(2) . ?
C50 C51 1.385(2) . ?
C51 C52 1.3984(18) . ?
C52 C56 1.5222(19) . ?
C53 C55 1.533(2) . ?
C53 C54 1.5372(19) . ?
C56 C58 1.529(2) . ?
C56 C57 1.531(2) . ?
C1_1 C2_1 1.366(8) . ?
C1_1 C6_1 1.366(7) . ?
C1_1 C7_1 1.502(6) . ?
C2_1 C3_1 1.400(7) . ?
C3_1 C4_1 1.375(8) . ?
C4_1 C5_1 1.396(8) . ?
C5_1 C6_1 1.392(7) . ?
