#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:46:49 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272693 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709180.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_7709180
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            'C71 H96 Cl Ga2 N4 P S'
_chemical_formula_weight         1243.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.1677(8)
_cell_length_b                   18.8932(4)
_cell_length_c                   16.6565(3)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.41
_cell_measurement_theta_min      2.45
_cell_volume                     13269.9(4)
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_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(v2019.1-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            467617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_min         1.895
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.71
_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    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         25352
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+9.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20032
_reflns_number_total             25352
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04299h2.cif
_cod_data_source_block           mks_033m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709177--7709182.cif.
;
_cod_database_code               7709180
_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   0.850
_shelx_estimated_absorpt_t_max   0.864
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.12919(2) 0.38080(2) 0.98599(2) 0.01101(3) Uani 1 1 d . . . . .
Ga2 Ga 0.13085(2) 0.17854(2) 1.01577(2) 0.01282(3) Uani 1 1 d . . . . .
Cl1 Cl 0.12659(2) 0.36926(2) 0.85413(2) 0.01625(6) Uani 1 1 d . . . . .
S1 S 0.10118(2) 0.19491(2) 0.90467(2) 0.01951(7) Uani 1 1 d . . . . .
P1 P 0.14148(2) 0.28882(2) 1.07233(2) 0.01627(7) Uani 1 1 d . . . . .
H1 H 0.1736(10) 0.291(2) 1.053(2) 0.119(14) Uiso 1 1 d . . . . .
N1 N 0.09257(3) 0.44180(6) 1.00882(7) 0.01283(19) Uani 1 1 d . . . . .
N2 N 0.16126(3) 0.45488(6) 0.99923(6) 0.0131(2) Uani 1 1 d . . . . .
N3 N 0.16723(3) 0.11670(6) 0.99252(7) 0.0136(2) Uani 1 1 d . . . . .
N4 N 0.11275(3) 0.11608(6) 1.09885(7) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.09450(3) 0.51027(7) 0.98947(8) 0.0142(2) Uani 1 1 d . . . . .
C2 C 0.12287(3) 0.54471(7) 0.96818(8) 0.0162(2) Uani 1 1 d . . . . .
H2 H 0.120553 0.589618 0.943196 0.019 Uiso 1 1 calc R U . . .
C3 C 0.15406(3) 0.52128(7) 0.97911(8) 0.0145(2) Uani 1 1 d . . . . .
C4 C 0.06528(3) 0.55616(8) 0.99083(9) 0.0198(3) Uani 1 1 d . . . . .
H4A H 0.055400 0.556094 0.937575 0.030 Uiso 1 1 calc R U . . .
H4B H 0.071202 0.604648 1.005380 0.030 Uiso 1 1 calc R U . . .
H4C H 0.050236 0.537581 1.030414 0.030 Uiso 1 1 calc R U . . .
C5 C 0.18033(3) 0.57480(8) 0.96886(9) 0.0194(3) Uani 1 1 d . . . . .
H5A H 0.192845 0.562905 0.921159 0.029 Uiso 1 1 calc R U . . .
H5B H 0.194048 0.574140 1.016340 0.029 Uiso 1 1 calc R U . . .
H5C H 0.171141 0.622109 0.962417 0.029 Uiso 1 1 calc R U . . .
C6 C 0.06277(3) 0.41279(7) 1.03793(8) 0.0131(2) Uani 1 1 d . . . . .
C7 C 0.03847(3) 0.39500(7) 0.98361(8) 0.0149(2) Uani 1 1 d . . . . .
C8 C 0.01041(3) 0.36634(8) 1.01507(9) 0.0177(2) Uani 1 1 d . . . . .
H8 H -0.006291 0.353877 0.979502 0.021 Uiso 1 1 calc R U . . .
C9 C 0.00650(3) 0.35583(8) 1.09634(9) 0.0195(3) Uani 1 1 d . . . . .
H9 H -0.012721 0.336275 1.116199 0.023 Uiso 1 1 calc R U . . .
C10 C 0.03058(3) 0.37378(8) 1.14904(9) 0.0182(3) Uani 1 1 d . . . . .
H10 H 0.027721 0.366167 1.204949 0.022 Uiso 1 1 calc R U . . .
C11 C 0.05903(3) 0.40291(7) 1.12137(8) 0.0147(2) Uani 1 1 d . . . . .
C12 C 0.04051(3) 0.40694(8) 0.89350(8) 0.0170(2) Uani 1 1 d . . . . .
H12 H 0.060758 0.432492 0.881778 0.020 Uiso 1 1 calc R U . . .
C13 C 0.01277(4) 0.45322(9) 0.86431(10) 0.0243(3) Uani 1 1 d . . . . .
H13A H 0.016783 0.468550 0.809033 0.036 Uiso 1 1 calc R U . . .
H13B H 0.010792 0.494815 0.899108 0.036 Uiso 1 1 calc R U . . .
H13C H -0.006933 0.425757 0.866218 0.036 Uiso 1 1 calc R U . . .
C14 C 0.04076(4) 0.33694(9) 0.84721(10) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.042208 0.346597 0.789522 0.036 Uiso 1 1 calc R U . . .
H14B H 0.021170 0.310821 0.858425 0.036 Uiso 1 1 calc R U . . .
H14C H 0.059043 0.308581 0.864055 0.036 Uiso 1 1 calc R U . . .
C15 C 0.08451(3) 0.42600(8) 1.18043(8) 0.0181(3) Uani 1 1 d . . . . .
H15 H 0.105549 0.415916 1.155187 0.022 Uiso 1 1 calc R U . . .
C16 C 0.08286(5) 0.50594(9) 1.19624(11) 0.0306(4) Uani 1 1 d . . . . .
H16A H 0.087552 0.531635 1.146534 0.046 Uiso 1 1 calc R U . . .
H16B H 0.098428 0.518787 1.237422 0.046 Uiso 1 1 calc R U . . .
H16C H 0.061537 0.518448 1.214869 0.046 Uiso 1 1 calc R U . . .
C17 C 0.08332(5) 0.38601(11) 1.25995(10) 0.0351(4) Uani 1 1 d . . . . .
H17A H 0.083524 0.334963 1.249530 0.053 Uiso 1 1 calc R U . . .
H17B H 0.063869 0.398609 1.288819 0.053 Uiso 1 1 calc R U . . .
H17C H 0.101792 0.398774 1.292581 0.053 Uiso 1 1 calc R U . . .
C18 C 0.19267(3) 0.43776(7) 1.02753(8) 0.0143(2) Uani 1 1 d . . . . .
C19 C 0.21626(3) 0.41570(7) 0.97356(8) 0.0139(2) Uani 1 1 d . . . . .
C20 C 0.24535(3) 0.39391(8) 1.00516(9) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.261313 0.376716 0.969939 0.021 Uiso 1 1 calc R U . . .
C21 C 0.25137(4) 0.39689(8) 1.08666(9) 0.0210(3) Uani 1 1 d . . . . .
H21 H 0.271442 0.382581 1.106878 0.025 Uiso 1 1 calc R U . . .
C22 C 0.22815(4) 0.42071(9) 1.13882(9) 0.0213(3) Uani 1 1 d . . . . .
H22 H 0.232688 0.423723 1.194582 0.026 Uiso 1 1 calc R U . . .
C23 C 0.19823(3) 0.44039(8) 1.11103(8) 0.0182(3) Uani 1 1 d . . . . .
C24 C 0.21186(3) 0.41622(7) 0.88318(8) 0.0145(2) Uani 1 1 d . . . . .
H24 H 0.191030 0.438953 0.870617 0.017 Uiso 1 1 calc R U . . .
C25 C 0.23832(3) 0.45961(8) 0.84316(9) 0.0199(3) Uani 1 1 d . . . . .
H25A H 0.234283 0.462839 0.785337 0.030 Uiso 1 1 calc R U . . .
H25B H 0.258790 0.436396 0.852288 0.030 Uiso 1 1 calc R U . . .
H25C H 0.238769 0.507281 0.866336 0.030 Uiso 1 1 calc R U . . .
C26 C 0.21161(4) 0.34074(8) 0.84985(10) 0.0221(3) Uani 1 1 d . . . . .
H26A H 0.206604 0.341979 0.792415 0.033 Uiso 1 1 calc R U . . .
H26B H 0.195538 0.312754 0.878131 0.033 Uiso 1 1 calc R U . . .
H26C H 0.232509 0.319142 0.857678 0.033 Uiso 1 1 calc R U . . .
C27 C 0.17258(4) 0.46512(11) 1.16863(9) 0.0276(4) Uani 1 1 d . . . . .
H27 H 0.151688 0.452479 1.144095 0.033 Uiso 1 1 calc R U . . .
C28 C 0.17300(5) 0.54550(11) 1.17951(10) 0.0349(4) Uani 1 1 d . . . . .
H28A H 0.166601 0.568370 1.129248 0.052 Uiso 1 1 calc R U . . .
H28B H 0.194451 0.560839 1.193956 0.052 Uiso 1 1 calc R U . . .
H28C H 0.158202 0.558790 1.222312 0.052 Uiso 1 1 calc R U . . .
C29 C 0.17433(5) 0.42800(12) 1.25011(10) 0.0382(5) Uani 1 1 d . . . . .
H29A H 0.175077 0.376648 1.242008 0.057 Uiso 1 1 calc R U . . .
H29B H 0.155567 0.440202 1.281946 0.057 Uiso 1 1 calc R U . . .
H29C H 0.193469 0.443360 1.278575 0.057 Uiso 1 1 calc R U . . .
C30 C 0.16550(3) 0.04711(7) 1.00542(8) 0.0151(2) Uani 1 1 d . . . . .
C31 C 0.14156(3) 0.01447(7) 1.05055(8) 0.0169(2) Uani 1 1 d . . . . .
H31 H 0.140800 -0.035721 1.047795 0.020 Uiso 1 1 calc R U . . .
C32 C 0.11862(3) 0.04665(7) 1.09919(9) 0.0175(2) Uani 1 1 d . . . . .
C33 C 0.19064(3) -0.00105(8) 0.97171(9) 0.0206(3) Uani 1 1 d . . . . .
H33A H 0.189526 -0.000575 0.912949 0.031 Uiso 1 1 calc R U . . .
H33B H 0.187153 -0.049350 0.991270 0.031 Uiso 1 1 calc R U . . .
H33C H 0.211591 0.015424 0.988984 0.031 Uiso 1 1 calc R U . . .
C34 C 0.10003(4) -0.00153(8) 1.15353(10) 0.0262(3) Uani 1 1 d . . . . .
H34A H 0.077740 -0.001885 1.136841 0.039 Uiso 1 1 calc R U . . .
H34B H 0.101572 0.015518 1.208961 0.039 Uiso 1 1 calc R U . . .
H34C H 0.108648 -0.049606 1.150195 0.039 Uiso 1 1 calc R U . . .
C35 C 0.19657(3) 0.14344(7) 0.95884(8) 0.0143(2) Uani 1 1 d . . . . .
C36 C 0.20162(3) 0.14416(7) 0.87545(8) 0.0162(2) Uani 1 1 d . . . . .
C37 C 0.23152(4) 0.16515(8) 0.84776(9) 0.0203(3) Uani 1 1 d . . . . .
H37 H 0.235535 0.165719 0.791643 0.024 Uiso 1 1 calc R U . . .
C38 C 0.25534(3) 0.18509(8) 0.90010(10) 0.0227(3) Uani 1 1 d . . . . .
H38 H 0.275615 0.197963 0.879971 0.027 Uiso 1 1 calc R U . . .
C39 C 0.24958(3) 0.18624(8) 0.98205(10) 0.0217(3) Uani 1 1 d . . . . .
H39 H 0.265848 0.201358 1.017578 0.026 Uiso 1 1 calc R U . . .
C40 C 0.22023(3) 0.16553(7) 1.01331(9) 0.0172(2) Uani 1 1 d . . . . .
C41 C 0.17636(4) 0.12297(8) 0.81479(9) 0.0191(3) Uani 1 1 d . . . . .
H41 H 0.157599 0.104465 0.844914 0.023 Uiso 1 1 calc R U . . .
C42 C 0.18809(4) 0.06451(9) 0.75795(10) 0.0273(3) Uani 1 1 d . . . . .
H42A H 0.170938 0.051010 0.721317 0.041 Uiso 1 1 calc R U . . .
H42B H 0.194623 0.023194 0.789435 0.041 Uiso 1 1 calc R U . . .
H42C H 0.206182 0.082051 0.726842 0.041 Uiso 1 1 calc R U . . .
C43 C 0.16568(4) 0.18718(9) 0.76558(10) 0.0267(3) Uani 1 1 d . . . . .
H43A H 0.183515 0.204705 0.733523 0.040 Uiso 1 1 calc R U . . .
H43B H 0.158386 0.224602 0.801894 0.040 Uiso 1 1 calc R U . . .
H43C H 0.148297 0.173310 0.729826 0.040 Uiso 1 1 calc R U . . .
C44 C 0.21481(4) 0.16380(8) 1.10364(9) 0.0197(3) Uani 1 1 d . . . . .
H44 H 0.191513 0.169674 1.112709 0.024 Uiso 1 1 calc R U . . .
C45 C 0.22428(5) 0.09261(10) 1.14000(11) 0.0360(4) Uani 1 1 d . . . . .
H45A H 0.211115 0.055052 1.116853 0.054 Uiso 1 1 calc R U . . .
H45B H 0.221149 0.094036 1.198280 0.054 Uiso 1 1 calc R U . . .
H45C H 0.246644 0.083103 1.128197 0.054 Uiso 1 1 calc R U . . .
C46 C 0.23134(5) 0.22348(11) 1.14819(12) 0.0382(4) Uani 1 1 d . . . . .
H46A H 0.254362 0.217906 1.143207 0.057 Uiso 1 1 calc R U . . .
H46B H 0.225369 0.222040 1.205029 0.057 Uiso 1 1 calc R U . . .
H46C H 0.224953 0.269004 1.125078 0.057 Uiso 1 1 calc R U . . .
C47 C 0.09176(3) 0.14459(7) 1.15942(9) 0.0181(3) Uani 1 1 d . . . . .
C48 C 0.05916(4) 0.15045(8) 1.14309(9) 0.0198(3) Uani 1 1 d . . . . .
C49 C 0.03948(4) 0.17754(9) 1.20311(10) 0.0259(3) Uani 1 1 d . . . . .
H49 H 0.017441 0.182692 1.192882 0.031 Uiso 1 1 calc R U . . .
C50 C 0.05146(4) 0.19698(9) 1.27702(10) 0.0283(3) Uani 1 1 d . . . . .
H50 H 0.037632 0.214388 1.317484 0.034 Uiso 1 1 calc R U . . .
C51 C 0.08363(4) 0.19110(9) 1.29212(10) 0.0270(3) Uani 1 1 d . . . . .
H51 H 0.091691 0.204799 1.343062 0.032 Uiso 1 1 calc R U . . .
C52 C 0.10446(4) 0.16536(8) 1.23377(9) 0.0226(3) Uani 1 1 d . . . . .
C53 C 0.04472(4) 0.12754(8) 1.06388(10) 0.0228(3) Uani 1 1 d . . . . .
H53 H 0.062177 0.109010 1.029105 0.027 Uiso 1 1 calc R U . . .
C54 C 0.02019(5) 0.06843(11) 1.07446(14) 0.0389(4) Uani 1 1 d . . . . .
H54A H 0.012891 0.052449 1.021627 0.058 Uiso 1 1 calc R U . . .
H54B H 0.002116 0.086362 1.105336 0.058 Uiso 1 1 calc R U . . .
H54C H 0.029887 0.028662 1.103184 0.058 Uiso 1 1 calc R U . . .
C55 C 0.02922(4) 0.18987(10) 1.02021(12) 0.0322(4) Uani 1 1 d . . . . .
H55A H 0.023080 0.175199 0.965964 0.048 Uiso 1 1 calc R U . . .
H55B H 0.044313 0.229205 1.016849 0.048 Uiso 1 1 calc R U . . .
H55C H 0.010347 0.205116 1.049871 0.048 Uiso 1 1 calc R U . . .
C56 C 0.13956(4) 0.15984(11) 1.25359(10) 0.0319(4) Uani 1 1 d . . . . .
H56 H 0.151214 0.149149 1.202721 0.038 Uiso 1 1 calc R U . . .
C57 C 0.14621(6) 0.09990(12) 1.31292(16) 0.0485(6) Uani 1 1 d . . . . .
H57A H 0.138775 0.055005 1.290244 0.073 Uiso 1 1 calc R U . . .
H57B H 0.135043 0.109254 1.363424 0.073 Uiso 1 1 calc R U . . .
H57C H 0.169058 0.097030 1.323133 0.073 Uiso 1 1 calc R U . . .
C58 C 0.15275(5) 0.22867(12) 1.28761(13) 0.0431(5) Uani 1 1 d . . . . .
H58A H 0.175706 0.224120 1.295154 0.065 Uiso 1 1 calc R U . . .
H58B H 0.142649 0.238679 1.339365 0.065 Uiso 1 1 calc R U . . .
H58C H 0.148369 0.267478 1.250178 0.065 Uiso 1 1 calc R U . . .
C59 C 0.08153(3) 0.11899(8) 0.86780(9) 0.0181(3) Uani 1 1 d . . . . .
C60 C 0.06019(4) 0.13104(9) 0.80450(10) 0.0252(3) Uani 1 1 d . . . . .
H60 H 0.057926 0.177382 0.783136 0.030 Uiso 1 1 calc R U . . .
C61 C 0.04248(4) 0.07618(11) 0.77301(11) 0.0313(4) Uani 1 1 d . . . . .
H61 H 0.028221 0.085083 0.730012 0.038 Uiso 1 1 calc R U . . .
C62 C 0.04532(4) 0.00826(10) 0.80360(11) 0.0315(4) Uani 1 1 d . . . . .
H62 H 0.032686 -0.029113 0.782800 0.038 Uiso 1 1 calc R U . . .
C63 C 0.06678(4) -0.00451(9) 0.86482(10) 0.0283(3) Uani 1 1 d . . . . .
H63 H 0.069059 -0.051089 0.885517 0.034 Uiso 1 1 calc R U . . .
C64 C 0.08506(4) 0.05026(8) 0.89639(9) 0.0225(3) Uani 1 1 d . . . . .
H64 H 0.100008 0.040620 0.937632 0.027 Uiso 1 1 calc R U . . .
C1_1 C 0.12450(9) 0.22772(17) 0.56126(17) 0.0465(8) Uani 0.805(5) 1 d D U P A 1
C2_1 C 0.11558(13) 0.2779(2) 0.6179(2) 0.0644(13) Uani 0.805(5) 1 d D U P A 1
H2_1 H 0.131163 0.307080 0.642412 0.077 Uiso 0.805(5) 1 calc R U P A 1
C3_1 C 0.08438(15) 0.2852(3) 0.6383(3) 0.0931(19) Uani 0.805(5) 1 d D U P A 1
H3_1 H 0.078639 0.318533 0.678428 0.112 Uiso 0.805(5) 1 calc R U P A 1
C4_1 C 0.06106(14) 0.2455(4) 0.6022(4) 0.102(2) Uani 0.805(5) 1 d D U P A 1
H4_1 H 0.039387 0.253016 0.615146 0.122 Uiso 0.805(5) 1 calc R U P A 1
C5_1 C 0.06961(12) 0.1943(3) 0.5467(3) 0.0891(16) Uani 0.805(5) 1 d D U P A 1
H5_1 H 0.053964 0.164905 0.522789 0.107 Uiso 0.805(5) 1 calc R U P A 1
C6_1 C 0.10136(10) 0.1866(3) 0.5264(2) 0.0574(10) Uani 0.805(5) 1 d D U P A 1
H6_1 H 0.107243 0.152160 0.487662 0.069 Uiso 0.805(5) 1 calc R U P A 1
C7_1 C 0.15813(9) 0.21648(19) 0.53965(19) 0.0587(10) Uani 0.805(5) 1 d D U P A 1
H7A_1 H 0.165881 0.173186 0.565442 0.088 Uiso 0.805(5) 1 calc R U P A 1
H7B_1 H 0.170753 0.256928 0.557939 0.088 Uiso 0.805(5) 1 calc R U P A 1
H7C_1 H 0.160036 0.211855 0.481250 0.088 Uiso 0.805(5) 1 calc R U P A 1
C1_2 C 0.1005(2) 0.2565(6) 0.6017(6) 0.036(2) Uani 0.195(5) 1 d D U P A 2
C2_2 C 0.0685(3) 0.2637(10) 0.6206(10) 0.047(4) Uani 0.195(5) 1 d D U P A 2
H2_2 H 0.061583 0.301013 0.654574 0.056 Uiso 0.195(5) 1 calc R U P A 2
C3_2 C 0.0469(2) 0.2158(7) 0.5890(9) 0.048(3) Uani 0.195(5) 1 d D U P A 2
H3_2 H 0.025005 0.221509 0.600274 0.057 Uiso 0.195(5) 1 calc R U P A 2
C4_2 C 0.0566(3) 0.1600(7) 0.5418(8) 0.050(3) Uani 0.195(5) 1 d D U P A 2
H4_2 H 0.041660 0.126467 0.522536 0.060 Uiso 0.195(5) 1 calc R U P A 2
C5_2 C 0.0888(3) 0.1532(7) 0.5223(7) 0.047(3) Uani 0.195(5) 1 d D U P A 2
H5_2 H 0.095657 0.115536 0.488802 0.056 Uiso 0.195(5) 1 calc R U P A 2
C6_2 C 0.1104(3) 0.2009(7) 0.5517(8) 0.042(3) Uani 0.195(5) 1 d D U P A 2
H6_2 H 0.132166 0.196325 0.538080 0.050 Uiso 0.195(5) 1 calc R U P A 2
C7_2 C 0.1234(3) 0.3058(7) 0.6324(9) 0.053(4) Uani 0.195(5) 1 d D U P A 2
H7A_2 H 0.118057 0.353615 0.614129 0.079 Uiso 0.195(5) 1 calc R U P A 2
H7B_2 H 0.144529 0.292932 0.612752 0.079 Uiso 0.195(5) 1 calc R U P A 2
H7C_2 H 0.123225 0.304369 0.691198 0.079 Uiso 0.195(5) 1 calc R U P A 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'
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'
S S 0.1246 0.1234 '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 95.83(5) . . ?
N2 Ga1 Cl1 102.52(3) . . ?
N1 Ga1 Cl1 102.19(3) . . ?
N2 Ga1 P1 108.18(3) . . ?
N1 Ga1 P1 119.75(3) . . ?
Cl1 Ga1 P1 123.687(14) . . ?
N3 Ga2 N4 94.85(5) . . ?
N3 Ga2 S1 110.65(4) . . ?
N4 Ga2 S1 116.31(4) . . ?
N3 Ga2 P1 117.43(4) . . ?
N4 Ga2 P1 109.01(4) . . ?
S1 Ga2 P1 108.411(14) . . ?
C59 S1 Ga2 115.72(5) . . ?
Ga1 P1 Ga2 112.152(15) . . ?
C1 N1 C6 119.86(11) . . ?
C1 N1 Ga1 118.29(9) . . ?
C6 N1 Ga1 121.52(8) . . ?
C3 N2 C18 120.14(11) . . ?
C3 N2 Ga1 119.13(9) . . ?
C18 N2 Ga1 120.69(9) . . ?
C30 N3 C35 116.90(11) . . ?
C30 N3 Ga2 120.73(9) . . ?
C35 N3 Ga2 122.35(9) . . ?
C32 N4 C47 118.46(12) . . ?
C32 N4 Ga2 121.29(10) . . ?
C47 N4 Ga2 120.22(9) . . ?
N1 C1 C2 124.07(12) . . ?
N1 C1 C4 120.27(12) . . ?
C2 C1 C4 115.65(12) . . ?
C3 C2 C1 128.30(13) . . ?
N2 C3 C2 122.97(12) . . ?
N2 C3 C5 119.44(12) . . ?
C2 C3 C5 117.57(12) . . ?
C7 C6 C11 121.35(12) . . ?
C7 C6 N1 120.32(12) . . ?
C11 C6 N1 118.33(11) . . ?
C8 C7 C6 117.78(13) . . ?
C8 C7 C12 118.30(12) . . ?
C6 C7 C12 123.90(12) . . ?
C9 C8 C7 121.58(13) . . ?
C8 C9 C10 119.97(13) . . ?
C9 C10 C11 121.13(13) . . ?
C10 C11 C6 118.19(13) . . ?
C10 C11 C15 120.40(12) . . ?
C6 C11 C15 121.36(12) . . ?
C7 C12 C14 111.68(12) . . ?
C7 C12 C13 110.67(12) . . ?
C14 C12 C13 109.68(12) . . ?
C11 C15 C17 113.34(13) . . ?
C11 C15 C16 111.17(12) . . ?
C17 C15 C16 109.69(14) . . ?
C19 C18 C23 121.57(12) . . ?
C19 C18 N2 120.53(11) . . ?
C23 C18 N2 117.82(12) . . ?
C20 C19 C18 117.95(12) . . ?
C20 C19 C24 118.90(12) . . ?
C18 C19 C24 123.14(12) . . ?
C21 C20 C19 121.28(14) . . ?
C20 C21 C22 119.98(14) . . ?
C21 C22 C23 121.23(13) . . ?
C22 C23 C18 117.90(13) . . ?
C22 C23 C27 121.10(13) . . ?
C18 C23 C27 120.99(13) . . ?
C19 C24 C26 110.78(11) . . ?
C19 C24 C25 110.19(11) . . ?
C26 C24 C25 110.18(12) . . ?
C23 C27 C29 112.64(16) . . ?
C23 C27 C28 111.84(14) . . ?
C29 C27 C28 110.46(14) . . ?
N3 C30 C31 124.00(12) . . ?
N3 C30 C33 119.81(12) . . ?
C31 C30 C33 116.18(12) . . ?
C32 C31 C30 128.09(13) . . ?
N4 C32 C31 123.50(13) . . ?
N4 C32 C34 120.04(13) . . ?
C31 C32 C34 116.46(13) . . ?
C36 C35 C40 121.68(13) . . ?
C36 C35 N3 121.03(12) . . ?
C40 C35 N3 117.22(12) . . ?
C37 C36 C35 117.71(13) . . ?
C37 C36 C41 119.09(13) . . ?
C35 C36 C41 123.20(12) . . ?
C38 C37 C36 121.59(14) . . ?
C37 C38 C39 119.85(14) . . ?
C38 C39 C40 121.14(14) . . ?
C39 C40 C35 117.96(13) . . ?
C39 C40 C44 120.46(13) . . ?
C35 C40 C44 121.52(12) . . ?
C36 C41 C43 110.66(12) . . ?
C36 C41 C42 111.91(13) . . ?
C43 C41 C42 109.52(13) . . ?
C46 C44 C40 113.45(13) . . ?
C46 C44 C45 109.86(14) . . ?
C40 C44 C45 111.81(13) . . ?
C52 C47 C48 121.42(13) . . ?
C52 C47 N4 119.04(13) . . ?
C48 C47 N4 119.54(13) . . ?
C49 C48 C47 118.13(15) . . ?
C49 C48 C53 119.27(14) . . ?
C47 C48 C53 122.59(13) . . ?
C50 C49 C48 121.24(16) . . ?
C49 C50 C51 119.95(15) . . ?
C50 C51 C52 121.16(16) . . ?
C51 C52 C47 118.08(15) . . ?
C51 C52 C56 119.00(15) . . ?
C47 C52 C56 122.91(13) . . ?
C48 C53 C55 111.43(14) . . ?
C48 C53 C54 112.28(14) . . ?
C55 C53 C54 109.10(15) . . ?
C52 C56 C58 112.17(17) . . ?
C52 C56 C57 111.69(16) . . ?
C58 C56 C57 108.96(16) . . ?
C64 C59 C60 118.47(14) . . ?
C64 C59 S1 126.07(12) . . ?
C60 C59 S1 115.45(12) . . ?
C61 C60 C59 120.67(16) . . ?
C60 C61 C62 120.55(17) . . ?
C63 C62 C61 119.26(16) . . ?
C62 C63 C64 120.67(17) . . ?
C59 C64 C63 120.33(15) . . ?
C6_1 C1_1 C2_1 118.7(4) . . ?
C6_1 C1_1 C7_1 119.8(3) . . ?
C2_1 C1_1 C7_1 121.5(4) . . ?
C3_1 C2_1 C1_1 119.9(5) . . ?
C2_1 C3_1 C4_1 121.7(5) . . ?
C3_1 C4_1 C5_1 119.1(5) . . ?
C4_1 C5_1 C6_1 119.1(5) . . ?
C1_1 C6_1 C5_1 121.5(4) . . ?
C2_2 C1_2 C6_2 119.7(7) . . ?
C2_2 C1_2 C7_2 120.6(9) . . ?
C6_2 C1_2 C7_2 119.7(9) . . ?
C3_2 C2_2 C1_2 119.1(8) . . ?
C4_2 C3_2 C2_2 121.4(9) . . ?
C3_2 C4_2 C5_2 119.3(8) . . ?
C6_2 C5_2 C4_2 120.1(8) . . ?
C5_2 C6_2 C1_2 120.4(8) . . ?
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 1.9585(11) . ?
Ga1 N1 1.9640(11) . ?
Ga1 Cl1 2.2098(3) . ?
Ga1 P1 2.3144(4) . ?
Ga2 N3 1.9669(11) . ?
Ga2 N4 1.9723(12) . ?
Ga2 S1 2.2551(4) . ?
Ga2 P1 2.3304(4) . ?
S1 C59 1.7665(15) . ?
N1 C1 1.3355(17) . ?
N1 C6 1.4545(17) . ?
N2 C3 1.3335(18) . ?
N2 C18 1.4424(17) . ?
N3 C30 1.3343(17) . ?
N3 C35 1.4492(17) . ?
N4 C32 1.3349(18) . ?
N4 C47 1.4464(18) . ?
C1 C2 1.4073(19) . ?
C1 C4 1.5066(19) . ?
C2 C3 1.3997(19) . ?
C3 C5 1.5095(19) . ?
C6 C7 1.4076(18) . ?
C6 C11 1.4112(19) . ?
C7 C8 1.4025(19) . ?
C7 C12 1.520(2) . ?
C8 C9 1.378(2) . ?
C9 C10 1.384(2) . ?
C10 C11 1.3982(19) . ?
C11 C15 1.521(2) . ?
C12 C14 1.531(2) . ?
C12 C13 1.539(2) . ?
C15 C17 1.526(2) . ?
C15 C16 1.535(2) . ?
C18 C19 1.4042(19) . ?
C18 C23 1.4114(19) . ?
C19 C20 1.3968(19) . ?
C19 C24 1.5169(18) . ?
C20 C21 1.382(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.395(2) . ?
C23 C27 1.519(2) . ?
C24 C26 1.530(2) . ?
C24 C25 1.5366(19) . ?
C27 C29 1.529(2) . ?
C27 C28 1.530(3) . ?
C30 C31 1.4015(19) . ?
C30 C33 1.5054(19) . ?
C31 C32 1.4007(19) . ?
C32 C34 1.504(2) . ?
C35 C36 1.4052(19) . ?
C35 C40 1.412(2) . ?
C36 C37 1.400(2) . ?
C36 C41 1.522(2) . ?
C37 C38 1.382(2) . ?
C38 C39 1.387(2) . ?
C39 C40 1.399(2) . ?
C40 C44 1.522(2) . ?
C41 C43 1.532(2) . ?
C41 C42 1.536(2) . ?
C44 C46 1.519(2) . ?
C44 C45 1.528(2) . ?
C47 C52 1.405(2) . ?
C47 C48 1.405(2) . ?
C48 C49 1.396(2) . ?
C48 C53 1.516(2) . ?
C49 C50 1.380(3) . ?
C50 C51 1.384(3) . ?
C51 C52 1.397(2) . ?
C52 C56 1.520(2) . ?
C53 C55 1.531(2) . ?
C53 C54 1.532(2) . ?
C56 C58 1.524(3) . ?
C56 C57 1.529(3) . ?
C59 C64 1.391(2) . ?
C59 C60 1.405(2) . ?
C60 C61 1.381(2) . ?
C61 C62 1.386(3) . ?
C62 C63 1.384(3) . ?
C63 C64 1.393(2) . ?
C1_1 C6_1 1.375(5) . ?
C1_1 C2_1 1.389(5) . ?
C1_1 C7_1 1.478(5) . ?
C2_1 C3_1 1.366(6) . ?
C3_1 C4_1 1.375(7) . ?
C4_1 C5_1 1.385(7) . ?
C5_1 C6_1 1.388(6) . ?
C1_2 C2_2 1.389(11) . ?
C1_2 C6_2 1.405(10) . ?
C1_2 C7_2 1.435(12) . ?
C2_2 C3_2 1.389(11) . ?
C3_2 C4_2 1.377(10) . ?
C4_2 C5_2 1.400(11) . ?
C5_2 C6_2 1.371(10) . ?
