# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mc21046
_database_code_depnum_ccdc_archive 'CCDC 2384332'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H74 Ga2 N2 P2, C6 D6'
_chemical_formula_sum            'C54 H74 D6 Ga2 N2 P2'
_chemical_formula_weight         964.61
_chemical_melting_point          ?
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'
D D 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2842(7)
_cell_length_b                   14.0429(7)
_cell_length_c                   13.7970(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.272(2)
_cell_angle_gamma                90
_cell_volume                     2569.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.842
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.686413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0678 before and 0.0448 after correction.
 
For component 2:
 wR2(int) was 0.1015 before and 0.0457 after correction.
 The Ratio of minimum to maximum transmission is 0.92.

Final HKLF 4 output contains 119020 reflections, Rint = 0.0550
 (56830 with I > 3sig(I), Rint = 0.0399)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_recrystallization_method 
'The material was recrystallised from d6-benzene by slow evaporation'
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            119020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ImuS-Mo
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7584
_reflns_number_total             8531
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX4
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8531
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.9662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          
;
The twinned diffraction pattern was deconvoluted with cell_now and SAINT.  Twin la [1 0 0 0 -1 0 -0.11767 0 -1] and refined twin scale factor 0.4338(11).

Part of the molecule, including the gallium and phosphine sites, was modelled as disordered consistent with peaks in a difference map.  Displacement ellipsoid and geometric restraints were used.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5662(11)
 0.4338(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 P1-Ga1 \\sim P1-Ga1A
 with sigma of 0.02
 N1-Ga1 \\sim N1-Ga1A
 with sigma of 0.02
4. Rigid bond restraints
 C8A, C11A, C9A, C10A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C8A \\sim C11A \\sim C9A \\sim C10A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
6. Rigid body (RIGU) restrains
 C8A, C11A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C2A, C3A, C4A, C5A, C6A}
{C8, C9, C10A, C11} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C8A, C9A, C10, C11A}
{C12, C13, C14, C15} sigma for 1-2: 0.02, 1-3: 0.02
as in
{C12A, C13A, C14A, C15A}
8. Others
 Sof(Ga1A)=Sof(P1A)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C8A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=1-FVAR(1)
 Sof(Ga1)=Sof(P1)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C12)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(2)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(2)
9.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C2A(H2A), C5A(H5A)
9.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB)
9.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C25(D25), C26(D26), C27(D27)
9.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10A(H10A,H10B,H10C), C11(H11A,H11B,H11C), C9A(H9AA,H9AB,
 H9AC), C10(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C13A(H13D,H13E,H13F), C14A(H14D,H14E,
 H14F), C15A(H15D,H15E,H15F), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.44337(5) 0.55829(4) 0.45699(4) 0.02488(17) Uani 0.7084(13) 1 d D . P A
1
Ga1A Ga 0.54970(11) 0.56912(9) 0.47502(9) 0.0255(5) Uani 0.2916(13) 1 d D . P A
2
P1 P 0.4619(3) 0.7297(4) 0.5072(4) 0.0172(6) Uani 0.7084(13) 1 d . . P A 1
P1A P 0.4914(6) 0.7312(12) 0.5136(12) 0.027(2) Uani 0.2916(13) 1 d . . P A 2
N1 N 0.4977(3) 0.6070(2) 0.3340(2) 0.0340(8) Uani 1 1 d D . . . .
C1 C 0.5043(3) 0.7012(3) 0.3227(3) 0.0326(9) Uani 1 1 d . . . . .
C2 C 0.5356(5) 0.7508(4) 0.2288(4) 0.0255(14) Uani 0.710(8) 1 d D . P A 1
H2 H 0.569107 0.710092 0.180666 0.031 Uiso 0.710(8) 1 calc R U P A 1
C3 C 0.4370(6) 0.8008(5) 0.1928(5) 0.0383(18) Uani 0.710(8) 1 d D . P A 1
H3A H 0.379110 0.756432 0.192587 0.046 Uiso 0.710(8) 1 calc R U P A 1
H3B H 0.442423 0.826757 0.126598 0.046 Uiso 0.710(8) 1 calc R U P A 1
C4 C 0.4255(6) 0.8819(5) 0.2675(5) 0.0420(19) Uani 0.710(8) 1 d D . P A 1
H4A H 0.429718 0.945227 0.236471 0.050 Uiso 0.710(8) 1 calc R U P A 1
H4B H 0.360712 0.876796 0.299230 0.050 Uiso 0.710(8) 1 calc R U P A 1
C5 C 0.5154(5) 0.8646(4) 0.3402(4) 0.0299(15) Uani 0.710(8) 1 d D . P A 1
H5 H 0.533867 0.919269 0.384133 0.036 Uiso 0.710(8) 1 calc R U P A 1
C6 C 0.5961(6) 0.8355(5) 0.2702(6) 0.037(2) Uani 0.710(8) 1 d D . P A 1
H6A H 0.607981 0.884909 0.220953 0.045 Uiso 0.710(8) 1 calc R U P A 1
H6B H 0.660605 0.816469 0.304248 0.045 Uiso 0.710(8) 1 calc R U P A 1
C2A C 0.4468(11) 0.8656(8) 0.3441(8) 0.021(3) Uani 0.290(8) 1 d D . P A 2
H2A H 0.411581 0.910880 0.386664 0.025 Uiso 0.290(8) 1 calc R U P A 2
C3A C 0.5446(11) 0.8998(10) 0.2996(11) 0.036(4) Uani 0.290(8) 1 d D . P A 2
H3AA H 0.601135 0.903908 0.349469 0.044 Uiso 0.290(8) 1 calc R U P A 2
H3AB H 0.535124 0.962583 0.267769 0.044 Uiso 0.290(8) 1 calc R U P A 2
C4A C 0.5631(13) 0.8202(13) 0.2243(13) 0.045(6) Uani 0.290(8) 1 d D . P A 2
H4AA H 0.567711 0.847159 0.158387 0.054 Uiso 0.290(8) 1 calc R U P A 2
H4AB H 0.625705 0.784551 0.242109 0.054 Uiso 0.290(8) 1 calc R U P A 2
C5A C 0.4702(13) 0.7561(9) 0.2293(11) 0.031(4) Uani 0.290(8) 1 d D . P A 2
H5A H 0.455087 0.715448 0.170743 0.037 Uiso 0.290(8) 1 calc R U P A 2
C6A C 0.3889(10) 0.8307(11) 0.2497(10) 0.032(4) Uani 0.290(8) 1 d D . P A 2
H6AA H 0.322587 0.802096 0.261497 0.038 Uiso 0.290(8) 1 calc R U P A 2
H6AB H 0.381564 0.880560 0.199059 0.038 Uiso 0.290(8) 1 calc R U P A 2
C7 C 0.4915(4) 0.7695(3) 0.3921(3) 0.0377(11) Uani 1 1 d . . . . .
C8 C 0.5621(8) 0.7705(7) 0.5959(8) 0.041(3) Uani 0.7084(13) 1 d D . P A 1
C9 C 0.6596(6) 0.7206(8) 0.5657(9) 0.105(5) Uani 0.7084(13) 1 d D . P A 1
H9A H 0.655991 0.652505 0.580653 0.157 Uiso 0.7084(13) 1 calc R U P A 1
H9B H 0.718111 0.748695 0.601476 0.157 Uiso 0.7084(13) 1 calc R U P A 1
H9C H 0.666240 0.729025 0.495829 0.157 Uiso 0.7084(13) 1 calc R U P A 1
C10A C 0.570(2) 0.8853(19) 0.6266(14) 0.035(5) Uani 0.2916(13) 1 d . U P A 2
H10A H 0.563209 0.928831 0.571095 0.053 Uiso 0.2916(13) 1 calc R U P A 2
H10B H 0.624925 0.906822 0.671609 0.053 Uiso 0.2916(13) 1 calc R U P A 2
H10C H 0.506685 0.884632 0.660065 0.053 Uiso 0.2916(13) 1 calc R U P A 2
C11 C 0.5411(10) 0.7415(10) 0.6975(6) 0.119(5) Uani 0.7084(13) 1 d D . P A 1
H11A H 0.474358 0.764752 0.713047 0.179 Uiso 0.7084(13) 1 calc R U P A 1
H11B H 0.592429 0.768851 0.743092 0.179 Uiso 0.7084(13) 1 calc R U P A 1
H11C H 0.542706 0.671885 0.702558 0.179 Uiso 0.7084(13) 1 calc R U P A 1
C8A C 0.5911(15) 0.7919(16) 0.5934(16) 0.029(4) Uani 0.2916(13) 1 d D U P A 2
C9A C 0.6818(13) 0.7860(13) 0.5313(13) 0.046(4) Uani 0.2916(13) 1 d D U P A 2
H9AA H 0.686349 0.721790 0.504153 0.069 Uiso 0.2916(13) 1 calc R U P A 2
H9AB H 0.743319 0.799995 0.571464 0.069 Uiso 0.2916(13) 1 calc R U P A 2
H9AC H 0.674352 0.832478 0.478423 0.069 Uiso 0.2916(13) 1 calc R U P A 2
C10 C 0.5807(11) 0.8811(9) 0.5855(8) 0.074(4) Uani 0.7084(13) 1 d . . P A 1
H10D H 0.588081 0.896808 0.517093 0.111 Uiso 0.7084(13) 1 calc R U P A 1
H10E H 0.642209 0.899003 0.623710 0.111 Uiso 0.7084(13) 1 calc R U P A 1
H10F H 0.523174 0.916014 0.609333 0.111 Uiso 0.7084(13) 1 calc R U P A 1
C11A C 0.6166(14) 0.7395(18) 0.6857(13) 0.055(5) Uani 0.2916(13) 1 d D U P A 2
H11D H 0.581682 0.769008 0.738697 0.083 Uiso 0.2916(13) 1 calc R U P A 2
H11E H 0.689567 0.742034 0.700520 0.083 Uiso 0.2916(13) 1 calc R U P A 2
H11F H 0.595254 0.672902 0.678489 0.083 Uiso 0.2916(13) 1 calc R U P A 2
C12 C 0.3338(6) 0.7741(5) 0.5317(6) 0.0386(18) Uani 0.7084(13) 1 d D . P A 1
C13 C 0.3292(9) 0.8820(6) 0.5397(8) 0.052(3) Uani 0.7084(13) 1 d D . P A 1
H13A H 0.373374 0.903129 0.594880 0.078 Uiso 0.7084(13) 1 calc R U P A 1
H13B H 0.259763 0.901703 0.549585 0.078 Uiso 0.7084(13) 1 calc R U P A 1
H13C H 0.351525 0.910716 0.479867 0.078 Uiso 0.7084(13) 1 calc R U P A 1
C14 C 0.2982(8) 0.7245(7) 0.6204(8) 0.090(4) Uani 0.7084(13) 1 d D . P A 1
H14A H 0.326210 0.659926 0.624047 0.135 Uiso 0.7084(13) 1 calc R U P A 1
H14B H 0.224419 0.721083 0.616215 0.135 Uiso 0.7084(13) 1 calc R U P A 1
H14C H 0.320915 0.760181 0.678670 0.135 Uiso 0.7084(13) 1 calc R U P A 1
C15 C 0.2666(6) 0.7419(5) 0.4425(8) 0.067(2) Uani 0.7084(13) 1 d D . P A 1
H15A H 0.287065 0.775520 0.384596 0.101 Uiso 0.7084(13) 1 calc R U P A 1
H15B H 0.195963 0.756538 0.453155 0.101 Uiso 0.7084(13) 1 calc R U P A 1
H15C H 0.274195 0.673102 0.433228 0.101 Uiso 0.7084(13) 1 calc R U P A 1
C12A C 0.3611(14) 0.7514(11) 0.5706(15) 0.044(6) Uani 0.2916(13) 1 d D . P A 2
C13A C 0.318(2) 0.8531(13) 0.564(2) 0.070(10) Uani 0.2916(13) 1 d D . P A 2
H13D H 0.356542 0.894459 0.609977 0.105 Uiso 0.2916(13) 1 calc R U P A 2
H13E H 0.247088 0.852086 0.581069 0.105 Uiso 0.2916(13) 1 calc R U P A 2
H13F H 0.322274 0.877461 0.498232 0.105 Uiso 0.2916(13) 1 calc R U P A 2
C14A C 0.3611(18) 0.7206(18) 0.6761(16) 0.080(8) Uani 0.2916(13) 1 d D . P A 2
H14D H 0.397488 0.660131 0.684521 0.120 Uiso 0.2916(13) 1 calc R U P A 2
H14E H 0.291478 0.712294 0.694534 0.120 Uiso 0.2916(13) 1 calc R U P A 2
H14F H 0.394398 0.769318 0.717438 0.120 Uiso 0.2916(13) 1 calc R U P A 2
C15A C 0.2863(17) 0.6858(17) 0.511(2) 0.123(14) Uani 0.2916(13) 1 d D . P A 2
H15D H 0.263314 0.718025 0.450750 0.184 Uiso 0.2916(13) 1 calc R U P A 2
H15E H 0.228222 0.671670 0.549271 0.184 Uiso 0.2916(13) 1 calc R U P A 2
H15F H 0.320336 0.626239 0.495379 0.184 Uiso 0.2916(13) 1 calc R U P A 2
C16 C 0.5154(3) 0.5441(2) 0.2563(3) 0.0276(9) Uani 1 1 d . . . . .
C17 C 0.4336(4) 0.5037(3) 0.2027(4) 0.0424(11) Uani 1 1 d . . . . .
C18 C 0.4524(5) 0.4411(3) 0.1284(3) 0.0567(15) Uani 1 1 d . . . . .
H18 H 0.396680 0.414557 0.091515 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5476(5) 0.4157(3) 0.1059(3) 0.0537(15) Uani 1 1 d . . . . .
C20 C 0.6271(4) 0.4551(3) 0.1598(3) 0.0450(12) Uani 1 1 d . . . . .
H20 H 0.693877 0.438538 0.145176 0.054 Uiso 1 1 calc R U . . .
C21 C 0.6131(3) 0.5183(3) 0.2349(3) 0.0322(10) Uani 1 1 d . . . . .
C22 C 0.3270(4) 0.5299(4) 0.2250(6) 0.081(2) Uani 1 1 d . . . . .
H22A H 0.315925 0.514458 0.292808 0.121 Uiso 1 1 calc R U . . .
H22B H 0.279254 0.493988 0.182269 0.121 Uiso 1 1 calc R U . . .
H22C H 0.316582 0.598286 0.214272 0.121 Uiso 1 1 calc R U . . .
C23 C 0.5625(6) 0.3457(4) 0.0240(4) 0.098(3) Uani 1 1 d . . . . .
H23A H 0.533244 0.284071 0.040092 0.147 Uiso 1 1 calc R U . . .
H23B H 0.634787 0.337954 0.015362 0.147 Uiso 1 1 calc R U . . .
H23C H 0.529229 0.370043 -0.036169 0.147 Uiso 1 1 calc R U . . .
C24 C 0.7010(3) 0.5584(4) 0.2959(4) 0.0494(12) Uani 1 1 d . . . . .
H24A H 0.709569 0.625837 0.280189 0.074 Uiso 1 1 calc R U . . .
H24B H 0.762480 0.523421 0.282251 0.074 Uiso 1 1 calc R U . . .
H24C H 0.688089 0.551853 0.364782 0.074 Uiso 1 1 calc R U . . .
C25 C 0.8973(4) 0.5005(4) 0.5056(4) 0.0538(13) Uani 1 1 d . . . . .
D25 D 0.826110 0.500881 0.509459 0.065 Uiso 1 1 calc R U . . .
C26 C 0.9426(4) 0.5632(4) 0.4438(4) 0.0545(12) Uani 1 1 d . . . . .
D26 D 0.902791 0.606695 0.405239 0.065 Uiso 1 1 calc R U . . .
C27 C 1.0450(4) 0.5618(4) 0.4388(3) 0.0555(13) Uani 1 1 d . . . . .
D27 D 1.076434 0.604462 0.396386 0.067 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 Ga1 2.4796(12) 3_666 ?
Ga1 P1 2.513(6) . ?
Ga1 N1 2.002(3) . ?
Ga1A Ga1A 2.468(3) 3_666 ?
Ga1A P1A 2.472(16) . ?
Ga1A N1 2.096(3) . ?
P1 C7 1.749(7) . ?
P1 C8 1.847(11) . ?
P1 C12 1.862(8) . ?
P1A C7 1.760(16) . ?
P1A C8A 1.88(3) . ?
P1A C12A 1.96(2) . ?
N1 C1 1.335(4) . ?
N1 C16 1.418(4) . ?
C1 C2 1.548(7) . ?
C1 C5A 1.547(16) . ?
C1 C7 1.374(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.543(8) . ?
C2 C6 1.528(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.548(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.536(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.538(8) . ?
C5 C7 1.556(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C2A H2A 1.0000 . ?
C2A C3A 1.545(16) . ?
C2A C6A 1.553(15) . ?
C2A C7 1.602(13) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.556(17) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.532(18) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.543(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C8 C9 1.550(11) . ?
C8 C11 1.501(11) . ?
C8 C10 1.580(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10A C8A 1.42(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8A C9A 1.520(18) . ?
C8A C11A 1.49(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C13 1.521(9) . ?
C12 C14 1.508(11) . ?
C12 C15 1.546(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C12A C13A 1.540(18) . ?
C12A C14A 1.52(2) . ?
C12A C15A 1.556(19) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.400(6) . ?
C16 C21 1.395(5) . ?
C17 C18 1.383(7) . ?
C17 C22 1.512(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(7) . ?
C19 C20 1.373(7) . ?
C19 C23 1.518(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C21 C24 1.509(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 D25 0.9500 . ?
C25 C26 1.387(7) . ?
C25 C27 1.370(7) 3_766 ?
C26 D26 0.9500 . ?
C26 C27 1.366(6) . ?
C27 D27 0.9500 . ?

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
Ga1 Ga1 P1 116.95(11) 3_666 . ?
N1 Ga1 Ga1 113.13(10) . 3_666 ?
N1 Ga1 P1 82.66(15) . . ?
Ga1A Ga1A P1A 119.0(3) 3_666 . ?
N1 Ga1A Ga1A 107.79(13) . 3_666 ?
N1 Ga1A P1A 82.9(4) . . ?
C7 P1 Ga1 94.6(3) . . ?
C7 P1 C8 108.1(4) . . ?
C7 P1 C12 108.2(4) . . ?
C8 P1 Ga1 122.4(4) . . ?
C8 P1 C12 114.1(5) . . ?
C12 P1 Ga1 107.1(3) . . ?
C7 P1A Ga1A 93.4(7) . . ?
C7 P1A C8A 112.4(10) . . ?
C7 P1A C12A 112.7(8) . . ?
C8A P1A Ga1A 109.0(8) . . ?
C8A P1A C12A 107.9(11) . . ?
C12A P1A Ga1A 120.9(8) . . ?
C1 N1 Ga1 117.8(3) . . ?
C1 N1 Ga1A 109.8(3) . . ?
C1 N1 C16 120.9(3) . . ?
C16 N1 Ga1 120.8(2) . . ?
C16 N1 Ga1A 118.9(2) . . ?
N1 C1 C2 124.5(4) . . ?
N1 C1 C5A 125.0(5) . . ?
N1 C1 C7 126.8(4) . . ?
C7 C1 C2 108.6(3) . . ?
C7 C1 C5A 101.0(5) . . ?
C1 C2 H2 116.7 . . ?
C3 C2 C1 102.2(5) . . ?
C3 C2 H2 116.7 . . ?
C6 C2 C1 101.4(4) . . ?
C6 C2 H2 116.7 . . ?
C6 C2 C3 100.6(5) . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C2 C3 C4 103.6(5) . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C3 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C5 C4 C3 102.4(5) . . ?
C5 C4 H4A 111.3 . . ?
C5 C4 H4B 111.3 . . ?
C4 C5 H5 115.4 . . ?
C4 C5 C6 100.1(5) . . ?
C4 C5 C7 105.3(5) . . ?
C6 C5 H5 115.4 . . ?
C6 C5 C7 103.3(5) . . ?
C7 C5 H5 115.4 . . ?
C2 C6 C5 94.1(5) . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C3A C2A H2A 117.9 . . ?
C3A C2A C6A 98.8(9) . . ?
C3A C2A C7 97.2(10) . . ?
C6A C2A H2A 117.9 . . ?
C6A C2A C7 103.6(8) . . ?
C7 C2A H2A 117.9 . . ?
C2A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
C2A C3A C4A 102.1(10) . . ?
H3AA C3A H3AB 109.2 . . ?
C4A C3A H3AA 111.4 . . ?
C4A C3A H3AB 111.4 . . ?
C3A C4A H4AA 111.0 . . ?
C3A C4A H4AB 111.0 . . ?
H4AA C4A H4AB 109.0 . . ?
C5A C4A C3A 103.6(10) . . ?
C5A C4A H4AA 111.0 . . ?
C5A C4A H4AB 111.0 . . ?
C1 C5A H5A 115.1 . . ?
C4A C5A C1 97.6(12) . . ?
C4A C5A H5A 115.1 . . ?
C4A C5A C6A 100.5(10) . . ?
C6A C5A C1 111.2(10) . . ?
C6A C5A H5A 115.1 . . ?
C2A C6A H6AA 113.1 . . ?
C2A C6A H6AB 113.1 . . ?
C5A C6A C2A 92.8(9) . . ?
C5A C6A H6AA 113.1 . . ?
C5A C6A H6AB 113.1 . . ?
H6AA C6A H6AB 110.5 . . ?
C1 C7 P1 116.9(3) . . ?
C1 C7 P1A 117.2(6) . . ?
C1 C7 C5 104.0(4) . . ?
C1 C7 C2A 111.0(5) . . ?
C5 C7 P1 139.0(4) . . ?
C2A C7 P1A 129.1(7) . . ?
C9 C8 P1 105.3(7) . . ?
C9 C8 C10 106.5(9) . . ?
C11 C8 P1 111.6(7) . . ?
C11 C8 C9 109.3(9) . . ?
C11 C8 C10 112.9(9) . . ?
C10 C8 P1 110.8(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10A C8A P1A 117.5(17) . . ?
C10A C8A C9A 114.2(18) . . ?
C10A C8A C11A 103(2) . . ?
C9A C8A P1A 101.6(15) . . ?
C11A C8A P1A 113.2(16) . . ?
C11A C8A C9A 107.7(15) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8 C10 H10D 109.5 . . ?
C8 C10 H10E 109.5 . . ?
C8 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C8A C11A H11D 109.5 . . ?
C8A C11A H11E 109.5 . . ?
C8A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C12 P1 112.8(7) . . ?
C13 C12 C15 109.0(8) . . ?
C14 C12 P1 109.0(6) . . ?
C14 C12 C13 112.7(7) . . ?
C14 C12 C15 108.5(7) . . ?
C15 C12 P1 104.5(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13A C12A P1A 116.5(16) . . ?
C13A C12A C15A 107.2(16) . . ?
C14A C12A P1A 113.0(13) . . ?
C14A C12A C13A 107.3(15) . . ?
C14A C12A C15A 107.6(16) . . ?
C15A C12A P1A 104.7(14) . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16 N1 119.6(4) . . ?
C21 C16 N1 121.2(4) . . ?
C21 C16 C17 119.1(4) . . ?
C16 C17 C22 120.1(5) . . ?
C18 C17 C16 118.8(5) . . ?
C18 C17 C22 121.1(5) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.9(5) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C23 120.0(6) . . ?
C20 C19 C23 122.4(6) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(5) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C24 119.0(4) . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 C24 121.6(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 D25 119.9 . . ?
C27 C25 D25 119.9 3_766 . ?
C27 C25 C26 120.1(5) 3_766 . ?
C25 C26 D26 120.3 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 D26 120.3 . . ?
C25 C27 D27 119.7 3_766 . ?
C26 C27 C25 120.5(5) . 3_766 ?
C26 C27 D27 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 -6.2(4) . . . . ?
Ga1 P1 C7 C5 178.4(6) . . . . ?
Ga1 P1 C8 C9 44.8(8) . . . . ?
Ga1 P1 C8 C11 -73.7(9) . . . . ?
Ga1 P1 C8 C10 159.5(6) . . . . ?
Ga1 P1 C12 C13 -166.5(6) . . . . ?
Ga1 P1 C12 C14 67.6(7) . . . . ?
Ga1 P1 C12 C15 -48.2(6) . . . . ?
Ga1 N1 C1 C2 -174.4(4) . . . . ?
Ga1 N1 C1 C7 10.1(7) . . . . ?
Ga1 N1 C16 C17 70.5(4) . . . . ?
Ga1 N1 C16 C21 -106.6(4) . . . . ?
Ga1A P1A C7 C1 10.3(5) . . . . ?
Ga1A P1A C7 C2A 169.7(7) . . . . ?
Ga1A P1A C8A C10A -177.7(16) . . . . ?
Ga1A P1A C8A C9A 57.0(15) . . . . ?
Ga1A P1A C8A C11A -58.2(17) . . . . ?
Ga1A N1 C1 C5A -178.2(8) . . . . ?
Ga1A N1 C1 C7 -33.7(6) . . . . ?
Ga1A N1 C16 C17 117.7(4) . . . . ?
Ga1A N1 C16 C21 -59.4(4) . . . . ?
N1 C1 C2 C3 112.6(5) . . . . ?
N1 C1 C2 C6 -143.8(5) . . . . ?
N1 C1 C5A C4A -134.6(8) . . . . ?
N1 C1 C5A C6A 121.0(9) . . . . ?
N1 C1 C7 P1 -0.8(7) . . . . ?
N1 C1 C7 P1A 13.7(8) . . . . ?
N1 C1 C7 C5 176.1(5) . . . . ?
N1 C1 C7 C2A -149.3(7) . . . . ?
N1 C16 C17 C18 -178.7(4) . . . . ?
N1 C16 C17 C22 2.4(6) . . . . ?
N1 C16 C21 C20 178.6(4) . . . . ?
N1 C16 C21 C24 0.0(5) . . . . ?
C1 N1 C16 C17 -100.8(5) . . . . ?
C1 N1 C16 C21 82.1(5) . . . . ?
C1 C2 C3 C4 70.6(5) . . . . ?
C1 C2 C6 C5 -48.4(6) . . . . ?
C1 C5A C6A C2A 44.3(12) . . . . ?
C2 C1 C7 P1 -176.9(4) . . . . ?
C2 C1 C7 C5 0.0(6) . . . . ?
C2 C3 C4 C5 -3.2(7) . . . . ?
C3 C2 C6 C5 56.5(6) . . . . ?
C3 C4 C5 C6 38.8(6) . . . . ?
C3 C4 C5 C7 -68.1(6) . . . . ?
C4 C5 C6 C2 -58.9(6) . . . . ?
C4 C5 C7 P1 -112.0(6) . . . . ?
C4 C5 C7 C1 72.2(5) . . . . ?
C6 C2 C3 C4 -33.7(6) . . . . ?
C6 C5 C7 P1 143.4(6) . . . . ?
C6 C5 C7 C1 -32.4(6) . . . . ?
C2A C3A C4A C5A 4.4(16) . . . . ?
C3A C2A C6A C5A 60.7(11) . . . . ?
C3A C2A C7 P1A 124.9(8) . . . . ?
C3A C2A C7 C1 -74.7(8) . . . . ?
C3A C4A C5A C1 -79.3(13) . . . . ?
C3A C4A C5A C6A 34.1(15) . . . . ?
C4A C5A C6A C2A -58.2(13) . . . . ?
C5A C1 C7 P1A 164.7(7) . . . . ?
C5A C1 C7 C2A 1.7(10) . . . . ?
C6A C2A C3A C4A -41.0(13) . . . . ?
C6A C2A C7 P1A -134.2(9) . . . . ?
C6A C2A C7 C1 26.2(11) . . . . ?
C7 P1 C8 C9 -63.1(8) . . . . ?
C7 P1 C8 C11 178.4(8) . . . . ?
C7 P1 C8 C10 51.7(8) . . . . ?
C7 P1 C12 C13 -65.6(8) . . . . ?
C7 P1 C12 C14 168.5(6) . . . . ?
C7 P1 C12 C15 52.7(6) . . . . ?
C7 P1A C8A C10A 80.2(19) . . . . ?
C7 P1A C8A C9A -45.1(16) . . . . ?
C7 P1A C8A C11A -160.3(14) . . . . ?
C7 C1 C2 C3 -71.3(5) . . . . ?
C7 C1 C2 C6 32.4(6) . . . . ?
C7 C1 C5A C4A 73.7(10) . . . . ?
C7 C1 C5A C6A -30.7(11) . . . . ?
C7 C5 C6 C2 49.6(6) . . . . ?
C7 C2A C3A C4A 64.1(12) . . . . ?
C7 C2A C6A C5A -38.9(11) . . . . ?
C8 P1 C7 C1 120.1(5) . . . . ?
C8 P1 C7 C5 -55.3(8) . . . . ?
C8 P1 C12 C13 54.8(9) . . . . ?
C8 P1 C12 C14 -71.1(8) . . . . ?
C8 P1 C12 C15 173.1(6) . . . . ?
C8A P1A C7 C1 122.4(10) . . . . ?
C8A P1A C7 C2A -78.2(12) . . . . ?
C12 P1 C7 C1 -115.9(5) . . . . ?
C12 P1 C7 C5 68.7(7) . . . . ?
C12 P1 C8 C9 176.5(7) . . . . ?
C12 P1 C8 C11 58.0(9) . . . . ?
C12 P1 C8 C10 -68.8(9) . . . . ?
C12A P1A C7 C1 -115.4(9) . . . . ?
C12A P1A C7 C2A 44.1(13) . . . . ?
C12A P1A C8A C10A -45(2) . . . . ?
C12A P1A C8A C9A -170.0(13) . . . . ?
C12A P1A C8A C11A 74.8(17) . . . . ?
C16 N1 C1 C2 -2.8(7) . . . . ?
C16 N1 C1 C5A 37.2(10) . . . . ?
C16 N1 C1 C7 -178.3(4) . . . . ?
C16 C17 C18 C19 1.0(7) . . . . ?
C17 C16 C21 C20 1.5(6) . . . . ?
C17 C16 C21 C24 -177.1(4) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C23 179.4(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C16 -0.8(6) . . . . ?
C19 C20 C21 C24 177.8(4) . . . . ?
C21 C16 C17 C18 -1.6(6) . . . . ?
C21 C16 C17 C22 179.5(4) . . . . ?
C22 C17 C18 C19 179.9(4) . . . . ?
C23 C19 C20 C21 -179.5(4) . . . . ?
C25 C26 C27 C25 -0.2(8) . . . 3_766 ?
C27 C25 C26 C27 0.2(8) 3_766 . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 800'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id RJS63
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5662(11)
2 0.4338(11)

# start Validation Reply Form
_vrf_PLAT213_mc21046             
;
PROBLEM: Atom C10A            has ADP max/min Ratio .....        4.1 oblate
RESPONSE: Consequence of disorder.  Displacement ellipsoid restraints used. 
;
# end Validation Reply Form
####################################################################### 
# 
# 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_rjs351_tol_autored
_database_code_depnum_ccdc_archive 'CCDC 2384335'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H82 Ga2 N2 P2, C7 H8'
_chemical_formula_sum            'C75 H90 Ga2 N2 P2'
_chemical_formula_weight         1220.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ga'
_chemical_oxdiff_usercomment     
'@ 120 K, red-purple needles, toluene recryst crop 2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0391(3)
_cell_length_b                   12.1205(3)
_cell_length_c                   22.5729(6)
_cell_angle_alpha                91.413(2)
_cell_angle_beta                 96.822(2)
_cell_angle_gamma                96.004(2)
_cell_volume                     3250.28(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13402
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.1330
_cell_measurement_theta_min      3.6010
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-16 -1 10 0.2282
0 9 26 0.0328
1 -9 -27 0.0197
-14 -2 19 0.2082
1 15 11 0.0368
-1 -15 -11 0.0384
14 2 -19 0.2088
-2 -14 18 0.0509
0 15 -15 0.0216
11 -14 -9 0.1789
0 -4 31 0.0482
1 3 -31 0.0246

_exptl_crystal_size_max          0.522
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.071
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-16.4308 -1.0561 9.8462 -0.1280 -0.5304 0.8381
0.3595 8.7275 26.3520 0.1870 0.7833 0.5928
1.0102 -8.5678 -26.9540 -0.1748 -0.7327 -0.6577
-14.2575 -1.7874 19.4112 0.1376 -0.3344 0.9323
0.8503 15.4456 11.4291 -0.3596 0.8660 0.3475
-1.0668 -15.4674 -11.1299 0.3615 -0.8708 -0.3332
14.2617 1.8998 -19.3252 -0.1402 0.3407 -0.9297
-1.6646 -14.3310 17.5386 0.8700 -0.4148 0.2665
0.2442 15.1102 -15.4615 -0.8909 0.4246 -0.1611
10.9936 -13.5362 -8.6402 0.6022 -0.2861 -0.7453
-0.1857 -3.5158 31.1720 0.7490 0.3101 0.5855
0.6201 3.3149 -31.2982 -0.7340 -0.3039 -0.6073

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.383
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  51.00   1.00   30.00    --  -16.47  69.00 -76.00   92
  2  ω    -84.00   8.00   1.00   30.00    --  -16.47 -69.00 151.00   92
  3  ω    -45.00  39.00   1.00   30.00    --  -16.47  77.00 150.00   84
  4  ω    -39.00  12.00   1.00   30.00    --  -16.47 -77.00 -90.00   51
  5  ω    -90.00 -39.00   1.00   30.00    --  -16.47-178.00 -60.00   51
  6  ω    -39.00  12.00   1.00   30.00    --  -16.47 -77.00  90.00   51
  7  ω    -45.00  39.00   1.00   30.00    --  -16.47  77.00  60.00   84
  8  ω     -4.00  89.00   1.00   30.00    --   18.18  38.00 -90.00   93
  9  ω      0.00  87.00   1.00   30.00    --   18.18  57.00  60.00   87
 10  ω    -20.00   7.00   1.00   30.00    --   18.18 -99.00-150.00   27
 11  ω      0.00  87.00   1.00   30.00    --   18.18  57.00 -30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0221399000
_diffrn_orient_matrix_UB_12      -0.0391105000
_diffrn_orient_matrix_UB_13      0.0197485000
_diffrn_orient_matrix_UB_21      0.0385198000
_diffrn_orient_matrix_UB_22      0.0428403000
_diffrn_orient_matrix_UB_23      0.0150108000
_diffrn_orient_matrix_UB_31      -0.0398580000
_diffrn_orient_matrix_UB_32      0.0101245000
_diffrn_orient_matrix_UB_33      0.0196876000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10443
_reflns_number_total             13265
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13265
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+1.8074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          
'The toluene molecule was modelled as disordered over two sites, consistent with peaks in a Fourier map.  The fragment database in Olex2 was used to generate the model for both disorder components.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C73, C69A}
3. Restrained distances
 C69-C70
 1.51 with sigma of 0.02
 C70-C71 = C70-C75 = C72-C73
 1.39 with sigma of 0.02
 C71-C72 = C73-C74 = C74-C75
 1.38 with sigma of 0.02
 C69A-C70A
 1.51 with sigma of 0.02
 C71A-C72A = C73A-C74A = C74A-C75A
 1.38 with sigma of 0.02
 C70A-C71A = C70A-C75A = C72A-C73A
 1.39 with sigma of 0.02
 C70-C72
 2.42 with sigma of 0.04
 C71-C73
 2.39 with sigma of 0.04
 C70-C74
 2.41 with sigma of 0.04
 C72-C74 = C73-C75
 2.4 with sigma of 0.04
 C69-C71 = C69-C75
 2.52 with sigma of 0.04
 C70A-C72A
 2.42 with sigma of 0.04
 C71A-C73A
 2.39 with sigma of 0.04
 C72A-C74A = C73A-C75A
 2.4 with sigma of 0.04
 C70A-C74A
 2.41 with sigma of 0.04
 C69A-C71A = C69A-C75A
 2.52 with sigma of 0.04
 C70-C71 \\sim C71-C72 \\sim C72-C73 \\sim C73-C74 \\sim C74-C75 \\sim C75-C70
 with sigma of 0.02
 C70-C74 \\sim C70-C72 \\sim C75-C73 \\sim C71-C75 \\sim C72-C74 \\sim C71-C73
 with sigma of 0.04
 C69-C75 \\sim C69-C71
 with sigma of 0.04
 C70A-C71A \\sim C71A-C72A \\sim C72A-C73A \\sim C73A-C74A \\sim C74A-C75A
\\sim C75A-C70A
 with sigma of 0.02
 C69A-C75A \\sim C69A-C71A
 with sigma of 0.04
 C70A-C74A \\sim C70A-C72A \\sim C75A-C73A \\sim C71A-C75A \\sim C72A-C74A
\\sim C71A-C73A
 with sigma of 0.04
4. Restrained planarity
 C69, C70, C71, C72, C73, C74, C75
 with sigma of 0.1
 C69A, C70A, C71A, C72A, C73A, C74A, C75A
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73 \\sim C74 \\sim C75: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C73) = Uanis(C69A)
6. Rigid body (RIGU) restrains
 C69, C70, C71, C72, C73, C74, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69A, C70A, C71A, C72A, C73A, C74A, C75A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(C71A)=Sof(H71A)=
 Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=
 Sof(H75A)=1-FVAR(1)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74)=Sof(C75)=Sof(H75)=FVAR(1)
8.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C36(H36), C39(H39)
8.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C37(H37A,H37B), C38(H38A,H38B),
 C40(H40A,H40B)
8.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C19(H19), C21(H21), C28(H28), C30(H30), C44(H44), C53(H53),
 C55(H55), C62(H62), C64(H64), C12(H12), C46(H46), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C71A(H71A), C72A(H72A), C73A(H73A), C74A(H74A), C75A(H75A)
8.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C48(H48A,
 H48B,H48C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C69(H69A,
 H69B,H69C), C69A(H69D,H69E,H69F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.42683(3) 0.35921(3) 0.24041(2) 0.02030(9) Uani 1 1 d . . . . .
Ga2 Ga 0.37964(3) 0.56661(3) 0.19125(2) 0.02104(9) Uani 1 1 d . . . . .
P1 P 0.65015(6) 0.42366(6) 0.27308(3) 0.01673(15) Uani 1 1 d . . . . .
P2 P 0.30730(6) 0.76432(6) 0.17658(3) 0.01619(15) Uani 1 1 d . . . . .
N1 N 0.43203(18) 0.38483(18) 0.33040(9) 0.0174(5) Uani 1 1 d . . . . .
N2 N 0.26022(18) 0.53009(18) 0.12247(9) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.5292(2) 0.4192(2) 0.36598(11) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.5445(2) 0.4191(2) 0.43395(12) 0.0228(6) Uani 1 1 d . . . . .
H2 H 0.476098 0.430026 0.453675 0.027 Uiso 1 1 calc R U . . .
C3 C 0.6009(2) 0.3128(3) 0.44995(13) 0.0272(7) Uani 1 1 d . . . . .
H3A H 0.560264 0.247026 0.427033 0.033 Uiso 1 1 calc R U . . .
H3B H 0.603550 0.299332 0.493149 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7210(2) 0.3390(3) 0.43199(13) 0.0276(7) Uani 1 1 d . . . . .
H4A H 0.736470 0.284108 0.401649 0.033 Uiso 1 1 calc R U . . .
H4B H 0.778819 0.340093 0.467113 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7172(2) 0.4559(2) 0.40597(12) 0.0221(6) Uani 1 1 d . . . . .
H5 H 0.791914 0.498360 0.402713 0.027 Uiso 1 1 calc R U . . .
C6 C 0.6439(2) 0.5084(3) 0.44835(12) 0.0251(7) Uani 1 1 d . . . . .
H6A H 0.676955 0.510381 0.490722 0.030 Uiso 1 1 calc R U . . .
H6B H 0.625640 0.583172 0.436589 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6339(2) 0.4448(2) 0.34875(11) 0.0173(6) Uani 1 1 d . . . . .
C8 C 0.7598(2) 0.3275(2) 0.27270(11) 0.0198(6) Uani 1 1 d . . . . .
C9 C 0.7231(3) 0.2136(2) 0.26746(13) 0.0263(7) Uani 1 1 d . . . . .
C10 C 0.8005(3) 0.1376(3) 0.26265(14) 0.0351(8) Uani 1 1 d . . . . .
H10 H 0.774093 0.060824 0.258086 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9146(3) 0.1695(3) 0.26426(13) 0.0328(8) Uani 1 1 d . . . . .
C13 C 0.8761(2) 0.3620(2) 0.27741(12) 0.0230(6) Uani 1 1 d . . . . .
C14 C 0.6021(3) 0.1698(3) 0.26981(16) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.557316 0.183615 0.232107 0.060 Uiso 1 1 calc R U . . .
H14B H 0.573388 0.207378 0.302828 0.060 Uiso 1 1 calc R U . . .
H14C H 0.596831 0.089730 0.276031 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7016(2) 0.5475(2) 0.23459(11) 0.0166(6) Uani 1 1 d . . . . .
C18 C 0.7135(2) 0.5306(2) 0.17365(12) 0.0212(6) Uani 1 1 d . . . . .
C19 C 0.7466(2) 0.6203(3) 0.14026(12) 0.0239(6) Uani 1 1 d . . . . .
H19 H 0.756220 0.607356 0.099590 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7662(2) 0.7276(2) 0.16410(12) 0.0238(6) Uani 1 1 d . . . . .
C21 C 0.7508(2) 0.7433(2) 0.22347(13) 0.0232(6) Uani 1 1 d . . . . .
H21 H 0.761887 0.816834 0.240322 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7202(2) 0.6573(2) 0.25943(12) 0.0205(6) Uani 1 1 d . . . . .
C23 C 0.6927(3) 0.4171(2) 0.14332(12) 0.0257(7) Uani 1 1 d . . . . .
H23A H 0.755841 0.374617 0.155782 0.039 Uiso 1 1 calc R U . . .
H23B H 0.685524 0.424392 0.099927 0.039 Uiso 1 1 calc R U . . .
H23C H 0.623082 0.378249 0.154493 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8019(3) 0.8245(3) 0.12728(14) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.751303 0.882155 0.130377 0.050 Uiso 1 1 calc R U . . .
H24B H 0.798327 0.799389 0.085434 0.050 Uiso 1 1 calc R U . . .
H24C H 0.879087 0.854809 0.142156 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7112(3) 0.6870(2) 0.32378(12) 0.0276(7) Uani 1 1 d . . . . .
H25A H 0.635830 0.660672 0.333245 0.041 Uiso 1 1 calc R U . . .
H25B H 0.724476 0.767814 0.330292 0.041 Uiso 1 1 calc R U . . .
H25C H 0.767563 0.651949 0.349652 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3293(2) 0.3760(2) 0.35666(11) 0.0181(6) Uani 1 1 d . . . . .
C27 C 0.2846(2) 0.4723(2) 0.37433(12) 0.0210(6) Uani 1 1 d . . . . .
C28 C 0.1841(3) 0.4616(3) 0.39976(12) 0.0284(7) Uani 1 1 d . . . . .
H28 H 0.154199 0.526781 0.411938 0.034 Uiso 1 1 calc R U . . .
C29 C 0.1265(2) 0.3592(3) 0.40788(13) 0.0294(7) Uani 1 1 d . . . . .
C30 C 0.1717(2) 0.2654(3) 0.38883(13) 0.0278(7) Uani 1 1 d . . . . .
H30 H 0.132738 0.194366 0.393357 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2716(2) 0.2716(2) 0.36347(12) 0.0217(6) Uani 1 1 d . . . . .
C32 C 0.3448(3) 0.5852(2) 0.36762(14) 0.0293(7) Uani 1 1 d . . . . .
H32A H 0.292590 0.641477 0.370211 0.044 Uiso 1 1 calc R U . . .
H32B H 0.373488 0.588094 0.328762 0.044 Uiso 1 1 calc R U . . .
H32C H 0.407824 0.599874 0.399508 0.044 Uiso 1 1 calc R U . . .
C33 C 0.0180(3) 0.3498(3) 0.43521(16) 0.0469(10) Uani 1 1 d . . . . .
H33A H 0.027437 0.396195 0.472014 0.070 Uiso 1 1 calc R U . . .
H33B H -0.002526 0.272283 0.444412 0.070 Uiso 1 1 calc R U . . .
H33C H -0.041730 0.374825 0.406983 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3183(3) 0.1669(2) 0.34557(14) 0.0303(7) Uani 1 1 d . . . . .
H34A H 0.386559 0.157651 0.372480 0.045 Uiso 1 1 calc R U . . .
H34B H 0.336694 0.171944 0.304501 0.045 Uiso 1 1 calc R U . . .
H34C H 0.262207 0.103099 0.348069 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1904(2) 0.6069(2) 0.10261(11) 0.0146(5) Uani 1 1 d . . . . .
C36 C 0.1046(2) 0.5925(2) 0.04721(11) 0.0189(6) Uani 1 1 d . . . . .
H36 H 0.072587 0.514460 0.035415 0.023 Uiso 1 1 calc R U . . .
C37 C 0.1614(2) 0.6590(2) -0.00121(12) 0.0234(6) Uani 1 1 d . . . . .
H37A H 0.238577 0.639114 -0.003397 0.028 Uiso 1 1 calc R U . . .
H37B H 0.116957 0.645186 -0.040977 0.028 Uiso 1 1 calc R U . . .
C38 C 0.1636(2) 0.7815(2) 0.02057(12) 0.0229(6) Uani 1 1 d . . . . .
H38A H 0.117778 0.823549 -0.008386 0.027 Uiso 1 1 calc R U . . .
H38B H 0.241442 0.818811 0.027318 0.027 Uiso 1 1 calc R U . . .
C39 C 0.1114(2) 0.7698(2) 0.07997(11) 0.0186(6) Uani 1 1 d . . . . .
H39 H 0.084377 0.838616 0.095823 0.022 Uiso 1 1 calc R U . . .
C40 C 0.0200(2) 0.6717(2) 0.06319(12) 0.0210(6) Uani 1 1 d . . . . .
H40A H -0.019858 0.647148 0.097278 0.025 Uiso 1 1 calc R U . . .
H40B H -0.034653 0.686295 0.028679 0.025 Uiso 1 1 calc R U . . .
C41 C 0.1930(2) 0.7142(2) 0.12353(11) 0.0165(6) Uani 1 1 d . . . . .
C42 C 0.3784(2) 0.8850(2) 0.14418(11) 0.0175(6) Uani 1 1 d . . . . .
C43 C 0.4631(2) 0.8637(2) 0.10840(12) 0.0203(6) Uani 1 1 d . . . . .
C44 C 0.5239(2) 0.9513(2) 0.08476(13) 0.0241(6) Uani 1 1 d . . . . .
H44 H 0.580177 0.936069 0.060487 0.029 Uiso 1 1 calc R U . . .
C48 C 0.4874(3) 0.7466(2) 0.09492(13) 0.0266(7) Uani 1 1 d . . . . .
H48A H 0.519609 0.714574 0.131659 0.040 Uiso 1 1 calc R U . . .
H48B H 0.540954 0.747582 0.065419 0.040 Uiso 1 1 calc R U . . .
H48C H 0.417301 0.701713 0.078917 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2747(2) 0.8076(2) 0.25020(11) 0.0189(6) Uani 1 1 d . . . . .
C52 C 0.1667(3) 0.7980(2) 0.26887(12) 0.0230(6) Uani 1 1 d . . . . .
C53 C 0.1565(3) 0.8263(2) 0.32836(13) 0.0283(7) Uani 1 1 d . . . . .
H53 H 0.083764 0.819192 0.341086 0.034 Uiso 1 1 calc R U . . .
C54 C 0.2477(3) 0.8641(2) 0.36920(12) 0.0308(8) Uani 1 1 d . . . . .
C55 C 0.3526(3) 0.8723(2) 0.35006(13) 0.0293(7) Uani 1 1 d . . . . .
H55 H 0.416278 0.899021 0.377579 0.035 Uiso 1 1 calc R U . . .
C56 C 0.3690(3) 0.8431(2) 0.29202(12) 0.0213(6) Uani 1 1 d . . . . .
C57 C 0.0609(3) 0.7598(3) 0.22848(14) 0.0338(8) Uani 1 1 d . . . . .
H57A H -0.003796 0.759294 0.251073 0.051 Uiso 1 1 calc R U . . .
H57B H 0.065427 0.684748 0.212478 0.051 Uiso 1 1 calc R U . . .
H57C H 0.051959 0.810468 0.195486 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2335(4) 0.8933(3) 0.43298(14) 0.0500(10) Uani 1 1 d . . . . .
H58A H 0.307135 0.918651 0.455129 0.075 Uiso 1 1 calc R U . . .
H58B H 0.199872 0.827748 0.451518 0.075 Uiso 1 1 calc R U . . .
H58C H 0.184208 0.952677 0.433744 0.075 Uiso 1 1 calc R U . . .
C59 C 0.4875(3) 0.8499(3) 0.27604(13) 0.0278(7) Uani 1 1 d . . . . .
H59A H 0.499788 0.779084 0.257304 0.042 Uiso 1 1 calc R U . . .
H59B H 0.540851 0.865371 0.312296 0.042 Uiso 1 1 calc R U . . .
H59C H 0.498795 0.909496 0.248128 0.042 Uiso 1 1 calc R U . . .
C60 C 0.2317(2) 0.4179(2) 0.09947(11) 0.0168(6) Uani 1 1 d . . . . .
C61 C 0.3011(2) 0.3719(2) 0.06229(12) 0.0194(6) Uani 1 1 d . . . . .
C62 C 0.2724(3) 0.2623(2) 0.04128(12) 0.0232(6) Uani 1 1 d . . . . .
H62 H 0.319349 0.230391 0.016111 0.028 Uiso 1 1 calc R U . . .
C63 C 0.1784(3) 0.1983(2) 0.05567(12) 0.0239(7) Uani 1 1 d . . . . .
C64 C 0.1114(3) 0.2461(2) 0.09285(12) 0.0241(6) Uani 1 1 d . . . . .
H64 H 0.046465 0.203273 0.103378 0.029 Uiso 1 1 calc R U . . .
C65 C 0.1366(2) 0.3551(2) 0.11516(11) 0.0197(6) Uani 1 1 d . . . . .
C66 C 0.4036(3) 0.4384(2) 0.04500(14) 0.0291(7) Uani 1 1 d . . . . .
H66A H 0.381633 0.504905 0.024910 0.044 Uiso 1 1 calc R U . . .
H66B H 0.439973 0.393346 0.017915 0.044 Uiso 1 1 calc R U . . .
H66C H 0.456241 0.460304 0.080884 0.044 Uiso 1 1 calc R U . . .
C67 C 0.1489(3) 0.0802(2) 0.03145(14) 0.0339(8) Uani 1 1 d . . . . .
H67A H 0.100541 0.039266 0.057287 0.051 Uiso 1 1 calc R U . . .
H67B H 0.218019 0.044444 0.030366 0.051 Uiso 1 1 calc R U . . .
H67C H 0.109087 0.080359 -0.009013 0.051 Uiso 1 1 calc R U . . .
C68 C 0.0630(3) 0.4037(3) 0.15617(13) 0.0308(7) Uani 1 1 d . . . . .
H68A H 0.109330 0.433818 0.192791 0.046 Uiso 1 1 calc R U . . .
H68B H 0.006081 0.345635 0.166194 0.046 Uiso 1 1 calc R U . . .
H68C H 0.025823 0.463240 0.136220 0.046 Uiso 1 1 calc R U . . .
C12 C 0.9502(3) 0.2809(3) 0.27346(12) 0.0299(7) Uani 1 1 d . . . . .
H12 H 1.028702 0.303941 0.277331 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9973(3) 0.0858(3) 0.25691(17) 0.0510(10) Uani 1 1 d . . . . .
H15A H 0.995945 0.066230 0.214420 0.076 Uiso 1 1 calc R U . . .
H15B H 0.976328 0.018938 0.278361 0.076 Uiso 1 1 calc R U . . .
H15C H 1.073204 0.117963 0.273172 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9265(3) 0.4810(3) 0.28704(13) 0.0286(7) Uani 1 1 d . . . . .
H16A H 1.005990 0.483431 0.303228 0.043 Uiso 1 1 calc R U . . .
H16B H 0.886072 0.518955 0.315270 0.043 Uiso 1 1 calc R U . . .
H16C H 0.920305 0.518176 0.248903 0.043 Uiso 1 1 calc R U . . .
C45 C 0.5056(2) 1.0608(2) 0.09524(12) 0.0240(6) Uani 1 1 d . . . . .
C46 C 0.4197(3) 1.0801(2) 0.12858(12) 0.0236(6) Uani 1 1 d . . . . .
H46 H 0.404645 1.154541 0.135196 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3547(2) 0.9954(2) 0.15274(11) 0.0189(6) Uani 1 1 d . . . . .
C49 C 0.5772(3) 1.1549(3) 0.07144(15) 0.0365(8) Uani 1 1 d . . . . .
H49A H 0.649318 1.168556 0.096981 0.055 Uiso 1 1 calc R U . . .
H49B H 0.538290 1.222015 0.071156 0.055 Uiso 1 1 calc R U . . .
H49C H 0.590530 1.135330 0.030693 0.055 Uiso 1 1 calc R U . . .
C50 C 0.2598(3) 1.0258(2) 0.18575(12) 0.0248(7) Uani 1 1 d . . . . .
H50A H 0.192945 0.973016 0.174115 0.037 Uiso 1 1 calc R U . . .
H50B H 0.242740 1.100909 0.175772 0.037 Uiso 1 1 calc R U . . .
H50C H 0.282162 1.023221 0.228843 0.037 Uiso 1 1 calc R U . . .
C69 C 0.6060(5) 0.8352(6) 0.4744(3) 0.0416(16) Uani 0.651(5) 1 d D U P A 1
H69A H 0.564337 0.895286 0.486746 0.062 Uiso 0.651(5) 1 calc R U P A 1
H69B H 0.624157 0.788971 0.508475 0.062 Uiso 0.651(5) 1 calc R U P A 1
H69C H 0.559812 0.789607 0.442258 0.062 Uiso 0.651(5) 1 calc R U P A 1
C70 C 0.7122(5) 0.8833(4) 0.4526(2) 0.0325(13) Uani 0.651(5) 1 d D U P A 1
C71 C 0.7182(7) 0.9822(8) 0.4221(6) 0.042(2) Uani 0.651(5) 1 d D U P A 1
H71 H 0.652982 1.020087 0.414775 0.050 Uiso 0.651(5) 1 calc R U P A 1
C72 C 0.8174(6) 1.0258(5) 0.4024(2) 0.0551(17) Uani 0.651(5) 1 d D U P A 1
H72 H 0.819597 1.093443 0.381997 0.066 Uiso 0.651(5) 1 calc R U P A 1
C73 C 0.9149(4) 0.9717(4) 0.41208(19) 0.0698(13) Uani 0.651(5) 1 d D U P A 1
H73 H 0.983302 1.001624 0.398771 0.084 Uiso 0.651(5) 1 calc R U P A 1
C74 C 0.9080(5) 0.8732(5) 0.4417(2) 0.0536(17) Uani 0.651(5) 1 d D U P A 1
H74 H 0.972842 0.834647 0.448555 0.064 Uiso 0.651(5) 1 calc R U P A 1
C75 C 0.8087(6) 0.8295(6) 0.4614(4) 0.0371(18) Uani 0.651(5) 1 d D U P A 1
H75 H 0.806611 0.761457 0.481443 0.045 Uiso 0.651(5) 1 calc R U P A 1
C69A C 0.9149(4) 0.9717(4) 0.41208(19) 0.0698(13) Uani 0.349(5) 1 d D U P A 2
H69D H 0.952819 1.039711 0.432868 0.105 Uiso 0.349(5) 1 calc R U P A 2
H69E H 0.906753 0.981923 0.368911 0.105 Uiso 0.349(5) 1 calc R U P A 2
H69F H 0.959599 0.909887 0.421439 0.105 Uiso 0.349(5) 1 calc R U P A 2
C70A C 0.8034(8) 0.9469(8) 0.4315(3) 0.048(3) Uani 0.349(5) 1 d D U P A 2
C71A C 0.7789(12) 0.8560(11) 0.4656(8) 0.047(4) Uani 0.349(5) 1 d D U P A 2
H71A H 0.834748 0.807928 0.476719 0.056 Uiso 0.349(5) 1 calc R U P A 2
C72A C 0.6738(10) 0.8357(9) 0.4832(5) 0.045(3) Uani 0.349(5) 1 d D U P A 2
H72A H 0.657471 0.774719 0.507603 0.054 Uiso 0.349(5) 1 calc R U P A 2
C73A C 0.5916(8) 0.9033(8) 0.4657(4) 0.041(3) Uani 0.349(5) 1 d D U P A 2
H73A H 0.518534 0.888420 0.477474 0.049 Uiso 0.349(5) 1 calc R U P A 2
C74A C 0.6159(8) 0.9922(8) 0.4311(4) 0.041(3) Uani 0.349(5) 1 d D U P A 2
H74A H 0.559096 1.038378 0.418786 0.049 Uiso 0.349(5) 1 calc R U P A 2
C75A C 0.7214(10) 1.0149(15) 0.4143(10) 0.040(3) Uani 0.349(5) 1 d D U P A 2
H75A H 0.737896 1.077209 0.390862 0.048 Uiso 0.349(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 Ga2 2.8566(4) . ?
Ga1 P1 2.7282(8) . ?
Ga1 N1 2.040(2) . ?
Ga2 P2 2.6492(7) . ?
Ga2 N2 1.994(2) . ?
P1 C7 1.758(3) . ?
P1 C8 1.850(3) . ?
P1 C17 1.841(3) . ?
P2 C41 1.759(3) . ?
P2 C42 1.829(3) . ?
P2 C51 1.829(3) . ?
N1 C1 1.359(3) . ?
N1 C26 1.430(3) . ?
N2 C35 1.367(3) . ?
N2 C60 1.436(3) . ?
C1 C2 1.523(4) . ?
C1 C7 1.369(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.550(4) . ?
C2 C6 1.526(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.550(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.551(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.544(4) . ?
C5 C7 1.532(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.403(4) . ?
C8 C13 1.410(4) . ?
C9 C10 1.388(4) . ?
C9 C14 1.505(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 C12 1.376(5) . ?
C11 C15 1.513(4) . ?
C13 C12 1.403(4) . ?
C13 C16 1.506(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 C18 1.412(4) . ?
C17 C22 1.416(4) . ?
C18 C19 1.389(4) . ?
C18 C23 1.506(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 C21 1.386(4) . ?
C20 C24 1.511(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C22 C25 1.507(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.404(4) . ?
C26 C31 1.399(4) . ?
C27 C28 1.394(4) . ?
C27 C32 1.501(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 C30 1.392(4) . ?
C29 C33 1.505(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(4) . ?
C31 C34 1.506(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.519(3) . ?
C35 C41 1.368(4) . ?
C36 H36 1.0000 . ?
C36 C37 1.556(4) . ?
C36 C40 1.538(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.549(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.550(4) . ?
C39 H39 1.0000 . ?
C39 C40 1.540(4) . ?
C39 C41 1.525(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 C43 1.415(4) . ?
C42 C47 1.410(4) . ?
C43 C44 1.380(4) . ?
C43 C48 1.509(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 C52 1.408(4) . ?
C51 C56 1.411(4) . ?
C52 C53 1.400(4) . ?
C52 C57 1.499(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(4) . ?
C54 C55 1.378(5) . ?
C54 C58 1.508(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(4) . ?
C56 C59 1.506(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.398(4) . ?
C60 C65 1.394(4) . ?
C61 C62 1.394(4) . ?
C61 C66 1.499(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(4) . ?
C63 C64 1.388(4) . ?
C63 C67 1.511(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(4) . ?
C65 C68 1.505(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C12 H12 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C45 C46 1.385(4) . ?
C45 C49 1.505(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.388(4) . ?
C47 C50 1.507(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.492(8) . ?
C70 C71 1.396(7) . ?
C70 C75 1.388(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.400(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.383(7) . ?
C75 H75 0.9500 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C69A C70A 1.465(10) . ?
C70A C71A 1.386(10) . ?
C70A C75A 1.378(10) . ?
C71A H71A 0.9500 . ?
C71A C72A 1.371(10) . ?
C72A H72A 0.9500 . ?
C72A C73A 1.377(10) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.373(9) . ?
C74A H74A 0.9500 . ?
C74A C75A 1.371(10) . ?
C75A H75A 0.9500 . ?

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
P1 Ga1 Ga2 94.876(19) . . ?
N1 Ga1 Ga2 104.71(6) . . ?
N1 Ga1 P1 78.42(6) . . ?
P2 Ga2 Ga1 162.23(2) . . ?
N2 Ga2 Ga1 105.99(6) . . ?
N2 Ga2 P2 80.23(6) . . ?
C7 P1 Ga1 93.71(9) . . ?
C7 P1 C8 105.15(12) . . ?
C7 P1 C17 115.82(12) . . ?
C8 P1 Ga1 123.14(10) . . ?
C17 P1 Ga1 112.69(9) . . ?
C17 P1 C8 106.09(12) . . ?
C41 P2 Ga2 93.90(9) . . ?
C41 P2 C42 106.08(12) . . ?
C41 P2 C51 117.00(13) . . ?
C42 P2 Ga2 127.26(9) . . ?
C42 P2 C51 107.83(12) . . ?
C51 P2 Ga2 105.04(9) . . ?
C1 N1 Ga1 122.23(17) . . ?
C1 N1 C26 118.2(2) . . ?
C26 N1 Ga1 119.35(16) . . ?
C35 N2 Ga2 120.71(17) . . ?
C35 N2 C60 117.4(2) . . ?
C60 N2 Ga2 120.92(17) . . ?
N1 C1 C2 125.2(2) . . ?
N1 C1 C7 127.4(2) . . ?
C7 C1 C2 106.9(2) . . ?
C1 C2 H2 115.9 . . ?
C1 C2 C3 105.3(2) . . ?
C1 C2 C6 100.7(2) . . ?
C3 C2 H2 115.9 . . ?
C6 C2 H2 115.9 . . ?
C6 C2 C3 101.1(2) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C2 C3 C4 103.3(2) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C3 C4 C5 102.7(2) . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C4 C5 H5 115.7 . . ?
C6 C5 C4 100.4(2) . . ?
C6 C5 H5 115.7 . . ?
C7 C5 C4 107.8(2) . . ?
C7 C5 H5 115.7 . . ?
C7 C5 C6 99.2(2) . . ?
C2 C6 C5 94.1(2) . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C1 C7 P1 118.1(2) . . ?
C1 C7 C5 106.5(2) . . ?
C5 C7 P1 132.9(2) . . ?
C9 C8 P1 117.0(2) . . ?
C9 C8 C13 118.9(3) . . ?
C13 C8 P1 124.1(2) . . ?
C8 C9 C14 122.0(3) . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C14 118.2(3) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.4(3) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C15 121.7(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C15 121.2(3) . . ?
C8 C13 C16 124.0(3) . . ?
C12 C13 C8 118.4(3) . . ?
C12 C13 C16 117.5(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C17 P1 115.7(2) . . ?
C18 C17 C22 118.4(2) . . ?
C22 C17 P1 125.6(2) . . ?
C17 C18 C23 121.9(3) . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 C23 118.3(2) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C21 117.2(3) . . ?
C19 C20 C24 121.8(3) . . ?
C21 C20 C24 121.0(3) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 C20 123.3(3) . . ?
C22 C21 H21 118.4 . . ?
C17 C22 C25 124.0(2) . . ?
C21 C22 C17 118.9(2) . . ?
C21 C22 C25 117.1(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 120.0(2) . . ?
C31 C26 N1 120.2(2) . . ?
C31 C26 C27 119.8(3) . . ?
C26 C27 C32 120.9(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 C32 120.1(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(3) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C30 117.5(3) . . ?
C28 C29 C33 121.3(3) . . ?
C30 C29 C33 121.2(3) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 H30 118.8 . . ?
C26 C31 C34 120.9(3) . . ?
C30 C31 C26 119.0(3) . . ?
C30 C31 C34 120.0(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 125.2(2) . . ?
N2 C35 C41 127.4(2) . . ?
C41 C35 C36 106.9(2) . . ?
C35 C36 H36 116.1 . . ?
C35 C36 C37 104.8(2) . . ?
C35 C36 C40 100.9(2) . . ?
C37 C36 H36 116.1 . . ?
C40 C36 H36 116.1 . . ?
C40 C36 C37 100.7(2) . . ?
C36 C37 H37A 111.1 . . ?
C36 C37 H37B 111.1 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 C36 103.5(2) . . ?
C38 C37 H37A 111.1 . . ?
C38 C37 H37B 111.1 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
C37 C38 C39 102.4(2) . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C38 C39 H39 115.5 . . ?
C40 C39 C38 100.7(2) . . ?
C40 C39 H39 115.5 . . ?
C41 C39 C38 107.5(2) . . ?
C41 C39 H39 115.5 . . ?
C41 C39 C40 100.1(2) . . ?
C36 C40 C39 93.7(2) . . ?
C36 C40 H40A 113.0 . . ?
C36 C40 H40B 113.0 . . ?
C39 C40 H40A 113.0 . . ?
C39 C40 H40B 113.0 . . ?
H40A C40 H40B 110.4 . . ?
C35 C41 P2 116.7(2) . . ?
C35 C41 C39 106.6(2) . . ?
C39 C41 P2 133.9(2) . . ?
C43 C42 P2 116.4(2) . . ?
C47 C42 P2 124.7(2) . . ?
C47 C42 C43 119.0(2) . . ?
C42 C43 C48 121.1(2) . . ?
C44 C43 C42 119.5(3) . . ?
C44 C43 C48 119.3(2) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.2(3) . . ?
C45 C44 H44 118.9 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C51 P2 125.4(2) . . ?
C52 C51 C56 119.2(2) . . ?
C56 C51 P2 115.1(2) . . ?
C51 C52 C57 123.7(2) . . ?
C53 C52 C51 118.6(3) . . ?
C53 C52 C57 117.7(3) . . ?
C52 C53 H53 118.6 . . ?
C54 C53 C52 122.7(3) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C58 121.2(3) . . ?
C55 C54 C58 121.1(3) . . ?
C54 C55 H55 118.7 . . ?
C54 C55 C56 122.6(3) . . ?
C56 C55 H55 118.7 . . ?
C51 C56 C59 122.2(2) . . ?
C55 C56 C51 119.1(3) . . ?
C55 C56 C59 118.7(3) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N2 119.5(2) . . ?
C65 C60 N2 120.0(2) . . ?
C65 C60 C61 120.5(2) . . ?
C60 C61 C66 121.2(2) . . ?
C62 C61 C60 118.3(3) . . ?
C62 C61 C66 120.5(2) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 C61 122.5(3) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 C64 117.9(3) . . ?
C62 C63 C67 121.1(3) . . ?
C64 C63 C67 121.0(3) . . ?
C63 C64 H64 119.1 . . ?
C63 C64 C65 121.9(3) . . ?
C65 C64 H64 119.1 . . ?
C60 C65 C68 120.6(2) . . ?
C64 C65 C60 118.9(3) . . ?
C64 C65 C68 120.4(3) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C11 C12 C13 123.1(3) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C44 C45 C49 121.0(3) . . ?
C46 C45 C44 117.6(3) . . ?
C46 C45 C49 121.5(3) . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.8(3) . . ?
C47 C46 H46 118.6 . . ?
C42 C47 C50 123.0(2) . . ?
C46 C47 C42 118.8(3) . . ?
C46 C47 C50 118.1(2) . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C71 C70 C69 121.8(5) . . ?
C75 C70 C69 120.5(6) . . ?
C75 C70 C71 117.7(6) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 C70 121.0(6) . . ?
C72 C71 H71 119.5 . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.0(5) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 121.2 . . ?
C74 C73 C72 117.7(5) . . ?
C74 C73 H73 121.2 . . ?
C73 C74 H74 119.3 . . ?
C73 C74 C75 121.4(6) . . ?
C75 C74 H74 119.3 . . ?
C70 C75 H75 119.4 . . ?
C74 C75 C70 121.2(6) . . ?
C74 C75 H75 119.4 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C70A C69A H69D 109.5 . . ?
C70A C69A H69E 109.5 . . ?
C70A C69A H69F 109.5 . . ?
C71A C70A C69A 121.3(8) . . ?
C75A C70A C69A 118.7(8) . . ?
C75A C70A C71A 120.0(9) . . ?
C70A C71A H71A 120.2 . . ?
C72A C71A C70A 119.7(10) . . ?
C72A C71A H71A 120.2 . . ?
C71A C72A H72A 119.9 . . ?
C71A C72A C73A 120.3(10) . . ?
C73A C72A H72A 119.9 . . ?
C72A C73A H73A 120.2 . . ?
C74A C73A C72A 119.7(9) . . ?
C74A C73A H73A 120.2 . . ?
C73A C74A H74A 119.7 . . ?
C75A C74A C73A 120.7(9) . . ?
C75A C74A H74A 119.7 . . ?
C70A C75A H75A 120.2 . . ?
C74A C75A C70A 119.6(10) . . ?
C74A C75A H75A 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 3.5(2) . . . . ?
Ga1 P1 C7 C5 162.9(3) . . . . ?
Ga1 P1 C8 C9 -13.6(2) . . . . ?
Ga1 P1 C8 C13 166.50(18) . . . . ?
Ga1 P1 C17 C18 -73.1(2) . . . . ?
Ga1 P1 C17 C22 101.1(2) . . . . ?
Ga1 N1 C1 C2 -167.7(2) . . . . ?
Ga1 N1 C1 C7 2.2(4) . . . . ?
Ga1 N1 C26 C27 -103.7(2) . . . . ?
Ga1 N1 C26 C31 74.7(3) . . . . ?
Ga2 P2 C41 C35 -9.5(2) . . . . ?
Ga2 P2 C41 C39 -167.2(2) . . . . ?
Ga2 P2 C42 C43 19.2(2) . . . . ?
Ga2 P2 C42 C47 -160.52(18) . . . . ?
Ga2 P2 C51 C52 -98.5(2) . . . . ?
Ga2 P2 C51 C56 75.2(2) . . . . ?
Ga2 N2 C35 C36 173.68(19) . . . . ?
Ga2 N2 C35 C41 2.3(4) . . . . ?
Ga2 N2 C60 C61 -78.3(3) . . . . ?
Ga2 N2 C60 C65 100.5(3) . . . . ?
P1 C8 C9 C10 175.4(2) . . . . ?
P1 C8 C9 C14 -7.5(4) . . . . ?
P1 C8 C13 C12 -176.8(2) . . . . ?
P1 C8 C13 C16 3.8(4) . . . . ?
P1 C17 C18 C19 176.9(2) . . . . ?
P1 C17 C18 C23 -3.9(3) . . . . ?
P1 C17 C22 C21 -175.1(2) . . . . ?
P1 C17 C22 C25 6.4(4) . . . . ?
P2 C42 C43 C44 -177.0(2) . . . . ?
P2 C42 C43 C48 3.8(3) . . . . ?
P2 C42 C47 C46 176.1(2) . . . . ?
P2 C42 C47 C50 -5.5(4) . . . . ?
P2 C51 C52 C53 174.7(2) . . . . ?
P2 C51 C52 C57 -5.8(4) . . . . ?
P2 C51 C56 C55 -176.8(2) . . . . ?
P2 C51 C56 C59 2.8(3) . . . . ?
N1 C1 C2 C3 99.1(3) . . . . ?
N1 C1 C2 C6 -156.1(2) . . . . ?
N1 C1 C7 P1 -4.5(4) . . . . ?
N1 C1 C7 C5 -168.9(3) . . . . ?
N1 C26 C27 C28 179.9(2) . . . . ?
N1 C26 C27 C32 -1.7(4) . . . . ?
N1 C26 C31 C30 -179.7(2) . . . . ?
N1 C26 C31 C34 2.3(4) . . . . ?
N2 C35 C36 C37 -100.9(3) . . . . ?
N2 C35 C36 C40 154.9(2) . . . . ?
N2 C35 C41 P2 7.2(4) . . . . ?
N2 C35 C41 C39 170.7(2) . . . . ?
N2 C60 C61 C62 179.1(2) . . . . ?
N2 C60 C61 C66 -1.2(4) . . . . ?
N2 C60 C65 C64 -179.3(2) . . . . ?
N2 C60 C65 C68 0.0(4) . . . . ?
C1 N1 C26 C27 70.9(3) . . . . ?
C1 N1 C26 C31 -110.7(3) . . . . ?
C1 C2 C3 C4 69.6(3) . . . . ?
C1 C2 C6 C5 -51.3(2) . . . . ?
C2 C1 C7 P1 166.98(19) . . . . ?
C2 C1 C7 C5 2.6(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C2 C6 C5 56.7(2) . . . . ?
C3 C4 C5 C6 37.2(3) . . . . ?
C3 C4 C5 C7 -66.1(3) . . . . ?
C4 C5 C6 C2 -57.8(2) . . . . ?
C4 C5 C7 P1 -92.8(3) . . . . ?
C4 C5 C7 C1 68.3(3) . . . . ?
C6 C2 C3 C4 -34.8(3) . . . . ?
C6 C5 C7 P1 163.0(2) . . . . ?
C6 C5 C7 C1 -35.8(3) . . . . ?
C7 P1 C8 C9 91.3(2) . . . . ?
C7 P1 C8 C13 -88.6(2) . . . . ?
C7 P1 C17 C18 -179.34(19) . . . . ?
C7 P1 C17 C22 -5.1(3) . . . . ?
C7 C1 C2 C3 -72.6(3) . . . . ?
C7 C1 C2 C6 32.2(3) . . . . ?
C7 C5 C6 C2 52.4(2) . . . . ?
C8 P1 C7 C1 -122.3(2) . . . . ?
C8 P1 C7 C5 37.1(3) . . . . ?
C8 P1 C17 C18 64.4(2) . . . . ?
C8 P1 C17 C22 -121.4(2) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C8 C13 C12 C11 1.1(4) . . . . ?
C9 C8 C13 C12 3.3(4) . . . . ?
C9 C8 C13 C16 -176.1(3) . . . . ?
C9 C10 C11 C12 2.7(5) . . . . ?
C9 C10 C11 C15 -177.9(3) . . . . ?
C10 C11 C12 C13 -4.1(4) . . . . ?
C13 C8 C9 C10 -4.7(4) . . . . ?
C13 C8 C9 C14 172.4(3) . . . . ?
C14 C9 C10 C11 -175.5(3) . . . . ?
C17 P1 C7 C1 120.9(2) . . . . ?
C17 P1 C7 C5 -79.6(3) . . . . ?
C17 P1 C8 C9 -145.5(2) . . . . ?
C17 P1 C8 C13 34.6(3) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C17 C22 C25 -179.5(3) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C18 C19 C20 C24 -179.8(3) . . . . ?
C19 C20 C21 C22 1.7(4) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C20 C21 C22 C25 177.6(3) . . . . ?
C22 C17 C18 C19 2.3(4) . . . . ?
C22 C17 C18 C23 -178.5(3) . . . . ?
C23 C18 C19 C20 179.1(3) . . . . ?
C24 C20 C21 C22 -178.8(3) . . . . ?
C26 N1 C1 C2 17.8(4) . . . . ?
C26 N1 C1 C7 -172.2(3) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
C27 C26 C31 C34 -179.3(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C27 C28 C29 C33 -179.7(3) . . . . ?
C28 C29 C30 C31 1.1(4) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C29 C30 C31 C34 178.0(3) . . . . ?
C31 C26 C27 C28 1.5(4) . . . . ?
C31 C26 C27 C32 179.9(3) . . . . ?
C32 C27 C28 C29 -178.8(3) . . . . ?
C33 C29 C30 C31 180.0(3) . . . . ?
C35 N2 C60 C61 112.7(3) . . . . ?
C35 N2 C60 C65 -68.5(3) . . . . ?
C35 C36 C37 C38 -69.6(3) . . . . ?
C35 C36 C40 C39 50.7(2) . . . . ?
C36 C35 C41 P2 -165.47(18) . . . . ?
C36 C35 C41 C39 -2.0(3) . . . . ?
C36 C37 C38 C39 1.9(3) . . . . ?
C37 C36 C40 C39 -56.8(2) . . . . ?
C37 C38 C39 C40 -37.9(3) . . . . ?
C37 C38 C39 C41 66.4(3) . . . . ?
C38 C39 C40 C36 58.5(2) . . . . ?
C38 C39 C41 P2 90.0(3) . . . . ?
C38 C39 C41 C35 -69.3(3) . . . . ?
C40 C36 C37 C38 34.8(3) . . . . ?
C40 C39 C41 P2 -165.3(2) . . . . ?
C40 C39 C41 C35 35.4(3) . . . . ?
C41 P2 C42 C43 -88.8(2) . . . . ?
C41 P2 C42 C47 91.5(2) . . . . ?
C41 P2 C51 C52 3.9(3) . . . . ?
C41 P2 C51 C56 177.64(19) . . . . ?
C41 C35 C36 C37 72.0(3) . . . . ?
C41 C35 C36 C40 -32.2(3) . . . . ?
C41 C39 C40 C36 -51.6(2) . . . . ?
C42 P2 C41 C35 121.2(2) . . . . ?
C42 P2 C41 C39 -36.6(3) . . . . ?
C42 P2 C51 C52 123.3(2) . . . . ?
C42 P2 C51 C56 -63.0(2) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C43 C42 C47 C46 -3.6(4) . . . . ?
C43 C42 C47 C50 174.8(2) . . . . ?
C43 C44 C45 C46 -2.8(4) . . . . ?
C43 C44 C45 C49 176.8(3) . . . . ?
C44 C45 C46 C47 1.8(4) . . . . ?
C48 C43 C44 C45 179.8(3) . . . . ?
C51 P2 C41 C35 -118.6(2) . . . . ?
C51 P2 C41 C39 83.7(3) . . . . ?
C51 P2 C42 C43 145.1(2) . . . . ?
C51 P2 C42 C47 -34.6(3) . . . . ?
C51 C52 C53 C54 0.6(4) . . . . ?
C52 C51 C56 C55 -2.7(4) . . . . ?
C52 C51 C56 C59 176.9(2) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C52 C53 C54 C58 -179.8(3) . . . . ?
C53 C54 C55 C56 -0.7(4) . . . . ?
C54 C55 C56 C51 2.5(4) . . . . ?
C54 C55 C56 C59 -177.1(3) . . . . ?
C56 C51 C52 C53 1.2(4) . . . . ?
C56 C51 C52 C57 -179.2(3) . . . . ?
C57 C52 C53 C54 -179.0(3) . . . . ?
C58 C54 C55 C56 178.2(3) . . . . ?
C60 N2 C35 C36 -17.3(4) . . . . ?
C60 N2 C35 C41 171.3(3) . . . . ?
C60 C61 C62 C63 0.2(4) . . . . ?
C61 C60 C65 C64 -0.5(4) . . . . ?
C61 C60 C65 C68 178.8(3) . . . . ?
C61 C62 C63 C64 -0.5(4) . . . . ?
C61 C62 C63 C67 179.2(3) . . . . ?
C62 C63 C64 C65 0.2(4) . . . . ?
C63 C64 C65 C60 0.2(4) . . . . ?
C63 C64 C65 C68 -179.0(3) . . . . ?
C65 C60 C61 C62 0.3(4) . . . . ?
C65 C60 C61 C66 180.0(3) . . . . ?
C66 C61 C62 C63 -179.5(3) . . . . ?
C67 C63 C64 C65 -179.4(3) . . . . ?
C15 C11 C12 C13 176.6(3) . . . . ?
C16 C13 C12 C11 -179.5(3) . . . . ?
C45 C46 C47 C42 1.4(4) . . . . ?
C45 C46 C47 C50 -177.1(3) . . . . ?
C47 C42 C43 C44 2.7(4) . . . . ?
C47 C42 C43 C48 -176.5(2) . . . . ?
C49 C45 C46 C47 -177.9(3) . . . . ?
C69 C70 C71 C72 179.8(8) . . . . ?
C69 C70 C75 C74 -179.8(6) . . . . ?
C70 C71 C72 C73 0.4(15) . . . . ?
C71 C70 C75 C74 1.1(12) . . . . ?
C71 C72 C73 C74 0.3(10) . . . . ?
C72 C73 C74 C75 -0.4(9) . . . . ?
C73 C74 C75 C70 -0.3(12) . . . . ?
C75 C70 C71 C72 -1.1(14) . . . . ?
C69A C70A C71A C72A 179.7(11) . . . . ?
C69A C70A C75A C74A 178.9(14) . . . . ?
C70A C71A C72A C73A 2(2) . . . . ?
C71A C70A C75A C74A 0(3) . . . . ?
C71A C72A C73A C74A -0.9(17) . . . . ?
C72A C73A C74A C75A -0.5(18) . . . . ?
C73A C74A C75A C70A 1(3) . . . . ?
C75A C70A C71A C72A -2(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.381
_vrf_PLAT308_rjs351_tol_autored  
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Ga1 Check 
RESPONSE: The model is chemically correct.
;
####################################################################### 
# 
# 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_mc22017_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2384337'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-08-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H86 Ga2 N2 P2'
_chemical_formula_sum            'C70 H86 Ga2 N2 P2'
_chemical_formula_weight         1156.78
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
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'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.02530(10)
_cell_length_b                   16.50370(10)
_cell_length_c                   26.14870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6052.62(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    60361
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      75.8510
_cell_measurement_theta_min      4.1190
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.87460
_exptl_absorpt_correction_T_min  0.87460
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1447
0 0 1 0.1547
0 1 0 0.0313
0 -1 0 0.0214
-1 0 0 0.0165
1 -1 0 0.0248
-1 1 0 0.0167
2 1 0 0.0181

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.047
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            126586
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.012
_diffrn_reflns_theta_min         3.380
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -64.00   1.00    2.50    --  -41.67-146.00  12.00   48
  2  ω    -87.00  -6.00   1.00    2.50    --  -41.67 125.00-103.00   81
  3  ω   -102.00 -16.00   1.00    2.50    --  -41.67 146.00  63.00   86
  4  ω     27.00  97.00   1.00    2.50    --   41.67-125.00 178.00   70
  5  ω     37.00 110.00   1.00    2.50    --   41.67-146.00  12.00   73
  6  ω     85.00 169.00   1.00   10.00    --  111.00 146.00  63.00   84
  7  ω     39.00 112.00   1.00   10.00    --  111.00-125.00 178.00   73
  8  ω     97.00 178.00   1.00   10.00    --  111.00 125.00-103.00   81
  9  ω     83.00 115.00   1.00   10.00    --  111.00-146.00  12.00   32
 10  ω    -63.00  29.00   1.00    2.50    --  -41.67  38.00  30.00   92
 11  ω   -114.00 -19.00   1.00    2.50    --  -41.67 -38.00  60.00   95
 12  ω   -127.00 -39.00   1.00    2.50    --  -41.67-178.00  90.00   88
 13  ω    -24.00  31.00   1.00    2.50    --  -41.67  38.00  60.00   55
 14  ω     10.00  41.00   1.00    2.50    --   41.67  80.00  62.58   31
 15  ω     10.00  42.00   1.00    2.50    --   41.67  82.00-103.08   32
 16  ω     39.00  89.00   1.00   10.00    --  111.00 -77.00 150.00   50
 17  ω    131.00 158.00   1.00   10.00    --  111.00  30.00  90.00   27
 18  ω     59.00  84.00   1.00   10.00    --  111.00 -61.00 -30.00   25
 19  ω     32.00  59.00   1.00   10.00    --  111.00 -94.00 -60.00   27
 20  ω     62.00 107.00   1.00   10.00    --  111.00 -94.00 -60.00   45
 21  ω     70.00  97.00   1.00   10.00    --  111.00-125.00 150.00   27
 22  ω    104.00 129.00   1.00   10.00    --  111.00 -77.00 120.00   25
 23  ω     59.00 112.00   1.00   10.00    --  111.00-125.00 -60.00   53
 24  ω     47.00 104.00   1.00   10.00    --  111.00-125.00-120.00   57
 25  ω     88.00 126.00   1.00   10.00    --  111.00  30.00  90.00   38
 26  ω     87.00 178.00   1.00   10.00    --  111.00  30.00  30.00   91
 27  ω     85.00 133.00   1.00   10.00    --  111.00 -61.00  30.00   48
 28  ω     88.00 150.00   1.00   10.00    --  111.00  30.00-120.00   62
 29  ω     31.00  61.00   1.00   10.00    --  111.00 -94.00-120.00   30
 30  ω     46.00  78.00   1.00   10.00    --  111.00 -45.00 120.00   32
 31  ω     93.00 132.00   1.00   10.00    --  111.00 -45.00 120.00   39
 32  ω     61.00  99.00   1.00   10.00    --  111.00-125.00 120.00   38
 33  ω    107.00 142.00   1.00   10.00    --  111.00 125.00  90.00   35
 34  ω    109.00 160.00   1.00   10.00    --  111.00 125.00  60.00   51
 35  ω     51.00  85.00   1.00   10.00    --  111.00 -77.00 120.00   34
 36  ω     84.00 111.00   1.00   10.00    --  111.00-125.00 -30.00   27
 37  ω    110.00 152.00   1.00   10.00    --  111.00 125.00 150.00   42
 38  ω    153.00 178.00   1.00   10.00    --  111.00 125.00 -60.00   25
 39  ω     41.00  66.00   1.00   10.00    --  111.00-105.00-167.01   25
 40  ω     33.00 147.00   1.00   10.00    --  111.00 -19.00  -4.61  114
 41  ω     43.00  73.00   1.00   10.00    --  111.00 -61.00  30.00   30
 42  ω    104.00 131.00   1.00   10.00    --  111.00 -85.00 -83.99   27
 43  ω     85.00 112.00   1.00   10.00    --  111.00-125.00  30.00   27
 44  ω     34.00  68.00   1.00   10.00    --  111.00 -85.00 -83.99   34
 45  ω     87.00 152.00   1.00   10.00    --  111.00  66.00-108.84   65
 46  ω     82.00 136.00   1.00   10.00    --  111.00 -61.00 120.00   54
 47  ω     92.00 123.00   1.00   10.00    --  111.00-138.00 175.23   31
 48  ω     83.00 108.00   1.00   10.00    --  111.00-105.00-167.01   25
 49  ω     62.00 112.00   1.00   10.00    --  111.00-125.00   0.00   50
 50  ω     53.00  80.00   1.00   10.00    --  111.00-125.00  30.00   27
 51  ω     82.00 107.00   1.00   10.00    --  111.00 -94.00-120.00   25
 52  ω     31.00 102.00   1.00   10.00    --  111.00 -94.00   0.00   71
 53  ω     84.00 134.00   1.00   10.00    --  111.00  61.00 -60.00   50
 54  ω     53.00 113.00   1.00   10.00    --  111.00 -30.00  30.00   60
 55  ω     98.00 133.00   1.00   10.00    --  111.00 125.00  30.00   35
 56  ω    153.00 178.00   1.00   10.00    --  111.00 125.00  30.00   25
 57  ω     94.00 131.00   1.00   10.00    --  111.00  30.00 120.00   37
 58  ω     41.00 107.00   1.00   10.00    --  111.00 -94.00  30.00   66
 59  ω     41.00  66.00   1.00   10.00    --  111.00 -94.00 150.00   25
 60  ω     72.00 101.00   1.00   10.00    --  111.00 -94.00 150.00   29
 61  ω    104.00 134.00   1.00   10.00    --  111.00 125.00-120.00   30
 62  ω    103.00 128.00   1.00   10.00    --  111.00 -77.00 150.00   25
 63  ω    141.00 168.00   1.00   10.00    --  111.00  41.00   7.18   27
 64  ω     89.00 138.00   1.00   10.00    --  111.00 -61.00 -30.00   49
 65  ω     83.00 112.00   1.00   10.00    --  111.00-125.00  60.00   29
 66  ω    103.00 146.00   1.00   10.00    --  111.00  77.00-150.00   43
 67  ω     80.00 107.00   1.00   10.00    --  111.00 -94.00  60.00   27
 68  ω     80.00 134.00   1.00   10.00    --  111.00 -30.00 120.00   54
 69  ω     93.00 118.00   1.00   10.00    --  111.00  30.00 150.00   25
 70  ω    110.00 135.00   1.00   10.00    --  111.00 -45.00-180.00   25
 71  ω    103.00 130.00   1.00   10.00    --  111.00 -61.00-120.00   27
 72  ω     42.00  81.00   1.00   10.00    --  111.00 -61.00  90.00   39
 73  ω     75.00 102.00   1.00   10.00    --  111.00 -67.00 177.43   27
 74  ω     88.00 115.00   1.00   10.00    --  111.00 -77.00-120.00   27
 75  ω     45.00  72.00   1.00   10.00    --  111.00 -30.00 120.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.779
_reflns_Friedel_fraction_max     0.752
_reflns_number_gt                10449
_reflns_number_total             11105
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.018
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.123
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         11105
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1409P)²+0.8918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          
'The largest residual peak is 4.0 electrons located 0.77 Å from H66.  This does not correspond with anything chemically sensible.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(3)
 0.50(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C36(H36), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C37(H37A,H37B), C38(H38A,H38B),
 C40(H40A,H40B), C69(H69A,H69B), C70(H70A,H70B)
3.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C19(H19), C21(H21), C28(H28), C30(H30), C44(H44),
 C46(H46), C53(H53), C55(H55), C62(H62), C64(H64)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53602(4) 0.73538(3) 0.51673(2) 0.01769(17) Uani 1 1 d . . . . .
Ga2 Ga 0.70658(4) 0.73613(3) 0.48882(2) 0.01731(17) Uani 1 1 d . . . . .
P1 P 0.48124(9) 0.74328(7) 0.60670(5) 0.0167(3) Uani 1 1 d . . . . .
P2 P 0.76265(8) 0.74603(7) 0.39935(5) 0.0166(2) Uani 1 1 d . . . . .
N1 N 0.4040(3) 0.7712(2) 0.49980(18) 0.0184(9) Uani 1 1 d . . . . .
N2 N 0.8385(3) 0.7696(2) 0.50672(18) 0.0186(8) Uani 1 1 d . . . . .
C1 C 0.3414(4) 0.7664(3) 0.5391(2) 0.0172(10) Uani 1 1 d . . . . .
C2 C 0.2358(3) 0.7892(3) 0.5361(2) 0.0229(10) Uani 1 1 d . . . . .
H2 H 0.204151 0.781152 0.502184 0.027 Uiso 1 1 calc R U . . .
C3 C 0.2301(4) 0.8765(3) 0.5592(2) 0.0273(10) Uani 1 1 d . . . . .
H3A H 0.277953 0.912729 0.543398 0.033 Uiso 1 1 calc R U . . .
H3B H 0.165818 0.900086 0.554410 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2518(4) 0.8629(4) 0.6166(2) 0.0289(11) Uani 1 1 d . . . . .
H4A H 0.196973 0.879004 0.638182 0.035 Uiso 1 1 calc R U . . .
H4B H 0.308847 0.893785 0.627401 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2700(4) 0.7692(3) 0.6199(2) 0.0242(11) Uani 1 1 d . . . . .
H5 H 0.265863 0.744685 0.654798 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1966(3) 0.7388(3) 0.5807(3) 0.0247(12) Uani 1 1 d . . . . .
H6A H 0.130455 0.753731 0.589940 0.030 Uiso 1 1 calc R U . . .
H6B H 0.201237 0.679793 0.574564 0.030 Uiso 1 1 calc R U . . .
C7 C 0.3608(3) 0.7511(3) 0.5900(2) 0.0189(10) Uani 1 1 d . . . . .
C8 C 0.5205(3) 0.6486(3) 0.63589(19) 0.0187(9) Uani 1 1 d . . . . .
C9 C 0.4629(3) 0.5801(3) 0.6452(2) 0.0231(10) Uani 1 1 d . . . . .
C10 C 0.5013(4) 0.5140(3) 0.6715(2) 0.0281(11) Uani 1 1 d . . . . .
H10 H 0.461273 0.469241 0.679158 0.034 Uiso 1 1 calc R U . . .
C11 C 0.5967(4) 0.5117(3) 0.6867(2) 0.0278(11) Uani 1 1 d . . . . .
C12 C 0.6544(4) 0.5781(3) 0.6746(2) 0.0241(10) Uani 1 1 d . . . . .
H12 H 0.719821 0.577010 0.684102 0.029 Uiso 1 1 calc R U . . .
C13 C 0.6191(3) 0.6453(3) 0.64917(18) 0.0216(9) Uani 1 1 d . . . . .
C14 C 0.3597(4) 0.5741(3) 0.6289(2) 0.0314(11) Uani 1 1 d . . . . .
H14A H 0.337447 0.518265 0.633418 0.047 Uiso 1 1 calc R U . . .
H14B H 0.354009 0.589506 0.592860 0.047 Uiso 1 1 calc R U . . .
H14C H 0.320917 0.610589 0.649900 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6352(5) 0.4393(4) 0.7153(3) 0.0382(13) Uani 1 1 d . . . . .
H15A H 0.586524 0.419021 0.738959 0.057 Uiso 1 1 calc R U . . .
H15B H 0.692082 0.455185 0.734598 0.057 Uiso 1 1 calc R U . . .
H15C H 0.651960 0.396526 0.690874 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6866(3) 0.7132(3) 0.6364(2) 0.0244(10) Uani 1 1 d . . . . .
H16A H 0.670464 0.761036 0.656831 0.037 Uiso 1 1 calc R U . . .
H16B H 0.681408 0.726340 0.599984 0.037 Uiso 1 1 calc R U . . .
H16C H 0.752079 0.696322 0.644140 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5012(3) 0.8228(3) 0.65446(19) 0.0190(9) Uani 1 1 d . . . . .
C18 C 0.4899(3) 0.8088(3) 0.70789(19) 0.0210(9) Uani 1 1 d . . . . .
C19 C 0.5065(4) 0.8729(3) 0.7418(2) 0.0254(10) Uani 1 1 d . . . . .
H19 H 0.500452 0.863436 0.777495 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5318(4) 0.9504(4) 0.7248(2) 0.0285(11) Uani 1 1 d . . . . .
C21 C 0.5390(3) 0.9638(3) 0.6726(3) 0.0263(11) Uani 1 1 d . . . . .
H21 H 0.554951 1.016371 0.660529 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5234(3) 0.9014(3) 0.6373(2) 0.0223(10) Uani 1 1 d . . . . .
C23 C 0.4573(4) 0.7301(3) 0.7315(2) 0.0259(11) Uani 1 1 d . . . . .
H23A H 0.404620 0.707690 0.711289 0.039 Uiso 1 1 calc R U . . .
H23B H 0.435584 0.740015 0.766548 0.039 Uiso 1 1 calc R U . . .
H23C H 0.510365 0.691538 0.731898 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5450(4) 1.0175(4) 0.7638(3) 0.0383(15) Uani 1 1 d . . . . .
H24A H 0.573348 1.064910 0.747157 0.057 Uiso 1 1 calc R U . . .
H24B H 0.587138 0.998668 0.791236 0.057 Uiso 1 1 calc R U . . .
H24C H 0.482894 1.032344 0.778290 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5279(4) 0.9212(3) 0.5812(2) 0.0271(11) Uani 1 1 d . . . . .
H25A H 0.580576 0.891365 0.565338 0.041 Uiso 1 1 calc R U . . .
H25B H 0.538187 0.979545 0.576795 0.041 Uiso 1 1 calc R U . . .
H25C H 0.467728 0.905681 0.564793 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3693(4) 0.7724(3) 0.4490(2) 0.0182(10) Uani 1 1 d . . . . .
C27 C 0.3843(3) 0.8420(3) 0.4181(2) 0.0218(9) Uani 1 1 d . . . . .
C28 C 0.3531(4) 0.8415(3) 0.3680(2) 0.0251(10) Uani 1 1 d . . . . .
H28 H 0.363894 0.887980 0.347401 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3065(4) 0.7755(4) 0.3467(2) 0.0247(10) Uani 1 1 d . . . . .
C30 C 0.2910(3) 0.7070(3) 0.3777(2) 0.0235(10) Uani 1 1 d . . . . .
H30 H 0.258967 0.661319 0.363870 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3216(3) 0.7050(3) 0.42823(19) 0.0200(9) Uani 1 1 d . . . . .
C32 C 0.4333(4) 0.9146(3) 0.4401(2) 0.0294(11) Uani 1 1 d . . . . .
H32A H 0.392179 0.939762 0.465940 0.044 Uiso 1 1 calc R U . . .
H32B H 0.446461 0.953773 0.412839 0.044 Uiso 1 1 calc R U . . .
H32C H 0.493429 0.897888 0.456045 0.044 Uiso 1 1 calc R U . . .
C33 C 0.2735(5) 0.7758(4) 0.2916(3) 0.0353(13) Uani 1 1 d . . . . .
H33A H 0.320035 0.804831 0.270532 0.053 Uiso 1 1 calc R U . . .
H33B H 0.211440 0.802929 0.289279 0.053 Uiso 1 1 calc R U . . .
H33C H 0.267476 0.719920 0.279408 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3050(4) 0.6291(3) 0.4600(2) 0.0264(10) Uani 1 1 d . . . . .
H34A H 0.252938 0.638796 0.484252 0.040 Uiso 1 1 calc R U . . .
H34B H 0.363287 0.615656 0.478856 0.040 Uiso 1 1 calc R U . . .
H34C H 0.288051 0.583979 0.437413 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9012(4) 0.7651(3) 0.4687(2) 0.0196(10) Uani 1 1 d . . . . .
C36 C 1.0075(3) 0.7869(3) 0.4717(2) 0.0219(9) Uani 1 1 d . . . . .
H36 H 1.038181 0.778096 0.505791 0.026 Uiso 1 1 calc R U . . .
C37 C 1.0157(4) 0.8737(3) 0.4500(2) 0.0268(10) Uani 1 1 d . . . . .
H37A H 1.080423 0.896087 0.455438 0.032 Uiso 1 1 calc R U . . .
H37B H 0.968301 0.910323 0.465841 0.032 Uiso 1 1 calc R U . . .
C38 C 0.9948(4) 0.8614(3) 0.3917(2) 0.0272(10) Uani 1 1 d . . . . .
H38A H 0.938620 0.893237 0.380714 0.033 Uiso 1 1 calc R U . . .
H38B H 1.050432 0.876686 0.370539 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9750(4) 0.7695(3) 0.3886(2) 0.0218(10) Uani 1 1 d . . . . .
H39 H 0.978933 0.745586 0.353501 0.026 Uiso 1 1 calc R U . . .
C40 C 1.0491(4) 0.7368(4) 0.4274(3) 0.0272(12) Uani 1 1 d . . . . .
H40A H 1.044173 0.677608 0.432970 0.033 Uiso 1 1 calc R U . . .
H40B H 1.115461 0.752021 0.418742 0.033 Uiso 1 1 calc R U . . .
C41 C 0.8827(3) 0.7517(3) 0.4175(2) 0.0185(9) Uani 1 1 d . . . . .
C42 C 0.7206(3) 0.6520(3) 0.37054(19) 0.0203(9) Uani 1 1 d . . . . .
C43 C 0.7765(4) 0.5807(3) 0.3648(2) 0.0235(10) Uani 1 1 d . . . . .
C44 C 0.7365(4) 0.5133(3) 0.3406(2) 0.0261(10) Uani 1 1 d . . . . .
H44 H 0.774852 0.466487 0.335519 0.031 Uiso 1 1 calc R U . . .
C45 C 0.6422(4) 0.5124(3) 0.3236(2) 0.0264(11) Uani 1 1 d . . . . .
C46 C 0.5869(4) 0.5810(3) 0.3319(2) 0.0255(10) Uani 1 1 d . . . . .
H46 H 0.522045 0.580815 0.321324 0.031 Uiso 1 1 calc R U . . .
C47 C 0.6241(3) 0.6503(3) 0.35530(17) 0.0209(9) Uani 1 1 d . . . . .
C48 C 0.8786(4) 0.5731(3) 0.3827(2) 0.0311(11) Uani 1 1 d . . . . .
H48A H 0.918394 0.612336 0.364419 0.047 Uiso 1 1 calc R U . . .
H48B H 0.901721 0.518117 0.375792 0.047 Uiso 1 1 calc R U . . .
H48C H 0.881847 0.583808 0.419529 0.047 Uiso 1 1 calc R U . . .
C49 C 0.6008(5) 0.4389(4) 0.2983(3) 0.0384(13) Uani 1 1 d . . . . .
H49A H 0.597386 0.394449 0.323134 0.058 Uiso 1 1 calc R U . . .
H49B H 0.641392 0.422765 0.269571 0.058 Uiso 1 1 calc R U . . .
H49C H 0.536645 0.451361 0.285799 0.058 Uiso 1 1 calc R U . . .
C50 C 0.5581(4) 0.7224(3) 0.3621(2) 0.0254(10) Uani 1 1 d . . . . .
H50A H 0.568138 0.760911 0.334102 0.038 Uiso 1 1 calc R U . . .
H50B H 0.571819 0.748946 0.394804 0.038 Uiso 1 1 calc R U . . .
H50C H 0.491743 0.703800 0.361803 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7462(3) 0.8237(3) 0.35004(19) 0.0190(8) Uani 1 1 d . . . . .
C52 C 0.7615(3) 0.8083(3) 0.2975(2) 0.0236(9) Uani 1 1 d . . . . .
C53 C 0.7489(4) 0.8702(3) 0.2621(2) 0.0265(10) Uani 1 1 d . . . . .
H53 H 0.758758 0.859040 0.226902 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7223(3) 0.9483(3) 0.2767(2) 0.0258(10) Uani 1 1 d . . . . .
C55 C 0.7108(3) 0.9639(3) 0.3289(2) 0.0252(11) Uani 1 1 d . . . . .
H55 H 0.694045 1.017101 0.339540 0.030 Uiso 1 1 calc R U . . .
C56 C 0.7231(3) 0.9038(3) 0.3657(2) 0.0220(10) Uani 1 1 d . . . . .
C57 C 0.7955(4) 0.7276(3) 0.2766(2) 0.0264(12) Uani 1 1 d . . . . .
H57A H 0.839379 0.702487 0.301104 0.040 Uiso 1 1 calc R U . . .
H57B H 0.828405 0.736182 0.244019 0.040 Uiso 1 1 calc R U . . .
H57C H 0.740551 0.691846 0.271260 0.040 Uiso 1 1 calc R U . . .
C58 C 0.7101(4) 1.0121(4) 0.2369(3) 0.0350(13) Uani 1 1 d . . . . .
H58A H 0.647885 1.005588 0.220359 0.053 Uiso 1 1 calc R U . . .
H58B H 0.760710 1.006918 0.211264 0.053 Uiso 1 1 calc R U . . .
H58C H 0.713731 1.065645 0.252940 0.053 Uiso 1 1 calc R U . . .
C59 C 0.7155(4) 0.9255(3) 0.4218(2) 0.0297(11) Uani 1 1 d . . . . .
H59A H 0.704086 0.983798 0.425311 0.045 Uiso 1 1 calc R U . . .
H59B H 0.775065 0.911159 0.439253 0.045 Uiso 1 1 calc R U . . .
H59C H 0.662517 0.895509 0.437284 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8741(4) 0.7700(3) 0.5580(2) 0.0193(10) Uani 1 1 d . . . . .
C61 C 0.8614(3) 0.8371(3) 0.58922(19) 0.0210(9) Uani 1 1 d . . . . .
C62 C 0.8949(3) 0.8359(3) 0.64001(19) 0.0244(10) Uani 1 1 d . . . . .
H62 H 0.885996 0.882262 0.661011 0.029 Uiso 1 1 calc R U . . .
C63 C 0.9406(4) 0.7687(3) 0.6599(2) 0.0247(11) Uani 1 1 d . . . . .
C64 C 0.9536(3) 0.7018(3) 0.6280(2) 0.0235(10) Uani 1 1 d . . . . .
H64 H 0.985867 0.655604 0.640951 0.028 Uiso 1 1 calc R U . . .
C65 C 0.9206(3) 0.7005(3) 0.57750(19) 0.0209(9) Uani 1 1 d . . . . .
C66 C 0.8120(4) 0.9125(3) 0.5692(2) 0.0286(11) Uani 1 1 d . . . . .
H66A H 0.850756 0.937051 0.542187 0.043 Uiso 1 1 calc R U . . .
H66B H 0.803850 0.951415 0.597236 0.043 Uiso 1 1 calc R U . . .
H66C H 0.749362 0.897835 0.555428 0.043 Uiso 1 1 calc R U . . .
C67 C 0.9760(5) 0.7667(4) 0.7146(3) 0.0368(15) Uani 1 1 d . . . . .
H67A H 0.952681 0.717513 0.731484 0.055 Uiso 1 1 calc R U . . .
H67B H 0.952339 0.814453 0.732930 0.055 Uiso 1 1 calc R U . . .
H67C H 1.045867 0.766871 0.714844 0.055 Uiso 1 1 calc R U . . .
C68 C 0.9352(4) 0.6253(3) 0.5458(2) 0.0270(10) Uani 1 1 d . . . . .
H68A H 0.877062 0.613697 0.526421 0.040 Uiso 1 1 calc R U . . .
H68B H 0.949731 0.579527 0.568389 0.040 Uiso 1 1 calc R U . . .
H68C H 0.988389 0.633834 0.522120 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5658(3) 0.6181(3) 0.5013(2) 0.0236(10) Uani 1 1 d . . . . .
H69A H 0.538930 0.581615 0.527637 0.028 Uiso 1 1 calc R U . . .
H69B H 0.541116 0.602004 0.467270 0.028 Uiso 1 1 calc R U . . .
C70 C 0.6767(3) 0.6175(3) 0.5023(2) 0.0230(10) Uani 1 1 d . . . . .
H70A H 0.703226 0.582103 0.475278 0.028 Uiso 1 1 calc R U . . .
H70B H 0.701307 0.599820 0.536020 0.028 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 Ga2 2.5010(7) . ?
Ga1 P1 2.4783(14) . ?
Ga1 N1 1.993(4) . ?
Ga1 C69 2.021(5) . ?
Ga2 P2 2.4735(15) . ?
Ga2 N2 1.987(4) . ?
Ga2 C70 2.033(5) . ?
P1 C7 1.749(5) . ?
P1 C8 1.825(5) . ?
P1 C17 1.833(5) . ?
P2 C41 1.752(5) . ?
P2 C42 1.822(5) . ?
P2 C51 1.832(5) . ?
N1 C1 1.355(7) . ?
N1 C26 1.415(7) . ?
N2 C35 1.329(8) . ?
N2 C60 1.431(7) . ?
C1 C2 1.530(6) . ?
C1 C7 1.382(8) . ?
C2 H2 1.0000 . ?
C2 C3 1.564(7) . ?
C2 C6 1.535(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.548(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.570(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.535(8) . ?
C5 C7 1.523(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.411(7) . ?
C8 C13 1.426(6) . ?
C9 C10 1.396(8) . ?
C9 C14 1.511(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(8) . ?
C11 C12 1.398(8) . ?
C11 C15 1.509(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 C16 1.504(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.425(7) . ?
C17 C22 1.408(7) . ?
C18 C19 1.400(7) . ?
C18 C23 1.508(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(8) . ?
C20 C21 1.387(9) . ?
C20 C24 1.517(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(8) . ?
C22 C25 1.506(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.421(7) . ?
C26 C31 1.407(7) . ?
C27 C28 1.380(8) . ?
C27 C32 1.497(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(8) . ?
C29 C30 1.408(8) . ?
C29 C33 1.513(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(7) . ?
C31 C34 1.521(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.536(6) . ?
C35 C41 1.381(9) . ?
C36 H36 1.0000 . ?
C36 C37 1.546(7) . ?
C36 C40 1.539(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.565(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.544(7) . ?
C39 H39 1.0000 . ?
C39 C40 1.550(8) . ?
C39 C41 1.528(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C42 C43 1.422(7) . ?
C42 C47 1.412(7) . ?
C43 C44 1.398(7) . ?
C43 C48 1.512(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(8) . ?
C45 C46 1.390(8) . ?
C45 C49 1.498(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.399(7) . ?
C47 C50 1.517(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.414(7) . ?
C51 C56 1.422(7) . ?
C52 C53 1.390(7) . ?
C52 C57 1.516(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(8) . ?
C54 C55 1.399(8) . ?
C54 C58 1.489(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(8) . ?
C56 C59 1.514(8) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.386(7) . ?
C60 C65 1.414(7) . ?
C61 C62 1.409(7) . ?
C61 C66 1.518(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(8) . ?
C63 C64 1.396(8) . ?
C63 C67 1.514(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.398(7) . ?
C65 C68 1.506(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.556(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

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
P1 Ga1 Ga2 124.98(4) . . ?
N1 Ga1 Ga2 145.30(14) . . ?
N1 Ga1 P1 84.68(14) . . ?
N1 Ga1 C69 115.56(19) . . ?
C69 Ga1 Ga2 75.45(14) . . ?
C69 Ga1 P1 107.72(15) . . ?
P2 Ga2 Ga1 125.47(4) . . ?
N2 Ga2 Ga1 145.42(14) . . ?
N2 Ga2 P2 84.74(14) . . ?
N2 Ga2 C70 114.77(18) . . ?
C70 Ga2 Ga1 75.37(14) . . ?
C70 Ga2 P2 107.07(15) . . ?
C7 P1 Ga1 93.82(19) . . ?
C7 P1 C8 117.3(2) . . ?
C7 P1 C17 105.3(2) . . ?
C8 P1 Ga1 104.97(16) . . ?
C8 P1 C17 106.4(2) . . ?
C17 P1 Ga1 129.59(16) . . ?
C41 P2 Ga2 92.99(19) . . ?
C41 P2 C42 117.9(2) . . ?
C41 P2 C51 106.0(2) . . ?
C42 P2 Ga2 103.41(16) . . ?
C42 P2 C51 105.3(2) . . ?
C51 P2 Ga2 132.20(16) . . ?
C1 N1 Ga1 114.6(4) . . ?
C1 N1 C26 119.4(4) . . ?
C26 N1 Ga1 122.2(3) . . ?
C35 N2 Ga2 115.1(4) . . ?
C35 N2 C60 118.1(4) . . ?
C60 N2 Ga2 123.1(3) . . ?
N1 C1 C2 125.0(5) . . ?
N1 C1 C7 127.9(5) . . ?
C7 C1 C2 106.6(4) . . ?
C1 C2 H2 116.3 . . ?
C1 C2 C3 104.8(4) . . ?
C1 C2 C6 100.0(4) . . ?
C3 C2 H2 116.3 . . ?
C6 C2 H2 116.3 . . ?
C6 C2 C3 100.7(4) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.0 . . ?
C4 C3 C2 103.4(4) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C3 C4 C5 103.2(4) . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C4 C5 H5 116.0 . . ?
C6 C5 C4 100.1(4) . . ?
C6 C5 H5 116.0 . . ?
C7 C5 C4 107.5(4) . . ?
C7 C5 H5 116.0 . . ?
C7 C5 C6 98.9(4) . . ?
C2 C6 H6A 112.7 . . ?
C2 C6 H6B 112.7 . . ?
C5 C6 C2 95.2(4) . . ?
C5 C6 H6A 112.7 . . ?
C5 C6 H6B 112.7 . . ?
H6A C6 H6B 110.2 . . ?
C1 C7 P1 116.4(4) . . ?
C1 C7 C5 107.0(4) . . ?
C5 C7 P1 133.9(4) . . ?
C9 C8 P1 125.8(4) . . ?
C9 C8 C13 118.9(5) . . ?
C13 C8 P1 115.2(4) . . ?
C8 C9 C14 123.5(5) . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 C14 117.2(5) . . ?
C9 C10 H10 118.9 . . ?
C9 C10 C11 122.1(5) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.9(5) . . ?
C10 C11 C15 120.4(5) . . ?
C12 C11 C15 121.7(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C16 121.9(4) . . ?
C12 C13 C8 119.6(5) . . ?
C12 C13 C16 118.5(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 122.4(4) . . ?
C22 C17 P1 118.5(4) . . ?
C22 C17 C18 119.1(5) . . ?
C17 C18 C23 125.0(5) . . ?
C19 C18 C17 118.7(5) . . ?
C19 C18 C23 116.2(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C24 119.0(6) . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 C24 122.4(6) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(5) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C25 121.3(5) . . ?
C21 C22 C17 120.2(5) . . ?
C21 C22 C25 118.4(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C27 119.6(4) . . ?
C31 C26 N1 121.0(5) . . ?
C31 C26 C27 119.4(5) . . ?
C26 C27 C32 119.7(5) . . ?
C28 C27 C26 119.2(5) . . ?
C28 C27 C32 121.1(5) . . ?
C27 C28 H28 118.8 . . ?
C27 C28 C29 122.4(5) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 C33 121.6(6) . . ?
C30 C29 C33 120.3(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C34 120.9(4) . . ?
C30 C31 C26 119.7(5) . . ?
C30 C31 C34 119.5(4) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 126.2(5) . . ?
N2 C35 C41 127.6(5) . . ?
C41 C35 C36 105.7(5) . . ?
C35 C36 H36 115.5 . . ?
C35 C36 C37 105.7(4) . . ?
C35 C36 C40 101.8(4) . . ?
C37 C36 H36 115.5 . . ?
C40 C36 H36 115.5 . . ?
C40 C36 C37 101.1(4) . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C36 C37 C38 102.9(4) . . ?
H37A C37 H37B 109.1 . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C37 C38 H38A 111.3 . . ?
C37 C38 H38B 111.3 . . ?
H38A C38 H38B 109.2 . . ?
C39 C38 C37 102.3(4) . . ?
C39 C38 H38A 111.3 . . ?
C39 C38 H38B 111.3 . . ?
C38 C39 H39 115.2 . . ?
C38 C39 C40 100.7(4) . . ?
C40 C39 H39 115.2 . . ?
C41 C39 C38 108.4(4) . . ?
C41 C39 H39 115.2 . . ?
C41 C39 C40 100.2(4) . . ?
C36 C40 C39 93.0(4) . . ?
C36 C40 H40A 113.1 . . ?
C36 C40 H40B 113.1 . . ?
C39 C40 H40A 113.1 . . ?
C39 C40 H40B 113.1 . . ?
H40A C40 H40B 110.5 . . ?
C35 C41 P2 116.9(4) . . ?
C35 C41 C39 106.9(4) . . ?
C39 C41 P2 133.6(4) . . ?
C43 C42 P2 124.7(4) . . ?
C47 C42 P2 116.3(4) . . ?
C47 C42 C43 118.8(5) . . ?
C42 C43 C48 123.9(5) . . ?
C44 C43 C42 119.1(5) . . ?
C44 C43 C48 117.0(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C49 121.1(5) . . ?
C46 C45 C44 118.1(5) . . ?
C46 C45 C49 120.8(5) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(5) . . ?
C47 C46 H46 119.1 . . ?
C42 C47 C50 122.4(5) . . ?
C46 C47 C42 119.8(5) . . ?
C46 C47 C50 117.7(4) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 P2 122.6(4) . . ?
C52 C51 C56 118.8(4) . . ?
C56 C51 P2 118.4(4) . . ?
C51 C52 C57 123.7(5) . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 C57 116.6(5) . . ?
C52 C53 H53 118.9 . . ?
C52 C53 C54 122.2(5) . . ?
C54 C53 H53 118.9 . . ?
C53 C54 C55 117.9(5) . . ?
C53 C54 C58 119.6(5) . . ?
C55 C54 C58 122.5(6) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 121.9(5) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 C59 121.0(5) . . ?
C55 C56 C51 119.4(5) . . ?
C55 C56 C59 119.5(5) . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 N2 120.7(5) . . ?
C61 C60 C65 119.7(5) . . ?
C65 C60 N2 119.7(5) . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 C66 120.7(5) . . ?
C62 C61 C66 119.2(5) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(5) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C64 118.0(5) . . ?
C62 C63 C67 121.6(5) . . ?
C64 C63 C67 120.4(5) . . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.3(5) . . ?
C65 C64 H64 118.9 . . ?
C60 C65 C68 122.2(5) . . ?
C64 C65 C60 118.7(5) . . ?
C64 C65 C68 119.1(5) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Ga1 C69 H69A 111.4 . . ?
Ga1 C69 H69B 111.4 . . ?
H69A C69 H69B 109.2 . . ?
C70 C69 Ga1 102.1(3) . . ?
C70 C69 H69A 111.4 . . ?
C70 C69 H69B 111.4 . . ?
Ga2 C70 H70A 111.5 . . ?
Ga2 C70 H70B 111.5 . . ?
C69 C70 Ga2 101.4(3) . . ?
C69 C70 H70A 111.5 . . ?
C69 C70 H70B 111.5 . . ?
H70A C70 H70B 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 -12.5(4) . . . . ?
Ga1 P1 C7 C5 -171.1(5) . . . . ?
Ga1 P1 C8 C9 -101.0(4) . . . . ?
Ga1 P1 C8 C13 78.0(4) . . . . ?
Ga1 P1 C17 C18 -161.0(3) . . . . ?
Ga1 P1 C17 C22 22.4(5) . . . . ?
Ga1 N1 C1 C2 -179.3(4) . . . . ?
Ga1 N1 C1 C7 9.9(6) . . . . ?
Ga1 N1 C26 C27 -87.4(5) . . . . ?
Ga1 N1 C26 C31 91.5(5) . . . . ?
Ga1 C69 C70 Ga2 -22.5(3) . . . . ?
Ga2 P2 C41 C35 -12.4(4) . . . . ?
Ga2 P2 C41 C39 -171.2(5) . . . . ?
Ga2 P2 C42 C43 -96.3(4) . . . . ?
Ga2 P2 C42 C47 80.6(4) . . . . ?
Ga2 P2 C51 C52 -162.1(3) . . . . ?
Ga2 P2 C51 C56 22.1(5) . . . . ?
Ga2 N2 C35 C36 -179.9(4) . . . . ?
Ga2 N2 C35 C41 10.4(6) . . . . ?
Ga2 N2 C60 C61 -87.0(5) . . . . ?
Ga2 N2 C60 C65 91.5(5) . . . . ?
P1 C8 C9 C10 -175.2(4) . . . . ?
P1 C8 C9 C14 4.1(8) . . . . ?
P1 C8 C13 C12 175.8(4) . . . . ?
P1 C8 C13 C16 -4.2(6) . . . . ?
P1 C17 C18 C19 -180.0(3) . . . . ?
P1 C17 C18 C23 -2.5(7) . . . . ?
P1 C17 C22 C21 179.9(4) . . . . ?
P1 C17 C22 C25 2.0(6) . . . . ?
P2 C42 C43 C44 -178.1(4) . . . . ?
P2 C42 C43 C48 0.9(8) . . . . ?
P2 C42 C47 C46 178.6(4) . . . . ?
P2 C42 C47 C50 0.2(6) . . . . ?
P2 C51 C52 C53 -179.2(4) . . . . ?
P2 C51 C52 C57 -1.7(7) . . . . ?
P2 C51 C56 C55 179.7(4) . . . . ?
P2 C51 C56 C59 2.1(6) . . . . ?
N1 C1 C2 C3 -99.2(5) . . . . ?
N1 C1 C2 C6 156.8(5) . . . . ?
N1 C1 C7 P1 4.5(7) . . . . ?
N1 C1 C7 C5 168.6(4) . . . . ?
N1 C26 C27 C28 177.7(4) . . . . ?
N1 C26 C27 C32 -2.3(7) . . . . ?
N1 C26 C31 C30 -178.0(4) . . . . ?
N1 C26 C31 C34 0.7(7) . . . . ?
N2 C35 C36 C37 -98.3(5) . . . . ?
N2 C35 C36 C40 156.5(5) . . . . ?
N2 C35 C41 P2 4.3(7) . . . . ?
N2 C35 C41 C39 168.4(4) . . . . ?
N2 C60 C61 C62 178.6(4) . . . . ?
N2 C60 C61 C66 -1.7(7) . . . . ?
N2 C60 C65 C64 -179.1(4) . . . . ?
N2 C60 C65 C68 0.5(7) . . . . ?
C1 N1 C26 C27 116.0(5) . . . . ?
C1 N1 C26 C31 -65.2(6) . . . . ?
C1 C2 C3 C4 -69.1(5) . . . . ?
C1 C2 C6 C5 50.8(5) . . . . ?
C2 C1 C7 P1 -167.6(4) . . . . ?
C2 C1 C7 C5 -3.5(5) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C2 C6 C5 -56.5(4) . . . . ?
C3 C4 C5 C6 -36.5(5) . . . . ?
C3 C4 C5 C7 66.3(5) . . . . ?
C4 C5 C6 C2 57.1(5) . . . . ?
C4 C5 C7 P1 92.9(6) . . . . ?
C4 C5 C7 C1 -67.2(5) . . . . ?
C6 C2 C3 C4 34.4(5) . . . . ?
C6 C5 C7 P1 -163.5(5) . . . . ?
C6 C5 C7 C1 36.4(5) . . . . ?
C7 P1 C8 C9 1.5(6) . . . . ?
C7 P1 C8 C13 -179.5(4) . . . . ?
C7 P1 C17 C18 90.5(4) . . . . ?
C7 P1 C17 C22 -86.0(4) . . . . ?
C7 C1 C2 C3 73.2(5) . . . . ?
C7 C1 C2 C6 -30.8(5) . . . . ?
C7 C5 C6 C2 -52.6(5) . . . . ?
C8 P1 C7 C1 -121.5(4) . . . . ?
C8 P1 C7 C5 79.9(6) . . . . ?
C8 P1 C17 C18 -34.7(4) . . . . ?
C8 P1 C17 C22 148.8(4) . . . . ?
C8 C9 C10 C11 -3.1(8) . . . . ?
C9 C8 C13 C12 -5.2(7) . . . . ?
C9 C8 C13 C16 174.9(5) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C9 C10 C11 C15 179.6(5) . . . . ?
C10 C11 C12 C13 1.3(8) . . . . ?
C11 C12 C13 C8 1.6(8) . . . . ?
C11 C12 C13 C16 -178.4(5) . . . . ?
C13 C8 C9 C10 5.9(8) . . . . ?
C13 C8 C9 C14 -174.9(5) . . . . ?
C14 C9 C10 C11 177.6(5) . . . . ?
C15 C11 C12 C13 -178.9(5) . . . . ?
C17 P1 C7 C1 120.4(4) . . . . ?
C17 P1 C7 C5 -38.2(6) . . . . ?
C17 P1 C8 C9 119.0(5) . . . . ?
C17 P1 C8 C13 -62.0(4) . . . . ?
C17 C18 C19 C20 1.4(7) . . . . ?
C18 C17 C22 C21 3.3(7) . . . . ?
C18 C17 C22 C25 -174.7(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C18 C19 C20 C24 177.7(5) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C20 C21 C22 C17 -0.9(7) . . . . ?
C20 C21 C22 C25 177.1(4) . . . . ?
C22 C17 C18 C19 -3.5(7) . . . . ?
C22 C17 C18 C23 174.0(5) . . . . ?
C23 C18 C19 C20 -176.3(5) . . . . ?
C24 C20 C21 C22 -177.9(5) . . . . ?
C26 N1 C1 C2 -21.0(7) . . . . ?
C26 N1 C1 C7 168.2(5) . . . . ?
C26 C27 C28 C29 0.7(8) . . . . ?
C27 C26 C31 C30 0.9(7) . . . . ?
C27 C26 C31 C34 179.5(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C27 C28 C29 C33 -179.6(5) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C29 C30 C31 C26 -0.1(7) . . . . ?
C29 C30 C31 C34 -178.8(5) . . . . ?
C31 C26 C27 C28 -1.1(7) . . . . ?
C31 C26 C27 C32 178.9(4) . . . . ?
C32 C27 C28 C29 -179.3(5) . . . . ?
C33 C29 C30 C31 179.3(5) . . . . ?
C35 N2 C60 C61 115.8(5) . . . . ?
C35 N2 C60 C65 -65.8(6) . . . . ?
C35 C36 C37 C38 -69.8(5) . . . . ?
C35 C36 C40 C39 51.1(5) . . . . ?
C36 C35 C41 P2 -167.1(3) . . . . ?
C36 C35 C41 C39 -3.0(5) . . . . ?
C36 C37 C38 C39 1.4(5) . . . . ?
C37 C36 C40 C39 -57.7(4) . . . . ?
C37 C38 C39 C40 -37.9(5) . . . . ?
C37 C38 C39 C41 66.8(5) . . . . ?
C38 C39 C40 C36 58.8(5) . . . . ?
C38 C39 C41 P2 91.9(6) . . . . ?
C38 C39 C41 C35 -68.4(5) . . . . ?
C40 C36 C37 C38 35.9(5) . . . . ?
C40 C39 C41 P2 -163.1(5) . . . . ?
C40 C39 C41 C35 36.6(5) . . . . ?
C41 P2 C42 C43 4.5(6) . . . . ?
C41 P2 C42 C47 -178.6(4) . . . . ?
C41 P2 C51 C52 88.5(4) . . . . ?
C41 P2 C51 C56 -87.3(4) . . . . ?
C41 C35 C36 C37 73.3(5) . . . . ?
C41 C35 C36 C40 -32.0(5) . . . . ?
C41 C39 C40 C36 -52.3(5) . . . . ?
C42 P2 C41 C35 -119.3(4) . . . . ?
C42 P2 C41 C39 81.9(6) . . . . ?
C42 P2 C51 C52 -37.2(4) . . . . ?
C42 P2 C51 C56 147.0(4) . . . . ?
C42 C43 C44 C45 -2.6(8) . . . . ?
C43 C42 C47 C46 -4.2(7) . . . . ?
C43 C42 C47 C50 177.3(5) . . . . ?
C43 C44 C45 C46 -0.7(8) . . . . ?
C43 C44 C45 C49 -179.2(5) . . . . ?
C44 C45 C46 C47 1.6(8) . . . . ?
C45 C46 C47 C42 0.9(8) . . . . ?
C45 C46 C47 C50 179.4(5) . . . . ?
C47 C42 C43 C44 5.1(7) . . . . ?
C47 C42 C43 C48 -176.0(5) . . . . ?
C48 C43 C44 C45 178.3(5) . . . . ?
C49 C45 C46 C47 -179.9(5) . . . . ?
C51 P2 C41 C35 123.2(4) . . . . ?
C51 P2 C41 C39 -35.6(6) . . . . ?
C51 P2 C42 C43 122.3(5) . . . . ?
C51 P2 C42 C47 -60.7(4) . . . . ?
C51 C52 C53 C54 0.7(8) . . . . ?
C52 C51 C56 C55 3.7(7) . . . . ?
C52 C51 C56 C59 -173.9(4) . . . . ?
C52 C53 C54 C55 1.7(8) . . . . ?
C52 C53 C54 C58 179.9(5) . . . . ?
C53 C54 C55 C56 -1.4(7) . . . . ?
C54 C55 C56 C51 -1.3(7) . . . . ?
C54 C55 C56 C59 176.3(4) . . . . ?
C56 C51 C52 C53 -3.4(7) . . . . ?
C56 C51 C52 C57 174.1(5) . . . . ?
C57 C52 C53 C54 -177.0(5) . . . . ?
C58 C54 C55 C56 -179.5(5) . . . . ?
C60 N2 C35 C36 -20.9(7) . . . . ?
C60 N2 C35 C41 169.4(5) . . . . ?
C60 C61 C62 C63 -0.1(7) . . . . ?
C61 C60 C65 C64 -0.6(7) . . . . ?
C61 C60 C65 C68 179.0(5) . . . . ?
C61 C62 C63 C64 0.7(8) . . . . ?
C61 C62 C63 C67 -179.4(5) . . . . ?
C62 C63 C64 C65 -1.2(8) . . . . ?
C63 C64 C65 C60 1.1(7) . . . . ?
C63 C64 C65 C68 -178.5(5) . . . . ?
C65 C60 C61 C62 0.1(7) . . . . ?
C65 C60 C61 C66 179.8(4) . . . . ?
C66 C61 C62 C63 -179.9(5) . . . . ?
C67 C63 C64 C65 178.9(5) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(3)
2 0.50(3)

_vrf_PLAT094_mc22017_refinalized 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.76 Report
RESPONSE: Discussed in refine special details
;
_vrf_PLAT097_mc22017_refinalized 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.02 eA-3  
RESPONSE: Discussed in refine special details
;
####################################################################### 
# 
# 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_rjs351_pent_autored
_database_code_depnum_ccdc_archive 'CCDC 2384336'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41 Ga N P'
_chemical_formula_sum            'C34 H41 Ga N P'
_chemical_formula_weight         564.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ga'
_chemical_oxdiff_usercomment     
'120K, 100 % scr, Tri P, LmesmesGa from pentane'
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8258(3)
_cell_length_b                   10.6897(4)
_cell_length_c                   15.1671(6)
_cell_angle_alpha                80.922(3)
_cell_angle_beta                 76.755(3)
_cell_angle_gamma                75.256(3)
_cell_volume                     1491.24(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12262
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      28.7570
_cell_measurement_theta_min      3.8500
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -2 11 0.0964
-13 2 -5 0.0966
0 4 -19 0.0674
2 -4 19 0.0462
-12 0 -12 0.0837
0 -1 -21 0.0704
1 1 21 0.0378
10 0 16 0.0651
0 8 18 0.0643
-1 -8 -19 0.0966
14 3 9 0.0924
1 -14 4 0.0716
-1 14 -4 0.0851
13 5 -2 0.1063
2 11 -12 0.0787
-8 9 -9 0.0871
2 -10 12 0.0529

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.115
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9617 -1.5010 10.9383 0.2178 -0.5274 0.8212
-12.7978 1.9146 -5.3413 -0.1018 0.2428 0.9647
-0.1079 3.8518 -19.4021 -0.3817 0.9206 -0.0820
2.4303 -4.0095 19.4143 0.3814 -0.9193 -0.0975
-12.0815 0.3181 -12.4084 -0.3747 0.4370 0.8177
0.2903 -0.9201 -20.6928 -0.6339 0.7419 -0.2185
1.3492 0.8229 21.1346 0.6467 -0.7567 0.0957
10.3687 -0.0263 16.3244 0.4954 -0.5785 -0.6480
-0.3076 7.9768 18.3446 0.8865 -0.3138 0.3402
-0.7919 -8.1050 -18.8364 -0.9094 0.3219 -0.2634
13.5498 2.7162 8.6822 0.4096 -0.1439 -0.9009
0.6027 -13.7468 4.2091 -0.5009 -0.8178 -0.2835
-0.5323 13.7630 -4.2145 0.5016 0.8191 0.2784
13.0713 5.1263 -1.6601 0.2211 0.3622 -0.9055
1.8065 10.6344 -12.4601 0.1300 0.9910 -0.0326
-7.5727 8.5864 -9.4453 0.0975 0.7402 0.6653
2.3923 -10.4879 12.0041 -0.1248 -0.9496 -0.2875

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32783
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.303
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00   8.00   1.00   15.00    --  -16.31 114.00 172.00   73
  2  ω     -8.00  67.00   1.00   15.00    --   18.03-114.00  81.00   75
  3  ω    -39.00  12.00   1.00   15.00    --  -16.31 -77.00 120.00   51
  4  ω    -35.00  52.00   1.00   15.00    --  -16.31  57.00  60.00   87
  5  ω    -85.00   2.00   1.00   15.00    --  -16.31 -57.00 150.00   87
  6  ω    -35.00  52.00   1.00   15.00    --  -16.31  57.00 -60.00   87
  7  ω    -20.00  59.00   1.00   15.00    --   18.03 -99.00   0.00   79
  8  ω    -11.00  39.00   1.00   15.00    --   18.03  77.00-180.00   50
  9  ω    -85.00 -14.00   1.00   15.00    --  -16.31 -57.00 -90.00   71
 10  ω    -39.00  12.00   1.00   15.00    --  -16.31 -77.00-150.00   51
 11  ω    -11.00  39.00   1.00   15.00    --   18.03  77.00  90.00   50
 12  ω     -4.00  89.00   1.00   15.00    --   18.03  38.00  90.00   93
 13  ω     39.00  92.00   1.00   15.00    --   18.03 178.00-120.00   53
 14  ω      0.00  86.00   1.00   15.00    --   18.03  57.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0027763000
_diffrn_orient_matrix_UB_12      0.0453315000
_diffrn_orient_matrix_UB_13      0.0286574000
_diffrn_orient_matrix_UB_21      0.0040503000
_diffrn_orient_matrix_UB_22      0.0480520000
_diffrn_orient_matrix_UB_23      -0.0379335000
_diffrn_orient_matrix_UB_31      -0.0759928000
_diffrn_orient_matrix_UB_32      0.0199237000
_diffrn_orient_matrix_UB_33      0.0086053000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6256
_reflns_number_total             7290
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C19(H19), C21(H21), C28(H28), C30(H30)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.90985(2) 0.21576(2) 0.79009(2) 0.02182(9) Uani 1 1 d . . . . .
P1 P 0.69748(5) 0.21872(4) 0.70257(3) 0.01397(12) Uani 1 1 d . . . . .
N1 N 0.83497(16) 0.40706(15) 0.76310(11) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.71474(19) 0.45696(18) 0.72688(12) 0.0144(4) Uani 1 1 d . . . . .
C2 C 0.6585(2) 0.60003(18) 0.69751(14) 0.0187(4) Uani 1 1 d . . . . .
H2 H 0.678615 0.663415 0.732040 0.022 Uiso 1 1 calc R U . . .
C3 C 0.7121(2) 0.6157(2) 0.59230(14) 0.0222(4) Uani 1 1 d . . . . .
H3A H 0.693232 0.708544 0.567550 0.027 Uiso 1 1 calc R U . . .
H3B H 0.816184 0.576980 0.575554 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6227(2) 0.5408(2) 0.55711(14) 0.0206(4) Uani 1 1 d . . . . .
H4A H 0.685554 0.468767 0.522893 0.025 Uiso 1 1 calc R U . . .
H4B H 0.560504 0.599437 0.517602 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5320(2) 0.48819(19) 0.64675(13) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.446251 0.459414 0.639720 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4999(2) 0.60374(19) 0.70327(14) 0.0203(4) Uani 1 1 d . . . . .
H6A H 0.448404 0.685779 0.673715 0.024 Uiso 1 1 calc R U . . .
H6B H 0.448144 0.585940 0.766397 0.024 Uiso 1 1 calc R U . . .
C7 C 0.63505(19) 0.38885(18) 0.69868(13) 0.0150(4) Uani 1 1 d . . . . .
C8 C 0.5812(2) 0.12217(18) 0.78079(12) 0.0157(4) Uani 1 1 d . . . . .
C9 C 0.6418(2) -0.01304(19) 0.79205(13) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.5675(2) -0.0935(2) 0.85558(14) 0.0224(4) Uani 1 1 d . . . . .
H10 H 0.608896 -0.184194 0.862724 0.027 Uiso 1 1 calc R U . . .
C11 C 0.4346(2) -0.0451(2) 0.90886(14) 0.0234(4) Uani 1 1 d . . . . .
C12 C 0.3765(2) 0.0879(2) 0.89663(14) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.285482 0.122159 0.932419 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4455(2) 0.17273(19) 0.83464(13) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.7838(2) -0.07450(19) 0.73570(15) 0.0246(4) Uani 1 1 d . . . . .
H14A H 0.773299 -0.072203 0.672715 0.037 Uiso 1 1 calc R U . . .
H14B H 0.814726 -0.164992 0.760829 0.037 Uiso 1 1 calc R U . . .
H14C H 0.855731 -0.026246 0.736932 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3565(3) -0.1324(2) 0.97910(16) 0.0334(5) Uani 1 1 d . . . . .
H15A H 0.383516 -0.220535 0.960397 0.050 Uiso 1 1 calc R U . . .
H15B H 0.252726 -0.098864 0.984535 0.050 Uiso 1 1 calc R U . . .
H15C H 0.382580 -0.134683 1.038045 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3703(2) 0.3147(2) 0.82858(14) 0.0249(4) Uani 1 1 d . . . . .
H16A H 0.419804 0.363306 0.855481 0.037 Uiso 1 1 calc R U . . .
H16B H 0.270711 0.324443 0.861767 0.037 Uiso 1 1 calc R U . . .
H16C H 0.371429 0.348490 0.764543 0.037 Uiso 1 1 calc R U . . .
C17 C 0.71253(19) 0.17824(17) 0.58667(12) 0.0147(4) Uani 1 1 d . . . . .
C18 C 0.8450(2) 0.17929(18) 0.52642(14) 0.0181(4) Uani 1 1 d . . . . .
C19 C 0.8645(2) 0.14901(19) 0.43770(14) 0.0216(4) Uani 1 1 d . . . . .
H19 H 0.953800 0.150918 0.397477 0.026 Uiso 1 1 calc R U . . .
C20 C 0.7578(2) 0.11621(18) 0.40626(13) 0.0194(4) Uani 1 1 d . . . . .
C21 C 0.6262(2) 0.11854(18) 0.46577(13) 0.0175(4) Uani 1 1 d . . . . .
H21 H 0.551122 0.097938 0.445010 0.021 Uiso 1 1 calc R U . . .
C22 C 0.6010(2) 0.15012(17) 0.55476(13) 0.0157(4) Uani 1 1 d . . . . .
C23 C 0.9669(2) 0.2155(2) 0.55491(15) 0.0266(5) Uani 1 1 d . . . . .
H23A H 0.933208 0.301447 0.577182 0.040 Uiso 1 1 calc R U . . .
H23B H 1.046366 0.217468 0.502494 0.040 Uiso 1 1 calc R U . . .
H23C H 1.000078 0.150862 0.603475 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7827(2) 0.0808(2) 0.31076(14) 0.0259(5) Uani 1 1 d . . . . .
H24A H 0.811388 -0.014060 0.311178 0.039 Uiso 1 1 calc R U . . .
H24B H 0.858857 0.119718 0.271873 0.039 Uiso 1 1 calc R U . . .
H24C H 0.693960 0.113562 0.287054 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4516(2) 0.1567(2) 0.61133(13) 0.0193(4) Uani 1 1 d . . . . .
H25A H 0.452887 0.081629 0.657731 0.029 Uiso 1 1 calc R U . . .
H25B H 0.385754 0.155712 0.571855 0.029 Uiso 1 1 calc R U . . .
H25C H 0.419337 0.237091 0.641079 0.029 Uiso 1 1 calc R U . . .
C26 C 0.89129(19) 0.49241(18) 0.80125(13) 0.0158(4) Uani 1 1 d . . . . .
C27 C 0.8188(2) 0.54128(19) 0.88394(13) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.8799(2) 0.6190(2) 0.92160(14) 0.0247(4) Uani 1 1 d . . . . .
H28 H 0.830992 0.651880 0.977819 0.030 Uiso 1 1 calc R U . . .
C29 C 1.0097(2) 0.6498(2) 0.87966(15) 0.0247(4) Uani 1 1 d . . . . .
C30 C 1.0796(2) 0.6010(2) 0.79772(15) 0.0240(4) Uani 1 1 d . . . . .
H30 H 1.168749 0.621543 0.768151 0.029 Uiso 1 1 calc R U . . .
C31 C 1.0225(2) 0.52235(19) 0.75735(14) 0.0194(4) Uani 1 1 d . . . . .
C32 C 0.6777(2) 0.5094(2) 0.93183(15) 0.0270(5) Uani 1 1 d . . . . .
H32A H 0.603411 0.553544 0.896809 0.040 Uiso 1 1 calc R U . . .
H32B H 0.650757 0.538711 0.992797 0.040 Uiso 1 1 calc R U . . .
H32C H 0.686961 0.415167 0.937046 0.040 Uiso 1 1 calc R U . . .
C33 C 1.0729(3) 0.7352(3) 0.92245(18) 0.0397(6) Uani 1 1 d . . . . .
H33A H 1.172874 0.731129 0.891584 0.060 Uiso 1 1 calc R U . . .
H33B H 1.069198 0.704394 0.987145 0.060 Uiso 1 1 calc R U . . .
H33C H 1.017375 0.825236 0.916279 0.060 Uiso 1 1 calc R U . . .
C34 C 1.1019(2) 0.4728(3) 0.66761(16) 0.0319(5) Uani 1 1 d . . . . .
H34A H 1.136950 0.378240 0.676677 0.048 Uiso 1 1 calc R U . . .
H34B H 1.183410 0.513734 0.643439 0.048 Uiso 1 1 calc R U . . .
H34C H 1.036912 0.494297 0.624358 0.048 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 P1 2.7093(5) . ?
Ga1 N1 1.9997(16) . ?
P1 C7 1.7613(19) . ?
P1 C8 1.8362(19) . ?
P1 C17 1.8406(19) . ?
N1 C1 1.366(2) . ?
N1 C26 1.430(2) . ?
C1 C2 1.520(3) . ?
C1 C7 1.367(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.558(3) . ?
C2 C6 1.531(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.552(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.555(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.540(3) . ?
C5 C7 1.525(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.415(3) . ?
C8 C13 1.418(3) . ?
C9 C10 1.392(3) . ?
C9 C14 1.508(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(3) . ?
C11 C12 1.391(3) . ?
C11 C15 1.507(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(3) . ?
C13 C16 1.508(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.410(3) . ?
C17 C22 1.408(3) . ?
C18 C19 1.393(3) . ?
C18 C23 1.516(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(3) . ?
C20 C21 1.395(3) . ?
C20 C24 1.505(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C25 1.512(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.400(3) . ?
C26 C31 1.399(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.506(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(3) . ?
C29 C30 1.386(3) . ?
C29 C33 1.516(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(3) . ?
C31 C34 1.507(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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 P1 78.92(5) . . ?
C7 P1 Ga1 93.35(6) . . ?
C7 P1 C8 115.95(9) . . ?
C7 P1 C17 106.00(9) . . ?
C8 P1 Ga1 105.37(6) . . ?
C8 P1 C17 107.48(8) . . ?
C17 P1 Ga1 128.73(6) . . ?
C1 N1 Ga1 122.36(12) . . ?
C1 N1 C26 118.80(15) . . ?
C26 N1 Ga1 117.43(12) . . ?
N1 C1 C2 125.26(16) . . ?
N1 C1 C7 127.08(17) . . ?
C7 C1 C2 107.09(15) . . ?
C1 C2 H2 116.1 . . ?
C1 C2 C3 104.91(15) . . ?
C1 C2 C6 100.82(15) . . ?
C3 C2 H2 116.1 . . ?
C6 C2 H2 116.1 . . ?
C6 C2 C3 100.69(16) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C2 103.24(16) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C3 C4 C5 102.58(15) . . ?
H4A C4 H4B 109.2 . . ?
C5 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C4 C5 H5 115.6 . . ?
C6 C5 C4 100.43(16) . . ?
C6 C5 H5 115.6 . . ?
C7 C5 C4 107.64(15) . . ?
C7 C5 H5 115.6 . . ?
C7 C5 C6 99.82(15) . . ?
C2 C6 C5 94.06(15) . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C1 C7 P1 117.53(14) . . ?
C1 C7 C5 106.49(16) . . ?
C5 C7 P1 133.60(14) . . ?
C9 C8 P1 114.96(14) . . ?
C9 C8 C13 119.09(17) . . ?
C13 C8 P1 125.71(15) . . ?
C8 C9 C14 122.18(17) . . ?
C10 C9 C8 119.56(18) . . ?
C10 C9 C14 118.24(18) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.89(19) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 C12 117.72(18) . . ?
C10 C11 C15 121.6(2) . . ?
C12 C11 C15 120.7(2) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 C11 122.95(19) . . ?
C13 C12 H12 118.5 . . ?
C8 C13 C16 123.88(18) . . ?
C12 C13 C8 118.79(18) . . ?
C12 C13 C16 117.34(18) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 116.42(14) . . ?
C22 C17 P1 124.55(14) . . ?
C22 C17 C18 119.01(17) . . ?
C17 C18 C23 121.72(18) . . ?
C19 C18 C17 119.63(18) . . ?
C19 C18 C23 118.64(17) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.10(18) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 117.72(18) . . ?
C19 C20 C24 121.11(18) . . ?
C21 C20 C24 121.16(19) . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.19(18) . . ?
C22 C21 H21 118.9 . . ?
C17 C22 C25 123.22(17) . . ?
C21 C22 C17 119.28(17) . . ?
C21 C22 C25 117.47(17) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 120.28(16) . . ?
C31 C26 N1 119.49(17) . . ?
C31 C26 C27 120.18(17) . . ?
C26 C27 C32 120.58(17) . . ?
C28 C27 C26 118.94(18) . . ?
C28 C27 C32 120.48(18) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.03(19) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 118.24(18) . . ?
C28 C29 C33 120.6(2) . . ?
C30 C29 C33 121.1(2) . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.76(19) . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C34 121.38(18) . . ?
C30 C31 C26 118.85(18) . . ?
C30 C31 C34 119.77(18) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 7.24(15) . . . . ?
Ga1 P1 C7 C5 166.99(18) . . . . ?
Ga1 P1 C8 C9 -70.29(14) . . . . ?
Ga1 P1 C8 C13 104.01(16) . . . . ?
Ga1 P1 C17 C18 -18.72(18) . . . . ?
Ga1 P1 C17 C22 162.89(12) . . . . ?
Ga1 N1 C1 C2 -174.76(14) . . . . ?
Ga1 N1 C1 C7 -4.6(3) . . . . ?
Ga1 N1 C26 C27 -94.97(18) . . . . ?
Ga1 N1 C26 C31 82.31(19) . . . . ?
P1 C8 C9 C10 174.63(15) . . . . ?
P1 C8 C9 C14 -6.8(2) . . . . ?
P1 C8 C13 C12 -174.12(15) . . . . ?
P1 C8 C13 C16 6.0(3) . . . . ?
P1 C17 C18 C19 179.69(15) . . . . ?
P1 C17 C18 C23 -1.6(2) . . . . ?
P1 C17 C22 C21 -178.90(14) . . . . ?
P1 C17 C22 C25 3.3(3) . . . . ?
N1 C1 C2 C3 99.1(2) . . . . ?
N1 C1 C2 C6 -156.65(18) . . . . ?
N1 C1 C7 P1 -4.0(3) . . . . ?
N1 C1 C7 C5 -168.84(17) . . . . ?
N1 C26 C27 C28 176.88(18) . . . . ?
N1 C26 C27 C32 -2.6(3) . . . . ?
N1 C26 C31 C30 -177.00(17) . . . . ?
N1 C26 C31 C34 3.6(3) . . . . ?
C1 N1 C26 C27 71.8(2) . . . . ?
C1 N1 C26 C31 -110.9(2) . . . . ?
C1 C2 C3 C4 69.25(18) . . . . ?
C1 C2 C6 C5 -50.47(17) . . . . ?
C2 C1 C7 P1 167.62(13) . . . . ?
C2 C1 C7 C5 2.8(2) . . . . ?
C2 C3 C4 C5 -1.51(19) . . . . ?
C3 C2 C6 C5 57.15(17) . . . . ?
C3 C4 C5 C6 37.38(18) . . . . ?
C3 C4 C5 C7 -66.54(18) . . . . ?
C4 C5 C6 C2 -58.31(16) . . . . ?
C4 C5 C7 P1 -92.8(2) . . . . ?
C4 C5 C7 C1 68.55(19) . . . . ?
C6 C2 C3 C4 -35.11(18) . . . . ?
C6 C5 C7 P1 162.86(16) . . . . ?
C6 C5 C7 C1 -35.81(19) . . . . ?
C7 P1 C8 C9 -171.89(14) . . . . ?
C7 P1 C8 C13 2.4(2) . . . . ?
C7 P1 C17 C18 89.20(16) . . . . ?
C7 P1 C17 C22 -89.18(17) . . . . ?
C7 C1 C2 C3 -72.72(18) . . . . ?
C7 C1 C2 C6 31.54(19) . . . . ?
C7 C5 C6 C2 51.85(17) . . . . ?
C8 P1 C7 C1 116.13(15) . . . . ?
C8 P1 C7 C5 -84.1(2) . . . . ?
C8 P1 C17 C18 -146.22(14) . . . . ?
C8 P1 C17 C22 35.40(18) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C8 C13 C12 0.0(3) . . . . ?
C9 C8 C13 C16 -179.87(18) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C9 C10 C11 C15 -178.48(19) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C8 0.2(3) . . . . ?
C11 C12 C13 C16 -179.91(19) . . . . ?
C13 C8 C9 C10 -0.1(3) . . . . ?
C13 C8 C9 C14 178.47(19) . . . . ?
C14 C9 C10 C11 -178.61(19) . . . . ?
C15 C11 C12 C13 178.38(19) . . . . ?
C17 P1 C7 C1 -124.72(15) . . . . ?
C17 P1 C7 C5 35.0(2) . . . . ?
C17 P1 C8 C9 69.78(16) . . . . ?
C17 P1 C8 C13 -115.93(17) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C18 C17 C22 C21 2.8(3) . . . . ?
C18 C17 C22 C25 -175.08(18) . . . . ?
C18 C19 C20 C21 2.2(3) . . . . ?
C18 C19 C20 C24 -178.53(18) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C17 -1.3(3) . . . . ?
C20 C21 C22 C25 176.70(18) . . . . ?
C22 C17 C18 C19 -1.8(3) . . . . ?
C22 C17 C18 C23 176.85(18) . . . . ?
C23 C18 C19 C20 -179.39(18) . . . . ?
C24 C20 C21 C22 179.50(18) . . . . ?
C26 N1 C1 C2 19.2(3) . . . . ?
C26 N1 C1 C7 -170.67(17) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C26 C31 C30 0.3(3) . . . . ?
C27 C26 C31 C34 -179.08(19) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C27 C28 C29 C33 179.8(2) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C26 0.0(3) . . . . ?
C29 C30 C31 C34 179.3(2) . . . . ?
C31 C26 C27 C28 -0.4(3) . . . . ?
C31 C26 C27 C32 -179.88(19) . . . . ?
C32 C27 C28 C29 179.7(2) . . . . ?
C33 C29 C30 C31 -179.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.284
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# 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_mc24013_auto
_database_code_depnum_ccdc_archive 'CCDC 2433602'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H37 Ga N P, B C24 F20, 2(C6 H5 F)'
_chemical_formula_sum            'C60 H47 B F22 Ga N P'
_chemical_formula_weight         1311.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H94 B2 F44 Ga2 N2 P2'
_chemical_oxdiff_usercomment     '@ 100 K MAB319'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0973(13)
_cell_length_b                   23.9872(10)
_cell_length_c                   17.0383(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.108(9)
_cell_angle_gamma                90
_cell_volume                     5540.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6970
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.9460
_cell_measurement_theta_min      3.2640
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.91713
_exptl_absorpt_correction_T_min  0.91713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2652
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0284
0 1 0 0.0235
0 0 0 0.0395
0 0 0 0.0433
1 1 0 0.0106
-1 -1 0 0.0133
-1 2 0 0.0204
1 -2 0 0.0240
1 0 0 0.0318
2 2 -1 0.0330
-1 0 0 0.0301
-2 -2 1 0.0342

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.024
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0007 -0.9986 -0.0006 -0.0121 0.0249 -0.0578
0.0007 0.9986 0.0006 0.0121 -0.0249 0.0578
-0.0001 0.0020 -0.4999 -0.0376 0.0271 0.0196
0.0001 -0.0020 0.4999 0.0376 -0.0271 -0.0196
1.0038 0.9941 0.0007 0.1148 0.0245 0.0574
-1.0038 -0.9941 -0.0007 -0.1148 -0.0245 -0.0574
-1.0015 2.0017 0.0010 -0.0785 -0.0994 0.1159
1.0015 -2.0017 -0.0010 0.0785 0.0994 -0.1159
1.0029 -0.0026 -0.4997 0.0651 0.0766 0.0192
2.0071 1.9940 -1.4982 0.1168 0.1304 0.1736
-1.0029 0.0026 0.4997 -0.0651 -0.0766 -0.0192
-2.0071 -1.9940 1.4982 -0.1168 -0.1304 -0.1736

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25453
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.533
_diffrn_reflns_theta_min         3.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00  -8.00   0.50    1.00    --   40.06 -19.00 150.00   74
  2  ω     13.00  42.00   0.50    1.00    --  -43.56  19.00 150.00   58
  3  ω     11.00  42.00   0.50    1.00    --  -43.56  19.00 120.00   62
  4  ω     11.00  42.00   0.50    1.00    --  -43.56  19.00  90.00   62
  5  ω    -99.00 -11.00   0.50    1.00    --  -43.56 125.00-180.00  176
  6  ω     12.00  42.00   0.50    1.00    --  -43.56  19.00  60.00   60
  7  ω   -163.00-105.00   0.50    4.00    --  -91.57 -77.00-150.00  116
  8  ω    -65.00 -21.00   0.50    4.00    --  -91.57  77.00 150.00   88
  9  ω   -157.00 -66.00   0.50    4.00    --  -91.57 -30.00-120.00  182
 10  ω     31.00  74.00   0.50    4.00    --  102.22 -77.00 -60.00   86
 11  ω     27.00  53.00   0.50    4.00    --  102.22 -61.00   0.00   52
 12  ω     25.00  92.00   0.50    4.00    --  102.22 -95.00 120.00  134
 13  ω     26.00  52.00   0.50    4.00    --  102.22 -61.00-120.00   52
 14  ω     45.00  74.00   0.50    4.00    --  110.03 -77.00 -30.00   58
 15  ω     34.00  60.00   0.50    4.00    --  110.03-125.00-150.00   52
 16  ω     89.00 172.00   0.50    4.00    --  110.03  30.00-120.00  166
 17  ω     50.00  91.00   0.50    4.00    --  110.03 -95.00 -90.00   82
 18  ω     74.00 101.00   0.50    4.00    --  110.03-125.00-150.00   54
 19  ω    -39.00 -11.00   0.50    1.00    --   40.44 -38.00 -90.00   56
 20  ω    -38.00 -12.00   0.50    1.00    --   40.44 -19.00-180.00   52
 21  ω     -6.00  20.00   0.50    1.00    --   40.44 -38.00 -90.00   52
 22  ω    -18.00  25.00   0.50    1.00    --  -43.56  38.00  30.00   86
 23  ω     -5.00  38.00   0.50    1.00    --  -43.56  38.00 -60.00   86
 24  ω    -14.00  12.00   0.50    1.00    --  -43.56  38.00 -90.00   52
 25  ω     13.00  39.00   0.50    1.00    --  -43.56  19.00 -90.00   52
 26  ω     11.00  36.00   0.50    1.00    --  -43.56  19.00 -30.00   50
 27  ω     12.00  38.00   0.50    1.00    --  -43.56  19.00-180.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1024570000
_diffrn_orient_matrix_UB_12      0.0120219000
_diffrn_orient_matrix_UB_13      0.0753185000
_diffrn_orient_matrix_UB_21      0.0492187000
_diffrn_orient_matrix_UB_22      -0.0249859000
_diffrn_orient_matrix_UB_23      -0.0543437000
_diffrn_orient_matrix_UB_31      -0.0001092000
_diffrn_orient_matrix_UB_32      0.0578819000
_diffrn_orient_matrix_UB_33      -0.0390155000
_diffrn_oxdiff_digest_hkl        
;
43959035d1e478051d5c179610f289b85879a8
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8253
_reflns_number_total             10828
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.598
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10828
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1136
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1090P)²+28.6281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2778
_refine_ls_wR_factor_ref         0.2932
_refine_special_details          
'Data were measured on a rapidly decaying, split crystal.  Several test integrations were tested, including one which indexed the diffraction pattern as a split, three componenet twin.  The best, which assumes that the diffraction pattern is single, is presented here.  This results in higher than usual refinement residuals.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9908(6)
 0.0092(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 F86, C80, C85, C81, C83, C84, C82
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H73)=Sof(F5)=1-FVAR(1)
 Sof(H77)=Sof(F79)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8A,H8B), C3(H3A,H3B)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C74(H74), C75(H75), C78(H78), C76(H76), C73(H73),
 C77(H77), C85(H85), C81(H81), C83(H83), C84(H84), C82(H82)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.92619(7) 0.51608(4) 0.50329(5) 0.0345(3) Uani 1 1 d . . . . .
P19 P 0.86450(16) 0.56178(8) 0.59086(11) 0.0373(5) Uani 1 1 d . . . . .
F60 F 0.5578(4) 0.91240(18) 0.4860(2) 0.0428(11) Uani 1 1 d . . . . .
F65 F 0.6683(4) 0.90549(18) 0.6786(2) 0.0435(11) Uani 1 1 d . . . . .
F53 F 0.5235(4) 0.8668(2) 0.7374(3) 0.0511(12) Uani 1 1 d . . . . .
F61 F 0.3813(4) 0.80787(19) 0.6068(3) 0.0461(11) Uani 1 1 d . . . . .
F58 F 0.4098(4) 0.98296(18) 0.4195(3) 0.0492(12) Uani 1 1 d . . . . .
F68 F 0.5132(4) 0.80415(17) 0.4087(2) 0.0470(12) Uani 1 1 d . . . . .
F63 F 0.6925(4) 0.75111(18) 0.5162(3) 0.0455(11) Uani 1 1 d . . . . .
F70 F 0.4804(4) 0.69792(19) 0.6298(2) 0.0481(12) Uani 1 1 d . . . . .
F71 F 0.3774(4) 0.62376(19) 0.5117(3) 0.0492(12) Uani 1 1 d . . . . .
F66 F 0.8471(4) 0.9397(2) 0.7033(3) 0.0524(12) Uani 1 1 d . . . . .
F72 F 0.3349(4) 0.63718(19) 0.3404(3) 0.0514(12) Uani 1 1 d . . . . .
F55 F 0.6850(4) 0.71418(19) 0.6792(3) 0.0482(12) Uani 1 1 d . . . . .
F67 F 0.9491(4) 0.8811(2) 0.6325(3) 0.0573(13) Uani 1 1 d . . . . .
F59 F 0.2453(5) 0.9696(2) 0.4455(4) 0.0643(15) Uani 1 1 d . . . . .
F69 F 0.4021(5) 0.7291(2) 0.2904(3) 0.0594(15) Uani 1 1 d . . . . .
F54 F 0.5958(5) 0.8353(2) 0.9025(3) 0.0698(17) Uani 1 1 d . . . . .
F62 F 0.2340(4) 0.8803(2) 0.5398(4) 0.0625(14) Uani 1 1 d . . . . .
F64 F 0.8686(4) 0.7872(2) 0.5386(3) 0.0562(13) Uani 1 1 d . . . . .
F56 F 0.7596(5) 0.6846(2) 0.8463(3) 0.0677(16) Uani 1 1 d . . . . .
F57 F 0.7159(6) 0.7449(3) 0.9613(3) 0.085(2) Uani 1 1 d . . . . .
N9 N 0.8025(5) 0.5176(3) 0.4080(4) 0.0365(14) Uani 1 1 d . . . . .
C36 C 0.7271(7) 0.7984(3) 0.5628(4) 0.0421(19) Uani 1 1 d . . . . .
C33 C 0.4675(6) 0.7082(3) 0.5464(4) 0.0359(17) Uani 1 1 d . . . . .
C42 C 0.4802(6) 0.9023(3) 0.5039(4) 0.0394(18) Uani 1 1 d . . . . .
C31 C 0.3908(6) 0.6752(3) 0.3997(4) 0.0365(16) Uani 1 1 d . . . . .
C6 C 0.7314(6) 0.5458(3) 0.4233(5) 0.0392(17) Uani 1 1 d . . . . .
C35 C 0.6691(6) 0.8275(3) 0.5951(4) 0.0348(16) Uani 1 1 d . . . . .
C43 C 0.4034(7) 0.9398(3) 0.4680(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.7166(7) 0.8745(3) 0.6424(4) 0.0392(18) Uani 1 1 d . . . . .
C41 C 0.4791(6) 0.8574(3) 0.5546(4) 0.0372(18) Uani 1 1 d . . . . .
C46 C 0.3922(7) 0.8520(3) 0.5616(4) 0.0392(18) Uani 1 1 d . . . . .
C32 C 0.4112(7) 0.6684(3) 0.4869(5) 0.0396(18) Uani 1 1 d . . . . .
C10 C 0.7788(6) 0.4940(3) 0.3227(4) 0.0333(16) Uani 1 1 d . . . . .
C30 C 0.4255(7) 0.7207(3) 0.3758(4) 0.0404(18) Uani 1 1 d . . . . .
C28 C 0.5084(6) 0.7549(3) 0.5276(4) 0.0347(16) Uani 1 1 d . . . . .
C39 C 0.8077(7) 0.8934(3) 0.6556(4) 0.0419(19) Uani 1 1 d . . . . .
C15 C 0.7515(6) 0.4389(3) 0.3074(5) 0.0388(17) Uani 1 1 d . . . . .
C29 C 0.4816(6) 0.7597(3) 0.4372(4) 0.0358(16) Uani 1 1 d . . . . .
C48 C 0.5791(7) 0.8211(3) 0.7585(4) 0.046(2) Uani 1 1 d . . . . .
C11 C 0.7876(7) 0.5280(3) 0.2605(5) 0.0446(19) Uani 1 1 d . . . . .
C37 C 0.8178(7) 0.8161(3) 0.5737(5) 0.0417(18) Uani 1 1 d . . . . .
C38 C 0.8610(7) 0.8641(4) 0.6213(5) 0.0449(19) Uani 1 1 d . . . . .
C45 C 0.3165(7) 0.8877(4) 0.5290(5) 0.046(2) Uani 1 1 d . . . . .
C44 C 0.3201(7) 0.9335(3) 0.4794(5) 0.050(2) Uani 1 1 d . . . . .
C20 C 0.8579(7) 0.5166(4) 0.6766(5) 0.0458(19) Uani 1 1 d . . . . .
C5 C 0.6256(6) 0.5551(4) 0.3602(5) 0.048(2) Uani 1 1 d . . . . .
H5 H 0.607723 0.550451 0.296666 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6605(6) 0.7467(3) 0.7322(4) 0.0428(19) Uani 1 1 d . . . . .
C47 C 0.5990(6) 0.7911(3) 0.6971(4) 0.0381(17) Uani 1 1 d . . . . .
C22 C 0.9291(8) 0.6303(3) 0.6240(6) 0.053(2) Uani 1 1 d . . . . .
C14 C 0.7324(7) 0.4167(3) 0.2259(5) 0.049(2) Uani 1 1 d . . . . .
H14 H 0.712405 0.378857 0.213828 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7420(7) 0.4487(4) 0.1613(5) 0.049(2) Uani 1 1 d . . . . .
C51 C 0.7003(7) 0.7289(4) 0.8191(5) 0.051(2) Uani 1 1 d . . . . .
C49 C 0.6188(8) 0.8050(4) 0.8470(5) 0.056(3) Uani 1 1 d . . . . .
C50 C 0.6784(8) 0.7599(5) 0.8759(5) 0.061(3) Uani 1 1 d . . . . .
B34 B 0.5639(7) 0.8077(4) 0.5924(5) 0.0346(18) Uani 1 1 d . . . . .
C12 C 0.7683(8) 0.5032(4) 0.1796(5) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.773771 0.525517 0.135814 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7437(9) 0.4013(4) 0.3758(6) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.809536 0.395334 0.423718 0.086 Uiso 1 1 calc R U . . .
H17B H 0.715330 0.365373 0.349242 0.086 Uiso 1 1 calc R U . . .
H17C H 0.701238 0.418929 0.398623 0.086 Uiso 1 1 calc R U . . .
C16 C 0.8189(10) 0.5888(4) 0.2781(6) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.776226 0.608312 0.298975 0.101 Uiso 1 1 calc R U . . .
H16B H 0.812985 0.606331 0.224097 0.101 Uiso 1 1 calc R U . . .
H16C H 0.887494 0.590945 0.322708 0.101 Uiso 1 1 calc R U . . .
C7 C 0.7477(7) 0.5694(3) 0.5023(5) 0.0437(19) Uani 1 1 d . . . . .
C4 C 0.5672(8) 0.5223(4) 0.3958(7) 0.064(3) Uani 1 1 d . . . . .
H4A H 0.496994 0.521196 0.352578 0.077 Uiso 1 1 calc R U . . .
H4B H 0.592216 0.483594 0.408194 0.077 Uiso 1 1 calc R U . . .
C21 C 0.8169(9) 0.4615(4) 0.6300(5) 0.062(3) Uani 1 1 d . . . . .
H21A H 0.754205 0.468261 0.578552 0.093 Uiso 1 1 calc R U . . .
H21B H 0.806175 0.435961 0.669839 0.093 Uiso 1 1 calc R U . . .
H21C H 0.864086 0.444905 0.611549 0.093 Uiso 1 1 calc R U . . .
C26 C 0.9605(7) 0.5068(4) 0.7524(5) 0.057(2) Uani 1 1 d . . . . .
H26A H 1.007496 0.497962 0.728823 0.085 Uiso 1 1 calc R U . . .
H26B H 0.957303 0.475643 0.788242 0.085 Uiso 1 1 calc R U . . .
H26C H 0.982015 0.540526 0.788314 0.085 Uiso 1 1 calc R U . . .
C74 C 0.6329(9) 0.7228(4) 0.1674(7) 0.063(3) Uani 1 1 d . . . . .
H74 H 0.576211 0.711651 0.116485 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8724(10) 0.6694(4) 0.6560(7) 0.071(3) Uani 1 1 d . . . . .
H24A H 0.804550 0.673453 0.610552 0.107 Uiso 1 1 calc R U . . .
H24B H 0.904588 0.705994 0.669249 0.107 Uiso 1 1 calc R U . . .
H24C H 0.871585 0.653957 0.708967 0.107 Uiso 1 1 calc R U . . .
C2 C 0.6477(7) 0.5942(4) 0.4867(5) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.651430 0.623207 0.530201 0.063 Uiso 1 1 calc R U . . .
F86 F 0.0183(9) 0.8022(5) 0.4413(8) 0.156(4) Uani 1 1 d . . . . .
C75 C 0.7206(8) 0.7323(4) 0.1656(6) 0.058(3) Uani 1 1 d . . . . .
H75 H 0.723591 0.728953 0.111250 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7247(10) 0.4227(5) 0.0749(6) 0.074(3) Uani 1 1 d . . . . .
H18A H 0.687221 0.388066 0.066466 0.111 Uiso 1 1 calc R U . . .
H18B H 0.788332 0.414536 0.074892 0.111 Uiso 1 1 calc R U . . .
H18C H 0.687448 0.448683 0.027322 0.111 Uiso 1 1 calc R U . . .
C27 C 0.7873(8) 0.5427(5) 0.7103(6) 0.063(3) Uani 1 1 d . . . . .
H27A H 0.816230 0.577219 0.742014 0.094 Uiso 1 1 calc R U . . .
H27B H 0.777153 0.516390 0.749609 0.094 Uiso 1 1 calc R U . . .
H27C H 0.723840 0.551004 0.660645 0.094 Uiso 1 1 calc R U . . .
C8 C 0.6113(9) 0.6163(5) 0.3923(9) 0.083(4) Uani 1 1 d . . . . .
H8A H 0.655041 0.644937 0.386097 0.099 Uiso 1 1 calc R U . . .
H8B H 0.541946 0.629135 0.365818 0.099 Uiso 1 1 calc R U . . .
C78 C 0.7082(13) 0.7457(4) 0.3197(7) 0.083(4) Uani 1 1 d . . . . .
H78 H 0.702501 0.751894 0.372368 0.099 Uiso 1 1 calc R U . . .
C76 C 0.8049(10) 0.7466(5) 0.2379(7) 0.074(3) Uani 1 1 d . . . . .
H76 H 0.865465 0.751896 0.234444 0.089 Uiso 1 1 calc R U . . .
C25 C 1.0338(9) 0.6223(4) 0.6929(9) 0.089(4) Uani 1 1 d . . . . .
H25A H 1.033220 0.609607 0.747316 0.133 Uiso 1 1 calc R U . . .
H25B H 1.069413 0.657768 0.703158 0.133 Uiso 1 1 calc R U . . .
H25C H 1.066635 0.594383 0.672849 0.133 Uiso 1 1 calc R U . . .
C73 C 0.6295(11) 0.7298(5) 0.2464(9) 0.078(4) Uani 1 1 d . . . . .
H73 H 0.568934 0.723199 0.249162 0.094 Uiso 0.34(2) 1 calc R U P A 2
C77 C 0.7991(11) 0.7530(5) 0.3165(7) 0.079(4) Uani 1 1 d . . . . .
H77 H 0.856496 0.762262 0.368109 0.094 Uiso 0.66(2) 1 calc R U P A 1
F79 F 0.5392(9) 0.7223(5) 0.2448(7) 0.093(5) Uani 0.66(2) 1 d . . P A 1
C3 C 0.5770(9) 0.5490(5) 0.4753(7) 0.068(3) Uani 1 1 d . . . . .
H3A H 0.603208 0.522821 0.525227 0.082 Uiso 1 1 calc R U . . .
H3B H 0.513028 0.563997 0.468664 0.082 Uiso 1 1 calc R U . . .
C23 C 0.9242(10) 0.6538(4) 0.5378(7) 0.074(3) Uani 1 1 d . . . . .
H23A H 0.952656 0.626773 0.512288 0.111 Uiso 1 1 calc R U . . .
H23B H 0.961486 0.688768 0.549716 0.111 Uiso 1 1 calc R U . . .
H23C H 0.855221 0.660890 0.496763 0.111 Uiso 1 1 calc R U . . .
C80 C 0.0185(10) 0.8544(7) 0.4065(8) 0.096(4) Uani 1 1 d . . . . .
C85 C 0.0162(11) 0.8548(7) 0.3234(8) 0.095(4) Uani 1 1 d . . . . .
H85 H 0.013270 0.821304 0.292732 0.113 Uiso 1 1 calc R U . . .
C81 C 0.0190(12) 0.9004(9) 0.4547(9) 0.114(5) Uani 1 1 d . . . . .
H81 H 0.017561 0.896684 0.509671 0.137 Uiso 1 1 calc R U . . .
C83 C 0.0214(13) 0.9540(9) 0.3332(14) 0.125(5) Uani 1 1 d . . . . .
H83 H 0.023215 0.988657 0.306876 0.150 Uiso 1 1 calc R U . . .
C84 C 0.0184(15) 0.9048(9) 0.2893(12) 0.129(6) Uani 1 1 d . . . . .
H84 H 0.017924 0.906667 0.233449 0.155 Uiso 1 1 calc R U . . .
C82 C 0.0218(12) 0.9538(9) 0.4193(13) 0.128(5) Uani 1 1 d . . . . .
H82 H 0.023783 0.987264 0.449831 0.154 Uiso 1 1 calc R U . . .
F5 F 0.903(3) 0.768(2) 0.378(2) 0.20(2) Uani 0.34(2) 1 d . . 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 Ga1 2.4074(19) 3_766 ?
Ga1 P19 2.3491(19) . ?
Ga1 N9 1.859(6) . ?
P19 C20 1.857(8) . ?
P19 C22 1.867(9) . ?
P19 C7 1.755(9) . ?
F60 C42 1.356(10) . ?
F65 C40 1.364(9) . ?
F53 C48 1.331(10) . ?
F61 C46 1.360(9) . ?
F58 C43 1.355(9) . ?
F68 C29 1.342(8) . ?
F63 C36 1.351(9) . ?
F70 C33 1.369(7) . ?
F71 C32 1.334(8) . ?
F66 C39 1.350(9) . ?
F72 C31 1.347(8) . ?
F55 C52 1.362(9) . ?
F67 C38 1.323(10) . ?
F59 C44 1.336(10) . ?
F69 C30 1.352(7) . ?
F54 C49 1.354(10) . ?
F62 C45 1.349(10) . ?
F64 C37 1.354(9) . ?
F56 C51 1.334(11) . ?
F57 C50 1.357(8) . ?
N9 C6 1.387(10) . ?
N9 C10 1.451(8) . ?
C36 C35 1.407(11) . ?
C36 C37 1.367(12) . ?
C33 C32 1.380(11) . ?
C33 C28 1.382(10) . ?
C42 C43 1.380(12) . ?
C42 C41 1.386(10) . ?
C31 C32 1.387(9) . ?
C31 C30 1.349(11) . ?
C6 C5 1.499(12) . ?
C6 C7 1.379(10) . ?
C35 C40 1.388(11) . ?
C35 B34 1.639(12) . ?
C43 C44 1.362(13) . ?
C40 C39 1.370(12) . ?
C41 C46 1.375(12) . ?
C41 B34 1.657(12) . ?
C46 C45 1.338(12) . ?
C10 C15 1.374(11) . ?
C10 C11 1.390(10) . ?
C30 C29 1.381(11) . ?
C28 C29 1.416(9) . ?
C28 B34 1.646(11) . ?
C39 C38 1.377(12) . ?
C15 C14 1.394(10) . ?
C15 C17 1.518(10) . ?
C48 C47 1.408(10) . ?
C48 C49 1.409(10) . ?
C11 C12 1.409(11) . ?
C11 C16 1.522(12) . ?
C37 C38 1.394(12) . ?
C45 C44 1.402(13) . ?
C20 C21 1.526(12) . ?
C20 C26 1.535(13) . ?
C20 C27 1.548(13) . ?
C5 H5 1.0000 . ?
C5 C4 1.493(13) . ?
C5 C8 1.614(16) . ?
C52 C47 1.364(12) . ?
C52 C51 1.397(10) . ?
C47 B34 1.670(9) . ?
C22 C24 1.524(13) . ?
C22 C25 1.510(16) . ?
C22 C23 1.543(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.401(11) . ?
C13 C12 1.362(12) . ?
C13 C18 1.513(10) . ?
C51 C50 1.371(14) . ?
C49 C50 1.353(15) . ?
C12 H12 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C7 C2 1.533(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.446(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C75 1.358(15) . ?
C74 C73 1.379(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C8 1.546(14) . ?
C2 C3 1.472(15) . ?
F86 C80 1.386(19) . ?
C75 H75 0.9500 . ?
C75 C76 1.370(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C78 H78 0.9500 . ?
C78 C73 1.345(19) . ?
C78 C77 1.409(19) . ?
C76 H76 0.9500 . ?
C76 C77 1.388(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C73 H73 0.9500 . ?
C73 F79 1.365(17) . ?
C77 H77 0.9500 . ?
C77 F5 1.50(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C80 C85 1.401(18) . ?
C80 C81 1.37(2) . ?
C85 H85 0.9500 . ?
C85 C84 1.34(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.42(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.39(3) . ?
C83 C82 1.46(3) . ?
C84 H84 0.9500 . ?
C82 H82 0.9500 . ?

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
P19 Ga1 Ga1 144.40(8) . 3_766 ?
N9 Ga1 Ga1 124.09(18) . 3_766 ?
N9 Ga1 P19 91.08(19) . . ?
C20 P19 Ga1 113.6(3) . . ?
C20 P19 C22 118.5(4) . . ?
C22 P19 Ga1 107.6(3) . . ?
C7 P19 Ga1 91.8(2) . . ?
C7 P19 C20 110.9(4) . . ?
C7 P19 C22 111.2(4) . . ?
C6 N9 Ga1 114.1(5) . . ?
C6 N9 C10 120.6(6) . . ?
C10 N9 Ga1 125.2(5) . . ?
F63 C36 C35 120.0(7) . . ?
F63 C36 C37 116.5(7) . . ?
C37 C36 C35 123.5(7) . . ?
F70 C33 C32 113.5(6) . . ?
F70 C33 C28 120.8(6) . . ?
C32 C33 C28 125.7(6) . . ?
F60 C42 C43 115.1(7) . . ?
F60 C42 C41 121.8(7) . . ?
C43 C42 C41 123.0(8) . . ?
F72 C31 C32 119.6(7) . . ?
F72 C31 C30 121.3(6) . . ?
C30 C31 C32 119.1(7) . . ?
N9 C6 C5 127.3(7) . . ?
C7 C6 N9 124.3(7) . . ?
C7 C6 C5 108.3(7) . . ?
C36 C35 B34 127.4(7) . . ?
C40 C35 C36 112.2(7) . . ?
C40 C35 B34 119.9(7) . . ?
F58 C43 C42 119.7(8) . . ?
F58 C43 C44 119.3(8) . . ?
C44 C43 C42 120.9(8) . . ?
F65 C40 C35 117.6(7) . . ?
F65 C40 C39 116.3(7) . . ?
C39 C40 C35 126.1(7) . . ?
C42 C41 B34 125.6(7) . . ?
C46 C41 C42 113.6(7) . . ?
C46 C41 B34 120.1(6) . . ?
F61 C46 C41 118.7(7) . . ?
C45 C46 F61 116.1(8) . . ?
C45 C46 C41 125.2(7) . . ?
F71 C32 C33 121.4(6) . . ?
F71 C32 C31 119.9(7) . . ?
C33 C32 C31 118.7(7) . . ?
C15 C10 N9 119.1(6) . . ?
C15 C10 C11 122.8(6) . . ?
C11 C10 N9 118.1(7) . . ?
F69 C30 C29 119.8(7) . . ?
C31 C30 F69 119.6(7) . . ?
C31 C30 C29 120.7(6) . . ?
C33 C28 C29 112.1(6) . . ?
C33 C28 B34 128.0(6) . . ?
C29 C28 B34 118.9(6) . . ?
F66 C39 C40 121.1(7) . . ?
F66 C39 C38 119.4(8) . . ?
C40 C39 C38 119.5(7) . . ?
C10 C15 C14 118.0(7) . . ?
C10 C15 C17 122.9(6) . . ?
C14 C15 C17 119.1(7) . . ?
F68 C29 C30 117.5(6) . . ?
F68 C29 C28 118.8(6) . . ?
C30 C29 C28 123.7(7) . . ?
F53 C48 C47 122.4(6) . . ?
F53 C48 C49 115.9(7) . . ?
C47 C48 C49 121.7(9) . . ?
C10 C11 C12 116.8(7) . . ?
C10 C11 C16 122.5(7) . . ?
C12 C11 C16 120.7(7) . . ?
F64 C37 C36 120.6(7) . . ?
F64 C37 C38 118.0(8) . . ?
C36 C37 C38 121.3(8) . . ?
F67 C38 C39 121.3(8) . . ?
F67 C38 C37 121.4(8) . . ?
C39 C38 C37 117.3(8) . . ?
F62 C45 C44 117.9(8) . . ?
C46 C45 F62 122.0(8) . . ?
C46 C45 C44 120.0(8) . . ?
F59 C44 C43 121.7(8) . . ?
F59 C44 C45 121.3(9) . . ?
C43 C44 C45 117.1(8) . . ?
C21 C20 P19 104.2(5) . . ?
C21 C20 C26 109.4(8) . . ?
C21 C20 C27 110.8(8) . . ?
C26 C20 P19 111.6(6) . . ?
C26 C20 C27 110.8(7) . . ?
C27 C20 P19 109.9(6) . . ?
C6 C5 H5 117.1 . . ?
C6 C5 C8 98.7(7) . . ?
C4 C5 C6 105.3(7) . . ?
C4 C5 H5 117.1 . . ?
C4 C5 C8 98.7(7) . . ?
C8 C5 H5 117.1 . . ?
F55 C52 C47 119.2(6) . . ?
F55 C52 C51 114.3(8) . . ?
C47 C52 C51 126.5(8) . . ?
C48 C47 B34 126.9(7) . . ?
C52 C47 C48 113.5(7) . . ?
C52 C47 B34 119.3(6) . . ?
C24 C22 P19 110.5(7) . . ?
C24 C22 C23 108.5(8) . . ?
C25 C22 P19 110.6(7) . . ?
C25 C22 C24 111.1(9) . . ?
C25 C22 C23 112.4(10) . . ?
C23 C22 P19 103.6(6) . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.7(7) . . ?
C13 C14 H14 119.1 . . ?
C14 C13 C18 120.4(8) . . ?
C12 C13 C14 117.9(7) . . ?
C12 C13 C18 121.7(8) . . ?
F56 C51 C52 121.5(8) . . ?
F56 C51 C50 121.3(7) . . ?
C50 C51 C52 117.2(9) . . ?
F54 C49 C48 118.7(9) . . ?
C50 C49 F54 120.6(7) . . ?
C50 C49 C48 120.7(8) . . ?
F57 C50 C51 119.8(10) . . ?
C49 C50 F57 119.9(9) . . ?
C49 C50 C51 120.3(7) . . ?
C35 B34 C41 112.1(6) . . ?
C35 B34 C28 116.3(6) . . ?
C35 B34 C47 101.0(6) . . ?
C41 B34 C47 114.4(6) . . ?
C28 B34 C41 102.4(6) . . ?
C28 B34 C47 111.2(6) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 C11 122.8(7) . . ?
C13 C12 H12 118.6 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C7 P19 118.4(6) . . ?
C6 C7 C2 104.6(7) . . ?
C2 C7 P19 136.9(6) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 C5 108.2(10) . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C75 C74 H74 121.4 . . ?
C75 C74 C73 117.2(11) . . ?
C73 C74 H74 121.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C2 H2 114.3 . . ?
C7 C2 C8 100.7(7) . . ?
C8 C2 H2 114.3 . . ?
C3 C2 C7 109.7(8) . . ?
C3 C2 H2 114.3 . . ?
C3 C2 C8 102.1(8) . . ?
C74 C75 H75 118.3 . . ?
C74 C75 C76 123.5(9) . . ?
C76 C75 H75 118.3 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C8 H8A 113.6 . . ?
C5 C8 H8B 113.6 . . ?
C2 C8 C5 90.1(6) . . ?
C2 C8 H8A 113.6 . . ?
C2 C8 H8B 113.6 . . ?
H8A C8 H8B 110.9 . . ?
C73 C78 H78 120.8 . . ?
C73 C78 C77 118.4(9) . . ?
C77 C78 H78 120.8 . . ?
C75 C76 H76 121.1 . . ?
C75 C76 C77 117.9(12) . . ?
C77 C76 H76 121.1 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C74 C73 H73 118.5 . . ?
C78 C73 C74 123.0(12) . . ?
C78 C73 H73 118.5 . . ?
C78 C73 F79 121.5(11) . . ?
F79 C73 C74 115.5(14) . . ?
C78 C77 H77 120.0 . . ?
C78 C77 F5 138.1(19) . . ?
C76 C77 C78 120.0(11) . . ?
C76 C77 H77 120.0 . . ?
C76 C77 F5 102(2) . . ?
C4 C3 C2 102.7(8) . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F86 C80 C85 115.8(15) . . ?
C81 C80 F86 118.1(13) . . ?
C81 C80 C85 126.1(16) . . ?
C80 C85 H85 121.6 . . ?
C84 C85 C80 116.8(17) . . ?
C84 C85 H85 121.6 . . ?
C80 C81 H81 121.2 . . ?
C80 C81 C82 117.6(16) . . ?
C82 C81 H81 121.2 . . ?
C84 C83 H83 119.3 . . ?
C84 C83 C82 121.4(19) . . ?
C82 C83 H83 119.3 . . ?
C85 C84 C83 121.9(18) . . ?
C85 C84 H84 119.0 . . ?
C83 C84 H84 119.0 . . ?
C81 C82 C83 116.1(19) . . ?
C81 C82 H82 121.9 . . ?
C83 C82 H82 121.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 Ga1 N9 C6 -170.2(4) 3_766 . . . ?
Ga1 Ga1 N9 C10 7.5(7) 3_766 . . . ?
Ga1 P19 C20 C21 -43.0(7) . . . . ?
Ga1 P19 C20 C26 75.0(6) . . . . ?
Ga1 P19 C20 C27 -161.7(5) . . . . ?
Ga1 P19 C22 C24 162.4(6) . . . . ?
Ga1 P19 C22 C25 -74.1(8) . . . . ?
Ga1 P19 C22 C23 46.5(8) . . . . ?
Ga1 P19 C7 C6 4.0(7) . . . . ?
Ga1 P19 C7 C2 179.6(9) . . . . ?
Ga1 N9 C6 C5 179.2(7) . . . . ?
Ga1 N9 C6 C7 -2.2(10) . . . . ?
Ga1 N9 C10 C15 87.5(8) . . . . ?
Ga1 N9 C10 C11 -90.7(8) . . . . ?
P19 Ga1 N9 C6 3.9(5) . . . . ?
P19 Ga1 N9 C10 -178.4(6) . . . . ?
P19 C7 C2 C8 146.1(9) . . . . ?
P19 C7 C2 C3 -106.8(10) . . . . ?
F60 C42 C43 F58 -0.4(9) . . . . ?
F60 C42 C43 C44 178.5(6) . . . . ?
F60 C42 C41 C46 -176.5(6) . . . . ?
F60 C42 C41 B34 -5.8(10) . . . . ?
F65 C40 C39 F66 1.1(10) . . . . ?
F65 C40 C39 C38 179.8(6) . . . . ?
F53 C48 C47 C52 177.7(7) . . . . ?
F53 C48 C47 B34 3.3(13) . . . . ?
F53 C48 C49 F54 1.9(13) . . . . ?
F53 C48 C49 C50 -178.3(9) . . . . ?
F61 C46 C45 F62 -0.5(10) . . . . ?
F61 C46 C45 C44 -178.2(6) . . . . ?
F58 C43 C44 F59 -1.4(11) . . . . ?
F58 C43 C44 C45 179.0(6) . . . . ?
F63 C36 C35 C40 179.2(6) . . . . ?
F63 C36 C35 B34 7.1(10) . . . . ?
F63 C36 C37 F64 0.3(10) . . . . ?
F63 C36 C37 C38 -179.4(6) . . . . ?
F70 C33 C32 F71 -2.4(12) . . . . ?
F70 C33 C32 C31 178.3(7) . . . . ?
F70 C33 C28 C29 -176.4(7) . . . . ?
F70 C33 C28 B34 -8.2(13) . . . . ?
F66 C39 C38 F67 -1.4(10) . . . . ?
F66 C39 C38 C37 179.0(6) . . . . ?
F72 C31 C32 F71 1.5(12) . . . . ?
F72 C31 C32 C33 -179.2(7) . . . . ?
F72 C31 C30 F69 1.5(13) . . . . ?
F72 C31 C30 C29 179.1(8) . . . . ?
F55 C52 C47 C48 179.7(7) . . . . ?
F55 C52 C47 B34 -5.5(11) . . . . ?
F55 C52 C51 F56 2.0(12) . . . . ?
F55 C52 C51 C50 -180.0(8) . . . . ?
F69 C30 C29 F68 -2.0(12) . . . . ?
F69 C30 C29 C28 179.1(8) . . . . ?
F54 C49 C50 F57 -0.2(15) . . . . ?
F54 C49 C50 C51 179.1(9) . . . . ?
F62 C45 C44 F59 1.5(11) . . . . ?
F62 C45 C44 C43 -178.9(7) . . . . ?
F64 C37 C38 F67 -0.3(10) . . . . ?
F64 C37 C38 C39 179.3(6) . . . . ?
F56 C51 C50 F57 -1.3(15) . . . . ?
F56 C51 C50 C49 179.4(9) . . . . ?
N9 C6 C5 C4 113.3(9) . . . . ?
N9 C6 C5 C8 -145.2(8) . . . . ?
N9 C6 C7 P19 -2.1(11) . . . . ?
N9 C6 C7 C2 -179.0(7) . . . . ?
N9 C10 C15 C14 -177.9(8) . . . . ?
N9 C10 C15 C17 0.6(13) . . . . ?
N9 C10 C11 C12 177.4(8) . . . . ?
N9 C10 C11 C16 -1.2(13) . . . . ?
C36 C35 C40 F65 -178.6(6) . . . . ?
C36 C35 C40 C39 2.1(10) . . . . ?
C36 C35 B34 C41 -131.1(7) . . . . ?
C36 C35 B34 C28 -13.7(10) . . . . ?
C36 C35 B34 C47 106.7(7) . . . . ?
C36 C37 C38 F67 179.4(7) . . . . ?
C36 C37 C38 C39 -1.0(11) . . . . ?
C33 C28 C29 F68 177.8(7) . . . . ?
C33 C28 C29 C30 -3.3(12) . . . . ?
C33 C28 B34 C35 133.0(8) . . . . ?
C33 C28 B34 C41 -104.4(9) . . . . ?
C33 C28 B34 C47 18.2(12) . . . . ?
C42 C43 C44 F59 179.7(7) . . . . ?
C42 C43 C44 C45 0.1(11) . . . . ?
C42 C41 C46 F61 177.2(6) . . . . ?
C42 C41 C46 C45 -4.6(10) . . . . ?
C42 C41 B34 C35 21.0(9) . . . . ?
C42 C41 B34 C28 -104.3(8) . . . . ?
C42 C41 B34 C47 135.2(7) . . . . ?
C31 C30 C29 F68 -179.6(8) . . . . ?
C31 C30 C29 C28 1.5(13) . . . . ?
C6 N9 C10 C15 -94.9(9) . . . . ?
C6 N9 C10 C11 86.9(9) . . . . ?
C6 C5 C4 C3 69.2(9) . . . . ?
C6 C5 C8 C2 -54.4(8) . . . . ?
C6 C7 C2 C8 -38.0(10) . . . . ?
C6 C7 C2 C3 69.2(9) . . . . ?
C35 C36 C37 F64 -177.8(6) . . . . ?
C35 C36 C37 C38 2.5(11) . . . . ?
C35 C40 C39 F66 -179.7(6) . . . . ?
C35 C40 C39 C38 -1.0(11) . . . . ?
C43 C42 C41 C46 3.6(10) . . . . ?
C43 C42 C41 B34 174.3(6) . . . . ?
C40 C35 B34 C41 57.4(8) . . . . ?
C40 C35 B34 C28 174.7(6) . . . . ?
C40 C35 B34 C47 -64.9(8) . . . . ?
C40 C39 C38 F67 179.8(6) . . . . ?
C40 C39 C38 C37 0.3(10) . . . . ?
C41 C42 C43 F58 179.5(6) . . . . ?
C41 C42 C43 C44 -1.6(11) . . . . ?
C41 C46 C45 F62 -178.7(7) . . . . ?
C41 C46 C45 C44 3.5(12) . . . . ?
C46 C41 B34 C35 -168.8(6) . . . . ?
C46 C41 B34 C28 65.8(7) . . . . ?
C46 C41 B34 C47 -54.6(9) . . . . ?
C46 C45 C44 F59 179.4(7) . . . . ?
C46 C45 C44 C43 -1.0(11) . . . . ?
C32 C33 C28 C29 3.4(12) . . . . ?
C32 C33 C28 B34 171.5(8) . . . . ?
C32 C31 C30 F69 -176.9(8) . . . . ?
C32 C31 C30 C29 0.8(13) . . . . ?
C10 N9 C6 C5 1.3(12) . . . . ?
C10 N9 C6 C7 180.0(7) . . . . ?
C10 C15 C14 C13 1.0(14) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C30 C31 C32 F71 179.9(8) . . . . ?
C30 C31 C32 C33 -0.8(13) . . . . ?
C28 C33 C32 F71 177.8(8) . . . . ?
C28 C33 C32 C31 -1.5(13) . . . . ?
C15 C10 C11 C12 -0.8(13) . . . . ?
C15 C10 C11 C16 -179.4(9) . . . . ?
C15 C14 C13 C12 -1.7(15) . . . . ?
C15 C14 C13 C18 177.5(10) . . . . ?
C29 C28 B34 C35 -59.6(9) . . . . ?
C29 C28 B34 C41 63.0(8) . . . . ?
C29 C28 B34 C47 -174.3(7) . . . . ?
C48 C47 B34 C35 107.6(9) . . . . ?
C48 C47 B34 C41 -12.9(11) . . . . ?
C48 C47 B34 C28 -128.4(9) . . . . ?
C48 C49 C50 F57 -179.9(9) . . . . ?
C48 C49 C50 C51 -0.6(15) . . . . ?
C11 C10 C15 C14 0.3(13) . . . . ?
C11 C10 C15 C17 178.8(9) . . . . ?
C37 C36 C35 C40 -2.8(10) . . . . ?
C37 C36 C35 B34 -174.9(7) . . . . ?
C20 P19 C22 C24 -66.9(8) . . . . ?
C20 P19 C22 C25 56.5(9) . . . . ?
C20 P19 C22 C23 177.1(7) . . . . ?
C20 P19 C7 C6 -112.2(7) . . . . ?
C20 P19 C7 C2 63.4(10) . . . . ?
C5 C6 C7 P19 176.8(6) . . . . ?
C5 C6 C7 C2 -0.1(9) . . . . ?
C5 C4 C3 C2 -4.3(10) . . . . ?
C52 C47 B34 C35 -66.4(8) . . . . ?
C52 C47 B34 C41 173.0(7) . . . . ?
C52 C47 B34 C28 57.6(10) . . . . ?
C52 C51 C50 F57 -179.3(8) . . . . ?
C52 C51 C50 C49 1.4(15) . . . . ?
C47 C48 C49 F54 -179.2(8) . . . . ?
C47 C48 C49 C50 0.5(15) . . . . ?
C47 C52 C51 F56 179.7(8) . . . . ?
C47 C52 C51 C50 -2.2(14) . . . . ?
C22 P19 C20 C21 -170.8(7) . . . . ?
C22 P19 C20 C26 -52.8(8) . . . . ?
C22 P19 C20 C27 70.4(8) . . . . ?
C22 P19 C7 C6 113.7(7) . . . . ?
C22 P19 C7 C2 -70.7(10) . . . . ?
C14 C13 C12 C11 1.2(16) . . . . ?
C51 C52 C47 C48 2.0(13) . . . . ?
C51 C52 C47 B34 176.8(8) . . . . ?
C49 C48 C47 C52 -1.1(12) . . . . ?
C49 C48 C47 B34 -175.4(8) . . . . ?
B34 C35 C40 F65 -5.9(9) . . . . ?
B34 C35 C40 C39 174.9(7) . . . . ?
B34 C41 C46 F61 5.9(9) . . . . ?
B34 C41 C46 C45 -175.9(7) . . . . ?
B34 C28 C29 F68 8.4(11) . . . . ?
B34 C28 C29 C30 -172.6(8) . . . . ?
C17 C15 C14 C13 -177.6(9) . . . . ?
C16 C11 C12 C13 178.7(10) . . . . ?
C7 P19 C20 C21 58.8(7) . . . . ?
C7 P19 C20 C26 176.8(6) . . . . ?
C7 P19 C20 C27 -60.0(7) . . . . ?
C7 P19 C22 C24 63.3(7) . . . . ?
C7 P19 C22 C25 -173.3(8) . . . . ?
C7 P19 C22 C23 -52.6(8) . . . . ?
C7 C6 C5 C4 -65.5(9) . . . . ?
C7 C6 C5 C8 36.0(9) . . . . ?
C7 C2 C8 C5 55.1(8) . . . . ?
C7 C2 C3 C4 -64.4(9) . . . . ?
C4 C5 C8 C2 52.7(8) . . . . ?
C74 C75 C76 C77 -1.8(17) . . . . ?
F86 C80 C85 C84 -178.7(15) . . . . ?
F86 C80 C81 C82 178.4(14) . . . . ?
C75 C74 C73 C78 0.3(16) . . . . ?
C75 C74 C73 F79 177.2(10) . . . . ?
C75 C76 C77 C78 -1.0(17) . . . . ?
C75 C76 C77 F5 180(2) . . . . ?
C18 C13 C12 C11 -178.1(10) . . . . ?
C8 C5 C4 C3 -32.4(10) . . . . ?
C8 C2 C3 C4 41.7(10) . . . . ?
C73 C74 C75 C76 2.2(16) . . . . ?
C73 C78 C77 C76 3.3(17) . . . . ?
C73 C78 C77 F5 -178(3) . . . . ?
C77 C78 C73 C74 -3.0(17) . . . . ?
C77 C78 C73 F79 -179.7(11) . . . . ?
C3 C2 C8 C5 -58.0(8) . . . . ?
C80 C85 C84 C83 -1(3) . . . . ?
C80 C81 C82 C83 1(2) . . . . ?
C85 C80 C81 C82 -3(3) . . . . ?
C81 C80 C85 C84 3(3) . . . . ?
C84 C83 C82 C81 0(3) . . . . ?
C82 C83 C84 C85 0(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 1000'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.655
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9908(6)
2 0.0092(6)

_vrf_PLAT341_mc24013_auto        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01505 Ang.  
RESPONSE: Data collection from split crystal, see _refine_special_details.
;
####################################################################### 
# 
# 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_rjs355
_database_code_depnum_ccdc_archive 'CCDC 2384334'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H41 B F15 Ga N P'
_chemical_formula_sum            'C52 H41 B F15 Ga N P'
_chemical_formula_weight         1076.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ga B F'
_chemical_oxdiff_usercomment     'LmesmesGa-BCF, 120K, 100%, moderate'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   14.3929(5)
_cell_length_b                   14.7735(5)
_cell_length_c                   21.6915(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.238(3)
_cell_angle_gamma                90
_cell_volume                     4608.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10378
_cell_measurement_temperature    120.01(11)
_cell_measurement_theta_max      28.0450
_cell_measurement_theta_min      3.7610
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.821
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 20 7 0.1555
7 17 -16 0.1534
4 0 -30 0.1216
-5 -20 -2 0.1165
-7 -15 20 0.0881
-4 -1 30 0.0705
-4 20 -4 0.1782
-17 5 -14 0.1065
-14 -12 -11 0.1282
17 -1 14 0.0553
12 -15 11 0.0661
-17 3 16 0.0738
18 -2 -16 0.0526
15 -9 -17 0.0721

_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.1920 19.8003 6.8741 0.1184 0.0483 0.9918
6.5755 16.7075 -15.7324 -0.5592 -0.2326 0.7957
4.1535 -0.3845 -30.1475 -0.9210 -0.3819 -0.0766
-5.0383 -20.1467 -1.5166 0.0472 0.0204 -0.9987
-6.5981 -14.5571 19.8662 0.6758 0.2808 -0.6815
-4.4909 -0.9744 30.0280 0.9237 0.3831 0.0092
-3.7963 20.2601 -4.0050 0.0382 -0.4755 0.8789
-16.8798 5.2402 -14.1025 0.0789 -0.9968 -0.0090
-14.2108 -12.4337 -11.1369 0.0484 -0.6173 -0.7852
17.4812 -0.9434 14.4091 -0.0769 0.9733 0.2163
12.3395 -14.5508 10.7774 -0.0691 0.8699 -0.4883
-17.3280 3.0035 16.2927 0.9027 -0.4301 -0.0088
17.5863 -1.7418 -16.0596 -0.9005 0.4291 0.0711
15.1690 -8.8223 -16.5189 -0.8648 0.4118 -0.2873

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42048
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.270
_diffrn_reflns_theta_min         3.256
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  56.00   1.00   22.50    --  -16.31  20.00-175.00  109
  2  ω    -79.00 -34.00   1.00   22.50    --  -16.31 -20.00  16.00   45
  3  ω     65.00  90.00   1.00   22.50    --   18.03  20.00-175.00   25
  4  ω    -24.00   1.00   1.00   22.50    --   18.03 -20.00  16.00   25
  5  ω    -87.00 -40.00   1.00   22.50    --  -16.31-178.00-180.00   47
  6  ω    -67.00 -42.00   1.00   22.50    --  -16.31-178.00-120.00   25
  7  ω    -13.00  18.00   1.00   22.50    --  -16.31  77.00  30.00   31
  8  ω    -38.00  39.00   1.00   22.50    --  -16.31  77.00  60.00   77
  9  ω     -6.00  39.00   1.00   22.50    --   18.03  77.00-120.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction XCalibur'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0264337000
_diffrn_orient_matrix_UB_12      0.0022439000
_diffrn_orient_matrix_UB_13      0.0268801000
_diffrn_orient_matrix_UB_21      0.0399063000
_diffrn_orient_matrix_UB_22      -0.0123711000
_diffrn_orient_matrix_UB_23      0.0183235000
_diffrn_orient_matrix_UB_31      0.0119107000
_diffrn_orient_matrix_UB_32      0.0463214000
_diffrn_orient_matrix_UB_33      0.0035911000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8101
_reflns_number_total             10782
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10782
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0504
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²+4.5933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          
'Disorder was modelled based on peaks in a difference map and refined using distance similarity and displacement ellipsoid similarity restraints.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C5 \\sim C5A-C1
 with sigma of 0.02
 C4A-C3A \\sim C4-C3
 with sigma of 0.02
 C1A-C2A \\sim C2-C1
 with sigma of 0.02
 C3A-C2A \\sim C3-C2
 with sigma of 0.02
 C6A-C2A \\sim C6-C2
 with sigma of 0.02
 C5A-C4A \\sim C5-C4
 with sigma of 0.02
 C6A-C5A \\sim C6-C5
 with sigma of 0.02
3. Rigid bond restraints
 C1, C3A, C5A, C4A, C1A, C6A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C1A) = Uanis(C7)
5. Rigid body (RIGU) restrains
 C1, C3A, C5A, C4A, C1A, C6A, C2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C2A(H2A), C5A(H5A)
7.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C19(H19), C21(H21), C28(H28), C30(H30)
7.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74432(2) 0.26070(2) 0.36673(2) 0.01665(7) Uani 1 1 d . . . . .
P1 P 0.63181(5) 0.15190(5) 0.32271(3) 0.02136(15) Uani 1 1 d . . . . .
F1 F 0.60614(11) 0.35107(11) 0.40033(7) 0.0297(4) Uani 1 1 d . . . . .
F2 F 0.48493(12) 0.47124(14) 0.43999(7) 0.0474(5) Uani 1 1 d . . . . .
F3 F 0.53177(15) 0.65023(14) 0.45037(9) 0.0605(6) Uani 1 1 d . . . . .
F4 F 0.70339(15) 0.70488(12) 0.41904(9) 0.0558(6) Uani 1 1 d . . . . .
F5 F 0.82639(13) 0.58480(11) 0.37779(7) 0.0381(4) Uani 1 1 d . . . . .
F6 F 0.66486(10) 0.37503(10) 0.26154(6) 0.0256(3) Uani 1 1 d . . . . .
F7 F 0.67178(12) 0.44138(12) 0.14664(7) 0.0383(4) Uani 1 1 d . . . . .
F8 F 0.82480(15) 0.53347(15) 0.11187(7) 0.0601(6) Uani 1 1 d . . . . .
F9 F 0.97162(15) 0.55413(17) 0.19398(8) 0.0737(8) Uani 1 1 d . . . . .
F10 F 0.96639(12) 0.48958(13) 0.30740(7) 0.0454(5) Uani 1 1 d . . . . .
F11 F 0.84153(11) 0.45172(10) 0.49291(6) 0.0300(4) Uani 1 1 d . . . . .
F12 F 0.99282(12) 0.41132(11) 0.56020(7) 0.0337(4) Uani 1 1 d . . . . .
F13 F 1.13359(12) 0.31350(12) 0.51070(8) 0.0409(4) Uani 1 1 d . . . . .
F14 F 1.11614(11) 0.25751(12) 0.39162(8) 0.0422(4) Uani 1 1 d . . . . .
F15 F 0.96340(11) 0.29620(11) 0.32307(7) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.76767(14) 0.17590(14) 0.43228(9) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.71066(19) 0.10276(18) 0.43127(11) 0.0248(6) Uani 1 1 d D U . . .
C2 C 0.7166(3) 0.0242(2) 0.47608(17) 0.0349(10) Uani 0.884(4) 1 d D . P A 1
H2 H 0.750537 0.036203 0.516358 0.042 Uiso 0.884(4) 1 calc R U P A 1
C3 C 0.7529(3) -0.0560(3) 0.4380(2) 0.0490(12) Uani 0.884(4) 1 d D . P A 1
H3A H 0.769022 -0.108327 0.464829 0.059 Uiso 0.884(4) 1 calc R U P A 1
H3B H 0.808052 -0.038294 0.414986 0.059 Uiso 0.884(4) 1 calc R U P A 1
C4 C 0.6684(3) -0.0781(3) 0.3932(2) 0.0458(11) Uani 0.884(4) 1 d D . P A 1
H4A H 0.685777 -0.073646 0.349589 0.055 Uiso 0.884(4) 1 calc R U P A 1
H4B H 0.643846 -0.139513 0.400880 0.055 Uiso 0.884(4) 1 calc R U P A 1
C5 C 0.5974(2) -0.0054(2) 0.40877(15) 0.0352(9) Uani 0.884(4) 1 d D . P A 1
H5 H 0.531838 -0.017478 0.394025 0.042 Uiso 0.884(4) 1 calc R U P A 1
C6 C 0.6139(3) 0.0003(3) 0.47959(16) 0.0428(10) Uani 0.884(4) 1 d D . P A 1
H6A H 0.577117 0.048786 0.498590 0.051 Uiso 0.884(4) 1 calc R U P A 1
H6B H 0.603554 -0.058132 0.500568 0.051 Uiso 0.884(4) 1 calc R U P A 1
C7 C 0.6370(2) 0.0863(2) 0.39084(14) 0.0213(6) Uani 0.884(4) 1 d D . P A 1
C8 C 0.51521(18) 0.19452(17) 0.30178(11) 0.0218(6) Uani 1 1 d . . . . .
C9 C 0.4444(2) 0.19968(18) 0.34549(12) 0.0271(6) Uani 1 1 d . . . . .
C10 C 0.3545(2) 0.2195(2) 0.32465(14) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.306768 0.219988 0.353683 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3309(2) 0.2387(2) 0.26369(15) 0.0366(7) Uani 1 1 d . . . . .
C12 C 0.4021(2) 0.24093(19) 0.22316(13) 0.0305(6) Uani 1 1 d . . . . .
H12 H 0.387888 0.257811 0.181597 0.037 Uiso 1 1 calc R U . . .
C13 C 0.49395(18) 0.21963(17) 0.24007(11) 0.0216(6) Uani 1 1 d . . . . .
C14 C 0.4609(2) 0.1866(2) 0.41416(13) 0.0425(8) Uani 1 1 d . . . . .
H14A H 0.471934 0.122367 0.422951 0.064 Uiso 1 1 calc R U . . .
H14B H 0.406095 0.207066 0.435730 0.064 Uiso 1 1 calc R U . . .
H14C H 0.515228 0.221960 0.428333 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2315(2) 0.2605(3) 0.24323(18) 0.0585(10) Uani 1 1 d . . . . .
H15A H 0.188749 0.225273 0.267796 0.088 Uiso 1 1 calc R U . . .
H15B H 0.221687 0.245230 0.199502 0.088 Uiso 1 1 calc R U . . .
H15C H 0.219909 0.325267 0.249157 0.088 Uiso 1 1 calc R U . . .
C16 C 0.5631(2) 0.22597(18) 0.18942(11) 0.0261(6) Uani 1 1 d . . . . .
H16A H 0.625490 0.236264 0.207747 0.039 Uiso 1 1 calc R U . . .
H16B H 0.546007 0.276372 0.161874 0.039 Uiso 1 1 calc R U . . .
H16C H 0.562472 0.169367 0.165847 0.039 Uiso 1 1 calc R U . . .
C17 C 0.66614(18) 0.08039(17) 0.25831(11) 0.0219(6) Uani 1 1 d . . . . .
C18 C 0.60503(18) 0.01519(18) 0.23274(12) 0.0240(6) Uani 1 1 d . . . . .
C19 C 0.6320(2) -0.03362(18) 0.18183(13) 0.0290(6) Uani 1 1 d . . . . .
H19 H 0.591103 -0.078518 0.165018 0.035 Uiso 1 1 calc R U . . .
C20 C 0.7161(2) -0.01945(19) 0.15456(13) 0.0312(7) Uani 1 1 d . . . . .
C21 C 0.7778(2) 0.04177(19) 0.18255(13) 0.0300(6) Uani 1 1 d . . . . .
H21 H 0.837270 0.049871 0.165886 0.036 Uiso 1 1 calc R U . . .
C22 C 0.75497(18) 0.09147(18) 0.23419(12) 0.0247(6) Uani 1 1 d . . . . .
C23 C 0.51006(19) -0.00532(19) 0.25585(13) 0.0309(7) Uani 1 1 d . . . . .
H23A H 0.462630 0.023226 0.228659 0.046 Uiso 1 1 calc R U . . .
H23B H 0.505390 0.018422 0.297801 0.046 Uiso 1 1 calc R U . . .
H23C H 0.500327 -0.070972 0.256137 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7395(2) -0.0683(2) 0.09596(15) 0.0438(8) Uani 1 1 d . . . . .
H24A H 0.717096 -0.130817 0.097716 0.066 Uiso 1 1 calc R U . . .
H24B H 0.806992 -0.068175 0.091655 0.066 Uiso 1 1 calc R U . . .
H24C H 0.709434 -0.037428 0.060480 0.066 Uiso 1 1 calc R U . . .
C25 C 0.82755(19) 0.1550(2) 0.26186(13) 0.0301(6) Uani 1 1 d . . . . .
H25A H 0.806342 0.217693 0.256593 0.045 Uiso 1 1 calc R U . . .
H25B H 0.886143 0.146784 0.241018 0.045 Uiso 1 1 calc R U . . .
H25C H 0.837207 0.141840 0.305924 0.045 Uiso 1 1 calc R U . . .
C26 C 0.82789(17) 0.18738(17) 0.48698(11) 0.0195(5) Uani 1 1 d . . . . .
C27 C 0.91746(18) 0.15100(17) 0.48859(11) 0.0220(6) Uani 1 1 d . . . . .
C28 C 0.97203(19) 0.15936(19) 0.54306(12) 0.0276(6) Uani 1 1 d . . . . .
H28 H 1.033148 0.134979 0.544441 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9402(2) 0.20180(19) 0.59492(12) 0.0277(6) Uani 1 1 d . . . . .
C30 C 0.85095(19) 0.23708(19) 0.59187(12) 0.0278(6) Uani 1 1 d . . . . .
H30 H 0.827990 0.266499 0.627117 0.033 Uiso 1 1 calc R U . . .
C31 C 0.79385(18) 0.23073(18) 0.53871(11) 0.0230(6) Uani 1 1 d . . . . .
C32 C 0.95628(19) 0.10260(19) 0.43416(13) 0.0301(6) Uani 1 1 d . . . . .
H32A H 0.929203 0.041842 0.430865 0.045 Uiso 1 1 calc R U . . .
H32B H 1.023980 0.097789 0.439834 0.045 Uiso 1 1 calc R U . . .
H32C H 0.940897 0.136673 0.396363 0.045 Uiso 1 1 calc R U . . .
C33 C 1.0023(2) 0.2119(2) 0.65277(13) 0.0449(8) Uani 1 1 d . . . . .
H33A H 1.029133 0.272804 0.654131 0.067 Uiso 1 1 calc R U . . .
H33B H 1.052314 0.166917 0.652273 0.067 Uiso 1 1 calc R U . . .
H33C H 0.965360 0.202323 0.689234 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6970(2) 0.2699(2) 0.53807(13) 0.0350(7) Uani 1 1 d . . . . .
H34A H 0.691169 0.317027 0.506350 0.053 Uiso 1 1 calc R U . . .
H34B H 0.685471 0.296260 0.578512 0.053 Uiso 1 1 calc R U . . .
H34C H 0.651581 0.221901 0.528917 0.053 Uiso 1 1 calc R U . . .
C35 C 0.72382(19) 0.46189(18) 0.38827(11) 0.0226(6) Uani 1 1 d . . . . .
C36 C 0.6348(2) 0.43939(19) 0.40435(11) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.5698(2) 0.5001(2) 0.42501(12) 0.0339(7) Uani 1 1 d . . . . .
C38 C 0.5932(2) 0.5893(2) 0.43015(13) 0.0403(8) Uani 1 1 d . . . . .
C39 C 0.6796(2) 0.6165(2) 0.41420(13) 0.0378(8) Uani 1 1 d . . . . .
C40 C 0.7425(2) 0.55420(19) 0.39347(12) 0.0291(7) Uani 1 1 d . . . . .
C41 C 0.81547(18) 0.42642(17) 0.29012(11) 0.0210(6) Uani 1 1 d . . . . .
C42 C 0.74353(18) 0.41839(17) 0.24592(11) 0.0213(5) Uani 1 1 d . . . . .
C43 C 0.7446(2) 0.45240(19) 0.18666(12) 0.0282(6) Uani 1 1 d . . . . .
C44 C 0.8220(2) 0.4983(2) 0.16893(12) 0.0388(8) Uani 1 1 d . . . . .
C45 C 0.8955(2) 0.5088(2) 0.21066(13) 0.0433(9) Uani 1 1 d . . . . .
C46 C 0.8918(2) 0.4734(2) 0.26910(12) 0.0318(7) Uani 1 1 d . . . . .
C47 C 0.89534(18) 0.37879(17) 0.40318(11) 0.0206(5) Uani 1 1 d . . . . .
C48 C 0.90827(19) 0.40478(17) 0.46469(11) 0.0227(6) Uani 1 1 d . . . . .
C49 C 0.9868(2) 0.38450(18) 0.50097(12) 0.0259(6) Uani 1 1 d . . . . .
C50 C 1.05734(19) 0.33574(19) 0.47636(13) 0.0287(6) Uani 1 1 d . . . . .
C51 C 1.04860(19) 0.30818(19) 0.41578(13) 0.0299(6) Uani 1 1 d . . . . .
C52 C 0.96944(19) 0.32946(19) 0.38153(11) 0.0249(6) Uani 1 1 d . . . . .
B1 B 0.8010(2) 0.3933(2) 0.36073(12) 0.0194(6) Uani 1 1 d . . . . .
C3A C 0.5977(15) -0.0664(17) 0.4331(8) 0.027(3) Uani 0.116(4) 1 d D U P A 2
H3AA H 0.535951 -0.036800 0.429528 0.033 Uiso 0.116(4) 1 calc R U P A 2
H3AB H 0.589214 -0.132543 0.437325 0.033 Uiso 0.116(4) 1 calc R U P A 2
C1A C 0.6695(18) 0.0593(14) 0.3746(11) 0.0213(6) Uani 0.116(4) 1 d D U P A 2
C2A C 0.6574(15) -0.0431(15) 0.3774(10) 0.023(2) Uani 0.116(4) 1 d D U P A 2
H2A H 0.641814 -0.074974 0.337653 0.028 Uiso 0.116(4) 1 calc R U P A 2
C4A C 0.6574(16) -0.0272(19) 0.4877(10) 0.026(2) Uani 0.116(4) 1 d D U P A 2
H4AA H 0.623636 0.021992 0.508267 0.032 Uiso 0.116(4) 1 calc R U P A 2
H4AB H 0.672754 -0.074987 0.518432 0.032 Uiso 0.116(4) 1 calc R U P A 2
C5A C 0.7452(17) 0.0090(14) 0.4599(12) 0.026(2) Uani 0.116(4) 1 d D U P A 2
H5A H 0.800603 0.013049 0.489116 0.031 Uiso 0.116(4) 1 calc R U P A 2
C6A C 0.7507(18) -0.0658(19) 0.4095(11) 0.024(2) Uani 0.116(4) 1 d D U P A 2
H6AA H 0.803734 -0.056923 0.382419 0.029 Uiso 0.116(4) 1 calc R U P A 2
H6AB H 0.752274 -0.127596 0.427111 0.029 Uiso 0.116(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 P1 2.4489(7) . ?
Ga1 N1 1.9149(19) . ?
Ga1 B1 2.128(3) . ?
P1 C7 1.766(3) . ?
P1 C8 1.833(3) . ?
P1 C17 1.835(3) . ?
P1 C1A 1.84(2) . ?
F1 C36 1.370(3) . ?
F2 C37 1.346(4) . ?
F3 C38 1.347(3) . ?
F4 C39 1.353(4) . ?
F5 C40 1.346(3) . ?
F6 C42 1.355(3) . ?
F7 C43 1.344(3) . ?
F8 C44 1.345(3) . ?
F9 C45 1.345(3) . ?
F10 C46 1.353(3) . ?
F11 C48 1.351(3) . ?
F12 C49 1.344(3) . ?
F13 C50 1.343(3) . ?
F14 C51 1.349(3) . ?
F15 C52 1.360(3) . ?
N1 C1 1.356(3) . ?
N1 C26 1.452(3) . ?
C1 C2 1.514(4) . ?
C1 C7 1.371(4) . ?
C1 C1A 1.49(2) . ?
C1 C5A 1.590(18) . ?
C2 H2 1.0000 . ?
C2 C3 1.546(6) . ?
C2 C6 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.562(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.529(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.548(5) . ?
C5 C7 1.526(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.421(4) . ?
C8 C13 1.411(3) . ?
C9 C10 1.386(4) . ?
C9 C14 1.511(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 C12 1.376(4) . ?
C11 C15 1.516(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(4) . ?
C13 C16 1.514(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(4) . ?
C17 C22 1.410(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.505(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 C21 1.390(4) . ?
C20 C24 1.510(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(4) . ?
C22 C25 1.511(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.396(3) . ?
C26 C31 1.397(3) . ?
C27 C28 1.398(3) . ?
C27 C32 1.506(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 C30 1.386(4) . ?
C29 C33 1.519(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(3) . ?
C31 C34 1.508(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.382(4) . ?
C35 C40 1.394(4) . ?
C35 B1 1.634(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.365(5) . ?
C38 C39 1.363(5) . ?
C39 C40 1.379(4) . ?
C41 C42 1.388(3) . ?
C41 C46 1.391(4) . ?
C41 B1 1.629(4) . ?
C42 C43 1.381(4) . ?
C43 C44 1.372(4) . ?
C44 C45 1.374(4) . ?
C45 C46 1.375(4) . ?
C47 C48 1.394(3) . ?
C47 C52 1.388(4) . ?
C47 B1 1.625(4) . ?
C48 C49 1.384(4) . ?
C49 C50 1.370(4) . ?
C50 C51 1.377(4) . ?
C51 C52 1.372(4) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C2A 1.549(18) . ?
C3A C4A 1.548(18) . ?
C1A C2A 1.525(19) . ?
C2A H2A 1.0000 . ?
C2A C6A 1.525(18) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.518(19) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.559(19) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

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 P1 87.38(6) . . ?
N1 Ga1 B1 126.24(10) . . ?
B1 Ga1 P1 146.06(8) . . ?
C7 P1 Ga1 91.62(10) . . ?
C7 P1 C8 113.82(14) . . ?
C7 P1 C17 108.50(14) . . ?
C8 P1 Ga1 117.15(9) . . ?
C8 P1 C17 106.29(12) . . ?
C8 P1 C1A 130.7(8) . . ?
C17 P1 Ga1 118.76(9) . . ?
C17 P1 C1A 87.5(8) . . ?
C1A P1 Ga1 94.3(7) . . ?
C1 N1 Ga1 114.88(16) . . ?
C1 N1 C26 116.6(2) . . ?
C26 N1 Ga1 127.75(16) . . ?
N1 C1 C2 125.5(2) . . ?
N1 C1 C7 127.1(2) . . ?
N1 C1 C1A 125.3(9) . . ?
N1 C1 C5A 120.5(10) . . ?
C7 C1 C2 107.3(3) . . ?
C1A C1 C5A 93.2(13) . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C3 104.9(3) . . ?
C1 C2 C6 100.3(3) . . ?
C3 C2 H2 116.0 . . ?
C6 C2 H2 116.0 . . ?
C6 C2 C3 101.4(3) . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C2 C3 C4 102.8(3) . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C3 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.1(3) . . ?
C5 C4 H4A 111.2 . . ?
C5 C4 H4B 111.2 . . ?
C4 C5 H5 115.7 . . ?
C4 C5 C6 100.3(3) . . ?
C6 C5 H5 115.7 . . ?
C7 C5 C4 107.9(3) . . ?
C7 C5 H5 115.7 . . ?
C7 C5 C6 99.2(3) . . ?
C2 C6 C5 94.3(3) . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C1 C7 P1 116.4(2) . . ?
C1 C7 C5 106.4(2) . . ?
C5 C7 P1 134.1(2) . . ?
C9 C8 P1 121.77(19) . . ?
C13 C8 P1 119.21(19) . . ?
C13 C8 C9 119.0(2) . . ?
C8 C9 C14 124.2(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C14 117.2(3) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.2(3) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C15 121.2(3) . . ?
C12 C11 C10 117.1(3) . . ?
C12 C11 C15 121.7(3) . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
C8 C13 C16 125.5(2) . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 C16 116.0(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 120.8(2) . . ?
C18 C17 C22 119.7(2) . . ?
C22 C17 P1 119.4(2) . . ?
C17 C18 C23 124.7(2) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 C23 116.5(2) . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(3) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 117.8(3) . . ?
C19 C20 C24 120.9(3) . . ?
C21 C20 C24 121.3(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H21 119.0 . . ?
C17 C22 C25 123.2(2) . . ?
C21 C22 C17 119.0(2) . . ?
C21 C22 C25 117.9(2) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N1 119.8(2) . . ?
C27 C26 C31 120.6(2) . . ?
C31 C26 N1 119.5(2) . . ?
C26 C27 C28 118.3(2) . . ?
C26 C27 C32 122.2(2) . . ?
C28 C27 C32 119.4(2) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 C27 122.4(3) . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 117.9(2) . . ?
C28 C29 C33 121.0(3) . . ?
C30 C29 C33 121.1(3) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(2) . . ?
C31 C30 H30 119.0 . . ?
C26 C31 C34 121.4(2) . . ?
C30 C31 C26 118.8(2) . . ?
C30 C31 C34 119.8(2) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 113.1(3) . . ?
C36 C35 B1 126.4(2) . . ?
C40 C35 B1 120.3(2) . . ?
F1 C36 C35 119.5(2) . . ?
F1 C36 C37 115.6(3) . . ?
C35 C36 C37 124.9(3) . . ?
F2 C37 C36 120.3(3) . . ?
F2 C37 C38 120.7(3) . . ?
C38 C37 C36 119.0(3) . . ?
F3 C38 C37 120.6(3) . . ?
F3 C38 C39 120.2(3) . . ?
C39 C38 C37 119.3(3) . . ?
F4 C39 C38 119.7(3) . . ?
F4 C39 C40 120.1(3) . . ?
C38 C39 C40 120.2(3) . . ?
F5 C40 C35 118.7(3) . . ?
F5 C40 C39 117.7(3) . . ?
C39 C40 C35 123.6(3) . . ?
C42 C41 C46 113.2(2) . . ?
C42 C41 B1 120.3(2) . . ?
C46 C41 B1 126.1(2) . . ?
F6 C42 C41 118.4(2) . . ?
F6 C42 C43 116.4(2) . . ?
C43 C42 C41 125.2(2) . . ?
F7 C43 C42 121.4(2) . . ?
F7 C43 C44 120.0(2) . . ?
C44 C43 C42 118.6(2) . . ?
F8 C44 C43 120.2(3) . . ?
F8 C44 C45 120.8(3) . . ?
C43 C44 C45 119.0(2) . . ?
F9 C45 C44 119.6(3) . . ?
F9 C45 C46 119.9(3) . . ?
C44 C45 C46 120.5(3) . . ?
F10 C46 C41 120.3(2) . . ?
F10 C46 C45 116.1(2) . . ?
C45 C46 C41 123.5(3) . . ?
C48 C47 B1 125.7(2) . . ?
C52 C47 C48 113.1(2) . . ?
C52 C47 B1 120.9(2) . . ?
F11 C48 C47 120.3(2) . . ?
F11 C48 C49 115.6(2) . . ?
C49 C48 C47 124.1(2) . . ?
F12 C49 C48 120.0(2) . . ?
F12 C49 C50 120.4(2) . . ?
C50 C49 C48 119.6(2) . . ?
F13 C50 C49 121.0(2) . . ?
F13 C50 C51 119.9(3) . . ?
C49 C50 C51 119.1(3) . . ?
F14 C51 C50 119.6(3) . . ?
F14 C51 C52 120.8(2) . . ?
C52 C51 C50 119.5(3) . . ?
F15 C52 C47 118.9(2) . . ?
F15 C52 C51 116.3(2) . . ?
C51 C52 C47 124.7(2) . . ?
C35 B1 Ga1 106.31(17) . . ?
C41 B1 Ga1 113.43(17) . . ?
C41 B1 C35 105.7(2) . . ?
C47 B1 Ga1 99.08(16) . . ?
C47 B1 C35 116.1(2) . . ?
C47 B1 C41 116.0(2) . . ?
H3AA C3A H3AB 109.3 . . ?
C2A C3A H3AA 111.4 . . ?
C2A C3A H3AB 111.4 . . ?
C4A C3A H3AA 111.4 . . ?
C4A C3A H3AB 111.4 . . ?
C4A C3A C2A 101.8(17) . . ?
C1 C1A P1 106.5(12) . . ?
C1 C1A C2A 115.9(17) . . ?
C2A C1A P1 137.0(17) . . ?
C3A C2A H2A 117.1 . . ?
C1A C2A C3A 109(2) . . ?
C1A C2A H2A 117.1 . . ?
C1A C2A C6A 97.8(19) . . ?
C6A C2A C3A 95.8(18) . . ?
C6A C2A H2A 117.1 . . ?
C3A C4A H4AA 110.6 . . ?
C3A C4A H4AB 110.6 . . ?
H4AA C4A H4AB 108.7 . . ?
C5A C4A C3A 105.9(19) . . ?
C5A C4A H4AA 110.6 . . ?
C5A C4A H4AB 110.6 . . ?
C1 C5A H5A 115.2 . . ?
C4A C5A C1 102.1(16) . . ?
C4A C5A H5A 115.2 . . ?
C4A C5A C6A 95(2) . . ?
C6A C5A C1 111.5(18) . . ?
C6A C5A H5A 115.2 . . ?
C2A C6A C5A 96(2) . . ?
C2A C6A H6AA 112.6 . . ?
C2A C6A H6AB 112.6 . . ?
C5A C6A H6AA 112.6 . . ?
C5A C6A H6AB 112.6 . . ?
H6AA C6A H6AB 110.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 -15.9(3) . . . . ?
Ga1 P1 C7 C5 -172.6(3) . . . . ?
Ga1 P1 C8 C9 -85.8(2) . . . . ?
Ga1 P1 C8 C13 96.7(2) . . . . ?
Ga1 P1 C17 C18 178.11(17) . . . . ?
Ga1 P1 C17 C22 -2.1(2) . . . . ?
Ga1 P1 C1A C1 25.7(14) . . . . ?
Ga1 P1 C1A C2A -165(3) . . . . ?
Ga1 N1 C1 C2 177.5(3) . . . . ?
Ga1 N1 C1 C7 -3.5(4) . . . . ?
Ga1 N1 C1 C1A 32.2(13) . . . . ?
Ga1 N1 C1 C5A 152.0(11) . . . . ?
Ga1 N1 C26 C27 -98.5(3) . . . . ?
Ga1 N1 C26 C31 84.8(3) . . . . ?
P1 C8 C9 C10 -170.4(2) . . . . ?
P1 C8 C9 C14 10.8(4) . . . . ?
P1 C8 C13 C12 172.0(2) . . . . ?
P1 C8 C13 C16 -8.2(4) . . . . ?
P1 C17 C18 C19 176.30(19) . . . . ?
P1 C17 C18 C23 -2.5(4) . . . . ?
P1 C17 C22 C21 -175.3(2) . . . . ?
P1 C17 C22 C25 4.9(4) . . . . ?
P1 C1A C2A C3A -113(3) . . . . ?
P1 C1A C2A C6A 148(3) . . . . ?
F1 C36 C37 F2 0.3(3) . . . . ?
F1 C36 C37 C38 -179.9(2) . . . . ?
F2 C37 C38 F3 0.0(4) . . . . ?
F2 C37 C38 C39 -179.5(2) . . . . ?
F3 C38 C39 F4 0.3(4) . . . . ?
F3 C38 C39 C40 -180.0(2) . . . . ?
F4 C39 C40 F5 -0.9(4) . . . . ?
F4 C39 C40 C35 178.8(2) . . . . ?
F6 C42 C43 F7 -1.1(4) . . . . ?
F6 C42 C43 C44 178.9(3) . . . . ?
F7 C43 C44 F8 0.9(5) . . . . ?
F7 C43 C44 C45 179.9(3) . . . . ?
F8 C44 C45 F9 -0.7(5) . . . . ?
F8 C44 C45 C46 179.4(3) . . . . ?
F9 C45 C46 F10 2.0(5) . . . . ?
F9 C45 C46 C41 179.4(3) . . . . ?
F11 C48 C49 F12 0.0(4) . . . . ?
F11 C48 C49 C50 178.9(2) . . . . ?
F12 C49 C50 F13 0.2(4) . . . . ?
F12 C49 C50 C51 179.1(2) . . . . ?
F13 C50 C51 F14 1.2(4) . . . . ?
F13 C50 C51 C52 178.5(2) . . . . ?
F14 C51 C52 F15 0.5(4) . . . . ?
F14 C51 C52 C47 178.0(2) . . . . ?
N1 C1 C2 C3 -108.8(3) . . . . ?
N1 C1 C2 C6 146.4(3) . . . . ?
N1 C1 C7 P1 16.2(5) . . . . ?
N1 C1 C7 C5 179.0(3) . . . . ?
N1 C1 C1A P1 -42.0(18) . . . . ?
N1 C1 C1A C2A 145.8(15) . . . . ?
N1 C1 C5A C4A 143.9(13) . . . . ?
N1 C1 C5A C6A -115.3(17) . . . . ?
N1 C26 C27 C28 -176.9(2) . . . . ?
N1 C26 C27 C32 2.5(4) . . . . ?
N1 C26 C31 C30 176.8(2) . . . . ?
N1 C26 C31 C34 -2.9(4) . . . . ?
C1 N1 C26 C27 92.1(3) . . . . ?
C1 N1 C26 C31 -84.6(3) . . . . ?
C1 C2 C3 C4 -70.2(4) . . . . ?
C1 C2 C6 C5 51.4(3) . . . . ?
C1 C1A C2A C3A 56(3) . . . . ?
C1 C1A C2A C6A -42(2) . . . . ?
C1 C5A C6A C2A -44(2) . . . . ?
C2 C1 C7 P1 -164.7(2) . . . . ?
C2 C1 C7 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 2.9(4) . . . . ?
C3 C2 C6 C5 -56.2(3) . . . . ?
C3 C4 C5 C6 -37.9(3) . . . . ?
C3 C4 C5 C7 65.4(4) . . . . ?
C4 C5 C6 C2 58.0(3) . . . . ?
C4 C5 C7 P1 89.4(4) . . . . ?
C4 C5 C7 C1 -69.0(4) . . . . ?
C6 C2 C3 C4 33.8(4) . . . . ?
C6 C5 C7 P1 -166.5(3) . . . . ?
C6 C5 C7 C1 35.1(4) . . . . ?
C7 P1 C8 C9 19.3(3) . . . . ?
C7 P1 C8 C13 -158.2(2) . . . . ?
C7 P1 C17 C18 75.5(2) . . . . ?
C7 P1 C17 C22 -104.7(2) . . . . ?
C7 C1 C2 C3 72.0(4) . . . . ?
C7 C1 C2 C6 -32.8(4) . . . . ?
C7 C5 C6 C2 -52.2(3) . . . . ?
C8 P1 C7 C1 -136.6(3) . . . . ?
C8 P1 C7 C5 66.6(4) . . . . ?
C8 P1 C17 C18 -47.3(2) . . . . ?
C8 P1 C17 C22 132.5(2) . . . . ?
C8 P1 C1A C1 -106.2(12) . . . . ?
C8 P1 C1A C2A 64(3) . . . . ?
C8 C9 C10 C11 -3.1(4) . . . . ?
C9 C8 C13 C12 -5.6(4) . . . . ?
C9 C8 C13 C16 174.2(2) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C9 C10 C11 C15 -179.6(3) . . . . ?
C10 C11 C12 C13 4.0(4) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C11 C12 C13 C16 -179.9(3) . . . . ?
C13 C8 C9 C10 7.1(4) . . . . ?
C13 C8 C9 C14 -171.7(3) . . . . ?
C14 C9 C10 C11 175.8(3) . . . . ?
C15 C11 C12 C13 -178.8(3) . . . . ?
C17 P1 C7 C1 105.3(3) . . . . ?
C17 P1 C7 C5 -51.5(4) . . . . ?
C17 P1 C8 C9 138.7(2) . . . . ?
C17 P1 C8 C13 -38.8(2) . . . . ?
C17 P1 C1A C1 144.4(14) . . . . ?
C17 P1 C1A C2A -46(3) . . . . ?
C17 C18 C19 C20 -1.2(4) . . . . ?
C18 C17 C22 C21 4.5(4) . . . . ?
C18 C17 C22 C25 -175.4(2) . . . . ?
C18 C19 C20 C21 4.6(4) . . . . ?
C18 C19 C20 C24 -174.7(3) . . . . ?
C19 C20 C21 C22 -3.5(4) . . . . ?
C20 C21 C22 C17 -1.0(4) . . . . ?
C20 C21 C22 C25 178.9(3) . . . . ?
C22 C17 C18 C19 -3.5(4) . . . . ?
C22 C17 C18 C23 177.7(2) . . . . ?
C23 C18 C19 C20 177.8(3) . . . . ?
C24 C20 C21 C22 175.8(3) . . . . ?
C26 N1 C1 C2 -11.8(4) . . . . ?
C26 N1 C1 C7 167.3(3) . . . . ?
C26 N1 C1 C1A -157.0(12) . . . . ?
C26 N1 C1 C5A -37.3(11) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C27 C26 C31 C34 -179.6(3) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C27 C28 C29 C33 -178.4(3) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C29 C30 C31 C34 179.7(3) . . . . ?
C31 C26 C27 C28 -0.2(4) . . . . ?
C31 C26 C27 C32 179.1(2) . . . . ?
C32 C27 C28 C29 -179.1(3) . . . . ?
C33 C29 C30 C31 178.2(3) . . . . ?
C35 C36 C37 F2 -179.5(2) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C36 C35 C40 F5 -178.6(2) . . . . ?
C36 C35 C40 C39 1.7(4) . . . . ?
C36 C35 B1 Ga1 -7.8(3) . . . . ?
C36 C35 B1 C41 113.0(3) . . . . ?
C36 C35 B1 C47 -116.9(3) . . . . ?
C36 C37 C38 F3 -179.7(2) . . . . ?
C36 C37 C38 C39 0.7(4) . . . . ?
C37 C38 C39 F4 179.9(2) . . . . ?
C37 C38 C39 C40 -0.4(4) . . . . ?
C38 C39 C40 F5 179.4(2) . . . . ?
C38 C39 C40 C35 -0.9(4) . . . . ?
C40 C35 C36 F1 178.8(2) . . . . ?
C40 C35 C36 C37 -1.4(4) . . . . ?
C40 C35 B1 Ga1 176.84(19) . . . . ?
C40 C35 B1 C41 -62.3(3) . . . . ?
C40 C35 B1 C47 67.8(3) . . . . ?
C41 C42 C43 F7 179.9(3) . . . . ?
C41 C42 C43 C44 -0.2(5) . . . . ?
C42 C41 C46 F10 177.7(3) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
C42 C41 B1 Ga1 49.5(3) . . . . ?
C42 C41 B1 C35 -66.6(3) . . . . ?
C42 C41 B1 C47 163.3(2) . . . . ?
C42 C43 C44 F8 -179.0(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 F9 -179.6(3) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 F10 -178.1(3) . . . . ?
C44 C45 C46 C41 -0.7(6) . . . . ?
C46 C41 C42 F6 -179.0(2) . . . . ?
C46 C41 C42 C43 0.0(4) . . . . ?
C46 C41 B1 Ga1 -138.4(3) . . . . ?
C46 C41 B1 C35 105.5(3) . . . . ?
C46 C41 B1 C47 -24.7(4) . . . . ?
C47 C48 C49 F12 -179.1(2) . . . . ?
C47 C48 C49 C50 -0.2(4) . . . . ?
C48 C47 C52 F15 176.8(2) . . . . ?
C48 C47 C52 C51 -0.6(4) . . . . ?
C48 C47 B1 Ga1 -100.1(2) . . . . ?
C48 C47 B1 C35 13.2(4) . . . . ?
C48 C47 B1 C41 138.2(3) . . . . ?
C48 C49 C50 F13 -178.7(2) . . . . ?
C48 C49 C50 C51 0.2(4) . . . . ?
C49 C50 C51 F14 -177.7(2) . . . . ?
C49 C50 C51 C52 -0.5(4) . . . . ?
C50 C51 C52 F15 -176.7(2) . . . . ?
C50 C51 C52 C47 0.7(4) . . . . ?
C52 C47 C48 F11 -178.7(2) . . . . ?
C52 C47 C48 C49 0.4(4) . . . . ?
C52 C47 B1 Ga1 73.4(2) . . . . ?
C52 C47 B1 C35 -173.3(2) . . . . ?
C52 C47 B1 C41 -48.3(3) . . . . ?
B1 C35 C36 F1 3.2(4) . . . . ?
B1 C35 C36 C37 -177.0(2) . . . . ?
B1 C35 C40 F5 -2.7(3) . . . . ?
B1 C35 C40 C39 177.6(2) . . . . ?
B1 C41 C42 F6 -6.0(4) . . . . ?
B1 C41 C42 C43 173.0(3) . . . . ?
B1 C41 C46 F10 5.2(5) . . . . ?
B1 C41 C46 C45 -172.1(3) . . . . ?
B1 C47 C48 F11 -4.8(4) . . . . ?
B1 C47 C48 C49 174.3(2) . . . . ?
B1 C47 C52 F15 2.5(4) . . . . ?
B1 C47 C52 C51 -174.9(3) . . . . ?
C3A C2A C6A C5A -63(2) . . . . ?
C3A C4A C5A C1 79(2) . . . . ?
C3A C4A C5A C6A -35(2) . . . . ?
C1A P1 C8 C9 37.7(10) . . . . ?
C1A P1 C8 C13 -139.8(10) . . . . ?
C1A P1 C17 C18 84.6(8) . . . . ?
C1A P1 C17 C22 -95.6(8) . . . . ?
C1A C1 C5A C4A -81.4(19) . . . . ?
C1A C1 C5A C6A 19(2) . . . . ?
C1A C2A C6A C5A 46(2) . . . . ?
C2A C3A C4A C5A -3(3) . . . . ?
C4A C3A C2A C1A -60(2) . . . . ?
C4A C3A C2A C6A 40(2) . . . . ?
C4A C5A C6A C2A 60.9(19) . . . . ?
C5A C1 C1A P1 -173.5(14) . . . . ?
C5A C1 C1A C2A 14(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.845
####################################################################### 
# 
# 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_mc24012
_database_code_depnum_ccdc_archive 'CCDC 2433601'
loop_
_audit_author_name
_audit_author_address
'Gary S. Nichol'
;University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2025-03-21 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
g.s.nichol@ed.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H74 Ga2 N2 P2, 2(B C24 F20), 2(C6 H5 F)'
_chemical_formula_sum            'C108 H84 B2 F42 Ga2 N2 P2'
_chemical_formula_weight         2430.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C104H89Ga2N2P2B2F40
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.8266(9)
_cell_length_b                   24.9376(12)
_cell_length_c                   16.2676(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.413(6)
_cell_angle_gamma                90
_cell_volume                     5221.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      53.7600
_cell_measurement_theta_min      3.4030
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  0.92378
_exptl_absorpt_correction_T_min  0.92378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2452
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 -8 0.0777
2 16 -1 0.0099
-1 -16 1 0.0146
-8 1 8 0.0121
3 -10 5 0.0782
8 -1 -8 0.0052

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'The material was recrystallised from a mixture of fluorobenzene and HMDSO  by slow evaporation'
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.021
_exptl_crystal_size_rad          0.026
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.8535 1.0511 -8.0744 -0.0914 0.5080 0.8565
1.6430 15.9085 -0.5322 0.1604 -0.8472 0.5065
-1.4117 -15.9559 1.1749 -0.1527 0.8047 -0.5736
-7.7891 0.6149 8.2172 -0.9594 -0.1785 -0.2182
3.4761 -9.5463 5.4743 0.2211 0.0450 -0.9742
7.9378 -1.0525 -7.9542 0.9683 0.1803 0.1731

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1052
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17135
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  78.00   0.50    2.00    --   51.52 -99.00 -90.00  158
  2  ω   -124.00 -67.00   0.50    2.00    --  -52.02 -38.00-180.00  114
  3  ω    -72.00 -27.00   0.50    8.00    --  -87.44  77.00  90.00   90
  4  ω   -144.00-118.00   0.50    8.00    --  -87.44 -99.00-120.00   52
  5  ω   -158.00 -92.00   0.50    8.00    --  -87.44 -38.00-120.00  132
  6  ω    -44.00 -19.00   0.50    8.00    --  -87.44  57.00-120.00   50
  7  ω   -147.00 -99.00   0.50    8.00    --  -87.44 -99.00 -30.00   96
  8  ω   -148.00 -99.00   0.50    8.00    --  -87.44 -99.00  30.00   98
  9  ω    108.00 165.00   0.50    8.00    --  102.57  77.00 120.00  114
 10  ω     40.00  66.00   0.50    8.00    --  102.57 -77.00 120.00   52
 11  ω     41.00  92.00   0.50    8.00    --  102.57 -99.00  30.00  102
 12  ω     41.00  75.00   0.50    8.00    --  102.57 -77.00-120.00   68
 13  ω    106.00 149.00   0.50    8.00    --  102.57  77.00  60.00   86
 14  ω     41.00  75.00   0.50    8.00    --  102.57 -77.00 150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0982945000
_diffrn_orient_matrix_UB_12      -0.0008561000
_diffrn_orient_matrix_UB_13      -0.0235233000
_diffrn_orient_matrix_UB_21      -0.0396936000
_diffrn_orient_matrix_UB_22      -0.0510121000
_diffrn_orient_matrix_UB_23      -0.0555289000
_diffrn_orient_matrix_UB_31      -0.0556189000
_diffrn_orient_matrix_UB_32      0.0348434000
_diffrn_orient_matrix_UB_33      -0.0818828000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           30
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_diffrn_source_voltage           40
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3570
_reflns_number_total             5425
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1137P)²+10.1842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          
'The crystal began to suffer from radiation damage towards the end of the data collection.  The resolution of the data set was cut at 1 Å during reprocessing due to rising values of R(merge).  The fluorobenzene molecule was modelled as disordered over two sites, consistent with peaks in a difference map, and refined with geometric and displacement ellipsoid similarity restraints.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F21-C49
 1.36 with sigma of 0.02
 C49-C54 = C49-C50
 1.38 with sigma of 0.02
 C54-C53 = C53-C52 = C52-C51 = C51-C50
 1.39 with sigma of 0.02
 F21-C54 = F21-C50
 2.35 with sigma of 0.04
 C49-C53 = C49-C51
 2.37 with sigma of 0.04
 C54-C52 = C52-C50
 2.41 with sigma of 0.04
 C53-C51
 2.4 with sigma of 0.04
 C49-C54 \\sim C54-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49
 with sigma of 0.02
 C49-C53 \\sim C49-C51 \\sim C53-C51 \\sim C54-C50 \\sim C54-C52 \\sim C52-C50
 with sigma of 0.04
 C54-F21 \\sim C50-F21
 with sigma of 0.04
 F21-C49 \\sim F21A-C49A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.02
 C49-C54 \\sim C49A-C54A
 with sigma of 0.02
 C50-C51 \\sim C50A-C51A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 F21-C50 \\sim F21A-C50A
 with sigma of 0.04
 F21-C54 \\sim F21A-C54A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-C53 \\sim C49A-C53A
 with sigma of 0.04
 C50-C52 \\sim C50A-C52A
 with sigma of 0.04
 C50-C54 \\sim C50A-C54A
 with sigma of 0.04
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
3. Restrained planarity
 F21, C49, C50, C51, C52, C53, C54
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F21 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F21A \\sim C49A \\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within
2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
5. Rigid body (RIGU) restrains
 F21, C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F21A, C49A, C50A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(F21A)=Sof(C49A)=Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(H52A)=Sof(C53A)=Sof(H53A)=Sof(C54A)=Sof(H54A)=1-FVAR(1)
 Sof(F21)=Sof(C49)=Sof(C50)=Sof(H50)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=
 Sof(C53)=Sof(H53)=Sof(C54)=Sof(H54)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
7.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B)
7.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C50A(H50A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A)
7.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.08052(9) 0.51820(5) 0.50135(7) 0.0546(4) Uani 1 1 d . . . . .
P1 P 0.2254(2) 0.56590(11) 0.59298(16) 0.0538(7) Uani 1 1 d . . . . .
N1 N 0.1243(6) 0.5223(3) 0.4078(5) 0.053(2) Uani 1 1 d . . . . .
C1 C 0.2691(8) 0.5747(4) 0.5036(7) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.2125(8) 0.5537(4) 0.4260(7) 0.057(3) Uani 1 1 d . . . . .
C3 C 0.2682(9) 0.5646(5) 0.3629(7) 0.068(3) Uani 1 1 d . . . . .
H3 H 0.225178 0.559001 0.299129 0.081 Uiso 1 1 calc R U . . .
C4 C 0.3651(12) 0.5347(7) 0.3947(10) 0.115(5) Uani 1 1 d . . . . .
H4A H 0.352439 0.496803 0.405893 0.138 Uiso 1 1 calc R U . . .
H4B H 0.399701 0.535824 0.351138 0.138 Uiso 1 1 calc R U . . .
C5 C 0.4268(9) 0.5605(5) 0.4743(9) 0.082(4) Uani 1 1 d . . . . .
H5A H 0.489860 0.576148 0.468543 0.098 Uiso 1 1 calc R U . . .
H5B H 0.448320 0.534664 0.523885 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3597(8) 0.6039(5) 0.4898(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.395781 0.632167 0.533971 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2999(9) 0.6235(5) 0.3890(10) 0.097(5) Uani 1 1 d . . . . .
H7A H 0.240342 0.647660 0.381406 0.116 Uiso 1 1 calc R U . . .
H7B H 0.346412 0.638768 0.361034 0.116 Uiso 1 1 calc R U . . .
C8 C 0.3174(8) 0.5247(4) 0.6794(6) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.4256(9) 0.5487(6) 0.7132(7) 0.095(4) Uani 1 1 d . . . . .
H9A H 0.446093 0.557517 0.663070 0.142 Uiso 1 1 calc R U . . .
H9B H 0.474839 0.522840 0.751580 0.142 Uiso 1 1 calc R U . . .
H9C H 0.425853 0.581440 0.746658 0.142 Uiso 1 1 calc R U . . .
C10 C 0.3182(11) 0.4695(5) 0.6330(7) 0.096(5) Uani 1 1 d . . . . .
H10A H 0.250979 0.451619 0.619580 0.144 Uiso 1 1 calc R U . . .
H10B H 0.373512 0.446716 0.672451 0.144 Uiso 1 1 calc R U . . .
H10C H 0.330448 0.475638 0.578151 0.144 Uiso 1 1 calc R U . . .
C11 C 0.2841(9) 0.5143(5) 0.7582(6) 0.075(3) Uani 1 1 d . . . . .
H11A H 0.285721 0.548103 0.789501 0.112 Uiso 1 1 calc R U . . .
H11B H 0.331789 0.488602 0.798407 0.112 Uiso 1 1 calc R U . . .
H11C H 0.213401 0.499739 0.736956 0.112 Uiso 1 1 calc R U . . .
C12 C 0.1823(8) 0.6305(4) 0.6258(6) 0.065(3) Uani 1 1 d . . . . .
C13 C 0.1054(9) 0.6552(5) 0.5416(8) 0.083(3) Uani 1 1 d . . . . .
H13A H 0.139321 0.660263 0.498722 0.125 Uiso 1 1 calc R U . . .
H13B H 0.081889 0.690014 0.555282 0.125 Uiso 1 1 calc R U . . .
H13C H 0.045495 0.631331 0.516497 0.125 Uiso 1 1 calc R U . . .
C14 C 0.1259(11) 0.6210(5) 0.6906(9) 0.097(4) Uani 1 1 d . . . . .
H14A H 0.074327 0.592407 0.667755 0.146 Uiso 1 1 calc R U . . .
H14B H 0.091037 0.654049 0.696890 0.146 Uiso 1 1 calc R U . . .
H14C H 0.176550 0.610367 0.748230 0.146 Uiso 1 1 calc R U . . .
C15 C 0.2732(10) 0.6688(5) 0.6671(8) 0.092(4) Uani 1 1 d . . . . .
H15A H 0.317866 0.655136 0.725059 0.138 Uiso 1 1 calc R U . . .
H15B H 0.246715 0.704293 0.674176 0.138 Uiso 1 1 calc R U . . .
H15C H 0.313517 0.671661 0.628713 0.138 Uiso 1 1 calc R U . . .
C16 C 0.0724(8) 0.5019(4) 0.3185(6) 0.052(3) Uani 1 1 d . . . . .
C17 C 0.0956(9) 0.4498(5) 0.2993(7) 0.072(3) Uani 1 1 d . . . . .
C18 C 0.0477(11) 0.4319(5) 0.2135(8) 0.089(4) Uani 1 1 d . . . . .
H18 H 0.063785 0.396933 0.199018 0.107 Uiso 1 1 calc R U . . .
C19 C -0.0211(10) 0.4618(6) 0.1495(7) 0.079(3) Uani 1 1 d . . . . .
C20 C -0.0438(9) 0.5142(5) 0.1701(6) 0.069(3) Uani 1 1 d . . . . .
H20 H -0.091193 0.536090 0.125739 0.083 Uiso 1 1 calc R U . . .
C21 C 0.0029(8) 0.5334(4) 0.2545(7) 0.056(3) Uani 1 1 d . . . . .
C22 C 0.1684(11) 0.4150(5) 0.3697(9) 0.111(5) Uani 1 1 d . . . . .
H22A H 0.234904 0.433594 0.397474 0.166 Uiso 1 1 calc R U . . .
H22B H 0.179771 0.381348 0.343490 0.166 Uiso 1 1 calc R U . . .
H22C H 0.138282 0.407255 0.414417 0.166 Uiso 1 1 calc R U . . .
C23 C -0.0746(11) 0.4397(6) 0.0544(7) 0.111(5) Uani 1 1 d . . . . .
H23A H -0.022906 0.421785 0.035840 0.166 Uiso 1 1 calc R U . . .
H23B H -0.105968 0.469464 0.014061 0.166 Uiso 1 1 calc R U . . .
H23C H -0.128717 0.414066 0.053282 0.166 Uiso 1 1 calc R U . . .
C24 C -0.0188(10) 0.5902(5) 0.2744(8) 0.089(4) Uani 1 1 d . . . . .
H24A H -0.043826 0.590293 0.323508 0.134 Uiso 1 1 calc R U . . .
H24B H -0.071936 0.605907 0.221995 0.134 Uiso 1 1 calc R U . . .
H24C H 0.045073 0.611449 0.290449 0.134 Uiso 1 1 calc R U . . .
F1 F 0.4072(4) 0.8095(2) 0.4024(3) 0.0563(14) Uani 1 1 d . . . . .
F2 F 0.3877(4) 0.7345(2) 0.2810(3) 0.0625(15) Uani 1 1 d . . . . .
F3 F 0.5180(4) 0.6470(2) 0.3210(3) 0.0614(15) Uani 1 1 d . . . . .
F4 F 0.6649(4) 0.6386(2) 0.4827(3) 0.0591(14) Uani 1 1 d . . . . .
F5 F 0.6849(4) 0.7105(2) 0.6056(3) 0.0547(14) Uani 1 1 d . . . . .
F6 F 0.3427(4) 0.7545(2) 0.5235(3) 0.0636(15) Uani 1 1 d . . . . .
F7 F 0.1774(5) 0.7875(3) 0.5541(4) 0.0777(17) Uani 1 1 d . . . . .
F8 F 0.1795(5) 0.8809(3) 0.6403(4) 0.0774(18) Uani 1 1 d . . . . .
F9 F 0.3570(5) 0.9416(2) 0.6977(3) 0.0717(17) Uani 1 1 d . . . . .
F10 F 0.5236(5) 0.9089(2) 0.6670(3) 0.0609(15) Uani 1 1 d . . . . .
F11 F 0.4519(5) 0.9171(2) 0.4806(3) 0.0635(15) Uani 1 1 d . . . . .
F12 F 0.5435(6) 0.9876(2) 0.4130(4) 0.0835(19) Uani 1 1 d . . . . .
F13 F 0.7433(6) 0.9724(3) 0.4229(4) 0.095(2) Uani 1 1 d . . . . .
F14 F 0.8494(5) 0.8833(2) 0.5071(4) 0.0770(18) Uani 1 1 d . . . . .
F15 F 0.7613(4) 0.8142(2) 0.5819(3) 0.0583(14) Uani 1 1 d . . . . .
F16 F 0.7339(4) 0.8757(2) 0.7182(3) 0.0640(15) Uani 1 1 d . . . . .
F17 F 0.8398(5) 0.8446(3) 0.8820(3) 0.0822(19) Uani 1 1 d . . . . .
F18 F 0.7971(5) 0.7502(3) 0.9434(3) 0.088(2) Uani 1 1 d . . . . .
F19 F 0.6376(5) 0.6888(3) 0.8363(3) 0.0790(18) Uani 1 1 d . . . . .
F20 F 0.5270(5) 0.7198(2) 0.6736(3) 0.0620(15) Uani 1 1 d . . . . .
C25 C 0.5442(7) 0.7635(4) 0.5130(6) 0.047(2) Uani 1 1 d . . . . .
C26 C 0.4728(7) 0.7665(4) 0.4263(6) 0.046(2) Uani 1 1 d . . . . .
C27 C 0.4628(7) 0.7294(4) 0.3631(6) 0.048(2) Uani 1 1 d . . . . .
C28 C 0.5261(9) 0.6867(4) 0.3826(6) 0.054(3) Uani 1 1 d . . . . .
C29 C 0.6004(8) 0.6815(4) 0.4649(6) 0.052(3) Uani 1 1 d . . . . .
C30 C 0.6080(7) 0.7190(4) 0.5267(6) 0.045(2) Uani 1 1 d . . . . .
C31 C 0.4439(8) 0.8315(4) 0.5914(5) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.3519(9) 0.8026(4) 0.5655(6) 0.052(3) Uani 1 1 d . . . . .
C33 C 0.2646(9) 0.8183(5) 0.5800(6) 0.060(3) Uani 1 1 d . . . . .
C34 C 0.2646(9) 0.8664(5) 0.6241(6) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.3534(10) 0.8953(5) 0.6522(6) 0.059(3) Uani 1 1 d . . . . .
C36 C 0.4375(9) 0.8781(4) 0.6360(6) 0.052(3) Uani 1 1 d . . . . .
C37 C 0.6039(8) 0.8627(4) 0.5396(5) 0.050(3) Uani 1 1 d . . . . .
C38 C 0.5521(9) 0.9073(4) 0.4923(6) 0.054(3) Uani 1 1 d . . . . .
C39 C 0.5987(11) 0.9437(5) 0.4557(6) 0.067(3) Uani 1 1 d . . . . .
C40 C 0.6981(12) 0.9363(5) 0.4596(6) 0.070(3) Uani 1 1 d . . . . .
C41 C 0.7523(9) 0.8920(4) 0.5033(6) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.7032(9) 0.8581(4) 0.5401(6) 0.056(3) Uani 1 1 d . . . . .
C43 C 0.6273(8) 0.7981(4) 0.6858(6) 0.051(3) Uani 1 1 d . . . . .
C44 C 0.7066(8) 0.8276(4) 0.7437(6) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.7635(8) 0.8130(6) 0.8285(6) 0.067(3) Uani 1 1 d . . . . .
C46 C 0.7411(9) 0.7653(6) 0.8599(7) 0.065(3) Uani 1 1 d . . . . .
C47 C 0.6616(9) 0.7351(4) 0.8055(7) 0.058(3) Uani 1 1 d . . . . .
C48 C 0.6051(8) 0.7513(4) 0.7218(6) 0.050(3) Uani 1 1 d . . . . .
B1 B 0.5547(9) 0.8138(4) 0.5827(6) 0.048(3) Uani 1 1 d . . . . .
F21 F 0.8735(10) 0.6964(4) 0.7877(13) 0.110(6) Uani 0.69(2) 1 d D U P A 1
C49 C 0.9520(11) 0.7218(5) 0.7728(11) 0.070(4) Uani 0.69(2) 1 d D U P A 1
C50 C 0.9369(10) 0.7436(7) 0.6923(11) 0.069(4) Uani 0.69(2) 1 d D U P A 1
H50 H 0.870900 0.741197 0.645947 0.083 Uiso 0.69(2) 1 calc R U P A 1
C51 C 1.0184(11) 0.7693(8) 0.6786(9) 0.066(5) Uani 0.69(2) 1 d D U P A 1
H51 H 1.008631 0.785201 0.623076 0.079 Uiso 0.69(2) 1 calc R U P A 1
C52 C 1.1147(10) 0.7716(7) 0.7468(9) 0.053(4) Uani 0.69(2) 1 d D U P A 1
H52 H 1.171573 0.788365 0.737653 0.063 Uiso 0.69(2) 1 calc R U P A 1
C53 C 1.1277(12) 0.7496(7) 0.8275(9) 0.069(5) Uani 0.69(2) 1 d D U P A 1
H53 H 1.192662 0.752905 0.874901 0.083 Uiso 0.69(2) 1 calc R U P A 1
C54 C 1.0469(13) 0.7227(8) 0.8402(10) 0.079(5) Uani 0.69(2) 1 d D U P A 1
H54 H 1.057013 0.705267 0.894656 0.095 Uiso 0.69(2) 1 calc R U P A 1
F21A F 0.933(3) 0.7052(15) 0.861(3) 0.145(12) Uani 0.31(2) 1 d D U P A 2
C49A C 0.981(2) 0.733(2) 0.816(2) 0.104(10) Uani 0.31(2) 1 d D U P A 2
C50A C 0.924(2) 0.7462(19) 0.730(2) 0.094(10) Uani 0.31(2) 1 d D U P A 2
H50A H 0.850498 0.742161 0.706534 0.113 Uiso 0.31(2) 1 calc R U P A 2
C51A C 0.976(3) 0.765(3) 0.678(2) 0.101(10) Uani 0.31(2) 1 d D U P A 2
H51A H 0.937994 0.773380 0.617292 0.121 Uiso 0.31(2) 1 calc R U P A 2
C52A C 1.081(4) 0.773(2) 0.713(3) 0.108(11) Uani 0.31(2) 1 d D U P A 2
H52A H 1.114466 0.792158 0.679616 0.129 Uiso 0.31(2) 1 calc R U P A 2
C53A C 1.139(2) 0.754(2) 0.795(3) 0.109(11) Uani 0.31(2) 1 d D U P A 2
H53A H 1.212345 0.754581 0.816192 0.131 Uiso 0.31(2) 1 calc R U P A 2
C54A C 1.088(2) 0.734(3) 0.847(2) 0.110(10) Uani 0.31(2) 1 d D U P A 2
H54A H 1.126509 0.721120 0.904769 0.132 Uiso 0.31(2) 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 Ga1 2.390(2) 3_566 ?
Ga1 P1 2.338(3) . ?
Ga1 N1 1.834(7) . ?
P1 C1 1.781(10) . ?
P1 C8 1.830(11) . ?
P1 C12 1.862(11) . ?
N1 C2 1.387(12) . ?
N1 C16 1.457(11) . ?
C1 C2 1.326(13) . ?
C1 C6 1.534(14) . ?
C2 C3 1.516(14) . ?
C3 H3 1.0000 . ?
C3 C4 1.453(17) . ?
C3 C7 1.547(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.417(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.506(16) . ?
C6 H6 1.0000 . ?
C6 C7 1.620(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.517(16) . ?
C8 C10 1.571(15) . ?
C8 C11 1.534(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.526(15) . ?
C12 C14 1.539(16) . ?
C12 C15 1.527(15) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.401(14) . ?
C16 C21 1.375(13) . ?
C17 C18 1.383(15) . ?
C17 C22 1.496(16) . ?
C18 H18 0.9500 . ?
C18 C19 1.350(16) . ?
C19 C20 1.413(16) . ?
C19 C23 1.551(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.372(14) . ?
C21 C24 1.509(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 C26 1.366(10) . ?
F2 C27 1.366(10) . ?
F3 C28 1.384(10) . ?
F4 C29 1.356(11) . ?
F5 C30 1.351(10) . ?
F6 C32 1.364(11) . ?
F7 C33 1.361(12) . ?
F8 C34 1.345(11) . ?
F9 C35 1.361(12) . ?
F10 C36 1.350(11) . ?
F11 C38 1.350(11) . ?
F12 C39 1.371(13) . ?
F13 C40 1.352(12) . ?
F14 C41 1.340(12) . ?
F15 C42 1.380(11) . ?
F16 C44 1.365(11) . ?
F17 C45 1.349(12) . ?
F18 C46 1.348(11) . ?
F19 C47 1.349(11) . ?
F20 C48 1.334(11) . ?
C25 C26 1.397(12) . ?
C25 C30 1.383(13) . ?
C25 B1 1.660(14) . ?
C26 C27 1.352(13) . ?
C27 C28 1.341(13) . ?
C28 C29 1.363(13) . ?
C29 C30 1.349(13) . ?
C31 C32 1.386(14) . ?
C31 C36 1.391(14) . ?
C31 B1 1.651(15) . ?
C32 C33 1.368(14) . ?
C33 C34 1.399(15) . ?
C34 C35 1.351(15) . ?
C35 C36 1.352(14) . ?
C37 C38 1.392(13) . ?
C37 C42 1.375(14) . ?
C37 B1 1.671(15) . ?
C38 C39 1.370(15) . ?
C39 C40 1.365(16) . ?
C40 C41 1.377(16) . ?
C41 C42 1.354(14) . ?
C43 C44 1.371(13) . ?
C43 C48 1.389(13) . ?
C43 B1 1.657(14) . ?
C44 C45 1.364(14) . ?
C45 C46 1.374(16) . ?
C46 C47 1.360(15) . ?
C47 C48 1.360(13) . ?
F21 C49 1.353(12) . ?
C49 C50 1.361(11) . ?
C49 C54 1.370(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.372(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.381(11) . ?
C54 H54 0.9500 . ?
F21A C49A 1.35(2) . ?
C49A C50A 1.377(15) . ?
C49A C54A 1.371(14) . ?
C50A H50A 0.9500 . ?
C50A C51A 1.377(15) . ?
C51A H51A 0.9500 . ?
C51A C52A 1.372(15) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.375(15) . ?
C53A H53A 0.9500 . ?
C53A C54A 1.373(15) . ?
C54A H54A 0.9500 . ?

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
P1 Ga1 Ga1 141.29(10) . 3_566 ?
N1 Ga1 Ga1 126.4(3) . 3_566 ?
N1 Ga1 P1 92.0(3) . . ?
C1 P1 Ga1 90.5(3) . . ?
C1 P1 C8 110.4(5) . . ?
C1 P1 C12 111.6(5) . . ?
C8 P1 Ga1 113.4(4) . . ?
C8 P1 C12 118.1(5) . . ?
C12 P1 Ga1 109.5(3) . . ?
C2 N1 Ga1 112.7(6) . . ?
C2 N1 C16 118.9(8) . . ?
C16 N1 Ga1 128.1(6) . . ?
C2 C1 P1 118.1(8) . . ?
C2 C1 C6 106.1(9) . . ?
C6 C1 P1 135.7(8) . . ?
N1 C2 C3 125.6(10) . . ?
C1 C2 N1 126.3(9) . . ?
C1 C2 C3 107.7(9) . . ?
C2 C3 H3 114.8 . . ?
C2 C3 C7 98.5(9) . . ?
C4 C3 C2 107.3(9) . . ?
C4 C3 H3 114.8 . . ?
C4 C3 C7 105.0(11) . . ?
C7 C3 H3 114.8 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C5 C4 C3 105.1(13) . . ?
C5 C4 H4A 110.7 . . ?
C5 C4 H4B 110.7 . . ?
C4 C5 H5A 110.5 . . ?
C4 C5 H5B 110.5 . . ?
C4 C5 C6 106.1(11) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.5 . . ?
C6 C5 H5B 110.5 . . ?
C1 C6 H6 116.8 . . ?
C1 C6 C7 98.6(8) . . ?
C5 C6 C1 105.6(9) . . ?
C5 C6 H6 116.8 . . ?
C5 C6 C7 99.5(9) . . ?
C7 C6 H6 116.8 . . ?
C3 C7 C6 88.8(8) . . ?
C3 C7 H7A 113.8 . . ?
C3 C7 H7B 113.8 . . ?
C6 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
H7A C7 H7B 111.1 . . ?
C9 C8 P1 111.9(8) . . ?
C9 C8 C10 110.0(10) . . ?
C9 C8 C11 108.8(9) . . ?
C10 C8 P1 104.4(7) . . ?
C11 C8 P1 113.5(7) . . ?
C11 C8 C10 108.1(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 106.4(7) . . ?
C13 C12 C14 108.5(10) . . ?
C13 C12 C15 109.5(10) . . ?
C14 C12 P1 111.0(8) . . ?
C15 C12 P1 111.7(8) . . ?
C15 C12 C14 109.7(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 118.4(8) . . ?
C21 C16 N1 120.7(9) . . ?
C21 C16 C17 120.9(8) . . ?
C16 C17 C22 120.8(9) . . ?
C18 C17 C16 117.5(10) . . ?
C18 C17 C22 121.7(11) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.8(12) . . ?
C19 C18 H18 118.6 . . ?
C18 C19 C20 118.9(10) . . ?
C18 C19 C23 121.2(12) . . ?
C20 C19 C23 119.9(11) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.7(10) . . ?
C21 C20 H20 120.2 . . ?
C16 C21 C24 120.8(9) . . ?
C20 C21 C16 120.2(9) . . ?
C20 C21 C24 118.9(10) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 B1 120.1(8) . . ?
C30 C25 C26 112.3(8) . . ?
C30 C25 B1 127.1(8) . . ?
F1 C26 C25 118.7(8) . . ?
C27 C26 F1 116.5(8) . . ?
C27 C26 C25 124.7(9) . . ?
C26 C27 F2 120.7(9) . . ?
C28 C27 F2 120.2(9) . . ?
C28 C27 C26 119.1(8) . . ?
C27 C28 F3 121.6(9) . . ?
C27 C28 C29 120.0(9) . . ?
C29 C28 F3 118.4(10) . . ?
F4 C29 C28 119.1(9) . . ?
C30 C29 F4 121.5(9) . . ?
C30 C29 C28 119.5(9) . . ?
F5 C30 C25 120.9(8) . . ?
C29 C30 F5 114.8(8) . . ?
C29 C30 C25 124.3(9) . . ?
C32 C31 C36 111.5(9) . . ?
C32 C31 B1 127.8(9) . . ?
C36 C31 B1 120.4(9) . . ?
F6 C32 C31 121.1(9) . . ?
F6 C32 C33 114.3(10) . . ?
C33 C32 C31 124.6(10) . . ?
F7 C33 C32 121.5(10) . . ?
F7 C33 C34 118.5(10) . . ?
C32 C33 C34 120.0(11) . . ?
F8 C34 C33 119.6(11) . . ?
F8 C34 C35 122.9(10) . . ?
C35 C34 C33 117.4(11) . . ?
C34 C35 F9 118.9(10) . . ?
C34 C35 C36 120.3(11) . . ?
C36 C35 F9 120.8(11) . . ?
F10 C36 C31 117.1(10) . . ?
F10 C36 C35 116.8(10) . . ?
C35 C36 C31 126.1(11) . . ?
C38 C37 B1 127.5(10) . . ?
C42 C37 C38 112.5(10) . . ?
C42 C37 B1 119.6(9) . . ?
F11 C38 C37 121.2(10) . . ?
F11 C38 C39 116.1(10) . . ?
C39 C38 C37 122.7(11) . . ?
C38 C39 F12 119.1(12) . . ?
C40 C39 F12 119.7(11) . . ?
C40 C39 C38 121.1(11) . . ?
F13 C40 C39 120.6(12) . . ?
F13 C40 C41 120.7(13) . . ?
C39 C40 C41 118.7(11) . . ?
F14 C41 C40 120.1(10) . . ?
F14 C41 C42 122.2(10) . . ?
C42 C41 C40 117.7(11) . . ?
C37 C42 F15 118.0(9) . . ?
C41 C42 F15 114.7(10) . . ?
C41 C42 C37 127.2(10) . . ?
C44 C43 C48 114.0(9) . . ?
C44 C43 B1 127.3(9) . . ?
C48 C43 B1 118.7(9) . . ?
F16 C44 C43 120.2(8) . . ?
C45 C44 F16 114.8(10) . . ?
C45 C44 C43 125.0(11) . . ?
F17 C45 C44 121.6(12) . . ?
F17 C45 C46 119.6(10) . . ?
C44 C45 C46 118.8(11) . . ?
F18 C46 C45 119.5(12) . . ?
F18 C46 C47 122.1(12) . . ?
C47 C46 C45 118.4(9) . . ?
F19 C47 C46 118.9(10) . . ?
F19 C47 C48 119.8(11) . . ?
C48 C47 C46 121.3(10) . . ?
F20 C48 C43 120.2(8) . . ?
F20 C48 C47 117.4(9) . . ?
C47 C48 C43 122.4(11) . . ?
C25 B1 C37 102.3(7) . . ?
C31 B1 C25 114.1(8) . . ?
C31 B1 C37 111.9(8) . . ?
C31 B1 C43 102.4(7) . . ?
C43 B1 C25 112.5(8) . . ?
C43 B1 C37 114.1(8) . . ?
F21 C49 C50 120.6(12) . . ?
F21 C49 C54 117.4(12) . . ?
C50 C49 C54 122.0(11) . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.5(11) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(11) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(11) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(11) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 118.6(11) . . ?
C49 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
F21A C49A C50A 117(2) . . ?
F21A C49A C54A 119(2) . . ?
C54A C49A C50A 121.0(17) . . ?
C49A C50A H50A 120.9 . . ?
C51A C50A C49A 118.2(17) . . ?
C51A C50A H50A 120.9 . . ?
C50A C51A H51A 119.7 . . ?
C52A C51A C50A 120.5(18) . . ?
C52A C51A H51A 119.7 . . ?
C51A C52A H52A 119.9 . . ?
C51A C52A C53A 120.2(19) . . ?
C53A C52A H52A 119.9 . . ?
C52A C53A H53A 120.5 . . ?
C54A C53A C52A 119.0(18) . . ?
C54A C53A H53A 120.5 . . ?
C49A C54A C53A 120.0(18) . . ?
C49A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 Ga1 N1 C2 169.5(5) 3_566 . . . ?
Ga1 Ga1 N1 C16 -3.6(9) 3_566 . . . ?
Ga1 P1 C1 C2 -0.3(8) . . . . ?
Ga1 P1 C1 C6 176.8(11) . . . . ?
Ga1 P1 C8 C9 157.4(7) . . . . ?
Ga1 P1 C8 C10 38.4(8) . . . . ?
Ga1 P1 C8 C11 -79.0(8) . . . . ?
Ga1 P1 C12 C13 -47.1(8) . . . . ?
Ga1 P1 C12 C14 70.7(8) . . . . ?
Ga1 P1 C12 C15 -166.6(7) . . . . ?
Ga1 N1 C2 C1 7.1(13) . . . . ?
Ga1 N1 C2 C3 179.5(8) . . . . ?
Ga1 N1 C16 C17 -91.0(11) . . . . ?
Ga1 N1 C16 C21 89.5(11) . . . . ?
P1 Ga1 N1 C2 -5.3(6) . . . . ?
P1 Ga1 N1 C16 -178.3(8) . . . . ?
P1 C1 C2 N1 -4.2(15) . . . . ?
P1 C1 C2 C3 -177.7(7) . . . . ?
P1 C1 C6 C5 113.7(11) . . . . ?
P1 C1 C6 C7 -143.8(10) . . . . ?
N1 C2 C3 C4 -107.8(13) . . . . ?
N1 C2 C3 C7 143.5(10) . . . . ?
N1 C16 C17 C18 -178.3(10) . . . . ?
N1 C16 C17 C22 2.6(17) . . . . ?
N1 C16 C21 C20 178.6(9) . . . . ?
N1 C16 C21 C24 1.9(15) . . . . ?
C1 P1 C8 C9 57.5(9) . . . . ?
C1 P1 C8 C10 -61.4(9) . . . . ?
C1 P1 C8 C11 -178.9(8) . . . . ?
C1 P1 C12 C13 51.5(9) . . . . ?
C1 P1 C12 C14 169.3(8) . . . . ?
C1 P1 C12 C15 -68.0(9) . . . . ?
C1 C2 C3 C4 65.8(13) . . . . ?
C1 C2 C3 C7 -42.9(11) . . . . ?
C1 C6 C7 C3 -54.7(9) . . . . ?
C2 N1 C16 C17 96.4(11) . . . . ?
C2 N1 C16 C21 -83.1(12) . . . . ?
C2 C1 C6 C5 -68.9(11) . . . . ?
C2 C1 C6 C7 33.5(11) . . . . ?
C2 C3 C4 C5 -69.2(13) . . . . ?
C2 C3 C7 C6 57.0(8) . . . . ?
C3 C4 C5 C6 3.5(14) . . . . ?
C4 C3 C7 C6 -53.5(10) . . . . ?
C4 C5 C6 C1 63.8(12) . . . . ?
C4 C5 C6 C7 -37.9(12) . . . . ?
C5 C6 C7 C3 52.9(9) . . . . ?
C6 C1 C2 N1 177.9(9) . . . . ?
C6 C1 C2 C3 4.4(11) . . . . ?
C7 C3 C4 C5 34.9(13) . . . . ?
C8 P1 C1 C2 115.0(9) . . . . ?
C8 P1 C1 C6 -67.9(12) . . . . ?
C8 P1 C12 C13 -179.0(7) . . . . ?
C8 P1 C12 C14 -61.2(10) . . . . ?
C8 P1 C12 C15 61.5(10) . . . . ?
C12 P1 C1 C2 -111.6(9) . . . . ?
C12 P1 C1 C6 65.5(12) . . . . ?
C12 P1 C8 C9 -72.5(9) . . . . ?
C12 P1 C8 C10 168.5(8) . . . . ?
C12 P1 C8 C11 51.1(10) . . . . ?
C16 N1 C2 C1 -179.2(10) . . . . ?
C16 N1 C2 C3 -6.8(14) . . . . ?
C16 C17 C18 C19 -1.5(19) . . . . ?
C17 C16 C21 C20 -0.9(16) . . . . ?
C17 C16 C21 C24 -177.6(11) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 C23 -179.0(13) . . . . ?
C18 C19 C20 C21 -0.9(18) . . . . ?
C19 C20 C21 C16 0.7(16) . . . . ?
C19 C20 C21 C24 177.5(11) . . . . ?
C21 C16 C17 C18 1.2(17) . . . . ?
C21 C16 C17 C22 -177.8(11) . . . . ?
C22 C17 C18 C19 177.6(13) . . . . ?
C23 C19 C20 C21 179.4(11) . . . . ?
F1 C26 C27 F2 -2.4(13) . . . . ?
F1 C26 C27 C28 179.1(8) . . . . ?
F2 C27 C28 F3 0.3(14) . . . . ?
F2 C27 C28 C29 -179.5(8) . . . . ?
F3 C28 C29 F4 1.5(13) . . . . ?
F3 C28 C29 C30 -178.3(8) . . . . ?
F4 C29 C30 F5 1.0(13) . . . . ?
F4 C29 C30 C25 -179.5(8) . . . . ?
F6 C32 C33 F7 0.1(12) . . . . ?
F6 C32 C33 C34 178.7(8) . . . . ?
F7 C33 C34 F8 0.5(13) . . . . ?
F7 C33 C34 C35 177.6(8) . . . . ?
F8 C34 C35 F9 -1.0(13) . . . . ?
F8 C34 C35 C36 178.2(8) . . . . ?
F9 C35 C36 F10 -0.1(12) . . . . ?
F9 C35 C36 C31 179.2(8) . . . . ?
F11 C38 C39 F12 2.1(13) . . . . ?
F11 C38 C39 C40 -176.7(9) . . . . ?
F12 C39 C40 F13 1.0(14) . . . . ?
F12 C39 C40 C41 179.6(8) . . . . ?
F13 C40 C41 F14 -2.4(14) . . . . ?
F13 C40 C41 C42 178.6(8) . . . . ?
F14 C41 C42 F15 0.2(13) . . . . ?
F14 C41 C42 C37 -179.5(9) . . . . ?
F16 C44 C45 F17 0.5(14) . . . . ?
F16 C44 C45 C46 179.7(9) . . . . ?
F17 C45 C46 F18 -1.3(15) . . . . ?
F17 C45 C46 C47 178.0(9) . . . . ?
F18 C46 C47 F19 0.6(15) . . . . ?
F18 C46 C47 C48 179.3(8) . . . . ?
F19 C47 C48 F20 0.2(13) . . . . ?
F19 C47 C48 C43 -178.8(9) . . . . ?
C25 C26 C27 F2 177.2(8) . . . . ?
C25 C26 C27 C28 -1.2(15) . . . . ?
C26 C25 C30 F5 177.2(8) . . . . ?
C26 C25 C30 C29 -2.3(13) . . . . ?
C26 C25 B1 C31 53.6(11) . . . . ?
C26 C25 B1 C37 -67.5(11) . . . . ?
C26 C25 B1 C43 169.6(8) . . . . ?
C26 C27 C28 F3 178.7(8) . . . . ?
C26 C27 C28 C29 -1.0(15) . . . . ?
C27 C28 C29 F4 -178.7(9) . . . . ?
C27 C28 C29 C30 1.5(14) . . . . ?
C28 C29 C30 F5 -179.2(8) . . . . ?
C28 C29 C30 C25 0.3(15) . . . . ?
C30 C25 C26 F1 -177.6(8) . . . . ?
C30 C25 C26 C27 2.8(13) . . . . ?
C30 C25 B1 C31 -134.7(9) . . . . ?
C30 C25 B1 C37 104.2(10) . . . . ?
C30 C25 B1 C43 -18.7(13) . . . . ?
C31 C32 C33 F7 -178.9(8) . . . . ?
C31 C32 C33 C34 -0.3(14) . . . . ?
C32 C31 C36 F10 178.0(7) . . . . ?
C32 C31 C36 C35 -1.2(13) . . . . ?
C32 C31 B1 C25 16.5(13) . . . . ?
C32 C31 B1 C37 132.2(9) . . . . ?
C32 C31 B1 C43 -105.2(10) . . . . ?
C32 C33 C34 F8 -178.1(8) . . . . ?
C32 C33 C34 C35 -1.1(13) . . . . ?
C33 C34 C35 F9 -178.0(7) . . . . ?
C33 C34 C35 C36 1.2(14) . . . . ?
C34 C35 C36 F10 -179.3(8) . . . . ?
C34 C35 C36 C31 0.0(14) . . . . ?
C36 C31 C32 F6 -177.5(7) . . . . ?
C36 C31 C32 C33 1.3(13) . . . . ?
C36 C31 B1 C25 -169.7(8) . . . . ?
C36 C31 B1 C37 -54.1(10) . . . . ?
C36 C31 B1 C43 68.5(10) . . . . ?
C37 C38 C39 F12 -177.5(8) . . . . ?
C37 C38 C39 C40 3.7(15) . . . . ?
C38 C37 C42 F15 -177.4(7) . . . . ?
C38 C37 C42 C41 2.3(14) . . . . ?
C38 C37 B1 C25 104.7(10) . . . . ?
C38 C37 B1 C31 -17.9(12) . . . . ?
C38 C37 B1 C43 -133.6(9) . . . . ?
C38 C39 C40 F13 179.8(8) . . . . ?
C38 C39 C40 C41 -1.6(15) . . . . ?
C39 C40 C41 F14 179.0(9) . . . . ?
C39 C40 C41 C42 0.0(14) . . . . ?
C40 C41 C42 F15 179.2(8) . . . . ?
C40 C41 C42 C37 -0.5(15) . . . . ?
C42 C37 C38 F11 176.6(8) . . . . ?
C42 C37 C38 C39 -3.8(13) . . . . ?
C42 C37 B1 C25 -67.3(10) . . . . ?
C42 C37 B1 C31 170.1(8) . . . . ?
C42 C37 B1 C43 54.4(11) . . . . ?
C43 C44 C45 F17 -179.2(9) . . . . ?
C43 C44 C45 C46 -0.1(16) . . . . ?
C44 C43 C48 F20 177.4(8) . . . . ?
C44 C43 C48 C47 -3.6(13) . . . . ?
C44 C43 B1 C25 132.0(10) . . . . ?
C44 C43 B1 C31 -105.1(10) . . . . ?
C44 C43 B1 C37 16.0(13) . . . . ?
C44 C45 C46 F18 179.5(9) . . . . ?
C44 C45 C46 C47 -1.2(15) . . . . ?
C45 C46 C47 F19 -178.7(9) . . . . ?
C45 C46 C47 C48 0.0(15) . . . . ?
C46 C47 C48 F20 -178.4(9) . . . . ?
C46 C47 C48 C43 2.6(15) . . . . ?
C48 C43 C44 F16 -177.3(8) . . . . ?
C48 C43 C44 C45 2.4(14) . . . . ?
C48 C43 B1 C25 -51.2(11) . . . . ?
C48 C43 B1 C31 71.7(10) . . . . ?
C48 C43 B1 C37 -167.2(8) . . . . ?
B1 C25 C26 F1 -4.7(13) . . . . ?
B1 C25 C26 C27 175.6(9) . . . . ?
B1 C25 C30 F5 5.0(14) . . . . ?
B1 C25 C30 C29 -174.5(9) . . . . ?
B1 C31 C32 F6 -3.4(13) . . . . ?
B1 C31 C32 C33 175.5(8) . . . . ?
B1 C31 C36 F10 3.4(11) . . . . ?
B1 C31 C36 C35 -175.9(8) . . . . ?
B1 C37 C38 F11 4.1(14) . . . . ?
B1 C37 C38 C39 -176.3(9) . . . . ?
B1 C37 C42 F15 -4.3(12) . . . . ?
B1 C37 C42 C41 175.4(9) . . . . ?
B1 C43 C44 F16 -0.4(14) . . . . ?
B1 C43 C44 C45 179.3(9) . . . . ?
B1 C43 C48 F20 0.2(13) . . . . ?
B1 C43 C48 C47 179.2(9) . . . . ?
F21 C49 C50 C51 -179.9(13) . . . . ?
F21 C49 C54 C53 -178.4(14) . . . . ?
C49 C50 C51 C52 1(2) . . . . ?
C50 C49 C54 C53 4(2) . . . . ?
C50 C51 C52 C53 -2(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C49 -5(3) . . . . ?
C54 C49 C50 C51 -2(2) . . . . ?
F21A C49A C50A C51A -168(5) . . . . ?
F21A C49A C54A C53A 169(5) . . . . ?
C49A C50A C51A C52A -3(8) . . . . ?
C50A C49A C54A C53A 7(9) . . . . ?
C50A C51A C52A C53A 11(9) . . . . ?
C51A C52A C53A C54A -10(9) . . . . ?
C52A C53A C54A C49A 1(9) . . . . ?
C54A C49A C50A C51A -6(7) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 1000'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mitegen tip in Paratone oil.'
_olex2_submission_original_sample_id MAB311
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.671
_vrf_PLAT088_mc24012             
;
PROBLEM: Poor Data / Parameter Ratio ....................       6.97 Note  
RESPONSE: Weakly diffracting crystal; radiation decay prevented using longer exposures
;
_vrf_PLAT341_mc24012             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01634 Ang.  
RESPONSE: Weakly diffracting crystal; radiation decay prevented using longer exposures
;
_vrf_THETM01_mc24012             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weakly diffracting crystal; radiation decay prevented using longer exposures
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_rjs311
_database_code_depnum_ccdc_archive 'CCDC 2384333'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H78 Ga2 N2 P2, C6 D6'
_chemical_formula_sum            'C56 H78 D6 Ga2 N2 P2'
_chemical_formula_weight         992.66
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N P Ga'
_chemical_oxdiff_usercomment     '@ 120 K, Ga(I) + ethene'
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'
D D 0.0000 0.0000 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   28.6854(12)
_cell_length_b                   8.5990(3)
_cell_length_c                   21.4708(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5296.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7387
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.9400
_cell_measurement_theta_min      3.7680
_shelx_estimated_absorpt_T_max   0.842
_shelx_estimated_absorpt_T_min   0.724
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.388
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
29 2 -21 0.1173
23 -6 -19 0.1032
1 -12 -4 0.1370
-29 -1 21 0.0612
-1 0 -30 0.0860
-8 -10 -17 0.1404
-5 -8 23 0.0731
4 4 29 0.0733
31 5 14 0.1296
19 -8 17 0.0443
-32 0 -19 0.0788
-19 11 2 0.1684
-37 4 7 0.1086
19 0 -27 0.0879
16 -5 -25 0.0900
4 8 23 0.0900
8 9 -20 0.1305

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
28.7603 2.1015 -20.6228 -0.7778 0.4757 0.4107
23.4142 -6.4716 -18.6526 -0.8105 0.4966 -0.3106
1.3219 -12.0247 -3.7081 -0.2984 0.1837 -0.9366
-28.9213 -1.1816 20.9504 0.8024 -0.4908 -0.3396
-1.4523 0.0677 -30.2403 -0.9512 -0.2823 0.1243
-8.3218 -9.6389 -17.2703 -0.6430 -0.1902 -0.7419
-4.7703 -7.6522 23.1928 0.6512 0.1938 -0.7337
4.2013 3.5794 28.7421 0.9417 0.2792 0.1879
30.9014 5.3894 14.1687 0.3626 0.7604 0.5388
18.7218 -8.1581 17.4549 0.3364 0.7070 -0.6221
-31.5438 0.2619 -18.9388 -0.4291 -0.9004 -0.0714
-18.7550 10.7087 2.0470 0.3197 -0.5872 0.7437
-37.1244 3.9237 6.9680 0.4760 -0.8757 0.0817
19.1436 0.4402 -26.6336 -0.9413 0.2258 0.2510
15.6400 -4.5797 -25.4584 -0.9578 0.2294 -0.1735
3.5169 7.7322 23.1612 0.8281 0.1543 0.5389
8.2397 8.6689 -20.2308 -0.5611 -0.1035 0.8213

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29105
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.546
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         3.325
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -65.00  12.00   1.00   30.00    --  -19.31 109.00 -29.00   77
  2  ω    -15.00  89.00   1.00   30.00    --   21.19  19.00-142.00  104
  3  ω      6.00  38.00   1.00   30.00    --   21.19  77.00-180.00   32
  4  ω     -7.00  25.00   1.00   30.00    --   21.19  77.00 150.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0053373000
_diffrn_orient_matrix_UB_12      0.0144357000
_diffrn_orient_matrix_UB_13      0.0317446000
_diffrn_orient_matrix_UB_21      0.0235128000
_diffrn_orient_matrix_UB_22      -0.0152146000
_diffrn_orient_matrix_UB_23      0.0081724000
_diffrn_orient_matrix_UB_31      0.0054443000
_diffrn_orient_matrix_UB_32      0.0797812000
_diffrn_orient_matrix_UB_33      -0.0041923000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.216
_reflns_Friedel_fraction_full    0.270
_reflns_Friedel_fraction_max     0.199
_reflns_number_gt                7592
_reflns_number_total             8872
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.490(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         8872
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.6456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0828
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.510(12)
 0.490(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C6A-C2A \\sim C6-C2
 with sigma of 0.02
 C6A-C5A \\sim C6-C5
 with sigma of 0.02
 C7-C2A \\sim C2-C1
 with sigma of 0.02
 C3A-C2A \\sim C3-C2
 with sigma of 0.02
 C5A-C1 \\sim C7-C5
 with sigma of 0.02
 C4A-C3A \\sim C4-C3
 with sigma of 0.02
 C5A-C4A \\sim C5-C4
 with sigma of 0.02
 C28A-C27A \\sim C28-C27
 with sigma of 0.02
 C30A-C26 \\sim C30-C29
 with sigma of 0.02
 C28A-C26 \\sim C29-C28
 with sigma of 0.02
 C29-C27A \\sim C27-C26
 with sigma of 0.02
 C30A-C29 \\sim C30-C26
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C3A, C5A, C2A, C4A, C6A, C1, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C27A, C30A, C28A, C26, C29
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(C2A)=Sof(H2A)=Sof(C5A)=Sof(H5A)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C2)=Sof(H2)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Sof(H26A)=Sof(H29A)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(2)
 Sof(H26)=Sof(H29)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26(H26), C26(H26A), C29(H29), C29(H29A), C2(H2), C5(H5), C2A(H2A), C5A(H5A)
6.b Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C4(H4A,H4B), C3(H3A,H3B), C6(H6A,H6B),
 C30(H30A,H30B), C27(H27A,H27B), C28(H28A,H28B), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
  C6A(H6AA,H6AB), C27A(H27C,H27D), C28A(H28C,H28D), C30A(H30C,H30D)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C44(H44), C42(H42), C51(D51), C53(D53), C52(D52),
 C56(D56), C54(D54), C55(D55)
6.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C15(H15A,H15B,
 H15C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C38(H38A,H38B,H38C), C14(H14A,
 H14B,H14C), C46(H46A,H46B,H46C), C23(H23A,H23B,H23C), C34(H34A,H34B,H34C),
 C47(H47A,H47B,H47C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C37(H37A,H37B,H37C),
  C48(H48A,H48B,H48C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.63430(2) 0.64888(5) 0.67335(2) 0.01545(10) Uani 1 1 d . . . . .
Ga2 Ga 0.62845(2) 0.67602(5) 0.55862(2) 0.01707(10) Uani 1 1 d . . . . .
P2 P 0.69067(4) 0.77109(12) 0.49094(6) 0.0182(2) Uani 1 1 d . . . . .
P1 P 0.56712(4) 0.61084(12) 0.74283(6) 0.0181(2) Uani 1 1 d . . . . .
N1 N 0.66507(11) 0.7428(4) 0.74732(19) 0.0174(8) Uani 1 1 d . . . . .
N2 N 0.58558(12) 0.7675(4) 0.49654(19) 0.0234(9) Uani 1 1 d . . . . .
C49 C 0.65853(15) 0.4452(5) 0.6367(2) 0.0236(10) Uani 1 1 d . . . . .
H49A H 0.692721 0.447565 0.630493 0.028 Uiso 1 1 calc R U . . .
H49B H 0.650124 0.354777 0.662934 0.028 Uiso 1 1 calc R U . . .
C16 C 0.71263(14) 0.7913(4) 0.7480(2) 0.0171(9) Uani 1 1 d . . . . .
C40 C 0.53630(15) 0.7662(5) 0.5031(2) 0.0233(11) Uani 1 1 d . . . . .
C31 C 0.65275(15) 0.8680(5) 0.4396(2) 0.0192(9) Uani 1 1 d . . . . .
C21 C 0.72405(14) 0.9486(5) 0.7379(2) 0.0185(9) Uani 1 1 d . . . . .
C17 C 0.74808(14) 0.6810(5) 0.7565(2) 0.0192(9) Uani 1 1 d . . . . .
C32 C 0.72273(16) 0.6133(5) 0.4474(2) 0.0260(10) Uani 1 1 d . . . . .
C25 C 0.60581(15) 0.8519(4) 0.4507(2) 0.0204(10) Uani 1 1 d . . . . .
C50 C 0.63224(16) 0.4440(5) 0.5745(2) 0.0274(11) Uani 1 1 d . . . . .
H50A H 0.600951 0.396466 0.578570 0.033 Uiso 1 1 calc R U . . .
H50B H 0.650022 0.389566 0.541548 0.033 Uiso 1 1 calc R U . . .
C12 C 0.51377(15) 0.7265(5) 0.7239(2) 0.0246(11) Uani 1 1 d . . . . .
C45 C 0.51198(16) 0.8983(5) 0.5250(3) 0.0287(11) Uani 1 1 d . . . . .
C20 C 0.77110(15) 0.9920(5) 0.7371(2) 0.0224(10) Uani 1 1 d . . . . .
H20 H 0.778875 1.098265 0.730859 0.027 Uiso 1 1 calc R U . . .
C39 C 0.69697(16) 1.0347(5) 0.5597(3) 0.0362(12) Uani 1 1 d . . . . .
H39A H 0.675706 0.979315 0.587665 0.054 Uiso 1 1 calc R U . . .
H39B H 0.678915 1.088452 0.527443 0.054 Uiso 1 1 calc R U . . .
H39C H 0.715048 1.110861 0.583520 0.054 Uiso 1 1 calc R U . . .
C19 C 0.80667(14) 0.8848(5) 0.7450(2) 0.0231(10) Uani 1 1 d . . . . .
C18 C 0.79434(14) 0.7307(5) 0.7546(2) 0.0214(10) Uani 1 1 d . . . . .
H18 H 0.818374 0.655955 0.760096 0.026 Uiso 1 1 calc R U . . .
C44 C 0.46382(16) 0.8900(5) 0.5303(3) 0.0328(12) Uani 1 1 d . . . . .
H44 H 0.447331 0.979064 0.544372 0.039 Uiso 1 1 calc R U . . .
C36 C 0.73037(14) 0.9175(5) 0.5288(2) 0.0249(10) Uani 1 1 d . . . . .
C22 C 0.73607(15) 0.5127(5) 0.7689(3) 0.0297(12) Uani 1 1 d . . . . .
H22A H 0.722022 0.503175 0.810282 0.045 Uiso 1 1 calc R U . . .
H22B H 0.764492 0.449602 0.766973 0.045 Uiso 1 1 calc R U . . .
H22C H 0.713926 0.476142 0.737334 0.045 Uiso 1 1 calc R U . . .
C41 C 0.51151(15) 0.6307(5) 0.4882(2) 0.0233(10) Uani 1 1 d . . . . .
C33 C 0.68487(17) 0.5174(5) 0.4155(2) 0.0339(12) Uani 1 1 d . . . . .
H33A H 0.662616 0.480049 0.446785 0.051 Uiso 1 1 calc R U . . .
H33B H 0.699135 0.428284 0.394391 0.051 Uiso 1 1 calc R U . . .
H33C H 0.668545 0.582132 0.384969 0.051 Uiso 1 1 calc R U . . .
C15 C 0.53277(17) 0.8848(5) 0.7025(3) 0.0409(16) Uani 1 1 d . . . . .
H15A H 0.553073 0.927854 0.734916 0.061 Uiso 1 1 calc R U . . .
H15B H 0.506732 0.956163 0.694992 0.061 Uiso 1 1 calc R U . . .
H15C H 0.550636 0.871405 0.663966 0.061 Uiso 1 1 calc R U . . .
C26 C 0.58082(16) 0.9371(5) 0.3984(2) 0.0295(11) Uani 1 1 d D . . . .
H26 H 0.547595 0.967288 0.405655 0.035 Uiso 0.748(6) 1 calc R U P A 1
H26A H 0.547364 0.908261 0.392193 0.035 Uiso 0.252(6) 1 calc R U P A 2
C42 C 0.46345(16) 0.6289(5) 0.4954(2) 0.0283(11) Uani 1 1 d . . . . .
H42 H 0.446897 0.536159 0.485960 0.034 Uiso 1 1 calc R U . . .
C35 C 0.74951(18) 0.5071(6) 0.4929(3) 0.0402(14) Uani 1 1 d . . . . .
H35A H 0.775348 0.565320 0.511563 0.060 Uiso 1 1 calc R U . . .
H35B H 0.761836 0.417133 0.470242 0.060 Uiso 1 1 calc R U . . .
H35C H 0.728371 0.471416 0.525776 0.060 Uiso 1 1 calc R U . . .
C43 C 0.43885(16) 0.7570(6) 0.5158(3) 0.0303(11) Uani 1 1 d . . . . .
C29 C 0.65779(16) 0.9631(5) 0.3797(2) 0.0279(10) Uani 1 1 d D . . . .
H29 H 0.688344 1.018048 0.375373 0.033 Uiso 0.748(6) 1 calc R U P A 1
H29A H 0.687364 0.949366 0.355645 0.033 Uiso 0.252(6) 1 calc R U P A 2
C24 C 0.68687(15) 1.0693(5) 0.7301(2) 0.0255(11) Uani 1 1 d . . . . .
H24A H 0.659461 1.022285 0.710376 0.038 Uiso 1 1 calc R U . . .
H24B H 0.698618 1.153820 0.703782 0.038 Uiso 1 1 calc R U . . .
H24C H 0.678192 1.110830 0.770970 0.038 Uiso 1 1 calc R U . . .
C38 C 0.76016(17) 0.8402(6) 0.5784(3) 0.0363(13) Uani 1 1 d . . . . .
H38A H 0.783523 0.773648 0.558425 0.055 Uiso 1 1 calc R U . . .
H38B H 0.740301 0.776867 0.605533 0.055 Uiso 1 1 calc R U . . .
H38C H 0.775859 0.920158 0.603232 0.055 Uiso 1 1 calc R U . . .
C14 C 0.48597(15) 0.6538(5) 0.6703(3) 0.0323(11) Uani 1 1 d . . . . .
H14A H 0.507173 0.627555 0.636072 0.048 Uiso 1 1 calc R U . . .
H14B H 0.462532 0.728051 0.655530 0.048 Uiso 1 1 calc R U . . .
H14C H 0.470424 0.559155 0.685006 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5855(2) 0.8381(7) 0.1498(3) 0.0493(16) Uani 1 1 d . . . . .
D51 D 0.554729 0.851086 0.165489 0.059 Uiso 1 1 calc R U . . .
C1 C 0.64041(15) 0.7430(6) 0.8001(2) 0.0278(10) Uani 1 1 d D . . . .
C46 C 0.53714(16) 0.4890(5) 0.4630(3) 0.0324(12) Uani 1 1 d . . . . .
H46A H 0.514504 0.408227 0.451904 0.049 Uiso 1 1 calc R U . . .
H46B H 0.558405 0.448933 0.494911 0.049 Uiso 1 1 calc R U . . .
H46C H 0.555015 0.518537 0.425934 0.049 Uiso 1 1 calc R U . . .
C8 C 0.55197(16) 0.4016(5) 0.7589(3) 0.0342(13) Uani 1 1 d . . . . .
C23 C 0.85739(14) 0.9333(6) 0.7433(3) 0.0355(13) Uani 1 1 d . . . . .
H23A H 0.859548 1.043493 0.731940 0.053 Uiso 1 1 calc R U . . .
H23B H 0.874070 0.870543 0.712414 0.053 Uiso 1 1 calc R U . . .
H23C H 0.871383 0.917459 0.784453 0.053 Uiso 1 1 calc R U . . .
C53 C 0.6637(2) 0.9311(6) 0.1399(3) 0.0427(14) Uani 1 1 d . . . . .
D53 D 0.686521 1.008608 0.147686 0.051 Uiso 1 1 calc R U . . .
C34 C 0.75642(17) 0.6756(6) 0.3977(3) 0.0366(13) Uani 1 1 d . . . . .
H34A H 0.740999 0.757651 0.373646 0.055 Uiso 1 1 calc R U . . .
H34B H 0.765506 0.590745 0.369754 0.055 Uiso 1 1 calc R U . . .
H34C H 0.784245 0.718110 0.417990 0.055 Uiso 1 1 calc R U . . .
C47 C 0.38637(16) 0.7516(7) 0.5234(3) 0.0464(15) Uani 1 1 d . . . . .
H47A H 0.378660 0.708981 0.564515 0.070 Uiso 1 1 calc R U . . .
H47B H 0.372888 0.685246 0.490992 0.070 Uiso 1 1 calc R U . . .
H47C H 0.373624 0.856892 0.519781 0.070 Uiso 1 1 calc R U . . .
C9 C 0.59518(18) 0.3323(6) 0.7919(3) 0.0470(16) Uani 1 1 d . . . . .
H9A H 0.623522 0.366859 0.770472 0.070 Uiso 1 1 calc R U . . .
H9B H 0.593464 0.218509 0.790793 0.070 Uiso 1 1 calc R U . . .
H9C H 0.595932 0.367652 0.835255 0.070 Uiso 1 1 calc R U . . .
C13 C 0.48203(16) 0.7532(6) 0.7805(3) 0.0401(14) Uani 1 1 d . . . . .
H13A H 0.467551 0.654577 0.792722 0.060 Uiso 1 1 calc R U . . .
H13B H 0.457697 0.828523 0.769722 0.060 Uiso 1 1 calc R U . . .
H13C H 0.500598 0.793552 0.815265 0.060 Uiso 1 1 calc R U . . .
C52 C 0.6188(2) 0.9494(7) 0.1615(3) 0.0507(16) Uani 1 1 d . . . . .
D52 D 0.610808 1.039720 0.184602 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5811(3) 0.8687(10) 0.8939(4) 0.046(2) Uani 0.760(8) 1 d D . P B 1
H4A H 0.570875 0.884112 0.937536 0.055 Uiso 0.760(8) 1 calc R U P B 1
H4B H 0.558992 0.922448 0.865761 0.055 Uiso 0.760(8) 1 calc R U P B 1
C7 C 0.59495(16) 0.6922(6) 0.8076(2) 0.0338(12) Uani 1 1 d D . . . .
C37 C 0.76083(18) 1.0047(6) 0.4820(3) 0.0409(14) Uani 1 1 d . . . . .
H37A H 0.777098 1.089777 0.503261 0.061 Uiso 1 1 calc R U . . .
H37B H 0.741200 1.047356 0.448794 0.061 Uiso 1 1 calc R U . . .
H37C H 0.783728 0.933075 0.464039 0.061 Uiso 1 1 calc R U . . .
C48 C 0.53788(19) 1.0456(5) 0.5417(3) 0.0488(17) Uani 1 1 d . . . . .
H48A H 0.568064 1.018827 0.560211 0.073 Uiso 1 1 calc R U . . .
H48B H 0.519484 1.105680 0.571745 0.073 Uiso 1 1 calc R U . . .
H48C H 0.542866 1.107852 0.504078 0.073 Uiso 1 1 calc R U . . .
C11 C 0.54518(19) 0.3160(5) 0.6968(3) 0.0510(19) Uani 1 1 d . . . . .
H11A H 0.519450 0.363985 0.673685 0.076 Uiso 1 1 calc R U . . .
H11B H 0.537910 0.206532 0.704841 0.076 Uiso 1 1 calc R U . . .
H11C H 0.573860 0.323044 0.672110 0.076 Uiso 1 1 calc R U . . .
C56 C 0.59643(19) 0.7092(6) 0.1159(3) 0.0433(13) Uani 1 1 d . . . . .
D56 D 0.573246 0.633494 0.107007 0.052 Uiso 1 1 calc R U . . .
C54 C 0.67497(19) 0.7996(6) 0.1071(3) 0.0442(15) Uani 1 1 d . . . . .
D54 D 0.706051 0.784347 0.093118 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6317(3) 0.9287(9) 0.8841(4) 0.042(2) Uani 0.760(8) 1 d D . P B 1
H3A H 0.633040 1.006800 0.850257 0.050 Uiso 0.760(8) 1 calc R U P B 1
H3B H 0.644269 0.975355 0.922769 0.050 Uiso 0.760(8) 1 calc R U P B 1
C2 C 0.6589(2) 0.7796(9) 0.8662(3) 0.0307(18) Uani 0.760(8) 1 d D . P B 1
H2 H 0.693491 0.783310 0.871300 0.037 Uiso 0.760(8) 1 calc R U P B 1
C5 C 0.5845(2) 0.6971(9) 0.8782(4) 0.036(2) Uani 0.760(8) 1 d D . P B 1
H5 H 0.557855 0.630993 0.892559 0.043 Uiso 0.760(8) 1 calc R U P B 1
C6 C 0.6324(3) 0.6576(10) 0.9064(4) 0.041(2) Uani 0.760(8) 1 d D . P B 1
H6A H 0.642275 0.549453 0.897758 0.049 Uiso 0.760(8) 1 calc R U P B 1
H6B H 0.634163 0.679565 0.951587 0.049 Uiso 0.760(8) 1 calc R U P B 1
C30 C 0.6162(2) 1.0698(7) 0.3856(4) 0.0312(18) Uani 0.748(6) 1 d D . P A 1
H30A H 0.609397 1.127037 0.346602 0.037 Uiso 0.748(6) 1 calc R U P A 1
H30B H 0.619020 1.143281 0.420862 0.037 Uiso 0.748(6) 1 calc R U P A 1
C27 C 0.5919(2) 0.8342(8) 0.3381(3) 0.0324(18) Uani 0.748(6) 1 d D . P A 1
H27A H 0.585699 0.722915 0.346414 0.039 Uiso 0.748(6) 1 calc R U P A 1
H27B H 0.572550 0.867970 0.302420 0.039 Uiso 0.748(6) 1 calc R U P A 1
C10 C 0.5093(2) 0.3791(7) 0.7998(4) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.512876 0.440053 0.838066 0.100 Uiso 1 1 calc R U . . .
H10B H 0.506128 0.268717 0.810396 0.100 Uiso 1 1 calc R U . . .
H10C H 0.481483 0.413866 0.777350 0.100 Uiso 1 1 calc R U . . .
C55 C 0.6414(2) 0.6893(6) 0.0944(3) 0.0461(16) Uani 1 1 d . . . . .
D55 D 0.649179 0.599544 0.070839 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6448(2) 0.8609(8) 0.3240(3) 0.0312(17) Uani 0.748(6) 1 d D . P A 1
H28A H 0.662453 0.762029 0.323814 0.037 Uiso 0.748(6) 1 calc R U P A 1
H28B H 0.649531 0.915714 0.283965 0.037 Uiso 0.748(6) 1 calc R U P A 1
C3A C 0.6034(6) 0.677(2) 0.9182(10) 0.027(3) Uani 0.240(8) 1 d D . P B 2
H3AA H 0.597530 0.564615 0.911371 0.032 Uiso 0.240(8) 1 calc R U P B 2
H3AB H 0.593615 0.705267 0.960959 0.032 Uiso 0.240(8) 1 calc R U P B 2
C4A C 0.6553(6) 0.719(2) 0.9063(10) 0.026(3) Uani 0.240(8) 1 d D . P B 2
H4AA H 0.670467 0.756343 0.944907 0.031 Uiso 0.240(8) 1 calc R U P B 2
H4AB H 0.672763 0.628514 0.890055 0.031 Uiso 0.240(8) 1 calc R U P B 2
C6A C 0.6062(7) 0.930(2) 0.8764(11) 0.023(3) Uani 0.240(8) 1 d D . P B 2
H6AA H 0.606371 0.969981 0.919578 0.028 Uiso 0.240(8) 1 calc R U P B 2
H6AB H 0.596553 1.012082 0.846805 0.028 Uiso 0.240(8) 1 calc R U P B 2
C2A C 0.5786(7) 0.778(2) 0.8689(8) 0.026(3) Uani 0.240(8) 1 d D . P B 2
H2A H 0.544076 0.787339 0.874111 0.031 Uiso 0.240(8) 1 calc R U P B 2
C5A C 0.6525(7) 0.849(2) 0.8577(9) 0.022(3) Uani 0.240(8) 1 d D . P B 2
H5A H 0.680512 0.916838 0.853560 0.026 Uiso 0.240(8) 1 calc R U P B 2
C27A C 0.6432(6) 1.1318(18) 0.3950(10) 0.031(4) Uani 0.252(6) 1 d D . P A 2
H27C H 0.647200 1.200585 0.358417 0.037 Uiso 0.252(6) 1 calc R U P A 2
H27D H 0.661470 1.173736 0.430270 0.037 Uiso 0.252(6) 1 calc R U P A 2
C28A C 0.5904(6) 1.1151(17) 0.4127(9) 0.028(3) Uani 0.252(6) 1 d D . P A 2
H28C H 0.570584 1.183392 0.386697 0.034 Uiso 0.252(6) 1 calc R U P A 2
H28D H 0.585083 1.139457 0.457177 0.034 Uiso 0.252(6) 1 calc R U P A 2
C30A C 0.6107(6) 0.911(2) 0.3460(8) 0.032(3) Uani 0.252(6) 1 d D . P A 2
H30C H 0.602809 0.978921 0.310162 0.038 Uiso 0.252(6) 1 calc R U P A 2
H30D H 0.611290 0.801123 0.332755 0.038 Uiso 0.252(6) 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 Ga2 2.4799(7) . ?
Ga1 P1 2.4589(13) . ?
Ga1 N1 1.988(4) . ?
Ga1 C49 2.043(4) . ?
Ga2 P2 2.4423(13) . ?
Ga2 N2 1.977(4) . ?
Ga2 C50 2.027(4) . ?
P2 C31 1.758(4) . ?
P2 C32 1.886(4) . ?
P2 C36 1.882(4) . ?
P1 C12 1.870(4) . ?
P1 C8 1.883(4) . ?
P1 C7 1.749(5) . ?
N1 C16 1.427(5) . ?
N1 C1 1.335(6) . ?
N2 C40 1.421(5) . ?
N2 C25 1.353(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.533(6) . ?
C16 C21 1.408(5) . ?
C16 C17 1.402(5) . ?
C40 C45 1.413(6) . ?
C40 C41 1.402(6) . ?
C31 C25 1.374(6) . ?
C31 C29 1.532(6) . ?
C21 C20 1.401(6) . ?
C21 C24 1.498(5) . ?
C17 C18 1.395(6) . ?
C17 C22 1.511(6) . ?
C32 C33 1.526(7) . ?
C32 C35 1.542(7) . ?
C32 C34 1.537(7) . ?
C25 C26 1.521(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C12 C15 1.536(6) . ?
C12 C14 1.533(7) . ?
C12 C13 1.537(7) . ?
C45 C44 1.388(6) . ?
C45 C48 1.512(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C36 1.541(6) . ?
C19 C18 1.387(6) . ?
C19 C23 1.514(6) . ?
C18 H18 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.384(7) . ?
C36 C38 1.519(6) . ?
C36 C37 1.528(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C41 C42 1.387(6) . ?
C41 C46 1.522(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C26 H26 1.0000 . ?
C26 H26A 1.0000 . ?
C26 C30 1.552(7) . ?
C26 C27 1.600(9) . ?
C26 C28A 1.585(15) . ?
C26 C30A 1.432(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 C47 1.515(6) . ?
C29 H29 1.0000 . ?
C29 H29A 1.0000 . ?
C29 C30 1.511(8) . ?
C29 C28 1.530(8) . ?
C29 C27A 1.545(15) . ?
C29 C30A 1.595(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C51 D51 0.9500 . ?
C51 C52 1.376(8) . ?
C51 C56 1.364(8) . ?
C1 C7 1.385(6) . ?
C1 C2 1.548(8) . ?
C1 C5A 1.573(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C8 C9 1.547(7) . ?
C8 C11 1.536(8) . ?
C8 C10 1.518(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C53 D53 0.9500 . ?
C53 C52 1.376(7) . ?
C53 C54 1.371(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C52 D52 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.556(10) . ?
C4 C5 1.517(10) . ?
C7 C5 1.546(9) . ?
C7 C2A 1.578(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C56 D56 0.9500 . ?
C56 C55 1.379(7) . ?
C54 D54 0.9500 . ?
C54 C55 1.379(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.549(9) . ?
C2 H2 1.0000 . ?
C2 C6 1.556(10) . ?
C5 H5 1.0000 . ?
C5 C6 1.539(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.562(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C55 D55 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.553(19) . ?
C3A C2A 1.543(19) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.528(19) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C2A 1.54(2) . ?
C6A C5A 1.551(19) . ?
C2A H2A 1.0000 . ?
C5A H5A 1.0000 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.566(18) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?

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
P1 Ga1 Ga2 124.21(4) . . ?
N1 Ga1 Ga2 141.74(10) . . ?
N1 Ga1 P1 85.26(11) . . ?
N1 Ga1 C49 120.34(16) . . ?
C49 Ga1 Ga2 73.79(13) . . ?
C49 Ga1 P1 112.74(13) . . ?
P2 Ga2 Ga1 124.97(4) . . ?
N2 Ga2 Ga1 138.53(12) . . ?
N2 Ga2 P2 85.42(11) . . ?
N2 Ga2 C50 122.57(17) . . ?
C50 Ga2 Ga1 74.72(14) . . ?
C50 Ga2 P2 112.98(14) . . ?
C31 P2 Ga2 94.56(15) . . ?
C31 P2 C32 109.4(2) . . ?
C31 P2 C36 109.1(2) . . ?
C32 P2 Ga2 114.21(15) . . ?
C36 P2 Ga2 114.16(16) . . ?
C36 P2 C32 113.6(2) . . ?
C12 P1 Ga1 116.01(16) . . ?
C12 P1 C8 111.1(2) . . ?
C8 P1 Ga1 114.77(16) . . ?
C7 P1 Ga1 94.10(17) . . ?
C7 P1 C12 109.5(2) . . ?
C7 P1 C8 110.0(3) . . ?
C16 N1 Ga1 123.4(3) . . ?
C1 N1 Ga1 116.3(3) . . ?
C1 N1 C16 119.9(4) . . ?
C40 N2 Ga2 123.3(3) . . ?
C25 N2 Ga2 115.9(3) . . ?
C25 N2 C40 120.2(4) . . ?
Ga1 C49 H49A 111.8 . . ?
Ga1 C49 H49B 111.8 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 Ga1 100.0(3) . . ?
C50 C49 H49A 111.8 . . ?
C50 C49 H49B 111.8 . . ?
C21 C16 N1 120.1(3) . . ?
C17 C16 N1 119.8(3) . . ?
C17 C16 C21 120.1(4) . . ?
C45 C40 N2 121.2(4) . . ?
C41 C40 N2 119.2(4) . . ?
C41 C40 C45 119.6(4) . . ?
C25 C31 P2 116.7(3) . . ?
C25 C31 C29 107.0(4) . . ?
C29 C31 P2 136.1(3) . . ?
C16 C21 C24 121.2(4) . . ?
C20 C21 C16 118.8(4) . . ?
C20 C21 C24 120.0(4) . . ?
C16 C17 C22 120.4(4) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 C22 121.0(4) . . ?
C33 C32 P2 105.3(3) . . ?
C33 C32 C35 108.6(4) . . ?
C33 C32 C34 108.9(4) . . ?
C35 C32 P2 110.8(4) . . ?
C34 C32 P2 113.6(3) . . ?
C34 C32 C35 109.5(4) . . ?
N2 C25 C31 126.9(4) . . ?
N2 C25 C26 126.4(4) . . ?
C31 C25 C26 106.6(4) . . ?
Ga2 C50 H50A 111.9 . . ?
Ga2 C50 H50B 111.9 . . ?
C49 C50 Ga2 99.6(3) . . ?
C49 C50 H50A 111.9 . . ?
C49 C50 H50B 111.9 . . ?
H50A C50 H50B 109.6 . . ?
C15 C12 P1 104.2(3) . . ?
C15 C12 C13 108.3(4) . . ?
C14 C12 P1 111.8(3) . . ?
C14 C12 C15 108.8(4) . . ?
C14 C12 C13 110.3(4) . . ?
C13 C12 P1 113.1(3) . . ?
C40 C45 C48 120.7(4) . . ?
C44 C45 C40 118.5(4) . . ?
C44 C45 C48 120.9(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 C23 121.4(4) . . ?
C18 C19 C23 120.8(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.7(4) . . ?
C19 C18 H18 118.7 . . ?
C45 C44 H44 118.7 . . ?
C43 C44 C45 122.6(4) . . ?
C43 C44 H44 118.7 . . ?
C39 C36 P2 104.3(3) . . ?
C38 C36 P2 110.5(3) . . ?
C38 C36 C39 109.5(4) . . ?
C38 C36 C37 110.7(4) . . ?
C37 C36 P2 113.0(4) . . ?
C37 C36 C39 108.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C40 C41 C46 120.1(4) . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 C46 120.7(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C25 C26 H26 117.4 . . ?
C25 C26 H26A 115.6 . . ?
C25 C26 C30 100.2(4) . . ?
C25 C26 C27 103.7(4) . . ?
C25 C26 C28A 103.9(7) . . ?
C30 C26 H26 117.4 . . ?
C30 C26 C27 97.6(5) . . ?
C27 C26 H26 117.4 . . ?
C28A C26 H26A 115.6 . . ?
C30A C26 C25 102.9(8) . . ?
C30A C26 H26A 115.6 . . ?
C30A C26 C28A 101.3(11) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.3(4) . . ?
C43 C42 H42 118.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C44 C43 C47 121.0(5) . . ?
C42 C43 C44 117.8(4) . . ?
C42 C43 C47 121.2(4) . . ?
C31 C29 H29 114.4 . . ?
C31 C29 H29A 116.8 . . ?
C31 C29 C27A 107.3(8) . . ?
C31 C29 C30A 98.8(7) . . ?
C30 C29 C31 100.3(4) . . ?
C30 C29 H29 114.4 . . ?
C30 C29 C28 102.8(5) . . ?
C28 C29 C31 109.1(4) . . ?
C28 C29 H29 114.4 . . ?
C27A C29 H29A 116.8 . . ?
C27A C29 C30A 97.4(10) . . ?
C30A C29 H29A 116.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C52 C51 D51 119.9 . . ?
C56 C51 D51 119.9 . . ?
C56 C51 C52 120.1(5) . . ?
N1 C1 C7 126.7(5) . . ?
N1 C1 C2 126.7(4) . . ?
N1 C1 C5A 123.5(9) . . ?
C7 C1 C2 106.2(5) . . ?
C7 C1 C5A 107.3(9) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C9 C8 P1 105.5(3) . . ?
C11 C8 P1 109.1(4) . . ?
C11 C8 C9 108.4(4) . . ?
C10 C8 P1 114.4(4) . . ?
C10 C8 C9 109.4(5) . . ?
C10 C8 C11 109.8(5) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C52 C53 D53 120.4 . . ?
C54 C53 D53 120.4 . . ?
C54 C53 C52 119.2(5) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C51 C52 C53 120.6(5) . . ?
C51 C52 D52 119.7 . . ?
C53 C52 D52 119.7 . . ?
H4A C4 H4B 109.0 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C5 C4 C3 103.5(6) . . ?
C1 C7 P1 117.6(4) . . ?
C1 C7 C5 106.8(5) . . ?
C1 C7 C2A 103.3(8) . . ?
C5 C7 P1 134.5(4) . . ?
C2A C7 P1 135.5(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C51 C56 D56 120.2 . . ?
C51 C56 C55 119.7(5) . . ?
C55 C56 D56 120.2 . . ?
C53 C54 D54 119.9 . . ?
C53 C54 C55 120.2(5) . . ?
C55 C54 D54 119.9 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C2 C3 C4 103.2(6) . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C1 C2 C3 102.9(5) . . ?
C1 C2 H2 116.5 . . ?
C1 C2 C6 101.8(5) . . ?
C3 C2 H2 116.5 . . ?
C3 C2 C6 100.1(6) . . ?
C6 C2 H2 116.5 . . ?
C4 C5 C7 104.9(6) . . ?
C4 C5 H5 115.8 . . ?
C4 C5 C6 100.6(6) . . ?
C7 C5 H5 115.8 . . ?
C6 C5 C7 101.9(5) . . ?
C6 C5 H5 115.8 . . ?
C2 C6 H6A 112.9 . . ?
C2 C6 H6B 112.9 . . ?
C5 C6 C2 94.0(5) . . ?
C5 C6 H6A 112.9 . . ?
C5 C6 H6B 112.9 . . ?
H6A C6 H6B 110.3 . . ?
C26 C30 H30A 112.8 . . ?
C26 C30 H30B 112.8 . . ?
C29 C30 C26 94.8(4) . . ?
C29 C30 H30A 112.8 . . ?
C29 C30 H30B 112.8 . . ?
H30A C30 H30B 110.2 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.6(5) . . ?
C28 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C56 C55 C54 120.1(5) . . ?
C56 C55 D55 119.9 . . ?
C54 C55 D55 119.9 . . ?
C29 C28 C27 99.8(5) . . ?
C29 C28 H28A 111.8 . . ?
C29 C28 H28B 111.8 . . ?
C27 C28 H28A 111.8 . . ?
C27 C28 H28B 111.8 . . ?
H28A C28 H28B 109.5 . . ?
H3AA C3A H3AB 109.3 . . ?
C4A C3A H3AA 111.5 . . ?
C4A C3A H3AB 111.5 . . ?
C2A C3A H3AA 111.5 . . ?
C2A C3A H3AB 111.5 . . ?
C2A C3A C4A 101.3(15) . . ?
C3A C4A H4AA 111.1 . . ?
C3A C4A H4AB 111.1 . . ?
H4AA C4A H4AB 109.0 . . ?
C5A C4A C3A 103.5(16) . . ?
C5A C4A H4AA 111.1 . . ?
C5A C4A H4AB 111.1 . . ?
H6AA C6A H6AB 110.7 . . ?
C2A C6A H6AA 113.3 . . ?
C2A C6A H6AB 113.3 . . ?
C2A C6A C5A 91.7(14) . . ?
C5A C6A H6AA 113.3 . . ?
C5A C6A H6AB 113.3 . . ?
C7 C2A H2A 115.3 . . ?
C3A C2A C7 100.0(15) . . ?
C3A C2A H2A 115.3 . . ?
C6A C2A C7 109.2(14) . . ?
C6A C2A C3A 99.7(15) . . ?
C6A C2A H2A 115.3 . . ?
C1 C5A H5A 116.5 . . ?
C4A C5A C1 97.4(14) . . ?
C4A C5A C6A 101.3(16) . . ?
C4A C5A H5A 116.5 . . ?
C6A C5A C1 106.0(14) . . ?
C6A C5A H5A 116.5 . . ?
C29 C27A H27C 111.1 . . ?
C29 C27A H27D 111.1 . . ?
C29 C27A C28A 103.2(12) . . ?
H27C C27A H27D 109.1 . . ?
C28A C27A H27C 111.1 . . ?
C28A C27A H27D 111.1 . . ?
C26 C28A H28C 111.4 . . ?
C26 C28A H28D 111.4 . . ?
C27A C28A C26 102.1(12) . . ?
C27A C28A H28C 111.4 . . ?
C27A C28A H28D 111.4 . . ?
H28C C28A H28D 109.2 . . ?
C26 C30A C29 96.2(10) . . ?
C26 C30A H30C 112.5 . . ?
C26 C30A H30D 112.5 . . ?
C29 C30A H30C 112.5 . . ?
C29 C30A H30D 112.5 . . ?
H30C C30A H30D 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C12 C15 -38.2(4) . . . . ?
Ga1 P1 C12 C14 79.2(3) . . . . ?
Ga1 P1 C12 C13 -155.6(3) . . . . ?
Ga1 P1 C8 C9 62.0(4) . . . . ?
Ga1 P1 C8 C11 -54.2(4) . . . . ?
Ga1 P1 C8 C10 -177.8(4) . . . . ?
Ga1 P1 C7 C1 -1.0(4) . . . . ?
Ga1 P1 C7 C5 -167.4(6) . . . . ?
Ga1 P1 C7 C2A 153.6(11) . . . . ?
Ga1 N1 C16 C21 97.5(4) . . . . ?
Ga1 N1 C16 C17 -80.3(5) . . . . ?
Ga1 N1 C1 C7 -3.7(7) . . . . ?
Ga1 N1 C1 C2 167.8(5) . . . . ?
Ga1 N1 C1 C5A -163.2(9) . . . . ?
Ga1 C49 C50 Ga2 31.7(3) . . . . ?
Ga2 P2 C31 C25 -3.8(4) . . . . ?
Ga2 P2 C31 C29 -178.6(5) . . . . ?
Ga2 P2 C32 C33 52.0(4) . . . . ?
Ga2 P2 C32 C35 -65.3(4) . . . . ?
Ga2 P2 C32 C34 171.0(3) . . . . ?
Ga2 P2 C36 C39 -47.9(4) . . . . ?
Ga2 P2 C36 C38 69.7(3) . . . . ?
Ga2 P2 C36 C37 -165.5(3) . . . . ?
Ga2 N2 C40 C45 99.5(5) . . . . ?
Ga2 N2 C40 C41 -79.8(5) . . . . ?
Ga2 N2 C25 C31 6.7(6) . . . . ?
Ga2 N2 C25 C26 -178.5(4) . . . . ?
P2 C31 C25 N2 -0.9(7) . . . . ?
P2 C31 C25 C26 -176.6(3) . . . . ?
P2 C31 C29 C30 -150.8(5) . . . . ?
P2 C31 C29 C28 101.7(5) . . . . ?
P2 C31 C29 C27A -113.7(8) . . . . ?
P2 C31 C29 C30A 145.7(8) . . . . ?
P1 C7 C5 C4 -121.2(6) . . . . ?
P1 C7 C5 C6 134.3(6) . . . . ?
P1 C7 C2A C3A 126.2(11) . . . . ?
P1 C7 C2A C6A -129.7(12) . . . . ?
N1 C16 C21 C20 -178.3(4) . . . . ?
N1 C16 C21 C24 3.7(7) . . . . ?
N1 C16 C17 C18 177.7(4) . . . . ?
N1 C16 C17 C22 -3.7(7) . . . . ?
N1 C1 C7 P1 3.1(8) . . . . ?
N1 C1 C7 C5 173.0(5) . . . . ?
N1 C1 C7 C2A -158.8(9) . . . . ?
N1 C1 C2 C3 116.1(6) . . . . ?
N1 C1 C2 C6 -140.5(6) . . . . ?
N1 C1 C5A C4A -125.4(11) . . . . ?
N1 C1 C5A C6A 130.5(12) . . . . ?
N2 C40 C45 C44 179.9(5) . . . . ?
N2 C40 C45 C48 0.4(7) . . . . ?
N2 C40 C41 C42 179.1(4) . . . . ?
N2 C40 C41 C46 -2.3(7) . . . . ?
N2 C25 C26 C30 151.9(5) . . . . ?
N2 C25 C26 C27 -107.6(5) . . . . ?
N2 C25 C26 C28A 113.3(8) . . . . ?
N2 C25 C26 C30A -141.3(9) . . . . ?
C16 N1 C1 C7 -176.5(5) . . . . ?
C16 N1 C1 C2 -5.1(7) . . . . ?
C16 N1 C1 C5A 24.0(10) . . . . ?
C16 C21 C20 C19 0.9(7) . . . . ?
C16 C17 C18 C19 0.4(8) . . . . ?
C40 N2 C25 C31 178.0(4) . . . . ?
C40 N2 C25 C26 -7.1(7) . . . . ?
C40 C45 C44 C43 1.0(8) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C31 P2 C32 C33 -52.6(4) . . . . ?
C31 P2 C32 C35 -169.8(3) . . . . ?
C31 P2 C32 C34 66.5(4) . . . . ?
C31 P2 C36 C39 56.4(4) . . . . ?
C31 P2 C36 C38 174.1(3) . . . . ?
C31 P2 C36 C37 -61.2(4) . . . . ?
C31 C25 C26 C30 -32.4(5) . . . . ?
C31 C25 C26 C27 68.1(5) . . . . ?
C31 C25 C26 C28A -71.0(8) . . . . ?
C31 C25 C26 C30A 34.4(9) . . . . ?
C31 C29 C30 C26 -50.9(5) . . . . ?
C31 C29 C28 C27 65.4(5) . . . . ?
C31 C29 C27A C28A -63.7(14) . . . . ?
C31 C29 C30A C26 48.5(10) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
C21 C16 C17 C22 178.5(5) . . . . ?
C21 C20 C19 C18 -0.6(8) . . . . ?
C21 C20 C19 C23 179.3(5) . . . . ?
C17 C16 C21 C20 -0.5(7) . . . . ?
C17 C16 C21 C24 -178.6(4) . . . . ?
C32 P2 C31 C25 113.9(4) . . . . ?
C32 P2 C31 C29 -60.9(5) . . . . ?
C32 P2 C36 C39 178.8(3) . . . . ?
C32 P2 C36 C38 -63.6(4) . . . . ?
C32 P2 C36 C37 61.1(4) . . . . ?
C25 N2 C40 C45 -71.2(6) . . . . ?
C25 N2 C40 C41 109.5(5) . . . . ?
C25 C31 C29 C30 34.1(5) . . . . ?
C25 C31 C29 C28 -73.5(5) . . . . ?
C25 C31 C29 C27A 71.2(8) . . . . ?
C25 C31 C29 C30A -29.4(8) . . . . ?
C25 C26 C30 C29 50.9(5) . . . . ?
C25 C26 C27 C28 -70.8(5) . . . . ?
C25 C26 C28A C27A 72.7(13) . . . . ?
C25 C26 C30A C29 -49.9(10) . . . . ?
C12 P1 C8 C9 -164.0(4) . . . . ?
C12 P1 C8 C11 79.8(4) . . . . ?
C12 P1 C8 C10 -43.7(6) . . . . ?
C12 P1 C7 C1 -120.4(4) . . . . ?
C12 P1 C7 C5 73.2(6) . . . . ?
C12 P1 C7 C2A 34.1(12) . . . . ?
C45 C40 C41 C42 -0.2(7) . . . . ?
C45 C40 C41 C46 178.5(5) . . . . ?
C45 C44 C43 C42 0.0(8) . . . . ?
C45 C44 C43 C47 178.7(5) . . . . ?
C20 C19 C18 C17 0.0(8) . . . . ?
C36 P2 C31 C25 -121.3(4) . . . . ?
C36 P2 C31 C29 63.9(5) . . . . ?
C36 P2 C32 C33 -174.8(3) . . . . ?
C36 P2 C32 C35 68.0(4) . . . . ?
C36 P2 C32 C34 -55.7(4) . . . . ?
C22 C17 C18 C19 -178.2(5) . . . . ?
C41 C40 C45 C44 -0.9(7) . . . . ?
C41 C40 C45 C48 179.7(5) . . . . ?
C41 C42 C43 C44 -1.1(8) . . . . ?
C41 C42 C43 C47 -179.8(5) . . . . ?
C26 C27 C28 C29 4.1(6) . . . . ?
C29 C31 C25 N2 175.3(4) . . . . ?
C29 C31 C25 C26 -0.4(5) . . . . ?
C29 C27A C28A C26 -5.3(16) . . . . ?
C24 C21 C20 C19 179.0(5) . . . . ?
C51 C56 C55 C54 -0.2(9) . . . . ?
C1 N1 C16 C21 -90.2(5) . . . . ?
C1 N1 C16 C17 92.0(5) . . . . ?
C1 C7 C5 C4 71.4(6) . . . . ?
C1 C7 C5 C6 -33.1(7) . . . . ?
C1 C7 C2A C3A -76.9(13) . . . . ?
C1 C7 C2A C6A 27.2(16) . . . . ?
C1 C2 C6 C5 -49.4(6) . . . . ?
C46 C41 C42 C43 -177.5(5) . . . . ?
C8 P1 C12 C15 -171.6(4) . . . . ?
C8 P1 C12 C14 -54.2(4) . . . . ?
C8 P1 C12 C13 71.0(4) . . . . ?
C8 P1 C7 C1 117.3(4) . . . . ?
C8 P1 C7 C5 -49.1(7) . . . . ?
C8 P1 C7 C2A -88.2(12) . . . . ?
C23 C19 C18 C17 -180.0(5) . . . . ?
C53 C54 C55 C56 -1.5(9) . . . . ?
C52 C51 C56 C55 1.4(10) . . . . ?
C52 C53 C54 C55 1.9(9) . . . . ?
C4 C3 C2 C1 70.7(7) . . . . ?
C4 C3 C2 C6 -34.0(7) . . . . ?
C4 C5 C6 C2 -58.4(7) . . . . ?
C7 P1 C12 C15 66.7(4) . . . . ?
C7 P1 C12 C14 -175.9(4) . . . . ?
C7 P1 C12 C13 -50.7(4) . . . . ?
C7 P1 C8 C9 -42.6(4) . . . . ?
C7 P1 C8 C11 -158.8(3) . . . . ?
C7 P1 C8 C10 77.7(5) . . . . ?
C7 C1 C2 C3 -71.1(6) . . . . ?
C7 C1 C2 C6 32.4(7) . . . . ?
C7 C1 C5A C4A 71.7(13) . . . . ?
C7 C1 C5A C6A -32.4(15) . . . . ?
C7 C5 C6 C2 49.5(6) . . . . ?
C48 C45 C44 C43 -179.6(5) . . . . ?
C56 C51 C52 C53 -1.0(10) . . . . ?
C54 C53 C52 C51 -0.6(9) . . . . ?
C3 C4 C5 C7 -67.1(7) . . . . ?
C3 C4 C5 C6 38.3(8) . . . . ?
C3 C2 C6 C5 56.2(6) . . . . ?
C2 C1 C7 P1 -169.7(4) . . . . ?
C2 C1 C7 C5 0.2(7) . . . . ?
C5 C4 C3 C2 -2.3(8) . . . . ?
C30 C26 C27 C28 31.7(5) . . . . ?
C30 C29 C28 C27 -40.5(5) . . . . ?
C27 C26 C30 C29 -54.6(5) . . . . ?
C28 C29 C30 C26 61.6(5) . . . . ?
C3A C4A C5A C1 -75.2(17) . . . . ?
C3A C4A C5A C6A 33(2) . . . . ?
C4A C3A C2A C7 68.9(17) . . . . ?
C4A C3A C2A C6A -42.8(19) . . . . ?
C2A C3A C4A C5A 6(2) . . . . ?
C2A C6A C5A C1 43.7(16) . . . . ?
C2A C6A C5A C4A -57.4(17) . . . . ?
C5A C1 C7 P1 165.3(8) . . . . ?
C5A C1 C7 C2A 3.4(12) . . . . ?
C5A C6A C2A C7 -43.1(17) . . . . ?
C5A C6A C2A C3A 61.2(16) . . . . ?
C27A C29 C30A C26 -60.3(12) . . . . ?
C28A C26 C30A C29 57.4(12) . . . . ?
C30A C26 C28A C27A -33.9(15) . . . . ?
C30A C29 C27A C28A 37.9(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.144
_oxdiff_exptl_absorpt_empirical_full_min 0.746
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.510(12)
2 0.490(12)

####################################################################### 
# 
# 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_mc21058_refinalized
_database_code_depnum_ccdc_archive 'CCDC 2384338'
loop_
_audit_author_name
_audit_author_address
'Gary Nichol'
;The University of Edinburgh
United Kingdom
;
_audit_update_record             
;
2024-09-16 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2022-08-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H37 B F15 Ga N P, C3 H3'
_chemical_formula_sum            'C45 H40 B F15 Ga N P'
_chemical_formula_weight         991.28
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H37 B F15 Ga N P'
_chemical_oxdiff_usercomment     '@ 120 K RJS142'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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.
;
_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'
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                   15.4213(2)
_cell_length_b                   17.2470(3)
_cell_length_c                   31.7812(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8452.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37362
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.1490
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.89690
_exptl_absorpt_correction_T_min  0.89690
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0459
0 0 -1 0.0197
1 1 1 0.0837
1 -1 0 0.1477
-2 1 0 0.1173
-1 2 0 0.1668
-1 -1 1 0.0935

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.092
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 -0.0220 0.0040 0.0004
0.0000 0.0000 -1.0000 0.0220 -0.0040 -0.0004
1.0000 1.0000 1.0001 -0.0329 -0.0567 0.0023
1.0000 -1.0000 0.0000 -0.0027 -0.0084 -0.0611
-2.0000 1.0000 -0.0001 0.0095 0.0429 0.0907
-1.0000 2.0000 0.0000 -0.0015 -0.0178 0.0925
-1.0000 -1.0000 0.9999 -0.0110 0.0647 -0.0014

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            119571
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.320
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  13.00   1.00   15.00    --  -12.93 -53.00   8.00   96
  2  ω    -39.00  57.00   1.00   15.00    --  -12.93  53.00 153.00   96
  3  ω    -42.00  18.00   1.00   15.00    --  -12.93 -77.00 -60.00   60
  4  ω    -35.00  60.00   1.00   15.00    --  -12.93  38.00  60.00   95
  5  ω    -15.00  55.00   1.00   15.00    --   14.65 -99.00-180.00   70
  6  ω     39.00 101.00   1.00   15.00    --   14.65 178.00 -30.00   62
  7  ω    -86.00 -19.00   1.00   15.00    --  -12.93 -38.00  90.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0068239000
_diffrn_orient_matrix_UB_12      -0.0041482000
_diffrn_orient_matrix_UB_13      -0.0219580000
_diffrn_orient_matrix_UB_21      -0.0345209000
_diffrn_orient_matrix_UB_22      -0.0261688000
_diffrn_orient_matrix_UB_23      0.0039712000
_diffrn_orient_matrix_UB_31      -0.0296229000
_diffrn_orient_matrix_UB_32      0.0314492000
_diffrn_orient_matrix_UB_33      0.0004279000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7971
_reflns_number_total             9662
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0333P)²+9.1347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4A-C3A \\sim C4-C3
 with sigma of 0.02
 C3A-C5 \\sim C34-C33 \\sim C3-C2
 with sigma of 0.02
 C4A-C2 \\sim C5-C4
 with sigma of 0.02
 C6A-C5 \\sim C6-C2
 with sigma of 0.02
 C6A-C2 \\sim C6-C5
 with sigma of 0.02
 C5-C4A \\sim C5-C3
 with sigma of 0.02
 C2-C3A \\sim C2-C4
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C3A, C4A, C6A, C5, C2, C1, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(H2B)=Sof(H5B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(H2A)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H5A)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2A), C2(H2B), C5(H5A), C5(H5B)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C3A(H3AA,H3AB), C4A(H4AA,H4AB),
 C6A(H6AA,H6AB)
5.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C20(H20), C43(H43), C44(H44), C45(H45)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.54696(2) 0.80139(2) 0.35379(2) 0.01473(7) Uani 1 1 d . . . . .
P1 P 0.47629(3) 0.91632(3) 0.32501(2) 0.01646(12) Uani 1 1 d . . . . .
F1 F 0.42259(8) 0.70772(7) 0.36113(4) 0.0237(3) Uani 1 1 d . . . . .
F2 F 0.31592(9) 0.58837(9) 0.37292(5) 0.0355(3) Uani 1 1 d . . . . .
F3 F 0.37229(10) 0.44008(9) 0.36108(5) 0.0391(4) Uani 1 1 d . . . . .
F4 F 0.53911(10) 0.41429(8) 0.33806(5) 0.0358(4) Uani 1 1 d . . . . .
F5 F 0.64937(9) 0.53347(8) 0.32787(4) 0.0286(3) Uani 1 1 d . . . . .
F6 F 0.78562(8) 0.65955(8) 0.29597(4) 0.0251(3) Uani 1 1 d . . . . .
F7 F 0.81538(9) 0.66208(9) 0.21414(4) 0.0319(3) Uani 1 1 d . . . . .
F8 F 0.68691(10) 0.69937(8) 0.15874(4) 0.0328(3) Uani 1 1 d . . . . .
F9 F 0.52503(9) 0.73259(9) 0.18840(4) 0.0318(3) Uani 1 1 d . . . . .
F10 F 0.49283(8) 0.72811(8) 0.27087(4) 0.0245(3) Uani 1 1 d . . . . .
F11 F 0.63884(9) 0.59632(8) 0.41577(4) 0.0306(3) Uani 1 1 d . . . . .
F12 F 0.76775(10) 0.61058(9) 0.46994(4) 0.0370(4) Uani 1 1 d . . . . .
F13 F 0.89417(10) 0.71755(10) 0.45804(5) 0.0432(4) Uani 1 1 d . . . . .
F14 F 0.88644(10) 0.81356(10) 0.39038(5) 0.0455(4) Uani 1 1 d . . . . .
F15 F 0.75474(9) 0.80315(8) 0.33555(4) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.54529(11) 0.85177(10) 0.40707(5) 0.0175(4) Uani 1 1 d . . . . .
C1 C 0.50655(13) 0.92340(13) 0.40782(7) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.48892(15) 0.97089(13) 0.44697(7) 0.0235(5) Uani 1 1 d D . . . .
H2A H 0.527166 0.959724 0.471645 0.028 Uiso 0.928(4) 1 calc R U P A 1
H2B H 0.494443 0.943394 0.474540 0.028 Uiso 0.072(4) 1 calc R U P A 2
C3 C 0.39028(17) 0.96328(17) 0.45498(8) 0.0286(6) Uani 0.928(4) 1 d D . P A 1
H3A H 0.371552 0.908432 0.453585 0.034 Uiso 0.928(4) 1 calc R U P A 1
H3B H 0.374240 0.984880 0.482774 0.034 Uiso 0.928(4) 1 calc R U P A 1
C4 C 0.34987(18) 1.01121(17) 0.41888(8) 0.0308(7) Uani 0.928(4) 1 d D . P A 1
H4A H 0.309393 0.979386 0.401967 0.037 Uiso 0.928(4) 1 calc R U P A 1
H4B H 0.318554 1.057016 0.429912 0.037 Uiso 0.928(4) 1 calc R U P A 1
C5 C 0.42930(16) 1.03566(14) 0.39276(8) 0.0269(5) Uani 1 1 d D . . . .
H5A H 0.419452 1.078862 0.372325 0.032 Uiso 0.928(4) 1 calc R U P A 1
H5B H 0.383515 1.058614 0.374282 0.032 Uiso 0.072(4) 1 calc R U P A 2
C6 C 0.49505(19) 1.05308(15) 0.42902(9) 0.0287(6) Uani 0.928(4) 1 d D . P A 1
H6A H 0.553786 1.066169 0.418651 0.034 Uiso 0.928(4) 1 calc R U P A 1
H6B H 0.474162 1.093281 0.448809 0.034 Uiso 0.928(4) 1 calc R U P A 1
C7 C 0.47094(14) 0.96190(12) 0.37445(7) 0.0199(4) Uani 1 1 d . . . . .
C8 C 0.55767(14) 0.96654(13) 0.29056(7) 0.0205(5) Uani 1 1 d . . . . .
C9 C 0.63771(15) 0.98111(15) 0.31819(8) 0.0278(5) Uani 1 1 d . . . . .
H9A H 0.622521 1.016933 0.340964 0.042 Uiso 1 1 calc R U . . .
H9B H 0.684040 1.003793 0.301043 0.042 Uiso 1 1 calc R U . . .
H9C H 0.657664 0.931910 0.330198 0.042 Uiso 1 1 calc R U . . .
C10 C 0.52448(17) 1.04416(14) 0.27371(8) 0.0306(6) Uani 1 1 d . . . . .
H10A H 0.475648 1.035032 0.254607 0.046 Uiso 1 1 calc R U . . .
H10B H 0.571190 1.070545 0.258470 0.046 Uiso 1 1 calc R U . . .
H10C H 0.505345 1.076626 0.297250 0.046 Uiso 1 1 calc R U . . .
C11 C 0.58443(16) 0.91236(15) 0.25454(7) 0.0274(5) Uani 1 1 d . . . . .
H11A H 0.613910 0.866771 0.266120 0.041 Uiso 1 1 calc R U . . .
H11B H 0.623768 0.939859 0.235468 0.041 Uiso 1 1 calc R U . . .
H11C H 0.532701 0.895855 0.239033 0.041 Uiso 1 1 calc R U . . .
C12 C 0.36457(14) 0.91051(13) 0.30160(7) 0.0201(4) Uani 1 1 d . . . . .
C13 C 0.31984(15) 0.98981(14) 0.30257(8) 0.0272(5) Uani 1 1 d . . . . .
H13A H 0.320218 1.009999 0.331392 0.041 Uiso 1 1 calc R U . . .
H13B H 0.259821 0.984362 0.292880 0.041 Uiso 1 1 calc R U . . .
H13C H 0.350879 1.025790 0.284055 0.041 Uiso 1 1 calc R U . . .
C14 C 0.36438(16) 0.87961(15) 0.25646(8) 0.0294(5) Uani 1 1 d . . . . .
H14A H 0.392438 0.917348 0.237859 0.044 Uiso 1 1 calc R U . . .
H14B H 0.304465 0.871264 0.247236 0.044 Uiso 1 1 calc R U . . .
H14C H 0.396121 0.830421 0.255382 0.044 Uiso 1 1 calc R U . . .
C15 C 0.31442(15) 0.85415(14) 0.33000(8) 0.0272(5) Uani 1 1 d . . . . .
H15A H 0.337835 0.801705 0.326566 0.041 Uiso 1 1 calc R U . . .
H15B H 0.252975 0.854486 0.322134 0.041 Uiso 1 1 calc R U . . .
H15C H 0.320446 0.870283 0.359420 0.041 Uiso 1 1 calc R U . . .
C16 C 0.58960(14) 0.82527(13) 0.44436(7) 0.0202(4) Uani 1 1 d . . . . .
C17 C 0.55521(15) 0.76504(14) 0.46853(7) 0.0240(5) Uani 1 1 d . . . . .
C18 C 0.59902(16) 0.74227(15) 0.50483(7) 0.0270(5) Uani 1 1 d . . . . .
H18 H 0.575468 0.701600 0.521435 0.032 Uiso 1 1 calc R U . . .
C19 C 0.67575(16) 0.77691(15) 0.51755(7) 0.0275(5) Uani 1 1 d . . . . .
C20 C 0.70958(15) 0.83552(15) 0.49264(7) 0.0271(5) Uani 1 1 d . . . . .
H20 H 0.762502 0.859396 0.500776 0.033 Uiso 1 1 calc R U . . .
C21 C 0.66843(14) 0.86056(14) 0.45601(7) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.47331(17) 0.72298(16) 0.45624(8) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.486996 0.683059 0.435328 0.047 Uiso 1 1 calc R U . . .
H22B H 0.431921 0.759975 0.444223 0.047 Uiso 1 1 calc R U . . .
H22C H 0.447795 0.698579 0.481185 0.047 Uiso 1 1 calc R U . . .
C23 C 0.72148(19) 0.74971(19) 0.55713(8) 0.0411(7) Uani 1 1 d . . . . .
H23A H 0.759224 0.705736 0.550354 0.062 Uiso 1 1 calc R U . . .
H23B H 0.678312 0.733640 0.578010 0.062 Uiso 1 1 calc R U . . .
H23C H 0.756454 0.792183 0.568600 0.062 Uiso 1 1 calc R U . . .
C24 C 0.70795(16) 0.92404(15) 0.42986(8) 0.0290(5) Uani 1 1 d . . . . .
H24A H 0.669559 0.969314 0.429966 0.043 Uiso 1 1 calc R U . . .
H24B H 0.715648 0.905721 0.400907 0.043 Uiso 1 1 calc R U . . .
H24C H 0.764414 0.938449 0.441652 0.043 Uiso 1 1 calc R U . . .
C25 C 0.54195(14) 0.62595(12) 0.34461(6) 0.0174(4) Uani 1 1 d . . . . .
C26 C 0.45574(14) 0.63517(13) 0.35534(7) 0.0191(4) Uani 1 1 d . . . . .
C27 C 0.39831(15) 0.57460(14) 0.36132(7) 0.0245(5) Uani 1 1 d . . . . .
C28 C 0.42663(16) 0.50009(14) 0.35543(7) 0.0269(5) Uani 1 1 d . . . . .
C29 C 0.51127(17) 0.48729(13) 0.34399(7) 0.0252(5) Uani 1 1 d . . . . .
C30 C 0.56631(15) 0.54952(13) 0.33881(7) 0.0205(5) Uani 1 1 d . . . . .
C31 C 0.63775(14) 0.69712(12) 0.28831(7) 0.0178(4) Uani 1 1 d . . . . .
C32 C 0.71840(14) 0.67964(12) 0.27102(7) 0.0190(4) Uani 1 1 d . . . . .
C33 C 0.73578(15) 0.68062(13) 0.22850(7) 0.0229(5) Uani 1 1 d D . . . .
C34 C 0.67101(16) 0.69896(13) 0.20022(7) 0.0231(5) Uani 1 1 d D . . . .
C35 C 0.58946(15) 0.71511(13) 0.21519(7) 0.0226(5) Uani 1 1 d . . . . .
C36 C 0.57509(14) 0.71276(12) 0.25809(7) 0.0193(4) Uani 1 1 d . . . . .
C37 C 0.69129(13) 0.69714(12) 0.37134(7) 0.0177(4) Uani 1 1 d . . . . .
C38 C 0.69887(15) 0.65088(13) 0.40696(7) 0.0219(5) Uani 1 1 d . . . . .
C39 C 0.76562(16) 0.65664(14) 0.43588(7) 0.0256(5) Uani 1 1 d . . . . .
C40 C 0.82934(15) 0.71088(15) 0.42998(8) 0.0282(5) Uani 1 1 d . . . . .
C41 C 0.82551(15) 0.75886(14) 0.39580(8) 0.0283(5) Uani 1 1 d . . . . .
C42 C 0.75761(15) 0.75163(13) 0.36794(7) 0.0218(5) Uani 1 1 d . . . . .
B1 B 0.61114(15) 0.69666(14) 0.33779(8) 0.0170(5) Uani 1 1 d . . . . .
C43 C 0.4110(2) 0.5019(2) 0.50037(12) 0.0535(8) Uani 1 1 d . . . . .
H43 H 0.349407 0.503188 0.500578 0.064 Uiso 1 1 calc R U . . .
C44 C 0.4543(2) 0.46749(18) 0.46759(10) 0.0503(8) Uani 1 1 d . . . . .
H44 H 0.422536 0.444943 0.445084 0.060 Uiso 1 1 calc R U . . .
C45 C 0.5431(2) 0.4655(2) 0.46722(12) 0.0579(9) Uani 1 1 d . . . . .
H45 H 0.572875 0.441542 0.444495 0.069 Uiso 1 1 calc R U . . .
C3A C 0.4941(17) 1.0897(11) 0.4052(8) 0.028(3) Uani 0.072(4) 1 d D . P A 2
H3AA H 0.467752 1.138715 0.415117 0.033 Uiso 0.072(4) 1 calc R U P A 2
H3AB H 0.534134 1.101183 0.381636 0.033 Uiso 0.072(4) 1 calc R U P A 2
C4A C 0.5424(16) 1.0472(13) 0.4417(8) 0.027(3) Uani 0.072(4) 1 d D . P A 2
H4AA H 0.541440 1.078485 0.467858 0.032 Uiso 0.072(4) 1 calc R U P A 2
H4AB H 0.603326 1.035955 0.434065 0.032 Uiso 0.072(4) 1 calc R U P A 2
C6A C 0.3929(12) 0.9979(17) 0.4335(7) 0.023(2) Uani 0.072(4) 1 d D . P A 2
H6AA H 0.352823 0.954161 0.428093 0.027 Uiso 0.072(4) 1 calc R U P A 2
H6AB H 0.366544 1.035647 0.453209 0.027 Uiso 0.072(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 P1 2.4401(6) . ?
Ga1 N1 1.9037(17) . ?
Ga1 B1 2.121(2) . ?
P1 C7 1.759(2) . ?
P1 C8 1.877(2) . ?
P1 C12 1.879(2) . ?
F1 C26 1.364(2) . ?
F2 C27 1.344(3) . ?
F3 C28 1.344(3) . ?
F4 C29 1.344(3) . ?
F5 C30 1.356(3) . ?
F6 C32 1.350(2) . ?
F7 C33 1.348(3) . ?
F8 C34 1.341(3) . ?
F9 C35 1.343(3) . ?
F10 C36 1.358(2) . ?
F11 C38 1.349(3) . ?
F12 C39 1.343(3) . ?
F13 C40 1.344(3) . ?
F14 C41 1.343(3) . ?
F15 C42 1.360(3) . ?
N1 C1 1.372(3) . ?
N1 C16 1.442(3) . ?
C1 C2 1.514(3) . ?
C1 C7 1.366(3) . ?
C2 H2A 1.0000 . ?
C2 H2B 1.0000 . ?
C2 C3 1.548(3) . ?
C2 C6 1.531(4) . ?
C2 C4A 1.563(17) . ?
C2 C6A 1.611(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.545(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.539(4) . ?
C5 H5A 1.0000 . ?
C5 H5B 1.0000 . ?
C5 C6 1.564(4) . ?
C5 C7 1.539(3) . ?
C5 C3A 1.423(15) . ?
C5 C6A 1.555(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.535(3) . ?
C8 C10 1.530(3) . ?
C8 C11 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.532(3) . ?
C12 C14 1.530(3) . ?
C12 C15 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.397(3) . ?
C16 C21 1.409(3) . ?
C17 C18 1.393(3) . ?
C17 C22 1.508(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C20 1.386(4) . ?
C19 C23 1.516(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(3) . ?
C21 C24 1.504(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.382(3) . ?
C25 C30 1.383(3) . ?
C25 B1 1.635(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.370(4) . ?
C28 C29 1.373(4) . ?
C29 C30 1.378(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.389(3) . ?
C31 B1 1.625(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.373(3) . ?
C35 C36 1.382(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.393(3) . ?
C37 B1 1.632(3) . ?
C38 C39 1.384(3) . ?
C39 C40 1.370(4) . ?
C40 C41 1.367(4) . ?
C41 C42 1.377(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.372(5) . ?
C43 C45 1.370(5) 5_666 ?
C44 H44 0.9500 . ?
C44 C45 1.371(5) . ?
C45 H45 0.9500 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.562(17) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?

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 P1 87.51(5) . . ?
N1 Ga1 B1 127.45(8) . . ?
B1 Ga1 P1 144.12(7) . . ?
C7 P1 Ga1 92.81(8) . . ?
C7 P1 C8 110.25(10) . . ?
C7 P1 C12 109.54(10) . . ?
C8 P1 Ga1 107.15(7) . . ?
C8 P1 C12 114.00(10) . . ?
C12 P1 Ga1 120.97(7) . . ?
C1 N1 Ga1 115.61(14) . . ?
C1 N1 C16 118.51(17) . . ?
C16 N1 Ga1 125.44(14) . . ?
N1 C1 C2 125.41(19) . . ?
C7 C1 N1 126.79(19) . . ?
C7 C1 C2 107.62(19) . . ?
C1 C2 H2A 115.7 . . ?
C1 C2 H2B 116.6 . . ?
C1 C2 C3 105.41(18) . . ?
C1 C2 C6 100.58(19) . . ?
C1 C2 C4A 105.9(12) . . ?
C1 C2 C6A 95.9(10) . . ?
C3 C2 H2A 115.7 . . ?
C6 C2 H2A 115.7 . . ?
C6 C2 C3 101.6(2) . . ?
C4A C2 H2B 116.6 . . ?
C4A C2 C6A 102.3(13) . . ?
C6A C2 H2B 116.6 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 C2 103.2(2) . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.1(2) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C4 C5 H5A 115.7 . . ?
C4 C5 C6 99.8(2) . . ?
C4 C5 C7 108.0(2) . . ?
C6 C5 H5A 115.7 . . ?
C7 C5 H5A 115.7 . . ?
C7 C5 H5B 113.6 . . ?
C7 C5 C6 99.60(18) . . ?
C7 C5 C6A 96.9(10) . . ?
C3A C5 H5B 113.6 . . ?
C3A C5 C7 110.7(13) . . ?
C3A C5 C6A 107.3(14) . . ?
C6A C5 H5B 113.6 . . ?
C2 C6 C5 93.25(19) . . ?
C2 C6 H6A 113.1 . . ?
C2 C6 H6B 113.1 . . ?
C5 C6 H6A 113.1 . . ?
C5 C6 H6B 113.1 . . ?
H6A C6 H6B 110.4 . . ?
C1 C7 P1 117.22(16) . . ?
C1 C7 C5 106.01(19) . . ?
C5 C7 P1 136.60(17) . . ?
C9 C8 P1 106.23(15) . . ?
C10 C8 P1 112.59(16) . . ?
C10 C8 C9 109.02(19) . . ?
C10 C8 C11 111.2(2) . . ?
C11 C8 P1 109.51(15) . . ?
C11 C8 C9 108.07(19) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 110.93(15) . . ?
C13 C12 C15 109.06(19) . . ?
C14 C12 P1 113.04(15) . . ?
C14 C12 C13 109.20(19) . . ?
C14 C12 C15 109.2(2) . . ?
C15 C12 P1 105.24(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 120.5(2) . . ?
C17 C16 C21 120.3(2) . . ?
C21 C16 N1 119.2(2) . . ?
C16 C17 C22 122.2(2) . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 C22 119.0(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.3(2) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C20 118.0(2) . . ?
C18 C19 C23 120.4(2) . . ?
C20 C19 C23 121.6(2) . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.1(2) . . ?
C21 C20 H20 118.9 . . ?
C16 C21 C24 121.3(2) . . ?
C20 C21 C16 118.6(2) . . ?
C20 C21 C24 120.2(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 113.8(2) . . ?
C26 C25 B1 125.09(19) . . ?
C30 C25 B1 121.07(19) . . ?
F1 C26 C25 119.97(19) . . ?
F1 C26 C27 115.74(19) . . ?
C25 C26 C27 124.3(2) . . ?
F2 C27 C26 120.7(2) . . ?
F2 C27 C28 120.3(2) . . ?
C28 C27 C26 119.0(2) . . ?
F3 C28 C27 120.3(2) . . ?
F3 C28 C29 120.3(2) . . ?
C27 C28 C29 119.3(2) . . ?
F4 C29 C28 119.4(2) . . ?
F4 C29 C30 121.1(2) . . ?
C28 C29 C30 119.5(2) . . ?
F5 C30 C25 119.04(19) . . ?
F5 C30 C29 117.0(2) . . ?
C29 C30 C25 124.0(2) . . ?
C32 C31 B1 127.31(19) . . ?
C36 C31 C32 113.00(19) . . ?
C36 C31 B1 119.62(19) . . ?
F6 C32 C31 120.63(19) . . ?
F6 C32 C33 115.45(19) . . ?
C33 C32 C31 123.9(2) . . ?
F7 C33 C32 120.4(2) . . ?
F7 C33 C34 119.5(2) . . ?
C32 C33 C34 120.0(2) . . ?
F8 C34 C33 120.6(2) . . ?
F8 C34 C35 120.5(2) . . ?
C35 C34 C33 118.9(2) . . ?
F9 C35 C34 120.3(2) . . ?
F9 C35 C36 120.9(2) . . ?
C34 C35 C36 118.9(2) . . ?
F10 C36 C31 118.76(19) . . ?
F10 C36 C35 116.0(2) . . ?
C35 C36 C31 125.2(2) . . ?
C38 C37 C42 112.9(2) . . ?
C38 C37 B1 126.36(19) . . ?
C42 C37 B1 120.57(19) . . ?
F11 C38 C37 120.78(19) . . ?
F11 C38 C39 115.0(2) . . ?
C39 C38 C37 124.2(2) . . ?
F12 C39 C38 120.7(2) . . ?
F12 C39 C40 119.8(2) . . ?
C40 C39 C38 119.5(2) . . ?
F13 C40 C39 120.1(2) . . ?
F13 C40 C41 120.5(2) . . ?
C41 C40 C39 119.4(2) . . ?
F14 C41 C40 119.8(2) . . ?
F14 C41 C42 120.9(2) . . ?
C40 C41 C42 119.3(2) . . ?
F15 C42 C37 118.39(19) . . ?
F15 C42 C41 116.9(2) . . ?
C41 C42 C37 124.7(2) . . ?
C25 B1 Ga1 107.39(14) . . ?
C31 B1 Ga1 110.21(14) . . ?
C31 B1 C25 107.25(17) . . ?
C31 B1 C37 116.16(18) . . ?
C37 B1 Ga1 101.10(14) . . ?
C37 B1 C25 114.29(18) . . ?
C44 C43 H43 120.1 . . ?
C45 C43 H43 120.1 5_666 . ?
C45 C43 C44 119.8(3) 5_666 . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C45 C44 120.0(3) 5_666 . ?
C43 C45 H45 120.0 5_666 . ?
C44 C45 H45 120.0 . . ?
C5 C3A H3AA 111.0 . . ?
C5 C3A H3AB 111.0 . . ?
C5 C3A C4A 103.6(11) . . ?
H3AA C3A H3AB 109.0 . . ?
C4A C3A H3AA 111.0 . . ?
C4A C3A H3AB 111.0 . . ?
C2 C4A H4AA 111.2 . . ?
C2 C4A H4AB 111.2 . . ?
C3A C4A C2 102.9(11) . . ?
C3A C4A H4AA 111.2 . . ?
C3A C4A H4AB 111.2 . . ?
H4AA C4A H4AB 109.1 . . ?
C2 C6A H6AA 113.5 . . ?
C2 C6A H6AB 113.5 . . ?
C5 C6A C2 90.6(9) . . ?
C5 C6A H6AA 113.5 . . ?
C5 C6A H6AB 113.5 . . ?
H6AA C6A H6AB 110.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C7 C1 2.02(18) . . . . ?
Ga1 P1 C7 C5 -172.5(2) . . . . ?
Ga1 P1 C8 C9 -55.26(16) . . . . ?
Ga1 P1 C8 C10 -174.52(15) . . . . ?
Ga1 P1 C8 C11 61.22(16) . . . . ?
Ga1 P1 C12 C13 156.59(13) . . . . ?
Ga1 P1 C12 C14 -80.37(18) . . . . ?
Ga1 P1 C12 C15 38.78(17) . . . . ?
Ga1 N1 C1 C2 173.25(17) . . . . ?
Ga1 N1 C1 C7 -1.1(3) . . . . ?
Ga1 N1 C16 C17 -78.5(2) . . . . ?
Ga1 N1 C16 C21 101.1(2) . . . . ?
F1 C26 C27 F2 -1.3(3) . . . . ?
F1 C26 C27 C28 179.01(19) . . . . ?
F2 C27 C28 F3 0.2(3) . . . . ?
F2 C27 C28 C29 -179.4(2) . . . . ?
F3 C28 C29 F4 0.7(3) . . . . ?
F3 C28 C29 C30 -179.2(2) . . . . ?
F4 C29 C30 F5 -0.5(3) . . . . ?
F4 C29 C30 C25 -179.7(2) . . . . ?
F6 C32 C33 F7 0.2(3) . . . . ?
F6 C32 C33 C34 178.77(19) . . . . ?
F7 C33 C34 F8 -0.8(3) . . . . ?
F7 C33 C34 C35 177.8(2) . . . . ?
F8 C34 C35 F9 -1.0(3) . . . . ?
F8 C34 C35 C36 178.83(19) . . . . ?
F9 C35 C36 F10 0.8(3) . . . . ?
F9 C35 C36 C31 -178.4(2) . . . . ?
F11 C38 C39 F12 -0.4(3) . . . . ?
F11 C38 C39 C40 -179.3(2) . . . . ?
F12 C39 C40 F13 0.5(3) . . . . ?
F12 C39 C40 C41 -178.3(2) . . . . ?
F13 C40 C41 F14 -0.6(4) . . . . ?
F13 C40 C41 C42 -178.9(2) . . . . ?
F14 C41 C42 F15 -1.2(3) . . . . ?
F14 C41 C42 C37 -179.4(2) . . . . ?
N1 C1 C2 C3 -104.8(2) . . . . ?
N1 C1 C2 C6 150.0(2) . . . . ?
N1 C1 C2 C4A 118.0(8) . . . . ?
N1 C1 C2 C6A -137.3(9) . . . . ?
N1 C1 C7 P1 -1.1(3) . . . . ?
N1 C1 C7 C5 175.0(2) . . . . ?
N1 C16 C17 C18 -178.6(2) . . . . ?
N1 C16 C17 C22 2.5(3) . . . . ?
N1 C16 C21 C20 178.6(2) . . . . ?
N1 C16 C21 C24 -1.3(3) . . . . ?
C1 N1 C16 C17 109.5(2) . . . . ?
C1 N1 C16 C21 -70.9(3) . . . . ?
C1 C2 C3 C4 -70.8(2) . . . . ?
C1 C2 C6 C5 52.1(2) . . . . ?
C1 C2 C4A C3A 69(2) . . . . ?
C1 C2 C6A C5 -58.2(12) . . . . ?
C2 C1 C7 P1 -176.27(15) . . . . ?
C2 C1 C7 C5 -0.2(2) . . . . ?
C2 C3 C4 C5 3.9(2) . . . . ?
C3 C2 C6 C5 -56.2(2) . . . . ?
C3 C4 C5 C6 -39.1(2) . . . . ?
C3 C4 C5 C7 64.4(2) . . . . ?
C4 C5 C6 C2 58.5(2) . . . . ?
C4 C5 C7 P1 105.3(3) . . . . ?
C4 C5 C7 C1 -69.7(2) . . . . ?
C5 C3A C4A C2 -4(3) . . . . ?
C6 C2 C3 C4 33.7(2) . . . . ?
C6 C5 C7 P1 -151.0(2) . . . . ?
C6 C5 C7 C1 34.1(2) . . . . ?
C7 P1 C8 C9 44.45(18) . . . . ?
C7 P1 C8 C10 -74.82(19) . . . . ?
C7 P1 C8 C11 160.92(16) . . . . ?
C7 P1 C12 C13 50.71(19) . . . . ?
C7 P1 C12 C14 173.75(17) . . . . ?
C7 P1 C12 C15 -67.11(17) . . . . ?
C7 C1 C2 C3 70.5(2) . . . . ?
C7 C1 C2 C6 -34.7(2) . . . . ?
C7 C1 C2 C4A -66.7(8) . . . . ?
C7 C1 C2 C6A 37.9(9) . . . . ?
C7 C5 C6 C2 -51.9(2) . . . . ?
C7 C5 C3A C4A -65(2) . . . . ?
C7 C5 C6A C2 58.2(12) . . . . ?
C8 P1 C7 C1 -107.42(19) . . . . ?
C8 P1 C7 C5 78.1(3) . . . . ?
C8 P1 C12 C13 -73.35(18) . . . . ?
C8 P1 C12 C14 49.7(2) . . . . ?
C8 P1 C12 C15 168.83(15) . . . . ?
C12 P1 C7 C1 126.35(18) . . . . ?
C12 P1 C7 C5 -48.2(3) . . . . ?
C12 P1 C8 C9 168.12(15) . . . . ?
C12 P1 C8 C10 48.9(2) . . . . ?
C12 P1 C8 C11 -75.40(18) . . . . ?
C16 N1 C1 C2 -14.0(3) . . . . ?
C16 N1 C1 C7 171.6(2) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C16 C21 C20 -1.8(3) . . . . ?
C17 C16 C21 C24 178.3(2) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C17 C18 C19 C23 -179.5(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 C24 -179.6(2) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C21 C16 C17 C22 -177.1(2) . . . . ?
C22 C17 C18 C19 178.4(2) . . . . ?
C23 C19 C20 C21 179.5(2) . . . . ?
C25 C26 C27 F2 178.1(2) . . . . ?
C25 C26 C27 C28 -1.6(3) . . . . ?
C26 C25 C30 F5 179.51(18) . . . . ?
C26 C25 C30 C29 -1.4(3) . . . . ?
C26 C25 B1 Ga1 5.0(3) . . . . ?
C26 C25 B1 C31 -113.4(2) . . . . ?
C26 C25 B1 C37 116.3(2) . . . . ?
C26 C27 C28 F3 179.9(2) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 F4 -179.8(2) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 F5 179.4(2) . . . . ?
C28 C29 C30 C25 0.3(3) . . . . ?
C30 C25 C26 F1 -178.62(18) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
C30 C25 B1 Ga1 -176.57(16) . . . . ?
C30 C25 B1 C31 65.0(2) . . . . ?
C30 C25 B1 C37 -65.3(3) . . . . ?
C31 C32 C33 F7 -179.2(2) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C32 C31 C36 F10 177.81(18) . . . . ?
C32 C31 C36 C35 -3.0(3) . . . . ?
C32 C31 B1 Ga1 130.6(2) . . . . ?
C32 C31 B1 C25 -112.8(2) . . . . ?
C32 C31 B1 C37 16.5(3) . . . . ?
C32 C33 C34 F8 -179.3(2) . . . . ?
C32 C33 C34 C35 -0.8(3) . . . . ?
C33 C34 C35 F9 -179.5(2) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 F10 -179.03(19) . . . . ?
C34 C35 C36 C31 1.8(3) . . . . ?
C36 C31 C32 F6 -176.98(18) . . . . ?
C36 C31 C32 C33 2.5(3) . . . . ?
C36 C31 B1 Ga1 -52.6(2) . . . . ?
C36 C31 B1 C25 64.0(2) . . . . ?
C36 C31 B1 C37 -166.79(19) . . . . ?
C37 C38 C39 F12 179.0(2) . . . . ?
C37 C38 C39 C40 0.1(4) . . . . ?
C38 C37 C42 F15 -176.51(19) . . . . ?
C38 C37 C42 C41 1.6(3) . . . . ?
C38 C37 B1 Ga1 106.1(2) . . . . ?
C38 C37 B1 C25 -8.9(3) . . . . ?
C38 C37 B1 C31 -134.7(2) . . . . ?
C38 C39 C40 F13 179.4(2) . . . . ?
C38 C39 C40 C41 0.6(4) . . . . ?
C39 C40 C41 F14 178.2(2) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 F15 177.0(2) . . . . ?
C40 C41 C42 C37 -1.1(4) . . . . ?
C42 C37 C38 F11 178.25(19) . . . . ?
C42 C37 C38 C39 -1.1(3) . . . . ?
C42 C37 B1 Ga1 -68.4(2) . . . . ?
C42 C37 B1 C25 176.60(19) . . . . ?
C42 C37 B1 C31 50.9(3) . . . . ?
B1 C25 C26 F1 -0.1(3) . . . . ?
B1 C25 C26 C27 -179.4(2) . . . . ?
B1 C25 C30 F5 0.9(3) . . . . ?
B1 C25 C30 C29 -179.9(2) . . . . ?
B1 C31 C32 F6 -0.1(3) . . . . ?
B1 C31 C32 C33 179.4(2) . . . . ?
B1 C31 C36 F10 0.6(3) . . . . ?
B1 C31 C36 C35 179.8(2) . . . . ?
B1 C37 C38 F11 3.4(3) . . . . ?
B1 C37 C38 C39 -175.9(2) . . . . ?
B1 C37 C42 F15 -1.3(3) . . . . ?
B1 C37 C42 C41 176.8(2) . . . . ?
C43 C44 C45 C43 -0.1(6) . . . 5_666 ?
C45 C43 C44 C45 0.1(6) 5_666 . . . ?
C3A C5 C7 P1 -113.0(9) . . . . ?
C3A C5 C7 C1 72.1(9) . . . . ?
C3A C5 C6A C2 -56.0(18) . . . . ?
C4A C2 C6A C5 49.5(17) . . . . ?
C6A C2 C4A C3A -31(2) . . . . ?
C6A C5 C7 P1 135.6(9) . . . . ?
C6A C5 C7 C1 -39.4(9) . . . . ?
C6A C5 C3A C4A 40(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.234
_oxdiff_exptl_absorpt_empirical_full_min 0.833
