# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mks_064m_sq

_database_code_depnum_ccdc_archive 'CCDC 2115706'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H93 Cl Ga2 N5 P'
_chemical_formula_weight         1150.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   23.6153(16)
_cell_length_b                   12.3232(8)
_cell_length_c                   24.0156(17)
_cell_angle_alpha                90
_cell_angle_beta                 117.754(3)
_cell_angle_gamma                90
_cell_volume                     6184.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9129
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      79.43

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    2.022
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            298081
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         79.645
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13413
_reflns_number_gt                12380
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH hydrogen atom was refined freely with the 
 P--H of both alternate positions restrained to be equal (SADI). The positions
 of the NH hydrogen atoms could not be identified in the residual density. They
 were placed as a NH$_3$ group using AFIX 137. After the refinement negative
 residual electron density and the formation of possible hydrogen bonds were
 used as criteria to identify which of the three hydrogen atoms is not present.
 The choice was confirmed by setting the ocupancy of this hydrogen atom to 0 and
 refining. After identifing the hydrogen atom all further refinement runs were
 done with AFIX 7, i.e. riding model and allowing a rotation of the group about
 the Ga--N bond.
 Disorder:
 The NH$_2$ group, Cl and the PH hydrogen atom are disordered over two
 positions. The corresponding bond lengths were restrained to be equal (SADI)
 and the neighbouring N and Cl were refined with common sets of displacement
 parameters (EADP). The solvent molecule is disordered over a centre of
 inversion. Its corresponding bond lengths and angles were restrained to be
 equal with SADI restraints and RIGU restraints were applied to its displacement
 parameters.
 SQUEEZE:
 The structure contains another highly disordered toluene molecule. The final
 refinement was done with dataset from a PLATON/SQUEEZE run removing this
 molecule. (For details see: A.~L.~Spek, Acta Cryst. A46 (1990),194--201). The
 molecule was included in the sum formula for completeness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+2.5758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13413
_refine_ls_number_parameters     706
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.829
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.057


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mks_017m_sq

_database_code_depnum_ccdc_archive 'CCDC 2115709'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H92 Cl Ga2 N4 O P'
_chemical_formula_weight         1163.29

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_H-M_alt        'I b a 2'
_space_group_name_Hall           'I 2 -2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'

_cell_length_a                   21.415(2)
_cell_length_b                   39.087(4)
_cell_length_c                   16.2869(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13633(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9864
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             4944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.198
_exptl_absorpt_coefficient_mu    0.893
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            158409
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.084
_diffrn_reflns_theta_max         30.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21039
_reflns_number_gt                18447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. NMR studies suggest a hydrogen bonded to P. This
 atom could not be identified in the residual electron density but was included
 in the sum formula for completeness.
 SQUEEZE:
 The structure contains highly disordered solvent - possibly n-hexane mixed with
 benzene. The final refinement  was done with a solvent free dataset from a
 PLATON/SQUEEZE run. (For details see: A.~L.~Spek, Acta Cryst. A46 
 (1990),194--201). Since the nature and amount of the solvent is
 not clear it was not included in the sum formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+1.6273P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 8119 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         21039
_refine_ls_number_parameters     698
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0878
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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 0.74996(2) 0.82039(2) -0.02576(2) 0.01438(6) Uani 1 1 d . . . . .
Ga2 Ga 0.74159(2) 0.92399(2) 0.03885(2) 0.01543(6) Uani 1 1 d . . . . .
Cl1 Cl 0.75664(3) 0.82257(2) -0.16162(4) 0.02102(12) Uani 1 1 d . . . . .
P1 P 0.73657(3) 0.86515(2) 0.06646(4) 0.01937(13) Uani 1 1 d . . . . .
O1 O 0.77254(9) 0.94978(5) -0.04666(12) 0.0232(4) Uani 1 1 d . . . . .
N1 N 0.68474(9) 0.78590(5) -0.01162(12) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.82022(10) 0.78923(6) -0.00251(13) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.77624(11) 0.94431(6) 0.13915(14) 0.0218(5) Uani 1 1 d . . . . .
N4 N 0.66134(9) 0.94841(5) 0.04471(14) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.69731(12) 0.75424(7) -0.03856(15) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.75771(12) 0.74187(7) -0.05083(17) 0.0205(5) Uani 1 1 d . . . . .
H2 H 0.760939 0.720878 -0.079933 0.025 Uiso 1 1 calc R U . . .
C3 C 0.81432(12) 0.75662(7) -0.02548(17) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.64392(14) 0.73013(8) -0.05650(19) 0.0255(6) Uani 1 1 d . . . . .
H4A H 0.620834 0.738300 -0.104610 0.038 Uiso 1 1 calc R U . . .
H4B H 0.615868 0.729250 -0.009004 0.038 Uiso 1 1 calc R U . . .
H4C H 0.660414 0.707200 -0.067517 0.038 Uiso 1 1 calc R U . . .
C5 C 0.86950(13) 0.73276(8) -0.0235(2) 0.0289(6) Uani 1 1 d . . . . .
H5A H 0.887360 0.730879 -0.078738 0.043 Uiso 1 1 calc R U . . .
H5B H 0.855946 0.710120 -0.004801 0.043 Uiso 1 1 calc R U . . .
H5C H 0.901118 0.741755 0.014247 0.043 Uiso 1 1 calc R U . . .
C6 C 0.62209(11) 0.79182(7) 0.01835(15) 0.0181(5) Uani 1 1 d . . . . .
C7 C 0.57650(11) 0.80625(7) -0.03398(16) 0.0189(5) Uani 1 1 d . . . . .
C8 C 0.51584(13) 0.80980(8) -0.00326(19) 0.0263(6) Uani 1 1 d . . . . .
H8 H 0.484560 0.820020 -0.036565 0.032 Uiso 1 1 calc R U . . .
C9 C 0.50066(13) 0.79865(8) 0.07499(19) 0.0298(6) Uani 1 1 d . . . . .
H9 H 0.458896 0.800609 0.094085 0.036 Uiso 1 1 calc R U . . .
C10 C 0.54580(13) 0.78472(8) 0.12537(18) 0.0271(6) Uani 1 1 d . . . . .
H10 H 0.534696 0.777256 0.178928 0.033 Uiso 1 1 calc R U . . .
C11 C 0.60771(12) 0.78139(7) 0.09883(16) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.59274(13) 0.81710(7) -0.12031(17) 0.0207(5) Uani 1 1 d . . . . .
H12 H 0.631999 0.804922 -0.136183 0.025 Uiso 1 1 calc R U . . .
C13 C 0.54258(15) 0.80793(9) -0.18434(19) 0.0325(7) Uani 1 1 d . . . . .
H13A H 0.556920 0.814807 -0.239046 0.049 Uiso 1 1 calc R U . . .
H13B H 0.503693 0.819964 -0.171196 0.049 Uiso 1 1 calc R U . . .
H13C H 0.535184 0.783191 -0.183537 0.049 Uiso 1 1 calc R U . . .
C14 C 0.60635(16) 0.85561(8) -0.1227(2) 0.0337(7) Uani 1 1 d . . . . .
H14A H 0.638846 0.861110 -0.082426 0.051 Uiso 1 1 calc R U . . .
H14B H 0.568208 0.868313 -0.109428 0.051 Uiso 1 1 calc R U . . .
H14C H 0.620695 0.862016 -0.177717 0.051 Uiso 1 1 calc R U . . .
C15 C 0.65608(14) 0.76652(8) 0.15674(17) 0.0273(6) Uani 1 1 d . . . . .
H15 H 0.698076 0.769818 0.131102 0.033 Uiso 1 1 calc R U . . .
C16 C 0.6467(2) 0.72786(10) 0.1706(3) 0.0466(9) Uani 1 1 d . . . . .
H16A H 0.653826 0.715604 0.118962 0.070 Uiso 1 1 calc R U . . .
H16B H 0.603939 0.723636 0.189535 0.070 Uiso 1 1 calc R U . . .
H16C H 0.676321 0.719765 0.212129 0.070 Uiso 1 1 calc R U . . .
C17 C 0.65598(18) 0.78532(11) 0.2389(2) 0.0426(8) Uani 1 1 d . . . . .
H17A H 0.669398 0.809033 0.230535 0.064 Uiso 1 1 calc R U . . .
H17B H 0.684755 0.773916 0.276846 0.064 Uiso 1 1 calc R U . . .
H17C H 0.613741 0.785066 0.262014 0.064 Uiso 1 1 calc R U . . .
C18 C 0.87903(11) 0.80096(7) 0.03235(17) 0.0206(5) Uani 1 1 d . . . . .
C19 C 0.92995(11) 0.80884(7) -0.01902(18) 0.0224(5) Uani 1 1 d . . . . .
C20 C 0.98584(13) 0.81925(8) 0.0175(2) 0.0293(6) Uani 1 1 d . . . . .
H20 H 1.020672 0.824666 -0.016166 0.035 Uiso 1 1 calc R U . . .
C21 C 0.99131(14) 0.82181(9) 0.1016(2) 0.0336(7) Uani 1 1 d . . . . .
H21 H 1.029776 0.828710 0.125495 0.040 Uiso 1 1 calc R U . . .
C22 C 0.94095(14) 0.81435(9) 0.15098(19) 0.0313(7) Uani 1 1 d . . . . .
H22 H 0.945200 0.816269 0.208860 0.038 Uiso 1 1 calc R U . . .
C23 C 0.88372(13) 0.80401(7) 0.11806(17) 0.0236(5) Uani 1 1 d . . . . .
C24 C 0.92752(13) 0.80641(8) -0.11202(17) 0.0253(6) Uani 1 1 d . . . . .
H24 H 0.885981 0.796798 -0.127986 0.030 Uiso 1 1 calc R U . . .
C25 C 0.93446(17) 0.84153(9) -0.1520(2) 0.0389(8) Uani 1 1 d . . . . .
H25A H 0.926631 0.839617 -0.211085 0.058 Uiso 1 1 calc R U . . .
H25B H 0.976911 0.850103 -0.142889 0.058 Uiso 1 1 calc R U . . .
H25C H 0.904310 0.857428 -0.127621 0.058 Uiso 1 1 calc R U . . .
C26 C 0.97865(16) 0.78239(10) -0.1449(2) 0.0395(8) Uani 1 1 d . . . . .
H26A H 0.972020 0.778412 -0.203643 0.059 Uiso 1 1 calc R U . . .
H26B H 0.976821 0.760536 -0.115470 0.059 Uiso 1 1 calc R U . . .
H26C H 1.019689 0.792913 -0.136449 0.059 Uiso 1 1 calc R U . . .
C27 C 0.83047(14) 0.79405(8) 0.17416(17) 0.0274(6) Uani 1 1 d . . . . .
H27 H 0.790835 0.796629 0.142290 0.033 Uiso 1 1 calc R U . . .
C28 C 0.82574(17) 0.81738(10) 0.2498(2) 0.0359(7) Uani 1 1 d . . . . .
H28A H 0.819764 0.841111 0.232080 0.054 Uiso 1 1 calc R U . . .
H28B H 0.864261 0.815655 0.282073 0.054 Uiso 1 1 calc R U . . .
H28C H 0.790194 0.810257 0.283656 0.054 Uiso 1 1 calc R U . . .
C29 C 0.83557(19) 0.75644(9) 0.2003(2) 0.0412(8) Uani 1 1 d . . . . .
H29A H 0.832785 0.741747 0.151665 0.062 Uiso 1 1 calc R U . . .
H29B H 0.801472 0.750900 0.238135 0.062 Uiso 1 1 calc R U . . .
H29C H 0.875709 0.752664 0.227711 0.062 Uiso 1 1 calc R U . . .
C30 C 0.76182(13) 0.97675(8) 0.15587(18) 0.0235(5) Uani 1 1 d . . . . .
C31 C 0.71105(13) 0.99406(7) 0.12096(17) 0.0232(5) Uani 1 1 d . . . . .
H31 H 0.710240 1.018148 0.128605 0.028 Uiso 1 1 calc R U . . .
C32 C 0.66124(12) 0.98009(7) 0.07606(17) 0.0215(5) Uani 1 1 d . . . . .
C33 C 0.80141(15) 0.99716(9) 0.2156(2) 0.0341(7) Uani 1 1 d . . . . .
H33A H 0.845709 0.993522 0.203255 0.051 Uiso 1 1 calc R U . . .
H33B H 0.792636 0.989616 0.271791 0.051 Uiso 1 1 calc R U . . .
H33C H 0.791471 1.021534 0.210270 0.051 Uiso 1 1 calc R U . . .
C34 C 0.60499(13) 1.00302(8) 0.0659(2) 0.0297(6) Uani 1 1 d . . . . .
H34A H 0.603281 1.011500 0.009338 0.045 Uiso 1 1 calc R U . . .
H34B H 0.608243 1.022411 0.103819 0.045 Uiso 1 1 calc R U . . .
H34C H 0.566954 0.990022 0.078015 0.045 Uiso 1 1 calc R U . . .
C35 C 0.81917(14) 0.92724(7) 0.19558(18) 0.0247(6) Uani 1 1 d . . . . .
C36 C 0.88178(14) 0.92291(8) 0.17336(19) 0.0265(6) Uani 1 1 d . . . . .
C37 C 0.92208(15) 0.90808(9) 0.2311(2) 0.0347(7) Uani 1 1 d . . . . .
H37 H 0.964567 0.904340 0.216860 0.042 Uiso 1 1 calc R U . . .
C38 C 0.90132(16) 0.89884(10) 0.3078(2) 0.0397(8) Uani 1 1 d . . . . .
H38 H 0.929761 0.889649 0.346771 0.048 Uiso 1 1 calc R U . . .
C39 C 0.83926(16) 0.90288(10) 0.3283(2) 0.0371(7) Uani 1 1 d . . . . .
H39 H 0.825375 0.896191 0.381312 0.044 Uiso 1 1 calc R U . . .
C40 C 0.79650(15) 0.91660(8) 0.27274(19) 0.0289(6) Uani 1 1 d . . . . .
C41 C 0.90716(14) 0.93484(8) 0.09181(19) 0.0275(6) Uani 1 1 d . . . . .
H41 H 0.872394 0.946610 0.062106 0.033 Uiso 1 1 calc R U . . .
C42 C 0.92896(16) 0.90491(9) 0.0378(2) 0.0388(7) Uani 1 1 d . . . . .
H42A H 0.943457 0.913714 -0.015194 0.058 Uiso 1 1 calc R U . . .
H42B H 0.894110 0.889087 0.028983 0.058 Uiso 1 1 calc R U . . .
H42C H 0.963225 0.892844 0.065245 0.058 Uiso 1 1 calc R U . . .
C43 C 0.96031(16) 0.96085(10) 0.1020(2) 0.0414(8) Uani 1 1 d . . . . .
H43A H 0.973328 0.969187 0.047938 0.062 Uiso 1 1 calc R U . . .
H43B H 0.995795 0.949845 0.129347 0.062 Uiso 1 1 calc R U . . .
H43C H 0.945730 0.980137 0.135388 0.062 Uiso 1 1 calc R U . . .
C44 C 0.72793(16) 0.91899(9) 0.2975(2) 0.0327(7) Uani 1 1 d . . . . .
H44 H 0.704762 0.930526 0.251989 0.039 Uiso 1 1 calc R U . . .
C45 C 0.71862(19) 0.94030(11) 0.3761(2) 0.0433(8) Uani 1 1 d . . . . .
H45A H 0.733286 0.963722 0.366689 0.065 Uiso 1 1 calc R U . . .
H45B H 0.742450 0.930027 0.421189 0.065 Uiso 1 1 calc R U . . .
H45C H 0.674189 0.940713 0.390511 0.065 Uiso 1 1 calc R U . . .
C46 C 0.70066(17) 0.88350(10) 0.3085(2) 0.0388(7) Uani 1 1 d . . . . .
H46A H 0.656451 0.885368 0.323377 0.058 Uiso 1 1 calc R U . . .
H46B H 0.723266 0.871498 0.352164 0.058 Uiso 1 1 calc R U . . .
H46C H 0.704632 0.870701 0.257028 0.058 Uiso 1 1 calc R U . . .
C47 C 0.60296(11) 0.93611(7) 0.01094(16) 0.0179(5) Uani 1 1 d . . . . .
C48 C 0.58499(12) 0.94553(7) -0.06875(17) 0.0203(5) Uani 1 1 d . . . . .
C49 C 0.52537(13) 0.93608(8) -0.09527(19) 0.0266(6) Uani 1 1 d . . . . .
H49 H 0.512013 0.942730 -0.148551 0.032 Uiso 1 1 calc R U . . .
C50 C 0.48517(13) 0.91729(8) -0.04617(19) 0.0293(6) Uani 1 1 d . . . . .
H50 H 0.444587 0.911519 -0.065242 0.035 Uiso 1 1 calc R U . . .
C51 C 0.50482(12) 0.90699(8) 0.03115(18) 0.0268(5) Uani 1 1 d . . . . .
H51 H 0.477679 0.893615 0.064294 0.032 Uiso 1 1 calc R U . . .
C52 C 0.56393(12) 0.91593(7) 0.06137(16) 0.0214(5) Uani 1 1 d . . . . .
C53 C 0.62756(13) 0.96492(7) -0.12738(17) 0.0232(5) Uani 1 1 d . . . . .
H53 H 0.664760 0.973075 -0.095833 0.028 Uiso 1 1 calc R U . . .
C54 C 0.65038(15) 0.94047(9) -0.1952(2) 0.0327(7) Uani 1 1 d . . . . .
H54A H 0.615104 0.933988 -0.230200 0.049 Uiso 1 1 calc R U . . .
H54B H 0.668298 0.919918 -0.170014 0.049 Uiso 1 1 calc R U . . .
H54C H 0.682253 0.951940 -0.228427 0.049 Uiso 1 1 calc R U . . .
C55 C 0.59637(16) 0.99596(9) -0.1673(2) 0.0359(7) Uani 1 1 d . . . . .
H55A H 0.626677 1.007858 -0.202159 0.054 Uiso 1 1 calc R U . . .
H55B H 0.581452 1.011557 -0.124442 0.054 Uiso 1 1 calc R U . . .
H55C H 0.560989 0.988345 -0.200781 0.054 Uiso 1 1 calc R U . . .
C56 C 0.58257(13) 0.90634(8) 0.14782(16) 0.0232(5) Uani 1 1 d . . . . .
H56 H 0.629173 0.907317 0.150803 0.028 Uiso 1 1 calc R U . . .
C57 C 0.56301(19) 0.87030(10) 0.1706(2) 0.0430(9) Uani 1 1 d . . . . .
H57A H 0.517417 0.869232 0.175090 0.065 Uiso 1 1 calc R U . . .
H57B H 0.581836 0.864020 0.223295 0.065 Uiso 1 1 calc R U . . .
H57C H 0.577122 0.854346 0.128020 0.065 Uiso 1 1 calc R U . . .
C58 C 0.5571(2) 0.93245(12) 0.2088(2) 0.0470(10) Uani 1 1 d . . . . .
H58A H 0.572529 0.955283 0.194456 0.071 Uiso 1 1 calc R U . . .
H58B H 0.571055 0.926508 0.264328 0.071 Uiso 1 1 calc R U . . .
H58C H 0.511366 0.932336 0.206887 0.071 Uiso 1 1 calc R U . . .
C59 C 0.82661(12) 0.95539(7) -0.08787(17) 0.0215(5) Uani 1 1 d . . . . .
C60 C 0.86110(13) 0.98557(7) -0.07435(17) 0.0244(5) Uani 1 1 d . . . . .
C61 C 0.91521(13) 0.99123(8) -0.1192(2) 0.0303(6) Uani 1 1 d . . . . .
H61 H 0.938540 1.011527 -0.109760 0.036 Uiso 1 1 calc R U . . .
C62 C 0.93603(14) 0.96813(9) -0.17726(19) 0.0310(6) Uani 1 1 d . . . . .
H62 H 0.973664 0.972205 -0.206548 0.037 Uiso 1 1 calc R U . . .
C63 C 0.90098(13) 0.93878(9) -0.19216(19) 0.0282(6) Uani 1 1 d . . . . .
H63 H 0.914509 0.923041 -0.232891 0.034 Uiso 1 1 calc R U . . .
C64 C 0.84653(12) 0.93208(7) -0.14852(18) 0.0239(5) Uani 1 1 d . . . . .
C65 C 0.84012(14) 1.01177(8) -0.0117(2) 0.0323(7) Uani 1 1 d . . . . .
H65A H 0.853906 1.034580 -0.028918 0.048 Uiso 1 1 calc R U . . .
H65B H 0.858404 1.006286 0.041857 0.048 Uiso 1 1 calc R U . . .
H65C H 0.794477 1.011415 -0.007517 0.048 Uiso 1 1 calc R U . . .
C66 C 0.80852(15) 0.90094(9) -0.1660(2) 0.0352(7) Uani 1 1 d . . . . .
H66A H 0.767582 0.907781 -0.187346 0.053 Uiso 1 1 calc R U . . .
H66B H 0.802986 0.887775 -0.115357 0.053 Uiso 1 1 calc R U . . .
H66C H 0.830020 0.886818 -0.206932 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.955(2) . ?
Ga1 N2 1.972(2) . ?
Ga1 Cl1 2.2191(8) . ?
Ga1 P1 2.3235(8) . ?
Ga2 O1 1.842(2) . ?
Ga2 N3 1.962(2) . ?
Ga2 N4 1.968(2) . ?
Ga2 P1 2.3461(8) . ?
O1 C59 1.356(3) . ?
N1 C1 1.340(3) . ?
N1 C6 1.446(3) . ?
N2 C3 1.335(3) . ?
N2 C18 1.456(3) . ?
N3 C30 1.333(4) . ?
N3 C35 1.461(4) . ?
N4 C32 1.339(3) . ?
N4 C47 1.448(3) . ?
C1 C2 1.395(4) . ?
C1 C4 1.510(4) . ?
C2 C3 1.405(4) . ?
C3 C5 1.506(3) . ?
C6 C11 1.407(4) . ?
C6 C7 1.413(3) . ?
C7 C8 1.399(4) . ?
C7 C12 1.509(4) . ?
C8 C9 1.385(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.401(4) . ?
C11 C15 1.517(4) . ?
C12 C14 1.534(4) . ?
C12 C13 1.539(4) . ?
C15 C17 1.526(4) . ?
C15 C16 1.541(5) . ?
C18 C23 1.405(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.397(4) . ?
C19 C24 1.519(4) . ?
C20 C21 1.378(5) . ?
C21 C22 1.376(5) . ?
C22 C23 1.397(4) . ?
C23 C27 1.512(4) . ?
C24 C25 1.527(5) . ?
C24 C26 1.538(4) . ?
C27 C29 1.534(5) . ?
C27 C28 1.537(5) . ?
C30 C31 1.401(4) . ?
C30 C33 1.517(4) . ?
C31 C32 1.404(4) . ?
C32 C34 1.510(4) . ?
C35 C36 1.399(4) . ?
C35 C40 1.410(5) . ?
C36 C37 1.401(4) . ?
C36 C41 1.509(5) . ?
C37 C38 1.375(5) . ?
C38 C39 1.379(5) . ?
C39 C40 1.395(4) . ?
C40 C44 1.526(5) . ?
C41 C43 1.535(4) . ?
C41 C42 1.536(5) . ?
C44 C46 1.516(5) . ?
C44 C45 1.540(5) . ?
C47 C48 1.403(4) . ?
C47 C52 1.413(4) . ?
C48 C49 1.397(4) . ?
C48 C53 1.523(4) . ?
C49 C50 1.386(4) . ?
C50 C51 1.387(4) . ?
C51 C52 1.402(4) . ?
C52 C56 1.511(4) . ?
C53 C55 1.530(4) . ?
C53 C54 1.540(4) . ?
C56 C57 1.516(5) . ?
C56 C58 1.525(4) . ?
C59 C60 1.409(4) . ?
C59 C64 1.410(4) . ?
C60 C61 1.388(4) . ?
C60 C65 1.514(4) . ?
C61 C62 1.381(5) . ?
C62 C63 1.392(4) . ?
C63 C64 1.390(4) . ?
C64 C66 1.492(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
N1 Ga1 N2 95.55(9) . . ?
N1 Ga1 Cl1 100.95(6) . . ?
N2 Ga1 Cl1 99.55(6) . . ?
N1 Ga1 P1 110.79(6) . . ?
N2 Ga1 P1 115.79(7) . . ?
Cl1 Ga1 P1 128.58(3) . . ?
O1 Ga2 N3 105.78(10) . . ?
O1 Ga2 N4 94.90(9) . . ?
N3 Ga2 N4 95.37(9) . . ?
O1 Ga2 P1 134.25(7) . . ?
N3 Ga2 P1 104.75(7) . . ?
N4 Ga2 P1 115.22(6) . . ?
Ga1 P1 Ga2 127.49(3) . . ?
C59 O1 Ga2 140.31(18) . . ?
C1 N1 C6 116.4(2) . . ?
C1 N1 Ga1 117.04(16) . . ?
C6 N1 Ga1 126.31(17) . . ?
C3 N2 C18 119.5(2) . . ?
C3 N2 Ga1 117.64(17) . . ?
C18 N2 Ga1 122.71(17) . . ?
C30 N3 C35 116.8(2) . . ?
C30 N3 Ga2 117.87(19) . . ?
C35 N3 Ga2 125.23(18) . . ?
C32 N4 C47 116.8(2) . . ?
C32 N4 Ga2 117.93(17) . . ?
C47 N4 Ga2 125.06(16) . . ?
N1 C1 C2 123.6(2) . . ?
N1 C1 C4 119.2(2) . . ?
C2 C1 C4 117.2(2) . . ?
C1 C2 C3 128.0(2) . . ?
N2 C3 C2 123.8(2) . . ?
N2 C3 C5 120.8(2) . . ?
C2 C3 C5 115.4(2) . . ?
C11 C6 C7 121.8(2) . . ?
C11 C6 N1 118.1(2) . . ?
C7 C6 N1 120.1(2) . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C12 121.3(2) . . ?
C6 C7 C12 121.0(2) . . ?
C9 C8 C7 121.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 121.1(3) . . ?
C10 C11 C6 117.9(3) . . ?
C10 C11 C15 119.3(2) . . ?
C6 C11 C15 122.8(2) . . ?
C7 C12 C14 110.1(2) . . ?
C7 C12 C13 113.9(2) . . ?
C14 C12 C13 110.1(2) . . ?
C11 C15 C17 111.1(3) . . ?
C11 C15 C16 112.2(3) . . ?
C17 C15 C16 110.1(3) . . ?
C23 C18 C19 121.1(2) . . ?
C23 C18 N2 118.4(2) . . ?
C19 C18 N2 120.5(2) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 118.2(3) . . ?
C18 C19 C24 123.5(2) . . ?
C21 C20 C19 121.1(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C23 121.6(3) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 120.3(3) . . ?
C18 C23 C27 121.6(2) . . ?
C19 C24 C25 111.4(3) . . ?
C19 C24 C26 111.2(2) . . ?
C25 C24 C26 109.3(3) . . ?
C23 C27 C29 111.1(3) . . ?
C23 C27 C28 112.4(3) . . ?
C29 C27 C28 110.5(3) . . ?
N3 C30 C31 123.8(3) . . ?
N3 C30 C33 120.1(3) . . ?
C31 C30 C33 116.1(3) . . ?
C30 C31 C32 127.8(3) . . ?
N4 C32 C31 123.8(2) . . ?
N4 C32 C34 120.5(2) . . ?
C31 C32 C34 115.6(2) . . ?
C36 C35 C40 121.7(3) . . ?
C36 C35 N3 119.7(3) . . ?
C40 C35 N3 118.6(3) . . ?
C35 C36 C37 117.8(3) . . ?
C35 C36 C41 122.4(3) . . ?
C37 C36 C41 119.7(3) . . ?
C38 C37 C36 121.3(3) . . ?
C37 C38 C39 120.1(3) . . ?
C38 C39 C40 121.3(3) . . ?
C39 C40 C35 117.7(3) . . ?
C39 C40 C44 118.9(3) . . ?
C35 C40 C44 123.3(3) . . ?
C36 C41 C43 112.1(3) . . ?
C36 C41 C42 112.2(3) . . ?
C43 C41 C42 109.9(3) . . ?
C46 C44 C40 110.2(3) . . ?
C46 C44 C45 110.3(3) . . ?
C40 C44 C45 112.2(3) . . ?
C48 C47 C52 121.5(2) . . ?
C48 C47 N4 120.1(2) . . ?
C52 C47 N4 118.4(2) . . ?
C49 C48 C47 117.9(3) . . ?
C49 C48 C53 119.0(2) . . ?
C47 C48 C53 123.1(2) . . ?
C50 C49 C48 122.0(3) . . ?
C49 C50 C51 119.3(3) . . ?
C50 C51 C52 121.3(3) . . ?
C51 C52 C47 118.0(2) . . ?
C51 C52 C56 120.2(2) . . ?
C47 C52 C56 121.6(2) . . ?
C48 C53 C55 113.6(2) . . ?
C48 C53 C54 109.3(2) . . ?
C55 C53 C54 109.0(3) . . ?
C52 C56 C57 112.7(2) . . ?
C52 C56 C58 110.3(3) . . ?
C57 C56 C58 111.3(3) . . ?
O1 C59 C60 120.4(3) . . ?
O1 C59 C64 120.0(2) . . ?
C60 C59 C64 119.5(2) . . ?
C61 C60 C59 119.3(3) . . ?
C61 C60 C65 119.7(3) . . ?
C59 C60 C65 121.1(3) . . ?
C62 C61 C60 121.7(3) . . ?
C61 C62 C63 118.9(3) . . ?
C64 C63 C62 121.2(3) . . ?
C63 C64 C59 119.4(3) . . ?
C63 C64 C66 120.9(3) . . ?
C59 C64 C66 119.7(3) . . ?

_refine_diff_density_max         0.807
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.074


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mks_058m_nnr

_database_code_depnum_ccdc_archive 'CCDC 2115711'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H104 Cl Ga2 N4 P Se'
_chemical_formula_weight         1382.47

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   23.424(3)
_cell_length_b                   17.838(2)
_cell_length_c                   17.2400(19)
_cell_angle_alpha                90
_cell_angle_beta                 97.743(3)
_cell_angle_gamma                90
_cell_volume                     7137.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9675
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.252
_exptl_absorpt_coefficient_mu    1.369
_shelx_estimated_absorpt_T_min   0.620
_shelx_estimated_absorpt_T_max   0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            258395
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         33.264
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27441
_reflns_number_gt                20513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH hydrogen atoms was refined freely.
 Disorder:
 One toluene molecule is disordered over two sites the other over three. The
 bond lengths and angles of their phenyl rings were contrained to be equal
 (SADI) and RIGU and SIMU restraints were applied to the anisotropic
 displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0362P)²+3.4623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27441
_refine_ls_number_parameters     1006
_refine_ls_number_restraints     1306
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
Se1 Se 0.21614(2) 0.42267(2) 0.79647(2) 0.02253(4) Uani 1 1 d . . . . .
Ga1 Ga 0.27536(2) 0.63624(2) 0.74757(2) 0.01206(3) Uani 1 1 d . . . . .
Ga2 Ga 0.26202(2) 0.42776(2) 0.68089(2) 0.01468(3) Uani 1 1 d . . . . .
Cl1 Cl 0.27419(2) 0.60270(2) 0.87100(2) 0.02008(7) Uani 1 1 d . . . . .
P1 P 0.28338(2) 0.55067(2) 0.64880(2) 0.01745(7) Uani 1 1 d . . . . .
H1 H 0.229(2) 0.552(3) 0.609(3) 0.18(2) Uiso 1 1 d . . . . .
N1 N 0.33875(5) 0.70835(6) 0.75505(7) 0.0137(2) Uani 1 1 d . . . . .
N2 N 0.21330(5) 0.71031(7) 0.73036(7) 0.0143(2) Uani 1 1 d . . . . .
N3 N 0.21757(5) 0.37808(7) 0.59046(7) 0.0177(2) Uani 1 1 d . . . . .
N4 N 0.32864(5) 0.35925(7) 0.68505(8) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.33110(6) 0.77639(8) 0.78404(8) 0.0155(2) Uani 1 1 d . . . . .
C2 C 0.27706(6) 0.80575(8) 0.79232(9) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.277100 0.849533 0.823687 0.022 Uiso 1 1 calc R U . . .
C3 C 0.22277(6) 0.77898(8) 0.76033(8) 0.0163(3) Uani 1 1 d . . . . .
C4 C 0.38226(7) 0.82654(9) 0.80804(9) 0.0218(3) Uani 1 1 d . . . . .
H4A H 0.408285 0.824654 0.768081 0.033 Uiso 1 1 calc R U . . .
H4B H 0.402729 0.809400 0.858233 0.033 Uiso 1 1 calc R U . . .
H4C H 0.369017 0.878161 0.813398 0.033 Uiso 1 1 calc R U . . .
C5 C 0.17375(7) 0.83380(9) 0.75865(9) 0.0226(3) Uani 1 1 d . . . . .
H5A H 0.151029 0.833549 0.706588 0.034 Uiso 1 1 calc R U . . .
H5B H 0.189169 0.884215 0.770418 0.034 Uiso 1 1 calc R U . . .
H5C H 0.149160 0.819338 0.797866 0.034 Uiso 1 1 calc R U . . .
C6 C 0.39450(6) 0.68950(8) 0.73356(8) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.43727(6) 0.65879(8) 0.78951(9) 0.0176(3) Uani 1 1 d . . . . .
C8 C 0.49000(7) 0.64027(10) 0.76533(10) 0.0243(3) Uani 1 1 d . . . . .
H8 H 0.519195 0.617943 0.801629 0.029 Uiso 1 1 calc R U . . .
C9 C 0.50056(7) 0.65368(12) 0.68998(11) 0.0331(4) Uani 1 1 d . . . . .
H9 H 0.536898 0.641038 0.674912 0.040 Uiso 1 1 calc R U . . .
C10 C 0.45855(7) 0.68543(12) 0.63625(10) 0.0322(4) Uani 1 1 d . . . . .
H10 H 0.466619 0.695376 0.584696 0.039 Uiso 1 1 calc R U . . .
C11 C 0.40439(7) 0.70319(9) 0.65632(9) 0.0216(3) Uani 1 1 d . . . . .
C12 C 0.42910(7) 0.64616(9) 0.87427(9) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.391783 0.669694 0.883184 0.027 Uiso 1 1 calc R U . . .
C13 C 0.47752(8) 0.68309(14) 0.92982(10) 0.0391(5) Uani 1 1 d . . . . .
H13A H 0.513976 0.657377 0.925785 0.059 Uiso 1 1 calc R U . . .
H13B H 0.468755 0.679593 0.983704 0.059 Uiso 1 1 calc R U . . .
H13C H 0.480820 0.735932 0.915523 0.059 Uiso 1 1 calc R U . . .
C14 C 0.42607(9) 0.56295(12) 0.89237(15) 0.0441(5) Uani 1 1 d . . . . .
H14A H 0.395616 0.539558 0.855738 0.066 Uiso 1 1 calc R U . . .
H14B H 0.417517 0.556286 0.946048 0.066 Uiso 1 1 calc R U . . .
H14C H 0.463119 0.539360 0.887008 0.066 Uiso 1 1 calc R U . . .
C15 C 0.35871(7) 0.73805(10) 0.59630(9) 0.0253(3) Uani 1 1 d . . . . .
H15 H 0.320442 0.728238 0.613931 0.030 Uiso 1 1 calc R U . . .
C16 C 0.36599(9) 0.82298(11) 0.59186(10) 0.0330(4) Uani 1 1 d . . . . .
H16A H 0.405266 0.834667 0.582066 0.050 Uiso 1 1 calc R U . . .
H16B H 0.359010 0.845684 0.641488 0.050 Uiso 1 1 calc R U . . .
H16C H 0.338351 0.843060 0.549186 0.050 Uiso 1 1 calc R U . . .
C17 C 0.35726(9) 0.70384(11) 0.51488(10) 0.0333(4) Uani 1 1 d . . . . .
H17A H 0.325430 0.725867 0.479468 0.050 Uiso 1 1 calc R U . . .
H17B H 0.351663 0.649524 0.517879 0.050 Uiso 1 1 calc R U . . .
H17C H 0.393753 0.714161 0.495040 0.050 Uiso 1 1 calc R U . . .
C18 C 0.15659(6) 0.69208(8) 0.69083(8) 0.0156(2) Uani 1 1 d . . . . .
C19 C 0.11186(6) 0.67304(8) 0.73388(9) 0.0182(3) Uani 1 1 d . . . . .
C20 C 0.05793(6) 0.65714(9) 0.69254(9) 0.0220(3) Uani 1 1 d . . . . .
H20 H 0.027097 0.644293 0.720608 0.026 Uiso 1 1 calc R U . . .
C21 C 0.04820(7) 0.65959(9) 0.61179(9) 0.0234(3) Uani 1 1 d . . . . .
H21 H 0.010936 0.649151 0.584902 0.028 Uiso 1 1 calc R U . . .
C22 C 0.09283(7) 0.67728(9) 0.57026(9) 0.0214(3) Uani 1 1 d . . . . .
H22 H 0.085994 0.678270 0.514691 0.026 Uiso 1 1 calc R U . . .
C23 C 0.14769(6) 0.69371(8) 0.60833(8) 0.0173(3) Uani 1 1 d . . . . .
C24 C 0.11917(6) 0.66882(9) 0.82286(9) 0.0202(3) Uani 1 1 d . . . . .
H24 H 0.157617 0.690422 0.843549 0.024 Uiso 1 1 calc R U . . .
C25 C 0.07260(7) 0.71421(11) 0.85650(10) 0.0296(4) Uani 1 1 d . . . . .
H25A H 0.073889 0.766416 0.839131 0.044 Uiso 1 1 calc R U . . .
H25B H 0.079528 0.712303 0.913811 0.044 Uiso 1 1 calc R U . . .
H25C H 0.034630 0.692903 0.838064 0.044 Uiso 1 1 calc R U . . .
C26 C 0.11767(7) 0.58733(10) 0.84999(10) 0.0266(3) Uani 1 1 d . . . . .
H26A H 0.079623 0.565880 0.832270 0.040 Uiso 1 1 calc R U . . .
H26B H 0.125221 0.585380 0.907259 0.040 Uiso 1 1 calc R U . . .
H26C H 0.147192 0.558484 0.827810 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22534(7) 0.30528(8) 0.57630(9) 0.0210(3) Uani 1 1 d . . . . .
C28 C 0.27224(7) 0.26363(8) 0.61155(10) 0.0243(3) Uani 1 1 d . . . . .
H28 H 0.269753 0.210878 0.604287 0.029 Uiso 1 1 calc R U . . .
C29 C 0.32244(7) 0.29012(8) 0.65627(10) 0.0231(3) Uani 1 1 d . . . . .
C30 C 0.18211(8) 0.26454(9) 0.51876(11) 0.0303(4) Uani 1 1 d . . . . .
H30A H 0.176397 0.292110 0.469153 0.045 Uiso 1 1 calc R U . . .
H30B H 0.145390 0.260917 0.539848 0.045 Uiso 1 1 calc R U . . .
H30C H 0.196407 0.214065 0.509828 0.045 Uiso 1 1 calc R U . . .
C31 C 0.37130(8) 0.23433(10) 0.67051(13) 0.0382(5) Uani 1 1 d . . . . .
H31A H 0.363451 0.191827 0.634642 0.057 Uiso 1 1 calc R U . . .
H31B H 0.374762 0.216407 0.724679 0.057 Uiso 1 1 calc R U . . .
H31C H 0.407354 0.258581 0.661455 0.057 Uiso 1 1 calc R U . . .
C32 C 0.17690(6) 0.41863(8) 0.53543(9) 0.0191(3) Uani 1 1 d . . . . .
C33 C 0.11910(7) 0.42576(9) 0.54779(10) 0.0223(3) Uani 1 1 d . . . . .
C34 C 0.08138(7) 0.46201(10) 0.48994(11) 0.0293(4) Uani 1 1 d . . . . .
H34 H 0.042096 0.467731 0.497043 0.035 Uiso 1 1 calc R U . . .
C35 C 0.09978(8) 0.48965(10) 0.42287(11) 0.0319(4) Uani 1 1 d . . . . .
H35 H 0.073122 0.512982 0.383843 0.038 Uiso 1 1 calc R U . . .
C36 C 0.15675(8) 0.48340(10) 0.41254(10) 0.0282(3) Uani 1 1 d . . . . .
H36 H 0.169176 0.503085 0.366420 0.034 Uiso 1 1 calc R U . . .
C37 C 0.19673(7) 0.44864(9) 0.46858(9) 0.0232(3) Uani 1 1 d . . . . .
C38 C 0.09698(7) 0.39725(9) 0.62042(10) 0.0254(3) Uani 1 1 d . . . . .
H38 H 0.129298 0.370448 0.652843 0.030 Uiso 1 1 calc R U . . .
C39 C 0.04676(8) 0.34211(12) 0.60282(13) 0.0382(4) Uani 1 1 d . . . . .
H39A H 0.012885 0.368654 0.576703 0.057 Uiso 1 1 calc R U . . .
H39B H 0.037744 0.320263 0.651890 0.057 Uiso 1 1 calc R U . . .
H39C H 0.057537 0.302130 0.568595 0.057 Uiso 1 1 calc R U . . .
C40 C 0.07893(8) 0.46316(11) 0.66868(11) 0.0324(4) Uani 1 1 d . . . . .
H40A H 0.111055 0.498529 0.679216 0.049 Uiso 1 1 calc R U . . .
H40B H 0.068452 0.444490 0.718330 0.049 Uiso 1 1 calc R U . . .
H40C H 0.045735 0.488622 0.639363 0.049 Uiso 1 1 calc R U . . .
C41 C 0.25914(8) 0.44282(11) 0.45573(11) 0.0304(4) Uani 1 1 d . . . . .
H41 H 0.282152 0.432325 0.507769 0.036 Uiso 1 1 calc R U . . .
C42 C 0.26933(12) 0.37834(12) 0.4019(2) 0.0672(9) Uani 1 1 d . . . . .
H42A H 0.246340 0.385966 0.350705 0.101 Uiso 1 1 calc R U . . .
H42B H 0.257965 0.331170 0.424647 0.101 Uiso 1 1 calc R U . . .
H42C H 0.310269 0.376227 0.395688 0.101 Uiso 1 1 calc R U . . .
C43 C 0.28233(9) 0.51465(11) 0.42506(12) 0.0352(4) Uani 1 1 d . . . . .
H43A H 0.261869 0.525478 0.372871 0.053 Uiso 1 1 calc R U . . .
H43B H 0.323559 0.508910 0.421912 0.053 Uiso 1 1 calc R U . . .
H43C H 0.276552 0.556047 0.460562 0.053 Uiso 1 1 calc R U . . .
C44 C 0.38548(6) 0.38078(8) 0.72207(9) 0.0201(3) Uani 1 1 d . . . . .
C45 C 0.40168(7) 0.36593(9) 0.80197(10) 0.0249(3) Uani 1 1 d . . . . .
C46 C 0.45831(7) 0.38167(11) 0.83393(11) 0.0318(4) Uani 1 1 d . . . . .
H46 H 0.470410 0.371059 0.887624 0.038 Uiso 1 1 calc R U . . .
C47 C 0.49706(7) 0.41220(11) 0.78958(11) 0.0325(4) Uani 1 1 d . . . . .
H47 H 0.535529 0.421942 0.812520 0.039 Uiso 1 1 calc R U . . .
C48 C 0.47997(7) 0.42862(10) 0.71179(10) 0.0259(3) Uani 1 1 d . . . . .
H48 H 0.506657 0.450926 0.681838 0.031 Uiso 1 1 calc R U . . .
C49 C 0.42416(7) 0.41304(9) 0.67632(10) 0.0221(3) Uani 1 1 d . . . . .
C50 C 0.36132(8) 0.33278(10) 0.85482(11) 0.0293(4) Uani 1 1 d . . . . .
H50 H 0.323442 0.322564 0.822337 0.035 Uiso 1 1 calc R U . . .
C51 C 0.38399(10) 0.25907(12) 0.89241(15) 0.0473(6) Uani 1 1 d . . . . .
H51A H 0.386046 0.221365 0.851542 0.071 Uiso 1 1 calc R U . . .
H51B H 0.357957 0.241553 0.928561 0.071 Uiso 1 1 calc R U . . .
H51C H 0.422512 0.267065 0.921230 0.071 Uiso 1 1 calc R U . . .
C52 C 0.35117(9) 0.38745(12) 0.91939(11) 0.0370(4) Uani 1 1 d . . . . .
H52A H 0.336430 0.434889 0.896001 0.055 Uiso 1 1 calc R U . . .
H52B H 0.387551 0.396500 0.953340 0.055 Uiso 1 1 calc R U . . .
H52C H 0.323000 0.366155 0.950393 0.055 Uiso 1 1 calc R U . . .
C53 C 0.40856(8) 0.42871(11) 0.58944(10) 0.0302(4) Uani 1 1 d . . . . .
H53 H 0.365748 0.425118 0.576305 0.036 Uiso 1 1 calc R U . . .
C54 C 0.43579(16) 0.37086(15) 0.54036(15) 0.0688(9) Uani 1 1 d . . . . .
H54A H 0.426215 0.383165 0.484729 0.103 Uiso 1 1 calc R U . . .
H54B H 0.420896 0.320913 0.550212 0.103 Uiso 1 1 calc R U . . .
H54C H 0.477722 0.371393 0.554654 0.103 Uiso 1 1 calc R U . . .
C55 C 0.42700(9) 0.50596(12) 0.56657(12) 0.0405(5) Uani 1 1 d . . . . .
H55A H 0.413219 0.514816 0.511098 0.061 Uiso 1 1 calc R U . . .
H55B H 0.469129 0.509380 0.575363 0.061 Uiso 1 1 calc R U . . .
H55C H 0.410585 0.543744 0.598413 0.061 Uiso 1 1 calc R U . . .
C56 C 0.19556(6) 0.71589(9) 0.56173(8) 0.0194(3) Uani 1 1 d . . . . .
H56 H 0.232738 0.699027 0.592091 0.023 Uiso 1 1 calc R U . . .
C57 C 0.19914(8) 0.80116(10) 0.55222(10) 0.0280(3) Uani 1 1 d . . . . .
H57A H 0.228146 0.813172 0.518138 0.042 Uiso 1 1 calc R U . . .
H57B H 0.210001 0.824349 0.603621 0.042 Uiso 1 1 calc R U . . .
H57C H 0.161557 0.820451 0.528823 0.042 Uiso 1 1 calc R U . . .
C58 C 0.19036(8) 0.67807(11) 0.48176(9) 0.0286(3) Uani 1 1 d . . . . .
H58A H 0.156268 0.697285 0.448525 0.043 Uiso 1 1 calc R U . . .
H58B H 0.186632 0.623770 0.488136 0.043 Uiso 1 1 calc R U . . .
H58C H 0.224852 0.688838 0.457234 0.043 Uiso 1 1 calc R U . . .
C59 C 0.17245(7) 0.33183(9) 0.79698(10) 0.0248(3) Uani 1 1 d . . . . .
C60 C 0.18698(8) 0.26464(10) 0.76430(11) 0.0314(4) Uani 1 1 d . . . . .
H60 H 0.220382 0.261627 0.738729 0.038 Uiso 1 1 calc R U . . .
C61 C 0.15266(9) 0.20171(11) 0.76897(13) 0.0398(5) Uani 1 1 d . . . . .
H61 H 0.162338 0.156117 0.745413 0.048 Uiso 1 1 calc R U . . .
C62 C 0.10468(9) 0.20458(12) 0.80739(13) 0.0412(5) Uani 1 1 d . . . . .
H62 H 0.081786 0.161118 0.811174 0.049 Uiso 1 1 calc R U . . .
C63 C 0.09045(8) 0.27112(12) 0.84009(12) 0.0384(5) Uani 1 1 d . . . . .
H63 H 0.057488 0.273459 0.866642 0.046 Uiso 1 1 calc R U . . .
C64 C 0.12352(8) 0.33481(11) 0.83485(11) 0.0307(4) Uani 1 1 d . . . . .
H64 H 0.112849 0.380596 0.857097 0.037 Uiso 1 1 calc R U . . .
C1_1 C 0.26832(18) 0.4819(2) 0.0928(2) 0.0369(8) Uani 0.558(3) 1 d D U P A 1
C2_1 C 0.32109(19) 0.4917(3) 0.0684(3) 0.0322(9) Uani 0.558(3) 1 d D U P A 1
H2_1 H 0.322674 0.502851 0.014884 0.039 Uiso 0.558(3) 1 calc R U P A 1
C3_1 C 0.37195(18) 0.4859(2) 0.1184(2) 0.0366(8) Uani 0.558(3) 1 d D U P A 1
H3_1 H 0.407675 0.490939 0.098558 0.044 Uiso 0.558(3) 1 calc R U P A 1
C4_1 C 0.3713(2) 0.4731(3) 0.1965(2) 0.0381(10) Uani 0.558(3) 1 d D U P A 1
H4_1 H 0.406256 0.470836 0.231480 0.046 Uiso 0.558(3) 1 calc R U P A 1
C5_1 C 0.3190(2) 0.4635(4) 0.2233(3) 0.0560(14) Uani 0.558(3) 1 d D U P A 1
H5_1 H 0.317663 0.452637 0.276994 0.067 Uiso 0.558(3) 1 calc R U P A 1
C6_1 C 0.2682(3) 0.4696(5) 0.1719(3) 0.0595(18) Uani 0.558(3) 1 d D U P A 1
H6_1 H 0.232374 0.465115 0.191656 0.071 Uiso 0.558(3) 1 calc R U P A 1
C7_1 C 0.2134(3) 0.4875(6) 0.0350(4) 0.0541(17) Uani 0.558(3) 1 d . U P A 1
H7A_1 H 0.215400 0.531572 0.001620 0.081 Uiso 0.558(3) 1 calc R U P A 1
H7B_1 H 0.180171 0.492159 0.063759 0.081 Uiso 0.558(3) 1 calc R U P A 1
H7C_1 H 0.209097 0.442256 0.002466 0.081 Uiso 0.558(3) 1 calc R U P A 1
C1_2 C -0.0600(2) 0.5304(2) 0.8939(3) 0.0454(11) Uani 0.679(5) 1 d D U P B 3
C2_2 C -0.0593(3) 0.4732(3) 0.9486(3) 0.0512(14) Uani 0.679(5) 1 d D U P B 3
H2_2 H -0.064250 0.485231 1.000919 0.061 Uiso 0.679(5) 1 calc R U P B 3
C3_2 C -0.05155(19) 0.3992(3) 0.9286(3) 0.0557(12) Uani 0.679(5) 1 d D U P B 3
H3_2 H -0.051760 0.360821 0.966796 0.067 Uiso 0.679(5) 1 calc R U P B 3
C4_2 C -0.0435(2) 0.3813(3) 0.8531(3) 0.0541(13) Uani 0.679(5) 1 d D U P B 3
H4_2 H -0.037900 0.330687 0.838822 0.065 Uiso 0.679(5) 1 calc R U P B 3
C5_2 C -0.0438(3) 0.4382(4) 0.7982(3) 0.0499(15) Uani 0.679(5) 1 d D U P B 3
H5_2 H -0.037980 0.426406 0.746132 0.060 Uiso 0.679(5) 1 calc R U P B 3
C6_2 C -0.0524(2) 0.5111(3) 0.8185(3) 0.0465(11) Uani 0.679(5) 1 d D U P B 3
H6_2 H -0.053195 0.549195 0.779894 0.056 Uiso 0.679(5) 1 calc R U P B 3
C7_2 C -0.0697(2) 0.6101(2) 0.9165(3) 0.0660(13) Uani 0.679(5) 1 d . U P B 3
H7A_2 H -0.070797 0.642369 0.870349 0.099 Uiso 0.679(5) 1 calc R U P B 3
H7B_2 H -0.038309 0.626186 0.956442 0.099 Uiso 0.679(5) 1 calc R U P B 3
H7C_2 H -0.106446 0.613897 0.937616 0.099 Uiso 0.679(5) 1 calc R U P B 3
C1_3 C 0.3074(4) 0.4742(8) 0.1678(6) 0.031(2) Uani 0.218(3) 1 d D U P C 2
C2_3 C 0.2544(6) 0.4899(11) 0.1918(7) 0.042(3) Uani 0.218(3) 1 d D U P C 2
H2_3 H 0.251295 0.493971 0.246061 0.050 Uiso 0.218(3) 1 calc R U P C 2
C3_3 C 0.2065(5) 0.4995(10) 0.1375(7) 0.046(3) Uani 0.218(3) 1 d D U P C 2
H3_3 H 0.171684 0.516490 0.154084 0.056 Uiso 0.218(3) 1 calc R U P C 2
C4_3 C 0.2081(6) 0.4851(16) 0.0595(7) 0.044(4) Uani 0.218(3) 1 d D U P C 2
H4_3 H 0.173625 0.480723 0.023888 0.052 Uiso 0.218(3) 1 calc R U P C 2
C5_3 C 0.2615(5) 0.4772(6) 0.0346(5) 0.043(2) Uani 0.218(3) 1 d D U P C 2
H5_3 H 0.264791 0.476838 -0.019719 0.052 Uiso 0.218(3) 1 calc R U P C 2
C6_3 C 0.3095(5) 0.4700(6) 0.0889(6) 0.036(2) Uani 0.218(3) 1 d D U P C 2
H6_3 H 0.345675 0.461726 0.071204 0.043 Uiso 0.218(3) 1 calc R U P C 2
C7_3 C 0.3582(7) 0.4701(10) 0.2268(10) 0.044(4) Uani 0.218(3) 1 d . U P C 2
H7A_3 H 0.390165 0.447447 0.203702 0.066 Uiso 0.218(3) 1 calc R U P C 2
H7B_3 H 0.349567 0.439337 0.270829 0.066 Uiso 0.218(3) 1 calc R U P C 2
H7C_3 H 0.369137 0.520666 0.245411 0.066 Uiso 0.218(3) 1 calc R U P C 2
C1_4 C -0.0683(5) 0.5224(5) 0.9212(5) 0.041(2) Uani 0.321(5) 1 d D U P B 4
C2_4 C -0.0658(6) 0.4468(5) 0.9378(6) 0.042(2) Uani 0.321(5) 1 d D U P B 4
H2_4 H -0.075693 0.429516 0.986378 0.051 Uiso 0.321(5) 1 calc R U P B 4
C3_4 C -0.0493(5) 0.3961(5) 0.8850(6) 0.042(2) Uani 0.321(5) 1 d D U P B 4
H3_4 H -0.046782 0.344251 0.897553 0.051 Uiso 0.321(5) 1 calc R U P B 4
C4_4 C -0.0365(6) 0.4210(5) 0.8139(6) 0.036(2) Uani 0.321(5) 1 d D U P B 4
H4_4 H -0.026056 0.386398 0.776350 0.043 Uiso 0.321(5) 1 calc R U P B 4
C5_4 C -0.0390(4) 0.4967(5) 0.7977(5) 0.038(2) Uani 0.321(5) 1 d D U P B 4
H5_4 H -0.029433 0.514159 0.749001 0.045 Uiso 0.321(5) 1 calc R U P B 4
C6_4 C -0.0550(3) 0.5470(4) 0.8505(5) 0.0417(17) Uani 0.321(5) 1 d D U P B 4
H6_4 H -0.056878 0.598983 0.838239 0.050 Uiso 0.321(5) 1 calc R U P B 4
C7_4 C -0.0856(5) 0.5804(7) 0.9810(7) 0.090(4) Uani 0.321(5) 1 d . U P B 4
H7A_4 H -0.127358 0.578403 0.981615 0.135 Uiso 0.321(5) 1 calc R U P B 4
H7B_4 H -0.074663 0.630821 0.965919 0.135 Uiso 0.321(5) 1 calc R U P B 4
H7C_4 H -0.065747 0.568567 1.033304 0.135 Uiso 0.321(5) 1 calc R U P B 4
C1_5 C 0.3234(5) 0.4740(8) 0.1911(6) 0.036(3) Uani 0.224(3) 1 d D U P D 6
C2_5 C 0.3385(5) 0.4854(6) 0.1179(7) 0.045(2) Uani 0.224(3) 1 d D U P D 6
H2_5 H 0.377773 0.482814 0.109866 0.054 Uiso 0.224(3) 1 calc R U P D 6
C3_5 C 0.2965(6) 0.5005(9) 0.0564(7) 0.052(3) Uani 0.224(3) 1 d D U P D 6
H3_5 H 0.307396 0.509372 0.006023 0.063 Uiso 0.224(3) 1 calc R U P D 6
C4_5 C 0.2395(6) 0.5031(7) 0.0657(6) 0.053(3) Uani 0.224(3) 1 d D U P D 6
H4_5 H 0.211190 0.516307 0.023113 0.064 Uiso 0.224(3) 1 calc R U P D 6
C5_5 C 0.2237(6) 0.4863(13) 0.1377(8) 0.073(5) Uani 0.224(3) 1 d D U P D 6
H5_5 H 0.184182 0.485710 0.144781 0.088 Uiso 0.224(3) 1 calc R U P D 6
C6_5 C 0.2658(6) 0.4701(16) 0.1996(7) 0.057(5) Uani 0.224(3) 1 d D U P D 6
H6_5 H 0.254867 0.456167 0.248694 0.068 Uiso 0.224(3) 1 calc R U P D 6
C7_5 C 0.3686(6) 0.4549(8) 0.2577(8) 0.038(3) Uani 0.224(3) 1 d . U P D 6
H7A_5 H 0.368229 0.492192 0.299354 0.056 Uiso 0.224(3) 1 calc R U P D 6
H7B_5 H 0.406482 0.454902 0.239455 0.056 Uiso 0.224(3) 1 calc R U P D 6
H7C_5 H 0.360815 0.405149 0.277858 0.056 Uiso 0.224(3) 1 calc R U P D 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Se1 C59 1.9171(16) . ?
Se1 Ga2 2.3898(3) . ?
Ga1 N1 1.9555(12) . ?
Ga1 N2 1.9573(12) . ?
Ga1 Cl1 2.2143(4) . ?
Ga1 P1 2.3132(4) . ?
Ga2 N3 1.9655(12) . ?
Ga2 N4 1.9757(12) . ?
Ga2 P1 2.3319(5) . ?
N1 C1 1.3339(18) . ?
N1 C6 1.4442(18) . ?
N2 C3 1.3363(18) . ?
N2 C18 1.4461(17) . ?
N3 C27 1.3382(18) . ?
N3 C32 1.4449(18) . ?
N4 C29 1.3299(19) . ?
N4 C44 1.4487(19) . ?
C1 C2 1.395(2) . ?
C1 C4 1.508(2) . ?
C2 C3 1.400(2) . ?
C3 C5 1.506(2) . ?
C6 C11 1.403(2) . ?
C6 C7 1.405(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.516(2) . ?
C8 C9 1.376(2) . ?
C9 C10 1.379(3) . ?
C10 C11 1.396(2) . ?
C11 C15 1.518(2) . ?
C12 C14 1.521(3) . ?
C12 C13 1.531(2) . ?
C15 C16 1.527(3) . ?
C15 C17 1.527(2) . ?
C18 C19 1.405(2) . ?
C18 C23 1.410(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.522(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.381(2) . ?
C22 C23 1.393(2) . ?
C23 C56 1.517(2) . ?
C24 C26 1.529(2) . ?
C24 C25 1.534(2) . ?
C27 C28 1.396(2) . ?
C27 C30 1.506(2) . ?
C28 C29 1.399(2) . ?
C29 C31 1.512(2) . ?
C32 C37 1.405(2) . ?
C32 C33 1.404(2) . ?
C33 C34 1.399(2) . ?
C33 C38 1.506(2) . ?
C34 C35 1.378(3) . ?
C35 C36 1.374(3) . ?
C36 C37 1.397(2) . ?
C37 C41 1.512(2) . ?
C38 C39 1.532(2) . ?
C38 C40 1.532(3) . ?
C41 C43 1.514(3) . ?
C41 C42 1.517(3) . ?
C44 C45 1.404(2) . ?
C44 C49 1.402(2) . ?
C45 C46 1.395(2) . ?
C45 C50 1.519(3) . ?
C46 C47 1.376(3) . ?
C47 C48 1.378(3) . ?
C48 C49 1.395(2) . ?
C49 C53 1.519(2) . ?
C50 C51 1.529(3) . ?
C50 C52 1.523(3) . ?
C53 C55 1.512(3) . ?
C53 C54 1.527(3) . ?
C56 C58 1.525(2) . ?
C56 C57 1.533(2) . ?
C59 C60 1.386(3) . ?
C59 C64 1.394(3) . ?
C60 C61 1.389(3) . ?
C61 C62 1.380(3) . ?
C62 C63 1.374(3) . ?
C63 C64 1.385(3) . ?
C1_1 C2_1 1.370(5) . ?
C1_1 C6_1 1.381(6) . ?
C1_1 C7_1 1.521(7) . ?
C2_1 C3_1 1.377(6) . ?
C3_1 C4_1 1.367(5) . ?
C4_1 C5_1 1.378(6) . ?
C5_1 C6_1 1.389(7) . ?
C1_2 C6_2 1.379(6) . ?
C1_2 C2_2 1.386(6) . ?
C1_2 C7_2 1.501(6) . ?
C2_2 C3_2 1.383(6) . ?
C3_2 C4_2 1.377(6) . ?
C4_2 C5_2 1.386(6) . ?
C5_2 C6_2 1.370(7) . ?
C1_3 C6_3 1.369(10) . ?
C1_3 C2_3 1.390(10) . ?
C1_3 C7_3 1.460(19) . ?
C2_3 C3_3 1.371(10) . ?
C3_3 C4_3 1.374(11) . ?
C4_3 C5_3 1.383(11) . ?
C5_3 C6_3 1.370(10) . ?
C1_4 C2_4 1.378(9) . ?
C1_4 C6_4 1.370(9) . ?
C1_4 C7_4 1.553(11) . ?
C2_4 C3_4 1.376(9) . ?
C3_4 C4_4 1.374(10) . ?
C4_4 C5_4 1.379(9) . ?
C5_4 C6_4 1.367(8) . ?
C1_5 C2_5 1.371(10) . ?
C1_5 C6_5 1.378(11) . ?
C1_5 C7_5 1.492(15) . ?
C2_5 C3_5 1.372(10) . ?
C3_5 C4_5 1.369(11) . ?
C4_5 C5_5 1.374(11) . ?
C5_5 C6_5 1.383(11) . ?

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
C59 Se1 Ga2 109.65(5) . . ?
N1 Ga1 N2 96.19(5) . . ?
N1 Ga1 Cl1 102.83(3) . . ?
N2 Ga1 Cl1 102.88(4) . . ?
N1 Ga1 P1 110.27(4) . . ?
N2 Ga1 P1 117.79(4) . . ?
Cl1 Ga1 P1 122.808(17) . . ?
N3 Ga2 N4 94.66(5) . . ?
N3 Ga2 P1 110.09(4) . . ?
N4 Ga2 P1 113.37(4) . . ?
N3 Ga2 Se1 113.23(4) . . ?
N4 Ga2 Se1 112.83(4) . . ?
P1 Ga2 Se1 111.623(12) . . ?
Ga1 P1 Ga2 113.864(18) . . ?
C1 N1 C6 118.66(12) . . ?
C1 N1 Ga1 118.96(10) . . ?
C6 N1 Ga1 122.33(9) . . ?
C3 N2 C18 118.85(11) . . ?
C3 N2 Ga1 118.62(9) . . ?
C18 N2 Ga1 122.41(9) . . ?
C27 N3 C32 117.38(12) . . ?
C27 N3 Ga2 120.78(10) . . ?
C32 N3 Ga2 121.81(9) . . ?
C29 N4 C44 117.25(12) . . ?
C29 N4 Ga2 120.94(10) . . ?
C44 N4 Ga2 121.77(9) . . ?
N1 C1 C2 123.33(13) . . ?
N1 C1 C4 120.05(13) . . ?
C2 C1 C4 116.60(13) . . ?
C1 C2 C3 128.34(13) . . ?
N2 C3 C2 124.02(13) . . ?
N2 C3 C5 120.10(13) . . ?
C2 C3 C5 115.84(13) . . ?
C11 C6 C7 121.71(14) . . ?
C11 C6 N1 118.26(13) . . ?
C7 C6 N1 120.03(13) . . ?
C8 C7 C6 117.73(14) . . ?
C8 C7 C12 118.99(13) . . ?
C6 C7 C12 123.28(13) . . ?
C9 C8 C7 121.32(15) . . ?
C8 C9 C10 120.20(16) . . ?
C9 C10 C11 121.13(16) . . ?
C10 C11 C6 117.86(15) . . ?
C10 C11 C15 120.32(14) . . ?
C6 C11 C15 121.79(14) . . ?
C7 C12 C14 111.00(15) . . ?
C7 C12 C13 111.09(14) . . ?
C14 C12 C13 110.04(16) . . ?
C11 C15 C16 111.55(14) . . ?
C11 C15 C17 112.91(15) . . ?
C16 C15 C17 109.83(14) . . ?
C19 C18 C23 121.25(13) . . ?
C19 C18 N2 120.57(12) . . ?
C23 C18 N2 118.19(13) . . ?
C20 C19 C18 117.92(14) . . ?
C20 C19 C24 118.47(14) . . ?
C18 C19 C24 123.62(12) . . ?
C21 C20 C19 121.63(15) . . ?
C22 C21 C20 119.76(14) . . ?
C21 C22 C23 121.24(14) . . ?
C22 C23 C18 118.19(14) . . ?
C22 C23 C56 120.40(13) . . ?
C18 C23 C56 121.36(13) . . ?
C19 C24 C26 110.55(13) . . ?
C19 C24 C25 111.45(13) . . ?
C26 C24 C25 109.84(14) . . ?
N3 C27 C28 123.75(13) . . ?
N3 C27 C30 119.52(13) . . ?
C28 C27 C30 116.73(14) . . ?
C27 C28 C29 127.88(14) . . ?
N4 C29 C28 124.08(14) . . ?
N4 C29 C31 120.51(14) . . ?
C28 C29 C31 115.41(14) . . ?
C37 C32 C33 121.46(14) . . ?
C37 C32 N3 117.89(14) . . ?
C33 C32 N3 120.63(14) . . ?
C34 C33 C32 117.57(16) . . ?
C34 C33 C38 119.59(15) . . ?
C32 C33 C38 122.83(13) . . ?
C35 C34 C33 121.65(17) . . ?
C36 C35 C34 119.89(15) . . ?
C35 C36 C37 121.23(17) . . ?
C36 C37 C32 118.14(16) . . ?
C36 C37 C41 120.04(16) . . ?
C32 C37 C41 121.82(14) . . ?
C33 C38 C39 113.13(15) . . ?
C33 C38 C40 110.08(14) . . ?
C39 C38 C40 109.84(15) . . ?
C37 C41 C43 113.11(15) . . ?
C37 C41 C42 112.13(17) . . ?
C43 C41 C42 109.56(17) . . ?
C45 C44 C49 121.30(14) . . ?
C45 C44 N4 119.55(15) . . ?
C49 C44 N4 119.08(14) . . ?
C46 C45 C44 117.82(16) . . ?
C46 C45 C50 118.51(15) . . ?
C44 C45 C50 123.66(14) . . ?
C47 C46 C45 121.59(16) . . ?
C46 C47 C48 119.87(16) . . ?
C47 C48 C49 121.09(17) . . ?
C48 C49 C44 118.28(15) . . ?
C48 C49 C53 118.84(16) . . ?
C44 C49 C53 122.84(14) . . ?
C45 C50 C51 112.36(16) . . ?
C45 C50 C52 111.12(15) . . ?
C51 C50 C52 108.69(17) . . ?
C55 C53 C49 112.68(15) . . ?
C55 C53 C54 108.42(19) . . ?
C49 C53 C54 111.04(17) . . ?
C23 C56 C58 112.87(13) . . ?
C23 C56 C57 111.73(13) . . ?
C58 C56 C57 109.94(13) . . ?
C60 C59 C64 119.04(16) . . ?
C60 C59 Se1 124.65(13) . . ?
C64 C59 Se1 116.29(14) . . ?
C59 C60 C61 119.97(18) . . ?
C60 C61 C62 120.8(2) . . ?
C63 C62 C61 119.16(18) . . ?
C62 C63 C64 120.87(19) . . ?
C59 C64 C63 120.11(19) . . ?
C2_1 C1_1 C6_1 116.5(4) . . ?
C2_1 C1_1 C7_1 120.6(4) . . ?
C6_1 C1_1 C7_1 122.9(5) . . ?
C1_1 C2_1 C3_1 122.6(4) . . ?
C4_1 C3_1 C2_1 120.4(4) . . ?
C3_1 C4_1 C5_1 118.7(4) . . ?
C4_1 C5_1 C6_1 120.0(4) . . ?
C5_1 C6_1 C1_1 121.8(5) . . ?
C6_2 C1_2 C2_2 117.8(4) . . ?
C6_2 C1_2 C7_2 121.6(4) . . ?
C2_2 C1_2 C7_2 120.6(5) . . ?
C3_2 C2_2 C1_2 121.5(5) . . ?
C4_2 C3_2 C2_2 119.7(4) . . ?
C3_2 C4_2 C5_2 119.2(5) . . ?
C6_2 C5_2 C4_2 120.5(5) . . ?
C5_2 C6_2 C1_2 121.3(4) . . ?
C6_3 C1_3 C2_3 117.4(8) . . ?
C6_3 C1_3 C7_3 123.6(10) . . ?
C2_3 C1_3 C7_3 118.7(10) . . ?
C3_3 C2_3 C1_3 120.2(8) . . ?
C2_3 C3_3 C4_3 121.2(8) . . ?
C3_3 C4_3 C5_3 117.9(9) . . ?
C6_3 C5_3 C4_3 119.4(8) . . ?
C1_3 C6_3 C5_3 122.5(8) . . ?
C2_4 C1_4 C6_4 119.4(7) . . ?
C2_4 C1_4 C7_4 121.4(9) . . ?
C6_4 C1_4 C7_4 119.3(9) . . ?
C3_4 C2_4 C1_4 120.9(7) . . ?
C4_4 C3_4 C2_4 119.5(7) . . ?
C3_4 C4_4 C5_4 119.3(7) . . ?
C6_4 C5_4 C4_4 121.1(7) . . ?
C5_4 C6_4 C1_4 119.8(7) . . ?
C2_5 C1_5 C6_5 118.8(8) . . ?
C2_5 C1_5 C7_5 119.8(10) . . ?
C6_5 C1_5 C7_5 120.7(10) . . ?
C1_5 C2_5 C3_5 119.6(8) . . ?
C4_5 C3_5 C2_5 121.6(9) . . ?
C3_5 C4_5 C5_5 119.0(8) . . ?
C6_5 C5_5 C4_5 119.5(9) . . ?
C5_5 C6_5 C1_5 121.0(9) . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mks_033m

_database_code_depnum_ccdc_archive 'CCDC 2115710'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H96 Cl Ga2 N4 P S'
_chemical_formula_weight         1243.43

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_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.
;

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'

_cell_length_a                   42.1677(8)
_cell_length_b                   18.8932(4)
_cell_length_c                   16.6565(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13269.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      32.41

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             5280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.158
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/QUEEN'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            467617
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         33.170
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25352
_reflns_number_gt                20032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX3(v2019.1-0)'
_computing_cell_refinement       'BRUKER APEX3(v2019.1-0)'
_computing_data_reduction        'BRUKER APEX3(v2019.1-0)'
_computing_structure_solution    'BRUKER APEX3(v2019.1-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH hydrogen atom was refined freely.
 Disorder:
 The toluene molecule is disordered and was modelled with two alternate
 positions. The anisotropic displacement parameters suggest that this is just a
 crude description however no further alternat positions could be identified.
 All corresponding bond length and angle were restrained to be equal (SADI) and
 RIGU and SIMU restraints were applied to the anisotropic displacement
 parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+9.7373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25352
_refine_ls_number_parameters     811
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mks_061m

_database_code_depnum_ccdc_archive 'CCDC 2115707'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H99 Cl Ga2 N5 P'
_chemical_formula_weight         1192.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.4348(8)
_cell_length_b                   16.8780(8)
_cell_length_c                   41.2991(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12849.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9793
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      79.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             5088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.964
_shelx_estimated_absorpt_T_min   0.495
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            270798
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.139
_diffrn_reflns_theta_max         79.629
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13946
_reflns_number_gt                13676
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. PH and NH hydrogen atoms were refined freely.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+7.5755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13946
_refine_ls_number_parameters     725
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.63815(2) 0.72774(2) 0.37678(2) 0.01464(5) Uani 1 1 d . . . . .
Ga2 Ga 0.43489(2) 0.78211(2) 0.36707(2) 0.01674(5) Uani 1 1 d . . . . .
Cl1 Cl 0.60500(2) 0.60043(2) 0.37439(2) 0.02201(7) Uani 1 1 d . . . . .
P1 P 0.55147(2) 0.82585(2) 0.38104(2) 0.02026(7) Uani 1 1 d . . . . .
H1 H 0.5607(18) 0.849(2) 0.3509(8) 0.099(11) Uiso 1 1 d . . . . .
N1 N 0.71209(6) 0.73527(6) 0.34247(3) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.70656(6) 0.72953(6) 0.41327(3) 0.0162(2) Uani 1 1 d . . . . .
N3 N 0.36589(6) 0.78411(7) 0.40426(3) 0.0193(2) Uani 1 1 d . . . . .
N4 N 0.38791(6) 0.87462(7) 0.34549(3) 0.0201(2) Uani 1 1 d . . . . .
N5 N 0.42893(7) 0.69010(7) 0.34239(3) 0.0233(2) Uani 1 1 d . . . . .
H5 H 0.4679(12) 0.6658(12) 0.3444(5) 0.036(5) Uiso 1 1 d . . . . .
C1 C 0.77886(7) 0.70809(7) 0.34826(3) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.80387(7) 0.68451(8) 0.37892(3) 0.0186(2) Uani 1 1 d . . . . .
H2 H 0.846923 0.653591 0.379082 0.022 Uiso 1 1 calc R U . . .
C3 C 0.77347(7) 0.70075(7) 0.40920(3) 0.0174(2) Uani 1 1 d . . . . .
C4 C 0.83403(8) 0.70401(9) 0.32123(3) 0.0235(3) Uani 1 1 d . . . . .
H4A H 0.815327 0.670437 0.303760 0.035 Uiso 1 1 calc R U . . .
H4B H 0.879375 0.681506 0.329524 0.035 Uiso 1 1 calc R U . . .
H4C H 0.843147 0.757439 0.312879 0.035 Uiso 1 1 calc R U . . .
C5 C 0.82094(7) 0.68671(8) 0.43845(3) 0.0216(3) Uani 1 1 d . . . . .
H5A H 0.868450 0.667165 0.431410 0.032 Uiso 1 1 calc R U . . .
H5B H 0.798046 0.647331 0.452581 0.032 Uiso 1 1 calc R U . . .
H5C H 0.827118 0.736505 0.450335 0.032 Uiso 1 1 calc R U . . .
C6 C 0.69546(7) 0.76685(8) 0.31062(3) 0.0174(2) Uani 1 1 d . . . . .
C7 C 0.68136(7) 0.71551(8) 0.28455(3) 0.0194(2) Uani 1 1 d . . . . .
C8 C 0.66874(8) 0.74905(9) 0.25412(3) 0.0228(3) Uani 1 1 d . . . . .
H8 H 0.660502 0.715338 0.236066 0.027 Uiso 1 1 calc R U . . .
C9 C 0.66801(8) 0.83048(9) 0.24972(3) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.659612 0.852125 0.228821 0.029 Uiso 1 1 calc R U . . .
C10 C 0.67956(7) 0.88015(8) 0.27591(3) 0.0222(3) Uani 1 1 d . . . . .
H10 H 0.677426 0.935902 0.272902 0.027 Uiso 1 1 calc R U . . .
C11 C 0.69429(7) 0.84978(8) 0.30666(3) 0.0189(2) Uani 1 1 d . . . . .
C12 C 0.67677(8) 0.62584(8) 0.28808(3) 0.0217(3) Uani 1 1 d . . . . .
H12 H 0.697789 0.610823 0.309540 0.026 Uiso 1 1 calc R U . . .
C13 C 0.71898(10) 0.58217(10) 0.26153(4) 0.0331(3) Uani 1 1 d . . . . .
H13A H 0.697423 0.594024 0.240383 0.050 Uiso 1 1 calc R U . . .
H13B H 0.716798 0.524971 0.265490 0.050 Uiso 1 1 calc R U . . .
H13C H 0.769681 0.599602 0.261738 0.050 Uiso 1 1 calc R U . . .
C14 C 0.59712(8) 0.60011(9) 0.28742(4) 0.0280(3) Uani 1 1 d . . . . .
H14A H 0.575647 0.614346 0.266512 0.042 Uiso 1 1 calc R U . . .
H14B H 0.570670 0.626881 0.304858 0.042 Uiso 1 1 calc R U . . .
H14C H 0.594087 0.542624 0.290484 0.042 Uiso 1 1 calc R U . . .
C15 C 0.71201(7) 0.90560(8) 0.33446(3) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.696630 0.878908 0.354954 0.025 Uiso 1 1 calc R U . . .
C16 C 0.79410(8) 0.91985(9) 0.33670(4) 0.0288(3) Uani 1 1 d . . . . .
H16A H 0.818596 0.869995 0.342035 0.043 Uiso 1 1 calc R U . . .
H16B H 0.804046 0.959060 0.353632 0.043 Uiso 1 1 calc R U . . .
H16C H 0.812065 0.939586 0.315878 0.043 Uiso 1 1 calc R U . . .
C17 C 0.67145(9) 0.98417(9) 0.33244(4) 0.0294(3) Uani 1 1 d . . . . .
H17A H 0.688590 1.014085 0.313600 0.044 Uiso 1 1 calc R U . . .
H17B H 0.680350 1.014929 0.352173 0.044 Uiso 1 1 calc R U . . .
H17C H 0.619343 0.973992 0.330262 0.044 Uiso 1 1 calc R U . . .
C18 C 0.68681(7) 0.76024(8) 0.44477(3) 0.0181(2) Uani 1 1 d . . . . .
C19 C 0.65751(7) 0.70987(8) 0.46844(3) 0.0198(2) Uani 1 1 d . . . . .
C20 C 0.63881(8) 0.74306(9) 0.49840(3) 0.0247(3) Uani 1 1 d . . . . .
H20 H 0.616496 0.710733 0.514375 0.030 Uiso 1 1 calc R U . . .
C21 C 0.65221(9) 0.82187(9) 0.50515(3) 0.0277(3) Uani 1 1 d . . . . .
H21 H 0.640213 0.842943 0.525793 0.033 Uiso 1 1 calc R U . . .
C22 C 0.68309(8) 0.87011(9) 0.48183(3) 0.0261(3) Uani 1 1 d . . . . .
H22 H 0.693182 0.923924 0.486852 0.031 Uiso 1 1 calc R U . . .
C23 C 0.69972(7) 0.84109(8) 0.45101(3) 0.0210(3) Uani 1 1 d . . . . .
C24 C 0.64701(8) 0.62139(8) 0.46329(3) 0.0219(3) Uani 1 1 d . . . . .
H24 H 0.672166 0.606102 0.442764 0.026 Uiso 1 1 calc R U . . .
C25 C 0.68083(10) 0.57391(9) 0.49117(4) 0.0308(3) Uani 1 1 d . . . . .
H25A H 0.679874 0.517327 0.485859 0.046 Uiso 1 1 calc R U . . .
H25B H 0.653075 0.583151 0.511054 0.046 Uiso 1 1 calc R U . . .
H25C H 0.731138 0.590935 0.494403 0.046 Uiso 1 1 calc R U . . .
C26 C 0.56695(9) 0.60043(11) 0.45996(4) 0.0342(3) Uani 1 1 d . . . . .
H26A H 0.545121 0.632774 0.442833 0.051 Uiso 1 1 calc R U . . .
H26B H 0.542089 0.610813 0.480505 0.051 Uiso 1 1 calc R U . . .
H26C H 0.562138 0.544219 0.454413 0.051 Uiso 1 1 calc R U . . .
C27 C 0.73186(8) 0.89562(8) 0.42550(3) 0.0240(3) Uani 1 1 d . . . . .
H27 H 0.720770 0.871887 0.403874 0.029 Uiso 1 1 calc R U . . .
C28 C 0.81462(9) 0.90119(9) 0.42837(4) 0.0312(3) Uani 1 1 d . . . . .
H28A H 0.836438 0.850857 0.421658 0.047 Uiso 1 1 calc R U . . .
H28B H 0.827881 0.912395 0.450889 0.047 Uiso 1 1 calc R U . . .
H28C H 0.832452 0.943893 0.414397 0.047 Uiso 1 1 calc R U . . .
C29 C 0.69811(9) 0.97827(9) 0.42610(4) 0.0303(3) Uani 1 1 d . . . . .
H29A H 0.718267 1.010049 0.408389 0.046 Uiso 1 1 calc R U . . .
H29B H 0.708982 1.003872 0.446834 0.046 Uiso 1 1 calc R U . . .
H29C H 0.645433 0.973926 0.423443 0.046 Uiso 1 1 calc R U . . .
C30 C 0.29872(7) 0.81165(8) 0.40074(3) 0.0223(3) Uani 1 1 d . . . . .
C31 C 0.27471(7) 0.85424(9) 0.37355(4) 0.0239(3) Uani 1 1 d . . . . .
H31 H 0.223741 0.861204 0.371687 0.029 Uiso 1 1 calc R U . . .
C32 C 0.31683(7) 0.88766(8) 0.34888(3) 0.0218(3) Uani 1 1 d . . . . .
C33 C 0.24267(8) 0.79627(11) 0.42683(4) 0.0310(3) Uani 1 1 d . . . . .
H33A H 0.201348 0.832028 0.423789 0.047 Uiso 1 1 calc R U . . .
H33B H 0.264359 0.805600 0.448158 0.047 Uiso 1 1 calc R U . . .
H33C H 0.226056 0.741220 0.425420 0.047 Uiso 1 1 calc R U . . .
C34 C 0.27706(8) 0.93983(10) 0.32485(4) 0.0297(3) Uani 1 1 d . . . . .
H34A H 0.306799 0.986371 0.319835 0.045 Uiso 1 1 calc R U . . .
H34B H 0.230827 0.956982 0.334233 0.045 Uiso 1 1 calc R U . . .
H34C H 0.267841 0.909873 0.304942 0.045 Uiso 1 1 calc R U . . .
C35 C 0.38601(7) 0.75272(9) 0.43567(3) 0.0206(3) Uani 1 1 d . . . . .
C36 C 0.37355(7) 0.67256(9) 0.44320(3) 0.0229(3) Uani 1 1 d . . . . .
C37 C 0.38873(8) 0.64716(10) 0.47473(4) 0.0276(3) Uani 1 1 d . . . . .
H37 H 0.380003 0.593488 0.480457 0.033 Uiso 1 1 calc R U . . .
C38 C 0.41618(9) 0.69860(10) 0.49772(4) 0.0293(3) Uani 1 1 d . . . . .
H38 H 0.425039 0.680446 0.519133 0.035 Uiso 1 1 calc R U . . .
C39 C 0.43076(8) 0.77650(9) 0.48956(4) 0.0271(3) Uani 1 1 d . . . . .
H39 H 0.450966 0.811007 0.505339 0.032 Uiso 1 1 calc R U . . .
C40 C 0.41624(7) 0.80524(9) 0.45850(3) 0.0229(3) Uani 1 1 d . . . . .
C41 C 0.34510(8) 0.61235(9) 0.41895(3) 0.0251(3) Uani 1 1 d . . . . .
H41 H 0.329961 0.641334 0.398940 0.030 Uiso 1 1 calc R U . . .
C42 C 0.27935(9) 0.56661(11) 0.43188(4) 0.0348(3) Uani 1 1 d . . . . .
H42A H 0.241811 0.604152 0.438733 0.052 Uiso 1 1 calc R U . . .
H42B H 0.294169 0.534122 0.450405 0.052 Uiso 1 1 calc R U . . .
H42C H 0.260042 0.532323 0.414783 0.052 Uiso 1 1 calc R U . . .
C43 C 0.40499(9) 0.55330(9) 0.40974(4) 0.0303(3) Uani 1 1 d . . . . .
H43A H 0.385858 0.514921 0.394115 0.046 Uiso 1 1 calc R U . . .
H43B H 0.421538 0.525353 0.429183 0.046 Uiso 1 1 calc R U . . .
H43C H 0.445814 0.581942 0.400040 0.046 Uiso 1 1 calc R U . . .
C44 C 0.43092(8) 0.89176(9) 0.45062(4) 0.0258(3) Uani 1 1 d . . . . .
H44 H 0.432636 0.897002 0.426514 0.031 Uiso 1 1 calc R U . . .
C45 C 0.37004(10) 0.94539(11) 0.46301(6) 0.0434(4) Uani 1 1 d . . . . .
H45A H 0.380696 1.000504 0.457249 0.065 Uiso 1 1 calc R U . . .
H45B H 0.366436 0.940596 0.486602 0.065 Uiso 1 1 calc R U . . .
H45C H 0.323990 0.929430 0.453109 0.065 Uiso 1 1 calc R U . . .
C46 C 0.50384(9) 0.91992(11) 0.46397(4) 0.0351(3) Uani 1 1 d . . . . .
H46A H 0.542322 0.884113 0.456628 0.053 Uiso 1 1 calc R U . . .
H46B H 0.502160 0.920051 0.487684 0.053 Uiso 1 1 calc R U . . .
H46C H 0.513782 0.973652 0.456143 0.053 Uiso 1 1 calc R U . . .
C47 C 0.42887(7) 0.92841(8) 0.32515(3) 0.0219(3) Uani 1 1 d . . . . .
C48 C 0.44586(7) 0.90804(9) 0.29312(3) 0.0237(3) Uani 1 1 d . . . . .
C49 C 0.48457(8) 0.96261(10) 0.27434(4) 0.0291(3) Uani 1 1 d . . . . .
H49 H 0.497673 0.949015 0.252794 0.035 Uiso 1 1 calc R U . . .
C50 C 0.50410(9) 1.03584(10) 0.28648(4) 0.0320(3) Uani 1 1 d . . . . .
H50 H 0.529418 1.072591 0.273215 0.038 Uiso 1 1 calc R U . . .
C51 C 0.48660(9) 1.05532(9) 0.31803(4) 0.0309(3) Uani 1 1 d . . . . .
H51 H 0.499633 1.105985 0.326188 0.037 Uiso 1 1 calc R U . . .
C52 C 0.45021(8) 1.00214(9) 0.33815(4) 0.0264(3) Uani 1 1 d . . . . .
C53 C 0.42190(8) 0.83050(9) 0.27813(4) 0.0267(3) Uani 1 1 d . . . . .
H53 H 0.395440 0.799425 0.295023 0.032 Uiso 1 1 calc R U . . .
C54 C 0.36979(10) 0.84502(12) 0.24981(4) 0.0388(4) Uani 1 1 d . . . . .
H54A H 0.396284 0.869428 0.231814 0.058 Uiso 1 1 calc R U . . .
H54B H 0.330707 0.880459 0.256802 0.058 Uiso 1 1 calc R U . . .
H54C H 0.349075 0.794449 0.242704 0.058 Uiso 1 1 calc R U . . .
C55 C 0.48684(10) 0.78160(10) 0.26694(5) 0.0378(4) Uani 1 1 d . . . . .
H55A H 0.469720 0.732113 0.257151 0.057 Uiso 1 1 calc R U . . .
H55B H 0.517866 0.769459 0.285554 0.057 Uiso 1 1 calc R U . . .
H55C H 0.514636 0.811805 0.250914 0.057 Uiso 1 1 calc R U . . .
C56 C 0.43303(10) 1.02613(10) 0.37276(4) 0.0345(4) Uani 1 1 d . . . . .
H56 H 0.418796 0.977324 0.384930 0.041 Uiso 1 1 calc R U . . .
C57 C 0.36872(11) 1.08400(14) 0.37372(6) 0.0516(5) Uani 1 1 d . . . . .
H57A H 0.378687 1.129078 0.359441 0.077 Uiso 1 1 calc R U . . .
H57B H 0.361761 1.103016 0.395924 0.077 Uiso 1 1 calc R U . . .
H57C H 0.324699 1.056810 0.366407 0.077 Uiso 1 1 calc R U . . .
C58 C 0.49886(11) 1.06239(12) 0.38970(5) 0.0427(4) Uani 1 1 d . . . . .
H58A H 0.540591 1.026868 0.387380 0.064 Uiso 1 1 calc R U . . .
H58B H 0.488014 1.069800 0.412736 0.064 Uiso 1 1 calc R U . . .
H58C H 0.510188 1.113753 0.379858 0.064 Uiso 1 1 calc R U . . .
C59 C 0.36989(8) 0.63820(9) 0.33171(4) 0.0262(3) Uani 1 1 d . . . . .
H59 H 0.361806 0.597431 0.348908 0.031 Uiso 1 1 calc R U . . .
C60 C 0.29930(9) 0.68298(10) 0.32688(5) 0.0355(4) Uani 1 1 d . . . . .
H60A H 0.305332 0.721950 0.309492 0.053 Uiso 1 1 calc R U . . .
H60B H 0.286231 0.710275 0.346990 0.053 Uiso 1 1 calc R U . . .
H60C H 0.260777 0.645621 0.321023 0.053 Uiso 1 1 calc R U . . .
C61 C 0.39073(9) 0.59509(11) 0.30054(4) 0.0360(4) Uani 1 1 d . . . . .
H61A H 0.353126 0.556249 0.295117 0.054 Uiso 1 1 calc R U . . .
H61B H 0.437148 0.567826 0.303634 0.054 Uiso 1 1 calc R U . . .
H61C H 0.395271 0.633544 0.282878 0.054 Uiso 1 1 calc R U . . .
C1_1 C 0.47454(9) 0.34105(12) 0.38774(4) 0.0373(4) Uani 1 1 d . . . . .
C2_1 C 0.51185(10) 0.40413(12) 0.37441(5) 0.0406(4) Uani 1 1 d . . . . .
H2_1 H 0.542564 0.435392 0.387745 0.049 Uiso 1 1 calc R U . . .
C3_1 C 0.50512(11) 0.42218(13) 0.34222(5) 0.0476(5) Uani 1 1 d . . . . .
H3_1 H 0.531586 0.465383 0.333391 0.057 Uiso 1 1 calc R U . . .
C4_1 C 0.46059(14) 0.37846(16) 0.32270(5) 0.0573(6) Uani 1 1 d . . . . .
H4_1 H 0.455939 0.391264 0.300401 0.069 Uiso 1 1 calc R U . . .
C5_1 C 0.42214(16) 0.31512(16) 0.33569(6) 0.0661(7) Uani 1 1 d . . . . .
H5_1 H 0.391339 0.284188 0.322267 0.079 Uiso 1 1 calc R U . . .
C6_1 C 0.42897(13) 0.29725(13) 0.36844(5) 0.0494(5) Uani 1 1 d . . . . .
H6_1 H 0.402059 0.254641 0.377474 0.059 Uiso 1 1 calc R U . . .
C7_1 C 0.48159(14) 0.3215(2) 0.42315(6) 0.0822(10) Uani 1 1 d . . . . .
H7A_1 H 0.447381 0.279197 0.428738 0.123 Uiso 1 1 calc R U . . .
H7B_1 H 0.470779 0.368724 0.436074 0.123 Uiso 1 1 calc R U . . .
H7C_1 H 0.531187 0.303794 0.427686 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.9652(11) . ?
Ga1 N1 1.9704(11) . ?
Ga1 Cl1 2.2361(4) . ?
Ga1 P1 2.3080(4) . ?
Ga2 N5 1.8606(12) . ?
Ga2 N3 1.9948(11) . ?
Ga2 N4 1.9955(11) . ?
Ga2 P1 2.3445(4) . ?
N1 C1 1.3352(17) . ?
N1 C6 1.4519(16) . ?
N2 C3 1.3364(17) . ?
N2 C18 1.4468(16) . ?
N3 C30 1.3306(18) . ?
N3 C35 1.4495(17) . ?
N4 C32 1.3359(18) . ?
N4 C47 1.4493(17) . ?
N5 C59 1.4651(18) . ?
C1 C2 1.4048(18) . ?
C1 C4 1.5117(18) . ?
C2 C3 1.3975(18) . ?
C3 C5 1.5105(17) . ?
C6 C7 1.4065(18) . ?
C6 C11 1.4093(18) . ?
C7 C8 1.3980(19) . ?
C7 C12 1.5227(18) . ?
C8 C9 1.386(2) . ?
C9 C10 1.385(2) . ?
C10 C11 1.3960(18) . ?
C11 C15 1.5206(18) . ?
C12 C14 1.531(2) . ?
C12 C13 1.5334(19) . ?
C15 C17 1.5246(19) . ?
C15 C16 1.5351(19) . ?
C18 C19 1.4034(19) . ?
C18 C23 1.4090(18) . ?
C19 C20 1.4013(19) . ?
C19 C24 1.5209(19) . ?
C20 C21 1.381(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.3977(19) . ?
C23 C27 1.5192(19) . ?
C24 C26 1.524(2) . ?
C24 C25 1.535(2) . ?
C27 C29 1.528(2) . ?
C27 C28 1.533(2) . ?
C30 C31 1.405(2) . ?
C30 C33 1.5152(19) . ?
C31 C32 1.400(2) . ?
C32 C34 1.5159(19) . ?
C35 C36 1.407(2) . ?
C35 C40 1.409(2) . ?
C36 C37 1.399(2) . ?
C36 C41 1.520(2) . ?
C37 C38 1.382(2) . ?
C38 C39 1.384(2) . ?
C39 C40 1.397(2) . ?
C40 C44 1.520(2) . ?
C41 C42 1.533(2) . ?
C41 C43 1.535(2) . ?
C44 C46 1.529(2) . ?
C44 C45 1.530(2) . ?
C47 C48 1.402(2) . ?
C47 C52 1.411(2) . ?
C48 C49 1.400(2) . ?
C48 C53 1.514(2) . ?
C49 C50 1.382(2) . ?
C50 C51 1.382(2) . ?
C51 C52 1.395(2) . ?
C52 C56 1.519(2) . ?
C53 C55 1.526(2) . ?
C53 C54 1.533(2) . ?
C56 C58 1.529(3) . ?
C56 C57 1.537(3) . ?
C59 C60 1.518(2) . ?
C59 C61 1.528(2) . ?
C1_1 C6_1 1.374(3) . ?
C1_1 C2_1 1.382(3) . ?
C1_1 C7_1 1.505(3) . ?
C2_1 C3_1 1.369(3) . ?
C3_1 C4_1 1.367(3) . ?
C4_1 C5_1 1.390(3) . ?
C5_1 C6_1 1.391(3) . ?

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 96.12(5) . . ?
N2 Ga1 Cl1 102.94(3) . . ?
N1 Ga1 Cl1 102.67(3) . . ?
N2 Ga1 P1 112.01(3) . . ?
N1 Ga1 P1 119.18(3) . . ?
Cl1 Ga1 P1 120.233(14) . . ?
N5 Ga2 N3 113.47(5) . . ?
N5 Ga2 N4 112.52(5) . . ?
N3 Ga2 N4 93.09(5) . . ?
N5 Ga2 P1 116.86(4) . . ?
N3 Ga2 P1 112.93(3) . . ?
N4 Ga2 P1 105.15(3) . . ?
Ga1 P1 Ga2 112.955(15) . . ?
C1 N1 C6 118.89(11) . . ?
C1 N1 Ga1 119.13(9) . . ?
C6 N1 Ga1 121.95(8) . . ?
C3 N2 C18 118.41(11) . . ?
C3 N2 Ga1 119.35(9) . . ?
C18 N2 Ga1 122.24(8) . . ?
C30 N3 C35 117.63(11) . . ?
C30 N3 Ga2 121.01(9) . . ?
C35 N3 Ga2 121.32(8) . . ?
C32 N4 C47 117.94(11) . . ?
C32 N4 Ga2 120.52(9) . . ?
C47 N4 Ga2 121.53(9) . . ?
C59 N5 Ga2 135.06(10) . . ?
N1 C1 C2 124.14(12) . . ?
N1 C1 C4 120.23(12) . . ?
C2 C1 C4 115.59(12) . . ?
C3 C2 C1 128.27(12) . . ?
N2 C3 C2 123.65(12) . . ?
N2 C3 C5 119.41(12) . . ?
C2 C3 C5 116.92(12) . . ?
C7 C6 C11 121.35(12) . . ?
C7 C6 N1 120.43(11) . . ?
C11 C6 N1 118.23(11) . . ?
C8 C7 C6 118.01(12) . . ?
C8 C7 C12 118.64(12) . . ?
C6 C7 C12 123.32(12) . . ?
C9 C8 C7 121.39(13) . . ?
C10 C9 C8 119.76(13) . . ?
C9 C10 C11 121.20(13) . . ?
C10 C11 C6 118.24(12) . . ?
C10 C11 C15 120.06(12) . . ?
C6 C11 C15 121.63(12) . . ?
C7 C12 C14 109.49(11) . . ?
C7 C12 C13 112.40(12) . . ?
C14 C12 C13 109.73(12) . . ?
C11 C15 C17 113.10(12) . . ?
C11 C15 C16 110.76(11) . . ?
C17 C15 C16 110.52(12) . . ?
C19 C18 C23 121.62(12) . . ?
C19 C18 N2 120.40(12) . . ?
C23 C18 N2 117.96(12) . . ?
C20 C19 C18 117.87(13) . . ?
C20 C19 C24 118.99(13) . . ?
C18 C19 C24 123.12(12) . . ?
C21 C20 C19 121.28(14) . . ?
C20 C21 C22 119.98(13) . . ?
C21 C22 C23 121.18(13) . . ?
C22 C23 C18 117.97(13) . . ?
C22 C23 C27 120.30(12) . . ?
C18 C23 C27 121.72(12) . . ?
C19 C24 C26 111.33(12) . . ?
C19 C24 C25 110.86(12) . . ?
C26 C24 C25 109.86(13) . . ?
C23 C27 C29 112.54(12) . . ?
C23 C27 C28 111.82(12) . . ?
C29 C27 C28 110.36(12) . . ?
N3 C30 C31 124.01(13) . . ?
N3 C30 C33 119.80(13) . . ?
C31 C30 C33 116.18(12) . . ?
C32 C31 C30 127.82(13) . . ?
N4 C32 C31 123.64(13) . . ?
N4 C32 C34 120.10(13) . . ?
C31 C32 C34 116.25(12) . . ?
C36 C35 C40 121.44(13) . . ?
C36 C35 N3 120.49(12) . . ?
C40 C35 N3 118.04(12) . . ?
C37 C36 C35 117.88(14) . . ?
C37 C36 C41 118.51(13) . . ?
C35 C36 C41 123.60(13) . . ?
C38 C37 C36 121.33(14) . . ?
C37 C38 C39 120.04(14) . . ?
C38 C39 C40 121.08(14) . . ?
C39 C40 C35 118.14(14) . . ?
C39 C40 C44 119.73(13) . . ?
C35 C40 C44 122.10(13) . . ?
C36 C41 C42 112.31(12) . . ?
C36 C41 C43 110.43(12) . . ?
C42 C41 C43 109.15(13) . . ?
C40 C44 C46 112.21(13) . . ?
C40 C44 C45 111.47(13) . . ?
C46 C44 C45 109.91(14) . . ?
C48 C47 C52 120.85(13) . . ?
C48 C47 N4 120.65(13) . . ?
C52 C47 N4 118.49(13) . . ?
C49 C48 C47 118.38(14) . . ?
C49 C48 C53 119.40(14) . . ?
C47 C48 C53 122.19(13) . . ?
C50 C49 C48 121.36(15) . . ?
C49 C50 C51 119.61(14) . . ?
C50 C51 C52 121.38(15) . . ?
C51 C52 C47 118.35(14) . . ?
C51 C52 C56 119.29(14) . . ?
C47 C52 C56 122.34(13) . . ?
C48 C53 C55 111.27(13) . . ?
C48 C53 C54 110.89(13) . . ?
C55 C53 C54 110.30(14) . . ?
C52 C56 C58 111.84(15) . . ?
C52 C56 C57 110.76(15) . . ?
C58 C56 C57 110.26(15) . . ?
N5 C59 C60 112.25(13) . . ?
N5 C59 C61 110.59(12) . . ?
C60 C59 C61 109.99(13) . . ?
C6_1 C1_1 C2_1 119.18(17) . . ?
C6_1 C1_1 C7_1 119.9(2) . . ?
C2_1 C1_1 C7_1 120.9(2) . . ?
C3_1 C2_1 C1_1 120.88(18) . . ?
C4_1 C3_1 C2_1 120.44(19) . . ?
C3_1 C4_1 C5_1 119.60(19) . . ?
C4_1 C5_1 C6_1 119.7(2) . . ?
C1_1 C6_1 C5_1 120.17(19) . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mks_059_tw4

_database_code_depnum_ccdc_archive 'CCDC 2115708'
loop_
_audit_author_name
_audit_author_address
'Christoph Wolper'
;Universitaet Duisburg Essen
Germany
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H105 Cl Ga2 N5 P'
_chemical_formula_weight         1318.52

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0881(15)
_cell_length_b                   14.8425(16)
_cell_length_c                   17.753(2)
_cell_angle_alpha                88.012(5)
_cell_angle_beta                 85.678(5)
_cell_angle_gamma                78.942(5)
_cell_volume                     3632.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      79.62

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.787
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            15678
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.1191
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.496
_diffrn_reflns_theta_max         79.609
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15678
_reflns_number_gt                14115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom. The PH and NH hydrogen atoms were refined freely.
 Disorder:
 One of the toluene molecules is disordered over two positions. The bond lengths
 and angles of its phenyl ring were restrained to equal (SADI) and its
 displacement parameters were refined with RIGU restraintes.
 Twinning:
 The crystal was a non-merohedral twin of two components and the model was
 refined against de-twinned hklf4 data.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+1.7270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15678
_refine_ls_number_parameters     879
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.32362(2) 0.32546(2) 0.24872(2) 0.01843(6) Uani 1 1 d . . . . .
Ga2 Ga 0.11434(2) 0.19665(2) 0.23471(2) 0.01765(6) Uani 1 1 d . . . . .
Cl1 Cl 0.20939(3) 0.44727(3) 0.27981(2) 0.02605(9) Uani 1 1 d . . . . .
P1 P 0.28203(3) 0.18310(3) 0.23922(3) 0.02175(9) Uani 1 1 d . . . . .
H1 H 0.279(3) 0.170(3) 0.311(2) 0.112(14) Uiso 1 1 d . . . . .
N1 N 0.42255(10) 0.32588(10) 0.32038(8) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.39576(10) 0.37220(9) 0.16185(8) 0.0216(3) Uani 1 1 d . . . . .
N3 N 0.08160(10) 0.11577(9) 0.15864(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.05080(10) 0.13636(10) 0.32000(8) 0.0207(3) Uani 1 1 d . . . . .
N5 N 0.04954(10) 0.31805(10) 0.22008(8) 0.0214(3) Uani 1 1 d . . . . .
H5 H 0.0842(16) 0.3520(15) 0.2227(12) 0.019(5) Uiso 1 1 d . . . . .
C1 C 0.48270(13) 0.38592(12) 0.31019(11) 0.0263(4) Uani 1 1 d . . . . .
C2 C 0.49416(13) 0.43571(12) 0.24354(11) 0.0282(4) Uani 1 1 d . . . . .
H2 H 0.528928 0.484242 0.246289 0.034 Uiso 1 1 calc R U . . .
C3 C 0.46115(12) 0.42369(12) 0.17289(11) 0.0251(3) Uani 1 1 d . . . . .
C4 C 0.54420(16) 0.40153(15) 0.37282(12) 0.0370(4) Uani 1 1 d . . . . .
H4A H 0.599841 0.426962 0.351384 0.055 Uiso 1 1 calc R U . . .
H4B H 0.567310 0.343033 0.398892 0.055 Uiso 1 1 calc R U . . .
H4C H 0.505358 0.444726 0.408836 0.055 Uiso 1 1 calc R U . . .
C5 C 0.50723(14) 0.47027(14) 0.10702(12) 0.0325(4) Uani 1 1 d . . . . .
H5A H 0.577920 0.452000 0.106441 0.049 Uiso 1 1 calc R U . . .
H5B H 0.488775 0.537012 0.111935 0.049 Uiso 1 1 calc R U . . .
H5C H 0.484990 0.452093 0.059836 0.049 Uiso 1 1 calc R U . . .
C6 C 0.42794(13) 0.26605(12) 0.38601(10) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.37111(14) 0.29343(12) 0.45260(10) 0.0277(4) Uani 1 1 d . . . . .
C8 C 0.37473(16) 0.23124(14) 0.51351(11) 0.0327(4) Uani 1 1 d . . . . .
H8 H 0.334237 0.247253 0.558136 0.039 Uiso 1 1 calc R U . . .
C9 C 0.43622(17) 0.14676(14) 0.51000(12) 0.0376(5) Uani 1 1 d . . . . .
H9 H 0.438576 0.105623 0.552318 0.045 Uiso 1 1 calc R U . . .
C10 C 0.49428(16) 0.12204(13) 0.44499(12) 0.0355(4) Uani 1 1 d . . . . .
H10 H 0.537378 0.064334 0.443613 0.043 Uiso 1 1 calc R U . . .
C11 C 0.49099(14) 0.17998(13) 0.38136(11) 0.0290(4) Uani 1 1 d . . . . .
C12 C 0.30847(15) 0.38858(13) 0.46131(11) 0.0312(4) Uani 1 1 d . . . . .
H12 H 0.317332 0.424419 0.413409 0.037 Uiso 1 1 calc R U . . .
C13 C 0.33935(19) 0.44004(15) 0.52649(13) 0.0440(5) Uani 1 1 d . . . . .
H13A H 0.300567 0.502332 0.528734 0.066 Uiso 1 1 calc R U . . .
H13B H 0.408150 0.443266 0.517827 0.066 Uiso 1 1 calc R U . . .
H13C H 0.328948 0.407235 0.574355 0.066 Uiso 1 1 calc R U . . .
C14 C 0.20112(16) 0.38334(16) 0.47417(13) 0.0411(5) Uani 1 1 d . . . . .
H14A H 0.162026 0.445534 0.474150 0.062 Uiso 1 1 calc R U . . .
H14B H 0.189858 0.352769 0.522940 0.062 Uiso 1 1 calc R U . . .
H14C H 0.182652 0.348364 0.433655 0.062 Uiso 1 1 calc R U . . .
C15 C 0.55752(15) 0.15089(14) 0.31111(13) 0.0369(4) Uani 1 1 d . . . . .
H15 H 0.538754 0.197092 0.269910 0.044 Uiso 1 1 calc R U . . .
C16 C 0.66358(19) 0.1506(2) 0.32562(19) 0.0602(7) Uani 1 1 d . . . . .
H16A H 0.704718 0.134137 0.279272 0.090 Uiso 1 1 calc R U . . .
H16B H 0.683817 0.105660 0.365827 0.090 Uiso 1 1 calc R U . . .
H16C H 0.669933 0.211810 0.341023 0.090 Uiso 1 1 calc R U . . .
C17 C 0.54756(17) 0.05702(16) 0.28367(14) 0.0444(5) Uani 1 1 d . . . . .
H17A H 0.587187 0.043606 0.236171 0.067 Uiso 1 1 calc R U . . .
H17B H 0.479485 0.057370 0.275417 0.067 Uiso 1 1 calc R U . . .
H17C H 0.569606 0.009841 0.321792 0.067 Uiso 1 1 calc R U . . .
C18 C 0.37239(12) 0.35898(12) 0.08560(10) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.30874(12) 0.42838(12) 0.04891(10) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.28980(13) 0.41357(13) -0.02510(11) 0.0292(4) Uani 1 1 d . . . . .
H20 H 0.247412 0.459706 -0.051167 0.035 Uiso 1 1 calc R U . . .
C21 C 0.33153(14) 0.33289(15) -0.06153(11) 0.0331(4) Uani 1 1 d . . . . .
H21 H 0.317679 0.324226 -0.112034 0.040 Uiso 1 1 calc R U . . .
C22 C 0.39340(14) 0.26498(14) -0.02421(11) 0.0313(4) Uani 1 1 d . . . . .
H22 H 0.421484 0.209787 -0.049437 0.038 Uiso 1 1 calc R U . . .
C23 C 0.41510(12) 0.27635(12) 0.04978(10) 0.0249(3) Uani 1 1 d . . . . .
C24 C 0.26044(13) 0.51797(12) 0.08599(11) 0.0264(4) Uani 1 1 d . . . . .
H24 H 0.285278 0.518444 0.137245 0.032 Uiso 1 1 calc R U . . .
C25 C 0.28422(15) 0.60202(13) 0.04095(13) 0.0357(4) Uani 1 1 d . . . . .
H25A H 0.254843 0.658011 0.068112 0.053 Uiso 1 1 calc R U . . .
H25B H 0.258312 0.604225 -0.008928 0.053 Uiso 1 1 calc R U . . .
H25C H 0.354696 0.597449 0.034911 0.053 Uiso 1 1 calc R U . . .
C26 C 0.15006(13) 0.52440(12) 0.09599(11) 0.0290(4) Uani 1 1 d . . . . .
H26A H 0.120552 0.580050 0.123561 0.043 Uiso 1 1 calc R U . . .
H26B H 0.135520 0.470386 0.124522 0.043 Uiso 1 1 calc R U . . .
H26C H 0.123715 0.526857 0.046262 0.043 Uiso 1 1 calc R U . . .
C27 C 0.48638(12) 0.20302(12) 0.08931(11) 0.0262(3) Uani 1 1 d . . . . .
H27 H 0.468501 0.207605 0.144819 0.031 Uiso 1 1 calc R U . . .
C28 C 0.59059(14) 0.22033(14) 0.07577(14) 0.0365(4) Uani 1 1 d . . . . .
H28A H 0.634932 0.172215 0.101641 0.055 Uiso 1 1 calc R U . . .
H28B H 0.594043 0.280329 0.095600 0.055 Uiso 1 1 calc R U . . .
H28C H 0.609193 0.219459 0.021447 0.055 Uiso 1 1 calc R U . . .
C29 C 0.48065(14) 0.10610(13) 0.06649(12) 0.0325(4) Uani 1 1 d . . . . .
H29A H 0.520515 0.061218 0.098492 0.049 Uiso 1 1 calc R U . . .
H29B H 0.504606 0.097138 0.013490 0.049 Uiso 1 1 calc R U . . .
H29C H 0.413162 0.097732 0.072823 0.049 Uiso 1 1 calc R U . . .
C30 C 0.00492(12) 0.07481(11) 0.16958(10) 0.0223(3) Uani 1 1 d . . . . .
C31 C -0.04606(12) 0.06918(12) 0.23972(10) 0.0246(3) Uani 1 1 d . . . . .
H31 H -0.105361 0.047728 0.239304 0.030 Uiso 1 1 calc R U . . .
C32 C -0.02035(12) 0.09131(11) 0.31055(10) 0.0229(3) Uani 1 1 d . . . . .
C33 C -0.03164(14) 0.03171(13) 0.10420(11) 0.0289(4) Uani 1 1 d . . . . .
H33A H -0.066536 -0.016371 0.123468 0.043 Uiso 1 1 calc R U . . .
H33B H 0.023427 0.004759 0.069838 0.043 Uiso 1 1 calc R U . . .
H33C H -0.075466 0.078826 0.076940 0.043 Uiso 1 1 calc R U . . .
C34 C -0.07844(14) 0.06059(14) 0.37795(11) 0.0312(4) Uani 1 1 d . . . . .
H34A H -0.103184 0.006100 0.365137 0.047 Uiso 1 1 calc R U . . .
H34B H -0.132952 0.110039 0.392284 0.047 Uiso 1 1 calc R U . . .
H34C H -0.036992 0.045655 0.420305 0.047 Uiso 1 1 calc R U . . .
C35 C 0.14152(12) 0.10048(11) 0.08891(9) 0.0208(3) Uani 1 1 d . . . . .
C36 C 0.12268(12) 0.16013(12) 0.02686(10) 0.0234(3) Uani 1 1 d . . . . .
C37 C 0.18241(14) 0.14200(13) -0.03948(10) 0.0288(4) Uani 1 1 d . . . . .
H37 H 0.171742 0.182436 -0.081957 0.035 Uiso 1 1 calc R U . . .
C38 C 0.25678(14) 0.06617(14) -0.04430(11) 0.0317(4) Uani 1 1 d . . . . .
H38 H 0.296296 0.054379 -0.089972 0.038 Uiso 1 1 calc R U . . .
C39 C 0.27349(13) 0.00740(13) 0.01775(11) 0.0298(4) Uani 1 1 d . . . . .
H39 H 0.324078 -0.045063 0.013766 0.036 Uiso 1 1 calc R U . . .
C40 C 0.21776(12) 0.02366(12) 0.08565(10) 0.0239(3) Uani 1 1 d . . . . .
C41 C 0.03870(13) 0.24125(12) 0.02891(10) 0.0256(3) Uani 1 1 d . . . . .
H41 H 0.003069 0.241140 0.079801 0.031 Uiso 1 1 calc R U . . .
C42 C -0.03238(15) 0.23296(14) -0.03047(13) 0.0370(4) Uani 1 1 d . . . . .
H42A H -0.088667 0.283151 -0.024831 0.055 Uiso 1 1 calc R U . . .
H42B H -0.053767 0.173987 -0.023496 0.055 Uiso 1 1 calc R U . . .
H42C H -0.000190 0.236442 -0.081097 0.055 Uiso 1 1 calc R U . . .
C43 C 0.07452(16) 0.33182(13) 0.01858(12) 0.0351(4) Uani 1 1 d . . . . .
H43A H 0.020028 0.382982 0.028119 0.053 Uiso 1 1 calc R U . . .
H43B H 0.102609 0.337026 -0.033227 0.053 Uiso 1 1 calc R U . . .
H43C H 0.123945 0.333660 0.054200 0.053 Uiso 1 1 calc R U . . .
C44 C 0.23736(13) -0.04247(12) 0.15271(10) 0.0264(4) Uani 1 1 d . . . . .
H44 H 0.201919 -0.011344 0.198501 0.032 Uiso 1 1 calc R U . . .
C45 C 0.19791(17) -0.12981(14) 0.14258(14) 0.0412(5) Uani 1 1 d . . . . .
H45A H 0.210855 -0.170755 0.186638 0.062 Uiso 1 1 calc R U . . .
H45B H 0.229708 -0.160846 0.096974 0.062 Uiso 1 1 calc R U . . .
H45C H 0.127830 -0.113918 0.137618 0.062 Uiso 1 1 calc R U . . .
C46 C 0.34479(15) -0.06672(13) 0.16771(12) 0.0340(4) Uani 1 1 d . . . . .
H46A H 0.352845 -0.105681 0.213359 0.051 Uiso 1 1 calc R U . . .
H46B H 0.369194 -0.010271 0.174804 0.051 Uiso 1 1 calc R U . . .
H46C H 0.381205 -0.099751 0.124569 0.051 Uiso 1 1 calc R U . . .
C47 C 0.07722(13) 0.14734(12) 0.39576(9) 0.0229(3) Uani 1 1 d . . . . .
C48 C 0.02516(13) 0.21987(12) 0.43978(10) 0.0269(4) Uani 1 1 d . . . . .
C49 C 0.05197(16) 0.22623(14) 0.51351(11) 0.0331(4) Uani 1 1 d . . . . .
H49 H 0.017047 0.273762 0.544866 0.040 Uiso 1 1 calc R U . . .
C50 C 0.12803(16) 0.16487(14) 0.54140(11) 0.0340(4) Uani 1 1 d . . . . .
H50 H 0.145336 0.170630 0.591463 0.041 Uiso 1 1 calc R U . . .
C51 C 0.17944(15) 0.09467(13) 0.49657(10) 0.0293(4) Uani 1 1 d . . . . .
H51 H 0.231987 0.053023 0.516380 0.035 Uiso 1 1 calc R U . . .
C52 C 0.15552(13) 0.08401(12) 0.42300(10) 0.0247(3) Uani 1 1 d . . . . .
C53 C -0.05837(14) 0.29025(13) 0.41082(11) 0.0302(4) Uani 1 1 d . . . . .
H53 H -0.069968 0.271773 0.359164 0.036 Uiso 1 1 calc R U . . .
C54 C -0.15264(16) 0.29347(17) 0.46068(13) 0.0428(5) Uani 1 1 d . . . . .
H54A H -0.205742 0.334576 0.437167 0.064 Uiso 1 1 calc R U . . .
H54B H -0.144907 0.316259 0.510572 0.064 Uiso 1 1 calc R U . . .
H54C H -0.167525 0.231631 0.466160 0.064 Uiso 1 1 calc R U . . .
C55 C -0.03387(16) 0.38669(13) 0.40407(12) 0.0349(4) Uani 1 1 d . . . . .
H55A H -0.087609 0.429406 0.382780 0.052 Uiso 1 1 calc R U . . .
H55B H 0.025229 0.385192 0.370904 0.052 Uiso 1 1 calc R U . . .
H55C H -0.023583 0.407076 0.454230 0.052 Uiso 1 1 calc R U . . .
C56 C 0.21060(13) 0.00445(12) 0.37532(10) 0.0261(3) Uani 1 1 d . . . . .
H56 H 0.210936 0.026280 0.321394 0.031 Uiso 1 1 calc R U . . .
C57 C 0.16017(17) -0.07837(14) 0.38116(14) 0.0413(5) Uani 1 1 d . . . . .
H57A H 0.199167 -0.128804 0.351785 0.062 Uiso 1 1 calc R U . . .
H57B H 0.096010 -0.061269 0.361242 0.062 Uiso 1 1 calc R U . . .
H57C H 0.153024 -0.098077 0.434210 0.062 Uiso 1 1 calc R U . . .
C58 C 0.31641(15) -0.02491(16) 0.39425(13) 0.0393(5) Uani 1 1 d . . . . .
H58A H 0.350967 -0.068745 0.356874 0.059 Uiso 1 1 calc R U . . .
H58B H 0.319007 -0.053922 0.444678 0.059 Uiso 1 1 calc R U . . .
H58C H 0.347024 0.029131 0.393321 0.059 Uiso 1 1 calc R U . . .
C59 C -0.04519(12) 0.35924(12) 0.21123(10) 0.0237(3) Uani 1 1 d . . . . .
C60 C -0.12013(13) 0.30885(13) 0.21054(11) 0.0286(4) Uani 1 1 d . . . . .
H60 H -0.105376 0.243795 0.215269 0.034 Uiso 1 1 calc R U . . .
C61 C -0.21524(14) 0.35280(15) 0.20306(12) 0.0350(4) Uani 1 1 d . . . . .
H61 H -0.264793 0.317446 0.203293 0.042 Uiso 1 1 calc R U . . .
C62 C -0.23906(14) 0.44749(15) 0.19524(12) 0.0359(4) Uani 1 1 d . . . . .
H62 H -0.304351 0.477263 0.190341 0.043 Uiso 1 1 calc R U . . .
C63 C -0.16571(14) 0.49800(14) 0.19472(11) 0.0319(4) Uani 1 1 d . . . . .
H63 H -0.180949 0.562916 0.188822 0.038 Uiso 1 1 calc R U . . .
C64 C -0.07064(13) 0.45502(12) 0.20267(10) 0.0266(4) Uani 1 1 d . . . . .
H64 H -0.021658 0.491035 0.202328 0.032 Uiso 1 1 calc R U . . .
C1_1 C 0.4060(2) 0.6927(2) 0.35464(18) 0.0362(7) Uani 0.769(4) 1 d D . P A 1
C2_1 C 0.3396(2) 0.6614(2) 0.3130(2) 0.0420(8) Uani 0.769(4) 1 d D . P A 1
H2_1 H 0.285922 0.640380 0.338349 0.050 Uiso 0.769(4) 1 calc R U P A 1
C3_1 C 0.3512(3) 0.6608(2) 0.2352(2) 0.0478(8) Uani 0.769(4) 1 d D . P A 1
H3_1 H 0.304850 0.639935 0.207444 0.057 Uiso 0.769(4) 1 calc R U P A 1
C4_1 C 0.4301(3) 0.69036(19) 0.19686(17) 0.0450(8) Uani 0.769(4) 1 d D . P A 1
H4_1 H 0.437501 0.689957 0.143237 0.054 Uiso 0.769(4) 1 calc R U P A 1
C5_1 C 0.4970(2) 0.7201(2) 0.23758(17) 0.0449(8) Uani 0.769(4) 1 d D . P A 1
H5_1 H 0.551308 0.739934 0.212088 0.054 Uiso 0.769(4) 1 calc R U P A 1
C6_1 C 0.4852(3) 0.7212(3) 0.31610(19) 0.0409(8) Uani 0.769(4) 1 d D . P A 1
H6_1 H 0.531819 0.741773 0.343790 0.049 Uiso 0.769(4) 1 calc R U P A 1
C7_1 C 0.3921(2) 0.6959(3) 0.43913(18) 0.0483(8) Uani 0.769(4) 1 d . . P A 1
H7A_1 H 0.448178 0.714463 0.459250 0.073 Uiso 0.769(4) 1 calc R U P A 1
H7B_1 H 0.385724 0.635027 0.459570 0.073 Uiso 0.769(4) 1 calc R U P A 1
H7C_1 H 0.333252 0.740429 0.453790 0.073 Uiso 0.769(4) 1 calc R U P A 1
C1_2 C 0.9487(2) 0.73706(16) 0.27541(13) 0.0484(6) Uani 1 1 d D . . . .
C2_2 C 0.9163(2) 0.82715(16) 0.25086(12) 0.0491(6) Uani 1 1 d D . . . .
H2_2 H 0.962075 0.865169 0.236631 0.059 Uiso 1 1 calc R U . . .
C3_2 C 0.8185(2) 0.86191(17) 0.24694(13) 0.0498(6) Uani 1 1 d D . . . .
H3_2 H 0.797818 0.923761 0.230675 0.060 Uiso 1 1 calc R U . . .
C4_2 C 0.7499(2) 0.80771(18) 0.26644(14) 0.0514(6) Uani 1 1 d D . . . .
H4_2 H 0.682806 0.831762 0.263259 0.062 Uiso 1 1 calc R U . . .
C5_2 C 0.7812(2) 0.71813(18) 0.29057(15) 0.0542(6) Uani 1 1 d D . . . .
H5_2 H 0.735272 0.680055 0.303949 0.065 Uiso 1 1 calc R U . . .
C6_2 C 0.8787(2) 0.68374(16) 0.29531(13) 0.0503(6) Uani 1 1 d D . . . .
H6_2 H 0.898762 0.622208 0.312552 0.060 Uiso 1 1 calc R U . . .
C7_2 C 1.0543(2) 0.7016(2) 0.28047(17) 0.0629(7) Uani 1 1 d . . . . .
H7A_2 H 1.064362 0.638269 0.300294 0.094 Uiso 1 1 calc R U . . .
H7B_2 H 1.080371 0.740059 0.314348 0.094 Uiso 1 1 calc R U . . .
H7C_2 H 1.087699 0.703037 0.230111 0.094 Uiso 1 1 calc R U . . .
C2_3 C 0.3907(8) 0.6885(7) 0.2496(5) 0.047(3) Uani 0.231(4) 1 d D . P A 2
H2_3 H 0.400786 0.697799 0.196619 0.056 Uiso 0.231(4) 1 calc R U P A 2
C1_3 C 0.4517(9) 0.7176(9) 0.2993(6) 0.049(3) Uani 0.231(4) 1 d D . P A 2
C3_3 C 0.3168(9) 0.6466(8) 0.2784(6) 0.050(3) Uani 0.231(4) 1 d D . P A 2
H3_3 H 0.274408 0.629454 0.244634 0.060 Uiso 0.231(4) 1 calc R U P A 2
C4_3 C 0.3017(6) 0.6281(6) 0.3556(5) 0.042(2) Uani 0.231(4) 1 d D . P A 2
H4_3 H 0.251915 0.596391 0.374187 0.050 Uiso 0.231(4) 1 calc R U P A 2
C5_3 C 0.3609(7) 0.6571(8) 0.4041(5) 0.049(3) Uani 0.231(4) 1 d D . P A 2
H5_3 H 0.349778 0.648798 0.457107 0.059 Uiso 0.231(4) 1 calc R U P A 2
C7_3 C 0.5324(10) 0.7649(10) 0.2731(10) 0.069(4) Uani 0.231(4) 1 d . . P A 2
H7A_3 H 0.524707 0.823295 0.299143 0.103 Uiso 0.231(4) 1 calc R U P A 2
H7B_3 H 0.531464 0.776646 0.218501 0.103 Uiso 0.231(4) 1 calc R U P A 2
H7C_3 H 0.594323 0.725959 0.284462 0.103 Uiso 0.231(4) 1 calc R U P A 2
C6_3 C 0.4374(8) 0.6988(10) 0.3756(6) 0.053(3) Uani 0.231(4) 1 d D . P A 2
H6_3 H 0.480481 0.714545 0.409447 0.064 Uiso 0.231(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 1.9576(14) . ?
Ga1 N2 1.9628(15) . ?
Ga1 Cl1 2.2322(5) . ?
Ga1 P1 2.3132(5) . ?
Ga2 N5 1.8762(14) . ?
Ga2 N3 1.9740(14) . ?
Ga2 N4 1.9758(14) . ?
Ga2 P1 2.3395(5) . ?
N1 C1 1.342(2) . ?
N1 C6 1.438(2) . ?
N2 C3 1.334(2) . ?
N2 C18 1.446(2) . ?
N3 C30 1.337(2) . ?
N3 C35 1.444(2) . ?
N4 C32 1.330(2) . ?
N4 C47 1.445(2) . ?
N5 C59 1.375(2) . ?
C1 C2 1.389(3) . ?
C1 C4 1.510(2) . ?
C2 C3 1.399(3) . ?
C3 C5 1.506(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.410(2) . ?
C7 C8 1.395(3) . ?
C7 C12 1.521(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.381(3) . ?
C10 C11 1.394(3) . ?
C11 C15 1.525(3) . ?
C12 C14 1.529(3) . ?
C12 C13 1.542(3) . ?
C15 C17 1.527(3) . ?
C15 C16 1.534(3) . ?
C18 C19 1.406(2) . ?
C18 C23 1.409(2) . ?
C19 C20 1.393(3) . ?
C19 C24 1.520(2) . ?
C20 C21 1.387(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.394(3) . ?
C23 C27 1.523(2) . ?
C24 C25 1.536(3) . ?
C24 C26 1.537(2) . ?
C27 C29 1.526(3) . ?
C27 C28 1.538(3) . ?
C30 C31 1.398(2) . ?
C30 C33 1.513(2) . ?
C31 C32 1.401(2) . ?
C32 C34 1.506(2) . ?
C35 C36 1.398(2) . ?
C35 C40 1.408(2) . ?
C36 C37 1.397(3) . ?
C36 C41 1.517(2) . ?
C37 C38 1.383(3) . ?
C38 C39 1.387(3) . ?
C39 C40 1.390(3) . ?
C40 C44 1.523(2) . ?
C41 C43 1.525(3) . ?
C41 C42 1.531(3) . ?
C44 C45 1.526(3) . ?
C44 C46 1.528(3) . ?
C47 C48 1.406(2) . ?
C47 C52 1.409(2) . ?
C48 C49 1.401(3) . ?
C48 C53 1.524(3) . ?
C49 C50 1.377(3) . ?
C50 C51 1.387(3) . ?
C51 C52 1.395(2) . ?
C52 C56 1.527(2) . ?
C53 C54 1.533(3) . ?
C53 C55 1.534(3) . ?
C56 C58 1.530(3) . ?
C56 C57 1.530(3) . ?
C59 C64 1.404(2) . ?
C59 C60 1.407(3) . ?
C60 C61 1.387(3) . ?
C61 C62 1.386(3) . ?
C62 C63 1.387(3) . ?
C63 C64 1.384(3) . ?
C1_1 C2_1 1.389(5) . ?
C1_1 C6_1 1.392(5) . ?
C1_1 C7_1 1.499(4) . ?
C2_1 C3_1 1.378(5) . ?
C3_1 C4_1 1.394(5) . ?
C4_1 C5_1 1.375(4) . ?
C5_1 C6_1 1.392(4) . ?
C1_2 C2_2 1.394(3) . ?
C1_2 C6_2 1.398(4) . ?
C1_2 C7_2 1.488(4) . ?
C2_2 C3_2 1.382(4) . ?
C3_2 C4_2 1.388(4) . ?
C4_2 C5_2 1.382(4) . ?
C5_2 C6_2 1.378(4) . ?
C2_3 C3_3 1.370(11) . ?
C2_3 C1_3 1.409(11) . ?
C1_3 C6_3 1.381(11) . ?
C1_3 C7_3 1.485(16) . ?
C3_3 C4_3 1.398(10) . ?
C4_3 C5_3 1.376(10) . ?
C5_3 C6_3 1.396(10) . ?

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
N1 Ga1 N2 95.81(6) . . ?
N1 Ga1 Cl1 104.10(4) . . ?
N2 Ga1 Cl1 102.50(4) . . ?
N1 Ga1 P1 113.11(4) . . ?
N2 Ga1 P1 117.93(4) . . ?
Cl1 Ga1 P1 119.932(18) . . ?
N5 Ga2 N3 110.75(6) . . ?
N5 Ga2 N4 110.94(6) . . ?
N3 Ga2 N4 93.75(6) . . ?
N5 Ga2 P1 113.26(5) . . ?
N3 Ga2 P1 111.86(4) . . ?
N4 Ga2 P1 114.73(4) . . ?
Ga1 P1 Ga2 111.071(18) . . ?
C1 N1 C6 119.64(14) . . ?
C1 N1 Ga1 119.59(12) . . ?
C6 N1 Ga1 120.67(11) . . ?
C3 N2 C18 119.10(15) . . ?
C3 N2 Ga1 119.96(12) . . ?
C18 N2 Ga1 120.67(11) . . ?
C30 N3 C35 118.75(13) . . ?
C30 N3 Ga2 121.84(11) . . ?
C35 N3 Ga2 119.42(10) . . ?
C32 N4 C47 118.76(14) . . ?
C32 N4 Ga2 122.07(12) . . ?
C47 N4 Ga2 119.00(11) . . ?
C59 N5 Ga2 134.67(12) . . ?
N1 C1 C2 123.86(16) . . ?
N1 C1 C4 120.14(17) . . ?
C2 C1 C4 115.99(16) . . ?
C1 C2 C3 128.41(16) . . ?
N2 C3 C2 123.84(17) . . ?
N2 C3 C5 120.40(17) . . ?
C2 C3 C5 115.72(16) . . ?
C7 C6 C11 121.43(17) . . ?
C7 C6 N1 120.18(15) . . ?
C11 C6 N1 118.39(16) . . ?
C8 C7 C6 118.20(17) . . ?
C8 C7 C12 119.19(18) . . ?
C6 C7 C12 122.59(16) . . ?
C9 C8 C7 121.1(2) . . ?
C8 C9 C10 120.04(19) . . ?
C9 C10 C11 121.39(18) . . ?
C10 C11 C6 117.79(19) . . ?
C10 C11 C15 119.81(17) . . ?
C6 C11 C15 122.35(17) . . ?
C7 C12 C14 111.22(17) . . ?
C7 C12 C13 111.29(16) . . ?
C14 C12 C13 109.91(18) . . ?
C11 C15 C17 112.34(19) . . ?
C11 C15 C16 110.79(19) . . ?
C17 C15 C16 109.93(18) . . ?
C19 C18 C23 121.69(16) . . ?
C19 C18 N2 119.72(15) . . ?
C23 C18 N2 118.59(15) . . ?
C20 C19 C18 117.81(16) . . ?
C20 C19 C24 118.99(16) . . ?
C18 C19 C24 123.20(16) . . ?
C21 C20 C19 121.40(17) . . ?
C22 C21 C20 119.95(18) . . ?
C21 C22 C23 121.03(18) . . ?
C22 C23 C18 118.12(16) . . ?
C22 C23 C27 120.70(16) . . ?
C18 C23 C27 121.13(16) . . ?
C19 C24 C25 112.04(16) . . ?
C19 C24 C26 110.47(15) . . ?
C25 C24 C26 109.99(15) . . ?
C23 C27 C29 112.39(15) . . ?
C23 C27 C28 111.11(15) . . ?
C29 C27 C28 110.82(15) . . ?
N3 C30 C31 123.49(15) . . ?
N3 C30 C33 120.26(16) . . ?
C31 C30 C33 116.24(15) . . ?
C30 C31 C32 127.91(16) . . ?
N4 C32 C31 123.68(16) . . ?
N4 C32 C34 120.34(16) . . ?
C31 C32 C34 115.98(15) . . ?
C36 C35 C40 121.78(16) . . ?
C36 C35 N3 120.32(14) . . ?
C40 C35 N3 117.89(15) . . ?
C37 C36 C35 118.11(16) . . ?
C37 C36 C41 119.67(16) . . ?
C35 C36 C41 122.20(16) . . ?
C38 C37 C36 121.08(17) . . ?
C37 C38 C39 119.80(17) . . ?
C38 C39 C40 121.37(17) . . ?
C39 C40 C35 117.83(16) . . ?
C39 C40 C44 120.21(16) . . ?
C35 C40 C44 121.92(16) . . ?
C36 C41 C43 111.25(15) . . ?
C36 C41 C42 111.25(15) . . ?
C43 C41 C42 110.62(16) . . ?
C40 C44 C45 111.17(15) . . ?
C40 C44 C46 112.77(16) . . ?
C45 C44 C46 110.10(15) . . ?
C48 C47 C52 122.08(16) . . ?
C48 C47 N4 119.81(15) . . ?
C52 C47 N4 118.11(15) . . ?
C49 C48 C47 117.65(17) . . ?
C49 C48 C53 119.45(17) . . ?
C47 C48 C53 122.91(16) . . ?
C50 C49 C48 121.23(18) . . ?
C49 C50 C51 120.16(17) . . ?
C50 C51 C52 121.33(18) . . ?
C51 C52 C47 117.53(16) . . ?
C51 C52 C56 120.69(16) . . ?
C47 C52 C56 121.76(15) . . ?
C48 C53 C54 112.26(17) . . ?
C48 C53 C55 111.69(16) . . ?
C54 C53 C55 109.33(16) . . ?
C52 C56 C58 112.87(15) . . ?
C52 C56 C57 111.95(16) . . ?
C58 C56 C57 110.06(17) . . ?
N5 C59 C64 120.30(16) . . ?
N5 C59 C60 122.47(16) . . ?
C64 C59 C60 117.23(16) . . ?
C61 C60 C59 120.94(18) . . ?
C62 C61 C60 120.98(19) . . ?
C61 C62 C63 118.73(17) . . ?
C64 C63 C62 120.85(18) . . ?
C63 C64 C59 121.26(17) . . ?
C2_1 C1_1 C6_1 118.5(3) . . ?
C2_1 C1_1 C7_1 120.5(3) . . ?
C6_1 C1_1 C7_1 121.0(3) . . ?
C3_1 C2_1 C1_1 120.5(3) . . ?
C2_1 C3_1 C4_1 120.8(3) . . ?
C5_1 C4_1 C3_1 119.2(3) . . ?
C4_1 C5_1 C6_1 120.1(3) . . ?
C5_1 C6_1 C1_1 121.0(3) . . ?
C2_2 C1_2 C6_2 117.4(3) . . ?
C2_2 C1_2 C7_2 119.9(3) . . ?
C6_2 C1_2 C7_2 122.6(2) . . ?
C3_2 C2_2 C1_2 120.8(2) . . ?
C2_2 C3_2 C4_2 120.9(2) . . ?
C5_2 C4_2 C3_2 118.8(3) . . ?
C6_2 C5_2 C4_2 120.3(3) . . ?
C5_2 C6_2 C1_2 121.7(2) . . ?
C3_3 C2_3 C1_3 119.4(8) . . ?
C6_3 C1_3 C2_3 118.4(8) . . ?
C6_3 C1_3 C7_3 118.6(11) . . ?
C2_3 C1_3 C7_3 123.0(11) . . ?
C2_3 C3_3 C4_3 122.3(8) . . ?
C5_3 C4_3 C3_3 118.1(8) . . ?
C4_3 C5_3 C6_3 120.2(8) . . ?
C1_3 C6_3 C5_3 121.4(9) . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.065

