# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1587367'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H39.50 Al2 Cl6 F0.50 N2 O2 P'
_chemical_formula_weight         791.28

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5780(6)
_cell_length_b                   17.3535(9)
_cell_length_c                   21.0990(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.898(3)
_cell_angle_gamma                90
_cell_volume                     3845.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5613
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37242
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         26.392
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7842
_reflns_number_gt                5270
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+8.6935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7842
_refine_ls_number_parameters     396
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.47163(9) 0.23456(6) 0.28628(5) 0.0222(2) Uani 1 1 d . . . . .
Cl2 Cl 0.88070(11) 0.45637(6) 0.56481(6) 0.0398(3) Uani 1 1 d . . . . .
Cl1 Cl 0.77165(12) 0.27472(7) 0.60618(5) 0.0413(3) Uani 1 1 d . . . . .
Al1 Al 0.85259(11) 0.34045(7) 0.53726(5) 0.0216(3) Uani 1 1 d . . . . .
Cl6 Cl 0.90097(12) 0.51343(7) 0.21828(6) 0.0463(3) Uani 1 1 d . . . . .
Cl3 Cl 1.01167(12) 0.28697(8) 0.50414(6) 0.0459(3) Uani 1 1 d . . . . .
Al2 Al 0.75021(12) 0.56819(7) 0.25781(6) 0.0250(3) Uani 1 1 d . . . . .
Cl5 Cl 0.81730(13) 0.64566(7) 0.33183(6) 0.0501(3) Uani 1 1 d . . . . .
Cl4 Cl 0.61832(14) 0.62395(8) 0.19130(7) 0.0619(4) Uani 1 1 d . . . . .
O2 O 0.6652(2) 0.49246(15) 0.28993(13) 0.0267(6) Uani 1 1 d . . . . .
O1 O 0.7344(3) 0.34390(16) 0.47004(13) 0.0302(7) Uani 1 1 d . . . . .
N2 N 0.5282(3) 0.39854(16) 0.30400(13) 0.0146(6) Uani 1 1 d . . . . .
N1 N 0.5622(3) 0.32299(16) 0.40058(13) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.4951(3) 0.32537(19) 0.33471(16) 0.0159(7) Uani 1 1 d . . . . .
C7 C 0.5073(3) 0.2812(2) 0.45087(16) 0.0173(7) Uani 1 1 d . . . . .
C4 C 0.6416(3) 0.4299(2) 0.31692(17) 0.0186(8) Uani 1 1 d . . . . .
C18 C 0.2697(4) 0.5185(2) 0.21917(19) 0.0248(9) Uani 1 1 d . . . . .
H18A H 0.2125 0.5580 0.2284 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5347(3) 0.2028(2) 0.45974(18) 0.0215(8) Uani 1 1 d . . . . .
C16 C 0.4378(3) 0.4315(2) 0.25322(16) 0.0167(7) Uani 1 1 d . . . . .
C26 C 0.2298(3) 0.2941(2) 0.32671(17) 0.0202(8) Uani 1 1 d . . . . .
C21 C 0.4396(3) 0.4043(2) 0.19084(17) 0.0205(8) Uani 1 1 d . . . . .
C25 C 0.3693(3) 0.2899(2) 0.31912(16) 0.0181(8) Uani 1 1 d . . . . .
C3 C 0.7423(3) 0.3903(2) 0.36257(17) 0.0199(8) Uani 1 1 d . . . . .
C2 C 0.6779(3) 0.3509(2) 0.41406(18) 0.0203(8) Uani 1 1 d . . . . .
C17 C 0.3600(3) 0.4925(2) 0.26747(18) 0.0206(8) Uani 1 1 d . . . . .
C20 C 0.3481(4) 0.4331(2) 0.14435(19) 0.0280(9) Uani 1 1 d . . . . .
H20A H 0.3455 0.4144 0.1019 0.034 Uiso 1 1 calc R U . . .
C12 C 0.4414(4) 0.3231(2) 0.49289(17) 0.0226(8) Uani 1 1 d . . . . .
C19 C 0.2601(4) 0.4884(2) 0.1574(2) 0.0275(9) Uani 1 1 d . . . . .
C9 C 0.4842(4) 0.1661(2) 0.50952(18) 0.0272(9) Uani 1 1 d . . . . .
H9A H 0.4979 0.1123 0.5153 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3941(4) 0.2833(3) 0.54168(19) 0.0303(9) Uani 1 1 d . . . . .
H11A H 0.3460 0.3106 0.5697 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8045(4) 0.3269(2) 0.3245(2) 0.0289(9) Uani 1 1 d . . . . .
H6A H 0.8705 0.3002 0.3529 0.043 Uiso 1 1 calc R U . . .
H6B H 0.7394 0.2899 0.3073 0.043 Uiso 1 1 calc R U . . .
H6C H 0.8430 0.3507 0.2893 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3778(4) 0.5332(2) 0.33132(19) 0.0290(9) Uani 1 1 d . . . . .
H22A H 0.4450 0.5074 0.3596 0.043 Uiso 1 1 calc R U . . .
H22B H 0.4019 0.5869 0.3252 0.043 Uiso 1 1 calc R U . . .
H22C H 0.2980 0.5315 0.3505 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4144(4) 0.2050(3) 0.55115(19) 0.0318(10) Uani 1 1 d . . . . .
C23 C 0.5389(4) 0.3504(3) 0.17198(19) 0.0313(10) Uani 1 1 d . . . . .
H23A H 0.5960 0.3353 0.2100 0.047 Uiso 1 1 calc R U . . .
H23B H 0.4976 0.3044 0.1520 0.047 Uiso 1 1 calc R U . . .
H23C H 0.5880 0.3761 0.1416 0.047 Uiso 1 1 calc R U . . .
C5 C 0.8439(4) 0.4471(2) 0.39106(19) 0.0291(9) Uani 1 1 d . . . . .
H5A H 0.9075 0.4197 0.4203 0.044 Uiso 1 1 calc R U . . .
H5B H 0.8853 0.4706 0.3567 0.044 Uiso 1 1 calc R U . . .
H5C H 0.8040 0.4874 0.4144 0.044 Uiso 1 1 calc R U . . .
C29 C 0.1970(4) 0.2236(2) 0.3655(2) 0.0308(10) Uani 1 1 d . . . . .
H29A H 0.1065 0.2248 0.3712 0.046 Uiso 1 1 calc R U . . .
H29B H 0.2154 0.1764 0.3427 0.046 Uiso 1 1 calc R U . . .
H29C H 0.2483 0.2244 0.4074 0.046 Uiso 1 1 calc R U . . .
C13 C 0.4336(5) 0.4091(2) 0.4911(2) 0.0345(10) Uani 1 1 d . . . . .
H13A H 0.4710 0.4283 0.4539 0.052 Uiso 1 1 calc R U . . .
H13B H 0.3442 0.4250 0.4882 0.052 Uiso 1 1 calc R U . . .
H13C H 0.4804 0.4303 0.5302 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6225(4) 0.1599(2) 0.4215(2) 0.0352(10) Uani 1 1 d . . . . .
H14A H 0.6493 0.1940 0.3885 0.053 Uiso 1 1 calc R U . . .
H14B H 0.6975 0.1426 0.4497 0.053 Uiso 1 1 calc R U . . .
H14C H 0.5780 0.1151 0.4012 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1921(4) 0.3669(2) 0.3597(2) 0.0329(10) Uani 1 1 d . . . . .
H28A H 0.1005 0.3658 0.3630 0.049 Uiso 1 1 calc R U . . .
H28B H 0.2393 0.3699 0.4025 0.049 Uiso 1 1 calc R U . . .
H28C H 0.2121 0.4120 0.3348 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1560(4) 0.2888(3) 0.2595(2) 0.0439(13) Uani 1 1 d . . . . .
H27A H 0.0644 0.2913 0.2626 0.066 Uiso 1 1 calc R U . . .
H27B H 0.1805 0.3317 0.2334 0.066 Uiso 1 1 calc R U . . .
H27C H 0.1761 0.2399 0.2397 0.066 Uiso 1 1 calc R U . . .
C24 C 0.1600(4) 0.5171(3) 0.1064(2) 0.0402(11) Uani 1 1 d . . . . .
H24A H 0.1071 0.5557 0.1246 0.060 Uiso 1 1 calc R U . . .
H24B H 0.2011 0.5405 0.0719 0.060 Uiso 1 1 calc R U . . .
H24C H 0.1066 0.4739 0.0895 0.060 Uiso 1 1 calc R U . . .
C15 C 0.3679(5) 0.1645(3) 0.6076(2) 0.0539(14) Uani 1 1 d . . . . .
H15A H 0.3903 0.1098 0.6067 0.081 Uiso 1 1 calc R U . . .
H15B H 0.4080 0.1878 0.6473 0.081 Uiso 1 1 calc R U . . .
H15C H 0.2752 0.1699 0.6052 0.081 Uiso 1 1 calc R U . . .
C1SA C 0.6297(8) 0.4982(5) 0.0343(5) 0.075(3) Uiso 0.5 1 d G U P A -1
C2SA C 0.5500(8) 0.5622(4) 0.0292(5) 0.062(3) Uiso 0.5 1 d DG U P A -1
H2SA H 0.5749 0.6080 0.0521 0.075 Uiso 0.5 1 calc R U P A -1
C3SA C 0.4338(8) 0.5591(5) -0.0092(4) 0.049(2) Uiso 0.5 1 d G U P A -1
H3SA H 0.3793 0.6028 -0.0127 0.058 Uiso 0.5 1 calc R U P A -1
C4SA C 0.3973(8) 0.4921(5) -0.0426(4) 0.050(2) Uiso 0.5 1 d G U P A -1
H4SA H 0.3179 0.4900 -0.0689 0.060 Uiso 0.5 1 calc R U P A -1
C5SA C 0.4771(9) 0.4282(4) -0.0376(4) 0.055(3) Uiso 0.5 1 d G U P A -1
H5SA H 0.4522 0.3824 -0.0604 0.067 Uiso 0.5 1 calc R U P A -1
C6SA C 0.5932(8) 0.4312(4) 0.0009(5) 0.058(3) Uiso 0.5 1 d DG U P A -1
H6SA H 0.6477 0.3875 0.0044 0.070 Uiso 0.5 1 calc R U P A -1
F1S F 0.7279(14) 0.5007(6) 0.0666(6) 0.175(5) Uiso 0.5 1 d D U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C25 1.660(4) . ?
P1 C1 1.878(3) . ?
Cl2 Al1 2.1051(16) . ?
Cl1 Al1 2.1090(15) . ?
Al1 O1 1.776(3) . ?
Al1 Cl3 2.1127(16) . ?
Cl6 Al2 2.1123(16) . ?
Al2 O2 1.772(3) . ?
Al2 Cl4 2.0933(18) . ?
Al2 Cl5 2.1174(17) . ?
O2 C4 1.265(4) . ?
O1 C2 1.264(4) . ?
N2 C4 1.315(4) . ?
N2 C16 1.464(4) . ?
N2 C1 1.486(4) . ?
N1 C2 1.315(5) . ?
N1 C7 1.462(4) . ?
N1 C1 1.483(4) . ?
C1 C25 1.467(5) . ?
C7 C12 1.396(5) . ?
C7 C8 1.398(5) . ?
C4 C3 1.512(5) . ?
C18 C17 1.386(5) . ?
C18 C19 1.396(6) . ?
C18 H18A 0.9500 . ?
C8 C9 1.390(5) . ?
C8 C14 1.499(5) . ?
C16 C17 1.396(5) . ?
C16 C21 1.400(5) . ?
C26 C25 1.506(5) . ?
C26 C28 1.519(5) . ?
C26 C29 1.535(5) . ?
C26 C27 1.536(5) . ?
C21 C20 1.386(5) . ?
C21 C23 1.496(5) . ?
C3 C2 1.513(5) . ?
C3 C5 1.526(5) . ?
C3 C6 1.554(5) . ?
C17 C22 1.512(5) . ?
C20 C19 1.387(6) . ?
C20 H20A 0.9500 . ?
C12 C11 1.383(5) . ?
C12 C13 1.494(5) . ?
C19 C24 1.501(6) . ?
C9 C10 1.389(6) . ?
C9 H9A 0.9500 . ?
C11 C10 1.387(6) . ?
C11 H11A 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10 C15 1.514(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1SA F1S 1.172(16) . ?
C1SA C2SA 1.3900 . ?
C1SA C6SA 1.3900 . ?
C2SA C3SA 1.3900 . ?
C2SA H2SA 0.9500 . ?
C3SA C4SA 1.3900 . ?
C3SA H3SA 0.9500 . ?
C4SA C5SA 1.3900 . ?
C4SA H4SA 0.9500 . ?
C5SA C6SA 1.3900 . ?
C5SA H5SA 0.9500 . ?
C6SA H6SA 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
C25 P1 C1 48.52(16) . . ?
O1 Al1 Cl2 104.53(11) . . ?
O1 Al1 Cl1 105.30(11) . . ?
Cl2 Al1 Cl1 112.46(7) . . ?
O1 Al1 Cl3 105.24(11) . . ?
Cl2 Al1 Cl3 114.80(7) . . ?
Cl1 Al1 Cl3 113.32(7) . . ?
O2 Al2 Cl4 105.74(11) . . ?
O2 Al2 Cl6 105.02(11) . . ?
Cl4 Al2 Cl6 114.66(8) . . ?
O2 Al2 Cl5 109.22(11) . . ?
Cl4 Al2 Cl5 109.78(8) . . ?
Cl6 Al2 Cl5 112.01(8) . . ?
C4 O2 Al2 161.0(3) . . ?
C2 O1 Al1 163.4(3) . . ?
C4 N2 C16 119.3(3) . . ?
C4 N2 C1 121.3(3) . . ?
C16 N2 C1 119.1(3) . . ?
C2 N1 C7 117.8(3) . . ?
C2 N1 C1 121.4(3) . . ?
C7 N1 C1 120.4(3) . . ?
C25 C1 N1 121.2(3) . . ?
C25 C1 N2 121.0(3) . . ?
N1 C1 N2 108.7(3) . . ?
C25 C1 P1 57.94(18) . . ?
N1 C1 P1 120.2(2) . . ?
N2 C1 P1 120.1(2) . . ?
C12 C7 C8 122.2(3) . . ?
C12 C7 N1 118.3(3) . . ?
C8 C7 N1 119.1(3) . . ?
O2 C4 N2 119.1(3) . . ?
O2 C4 C3 120.9(3) . . ?
N2 C4 C3 120.0(3) . . ?
C17 C18 C19 122.1(4) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C14 119.9(3) . . ?
C7 C8 C14 122.9(3) . . ?
C17 C16 C21 122.2(3) . . ?
C17 C16 N2 119.3(3) . . ?
C21 C16 N2 118.4(3) . . ?
C25 C26 C28 113.8(3) . . ?
C25 C26 C29 107.8(3) . . ?
C28 C26 C29 109.3(3) . . ?
C25 C26 C27 107.1(3) . . ?
C28 C26 C27 109.9(4) . . ?
C29 C26 C27 108.8(3) . . ?
C20 C21 C16 117.2(3) . . ?
C20 C21 C23 119.4(3) . . ?
C16 C21 C23 123.3(3) . . ?
C1 C25 C26 146.2(3) . . ?
C1 C25 P1 73.5(2) . . ?
C26 C25 P1 140.3(3) . . ?
C4 C3 C2 108.6(3) . . ?
C4 C3 C5 111.5(3) . . ?
C2 C3 C5 111.4(3) . . ?
C4 C3 C6 107.6(3) . . ?
C2 C3 C6 107.8(3) . . ?
C5 C3 C6 109.8(3) . . ?
O1 C2 N1 119.3(3) . . ?
O1 C2 C3 120.8(3) . . ?
N1 C2 C3 119.9(3) . . ?
C18 C17 C16 117.4(3) . . ?
C18 C17 C22 120.3(3) . . ?
C16 C17 C22 122.2(3) . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C11 C12 C7 117.7(4) . . ?
C11 C12 C13 119.5(4) . . ?
C7 C12 C13 122.4(3) . . ?
C20 C19 C18 118.0(4) . . ?
C20 C19 C24 121.3(4) . . ?
C18 C19 C24 120.7(4) . . ?
C10 C9 C8 122.5(4) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
C12 C11 C10 122.2(4) . . ?
C12 C11 H11A 118.9 . . ?
C10 C11 H11A 118.9 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C15 120.6(4) . . ?
C9 C10 C15 121.3(4) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F1S C1SA C2SA 120.2(2) . . ?
F1S C1SA C6SA 119.8(2) . . ?
C2SA C1SA C6SA 120.0 . . ?
C3SA C2SA C1SA 120.0 . . ?
C3SA C2SA H2SA 120.0 . . ?
C1SA C2SA H2SA 120.0 . . ?
C4SA C3SA C2SA 120.0 . . ?
C4SA C3SA H3SA 120.0 . . ?
C2SA C3SA H3SA 120.0 . . ?
C3SA C4SA C5SA 120.0 . . ?
C3SA C4SA H4SA 120.0 . . ?
C5SA C4SA H4SA 120.0 . . ?
C6SA C5SA C4SA 120.0 . . ?
C6SA C5SA H5SA 120.0 . . ?
C4SA C5SA H5SA 120.0 . . ?
C5SA C6SA C1SA 120.0 . . ?
C5SA C6SA H6SA 120.0 . . ?
C1SA C6SA H6SA 120.0 . . ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1587368'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H30 Cl3 Ga N2 O2 P'
_chemical_formula_weight         657.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.6585(4)
_cell_length_b                   13.8981(6)
_cell_length_c                   25.9555(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3123.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      24.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1348
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.218
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48721
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6432
_reflns_number_gt                5416
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep 3'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+1.7072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2034 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6432
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0944
_refine_ls_wR_factor_gt          0.0883
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.87323(7) 0.29170(4) 0.66439(2) 0.02628(15) Uani 1 1 d . . . . .
P1 P 0.51524(15) 0.36161(8) 0.67077(5) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.5042(5) 0.7630(2) 0.59883(12) 0.0307(9) Uani 1 1 d . . . . .
O1 O 0.6656(4) 0.3041(2) 0.68086(12) 0.0256(8) Uani 1 1 d . . . . .
N2 N 0.5053(5) 0.5999(3) 0.58454(14) 0.0185(8) Uani 1 1 d . . . . .
N1 N 0.5442(5) 0.4781(3) 0.70108(14) 0.0193(8) Uani 1 1 d . . . . .
Cl1 Cl 0.98338(16) 0.25371(9) 0.73613(5) 0.0322(3) Uani 1 1 d . . . . .
Cl2 Cl 0.95445(18) 0.42652(11) 0.63258(6) 0.0422(4) Uani 1 1 d . . . . .
Cl3 Cl 0.9012(2) 0.17555(12) 0.61017(6) 0.0514(4) Uani 1 1 d . . . . .
C7 C 0.5197(5) 0.5157(3) 0.61387(17) 0.0180(10) Uani 1 1 d . . . . .
C9 C 0.5071(6) 0.6821(3) 0.61493(17) 0.0225(10) Uani 1 1 d . . . . .
C8 C 0.5144(6) 0.6539(3) 0.67216(17) 0.0213(10) Uani 1 1 d . . . . .
C1 C 0.5294(5) 0.5466(3) 0.66708(18) 0.0173(9) Uani 1 1 d . . . . .
C10 C 0.6544(7) 0.7012(4) 0.6971(2) 0.0388(14) Uani 1 1 d . . . . .
H10A H 0.6377 0.7708 0.6993 0.058 Uiso 1 1 calc R U . . .
H10B H 0.6692 0.6749 0.7318 0.058 Uiso 1 1 calc R U . . .
H10C H 0.7464 0.6883 0.6762 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3651(7) 0.6867(4) 0.6979(2) 0.0361(13) Uani 1 1 d . . . . .
H11A H 0.3635 0.7571 0.6999 0.054 Uiso 1 1 calc R U . . .
H11B H 0.2765 0.6644 0.6777 0.054 Uiso 1 1 calc R U . . .
H11C H 0.3593 0.6598 0.7328 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5040(6) 0.6115(3) 0.52894(16) 0.0187(10) Uani 1 1 d . . . . .
C26 C 0.3663(6) 0.6274(3) 0.50406(18) 0.0230(10) Uani 1 1 d . . . . .
C25 C 0.3706(7) 0.6414(3) 0.45112(18) 0.0282(11) Uani 1 1 d . . . . .
H25A H 0.2765 0.6501 0.4329 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5087(7) 0.6429(3) 0.42435(18) 0.0272(12) Uani 1 1 d . . . . .
C23 C 0.6445(7) 0.6297(4) 0.45108(19) 0.0296(12) Uani 1 1 d . . . . .
H23A H 0.7394 0.6314 0.4327 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6475(6) 0.6138(3) 0.50389(18) 0.0219(10) Uani 1 1 d . . . . .
C28 C 0.2137(6) 0.6288(4) 0.5323(2) 0.0351(13) Uani 1 1 d . . . . .
H28A H 0.1300 0.6413 0.5077 0.053 Uiso 1 1 calc R U . . .
H28B H 0.1968 0.5664 0.5490 0.053 Uiso 1 1 calc R U . . .
H28C H 0.2152 0.6796 0.5585 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7964(6) 0.6058(4) 0.5330(2) 0.0343(13) Uani 1 1 d . . . . .
H27A H 0.7744 0.5948 0.5696 0.051 Uiso 1 1 calc R U . . .
H27B H 0.8567 0.5519 0.5194 0.051 Uiso 1 1 calc R U . . .
H27C H 0.8553 0.6656 0.5291 0.051 Uiso 1 1 calc R U . . .
C29 C 0.5091(9) 0.6641(5) 0.3673(2) 0.0500(17) Uani 1 1 d . . . . .
H29A H 0.4026 0.6712 0.3551 0.075 Uiso 1 1 calc R U . . .
H29B H 0.5661 0.7238 0.3608 0.075 Uiso 1 1 calc R U . . .
H29C H 0.5589 0.6109 0.3488 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5324(6) 0.4902(3) 0.75635(17) 0.0201(10) Uani 1 1 d . . . . .
C17 C 0.3843(6) 0.4848(3) 0.77847(18) 0.0245(11) Uani 1 1 d . . . . .
C16 C 0.3752(6) 0.4934(3) 0.83195(19) 0.0285(11) Uani 1 1 d . . . . .
H16A H 0.2766 0.4906 0.8479 0.034 Uiso 1 1 calc R U . . .
C15 C 0.5036(7) 0.5056(3) 0.86234(17) 0.0258(11) Uani 1 1 d . . . . .
C14 C 0.6483(6) 0.5107(3) 0.83896(19) 0.0253(11) Uani 1 1 d . . . . .
H14A H 0.7372 0.5199 0.8598 0.030 Uiso 1 1 calc R U . . .
C13 C 0.6659(6) 0.5025(3) 0.78583(19) 0.0225(11) Uani 1 1 d . . . . .
C19 C 0.2393(6) 0.4732(4) 0.7478(2) 0.0378(14) Uani 1 1 d . . . . .
H19A H 0.2651 0.4682 0.7111 0.057 Uiso 1 1 calc R U . . .
H19B H 0.1854 0.4148 0.7588 0.057 Uiso 1 1 calc R U . . .
H19C H 0.1724 0.5292 0.7533 0.057 Uiso 1 1 calc R U . . .
C18 C 0.8238(6) 0.5058(4) 0.7623(2) 0.0280(12) Uani 1 1 d . . . . .
H18A H 0.9011 0.5148 0.7894 0.042 Uiso 1 1 calc R U . . .
H18B H 0.8441 0.4453 0.7441 0.042 Uiso 1 1 calc R U . . .
H18C H 0.8295 0.5594 0.7378 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4877(8) 0.5082(3) 0.92021(18) 0.0340(13) Uani 1 1 d . . . . .
H20A H 0.5897 0.5174 0.9358 0.051 Uiso 1 1 calc R U . . .
H20B H 0.4199 0.5616 0.9301 0.051 Uiso 1 1 calc R U . . .
H20C H 0.4432 0.4474 0.9323 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5191(6) 0.4187(3) 0.60716(17) 0.0212(10) Uani 1 1 d . . . . .
C3 C 0.4925(7) 0.3561(3) 0.55928(18) 0.0269(12) Uani 1 1 d . . . . .
C4 C 0.4782(9) 0.2500(4) 0.5750(2) 0.0463(17) Uani 1 1 d . . . . .
H4A H 0.3922 0.2426 0.5992 0.069 Uiso 1 1 calc R U . . .
H4B H 0.4590 0.2107 0.5443 0.069 Uiso 1 1 calc R U . . .
H4C H 0.5743 0.2291 0.5915 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3411(6) 0.3836(4) 0.5325(2) 0.0318(13) Uani 1 1 d . . . . .
H6A H 0.2554 0.3775 0.5570 0.048 Uiso 1 1 calc R U . . .
H6B H 0.3476 0.4502 0.5203 0.048 Uiso 1 1 calc R U . . .
H6C H 0.3236 0.3406 0.5032 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6266(7) 0.3651(4) 0.5218(2) 0.0372(13) Uani 1 1 d . . . . .
H5A H 0.7228 0.3474 0.5393 0.056 Uiso 1 1 calc R U . . .
H5B H 0.6096 0.3221 0.4924 0.056 Uiso 1 1 calc R U . . .
H5C H 0.6337 0.4317 0.5096 0.056 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 O1 1.856(3) . ?
Ga1 Cl3 2.1552(15) . ?
Ga1 Cl1 2.1577(13) . ?
Ga1 Cl2 2.1650(15) . ?
P1 O1 1.550(3) . ?
P1 N1 1.817(4) . ?
P1 C2 1.832(5) . ?
O2 C9 1.200(5) . ?
N2 C9 1.389(6) . ?
N2 C7 1.401(6) . ?
N2 C21 1.452(6) . ?
N1 C1 1.304(6) . ?
N1 C12 1.448(6) . ?
C7 C2 1.360(6) . ?
C7 C1 1.449(6) . ?
C9 C8 1.538(6) . ?
C8 C1 1.503(6) . ?
C8 C11 1.525(7) . ?
C8 C10 1.524(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C26 1.374(7) . ?
C21 C22 1.402(7) . ?
C26 C25 1.388(7) . ?
C26 C28 1.511(7) . ?
C25 C24 1.383(8) . ?
C25 H25A 0.9500 . ?
C24 C23 1.377(8) . ?
C24 C29 1.510(7) . ?
C23 C22 1.388(7) . ?
C23 H23A 0.9500 . ?
C22 C27 1.499(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C12 C13 1.397(7) . ?
C12 C17 1.407(7) . ?
C17 C16 1.396(7) . ?
C17 C19 1.495(8) . ?
C16 C15 1.373(7) . ?
C16 H16A 0.9500 . ?
C15 C14 1.394(7) . ?
C15 C20 1.509(6) . ?
C14 C13 1.392(7) . ?
C14 H14A 0.9500 . ?
C13 C18 1.498(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 C3 1.534(6) . ?
C3 C5 1.519(8) . ?
C3 C6 1.531(8) . ?
C3 C4 1.535(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
O1 Ga1 Cl3 109.19(11) . . ?
O1 Ga1 Cl1 104.60(10) . . ?
Cl3 Ga1 Cl1 109.30(6) . . ?
O1 Ga1 Cl2 108.80(11) . . ?
Cl3 Ga1 Cl2 111.27(7) . . ?
Cl1 Ga1 Cl2 113.41(6) . . ?
O1 P1 N1 105.70(19) . . ?
O1 P1 C2 111.1(2) . . ?
N1 P1 C2 90.12(19) . . ?
P1 O1 Ga1 145.3(2) . . ?
C9 N2 C7 112.2(4) . . ?
C9 N2 C21 118.2(3) . . ?
C7 N2 C21 129.3(4) . . ?
C1 N1 C12 125.4(4) . . ?
C1 N1 P1 110.1(3) . . ?
C12 N1 P1 121.5(3) . . ?
C2 C7 N2 139.3(4) . . ?
C2 C7 C1 114.6(4) . . ?
N2 C7 C1 106.0(4) . . ?
O2 C9 N2 125.0(4) . . ?
O2 C9 C8 125.2(4) . . ?
N2 C9 C8 109.8(4) . . ?
C1 C8 C11 114.1(4) . . ?
C1 C8 C10 113.3(4) . . ?
C11 C8 C10 111.1(4) . . ?
C1 C8 C9 99.9(3) . . ?
C11 C8 C9 108.2(4) . . ?
C10 C8 C9 109.4(4) . . ?
N1 C1 C7 115.8(4) . . ?
N1 C1 C8 132.3(4) . . ?
C7 C1 C8 111.9(4) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C21 C22 123.2(4) . . ?
C26 C21 N2 119.5(4) . . ?
C22 C21 N2 117.1(4) . . ?
C21 C26 C25 117.7(5) . . ?
C21 C26 C28 122.2(4) . . ?
C25 C26 C28 120.1(5) . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C29 121.2(5) . . ?
C25 C24 C29 119.9(5) . . ?
C24 C23 C22 122.3(5) . . ?
C24 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C23 C22 C21 116.4(5) . . ?
C23 C22 C27 121.7(5) . . ?
C21 C22 C27 121.8(4) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C12 C17 122.5(4) . . ?
C13 C12 N1 119.9(4) . . ?
C17 C12 N1 117.5(4) . . ?
C16 C17 C12 116.9(5) . . ?
C16 C17 C19 119.4(5) . . ?
C12 C17 C19 123.6(4) . . ?
C15 C16 C17 122.4(5) . . ?
C15 C16 H16A 118.8 . . ?
C17 C16 H16A 118.8 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 C20 120.1(5) . . ?
C14 C15 C20 120.9(5) . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C12 C13 C14 117.5(5) . . ?
C12 C13 C18 122.4(4) . . ?
C14 C13 C18 120.1(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C2 C3 131.8(4) . . ?
C7 C2 P1 108.3(3) . . ?
C3 C2 P1 118.8(3) . . ?
C5 C3 C6 110.1(4) . . ?
C5 C3 C2 110.9(4) . . ?
C6 C3 C2 110.7(4) . . ?
C5 C3 C4 108.1(5) . . ?
C6 C3 C4 106.9(5) . . ?
C2 C3 C4 110.0(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.077

