# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bg086
_database_code_depnum_ccdc_archive 'CCDC 1959904'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-08-01
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H57 Al N4 P2'
_chemical_formula_sum            'C56 H57 Al N4 P2'
_chemical_formula_weight         874.97
_chemical_absolute_configuration syn
_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'
Al Al 0.0645 0.0514 '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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.1730(2)
_cell_length_b                   14.6537(5)
_cell_length_c                   9.8443(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2621.55(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21387
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_correction_T_min  0.7996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.546
_diffrn_reflns_theta_min         1.785
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5686
_reflns_number_total             7327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7327
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      0.947
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 C3, C2, C7, C6, C5, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
;
_atom_sites_solution_hydrogens   difmap
_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
P1 P 0.61185(3) 0.40181(4) 0.54189(5) 0.02474(12) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.500000 0.63413(8) 0.02345(18) Uani 1 2 d S T P . .
C1 C 0.66382(12) 0.53126(16) 0.7134(2) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.61127(9) 0.50336(12) 0.60712(15) 0.0256(3) Uani 1 1 d . . . . .
N2 N 0.52330(9) 0.38835(12) 0.53893(17) 0.0260(4) Uani 1 1 d . . . . .
C2 C 0.74375(11) 0.53144(15) 0.6655(2) 0.0300(5) Uani 1 1 d . U . . .
C3 C 0.76248(13) 0.56764(17) 0.5404(3) 0.0367(5) Uani 1 1 d . U . . .
C4 C 0.83465(15) 0.5677(2) 0.4954(3) 0.0485(7) Uani 1 1 d . U . . .
C5 C 0.88838(16) 0.53159(19) 0.5738(4) 0.0557(8) Uani 1 1 d . U . . .
C6 C 0.87200(15) 0.4976(2) 0.6995(4) 0.0654(10) Uani 1 1 d . U . . .
C7 C 0.79903(14) 0.4971(2) 0.7476(3) 0.0487(6) Uani 1 1 d . U . . .
C8 C 0.64373(15) 0.62637(19) 0.7640(3) 0.0395(6) Uani 1 1 d . . . . .
C9 C 0.47727(12) 0.31567(15) 0.4820(2) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.48684(11) 0.29814(15) 0.3292(2) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.48227(14) 0.37149(17) 0.2398(2) 0.0379(5) Uani 1 1 d . . . . .
C12 C 0.48432(16) 0.35825(19) 0.1004(3) 0.0473(7) Uani 1 1 d . . . . .
C13 C 0.49095(15) 0.27151(19) 0.0484(2) 0.0461(6) Uani 1 1 d . . . . .
C14 C 0.49771(16) 0.19905(19) 0.1349(2) 0.0450(6) Uani 1 1 d . . . . .
C15 C 0.49484(14) 0.21229(16) 0.2748(2) 0.0375(5) Uani 1 1 d . . . . .
C16 C 0.48028(15) 0.22811(17) 0.5653(2) 0.0368(5) Uani 1 1 d . . . . .
C17 C 0.65161(11) 0.39205(16) 0.3750(2) 0.0288(4) Uani 1 1 d . . . . .
C18 C 0.66925(13) 0.30704(17) 0.3197(2) 0.0335(5) Uani 1 1 d . . . . .
C19 C 0.69092(14) 0.30013(19) 0.1852(2) 0.0416(6) Uani 1 1 d . . . . .
C20 C 0.69497(16) 0.37749(19) 0.1048(3) 0.0482(7) Uani 1 1 d . . . . .
C21 C 0.67774(17) 0.4610(2) 0.1583(2) 0.0473(7) Uani 1 1 d . . . . .
C22 C 0.65651(14) 0.46897(17) 0.2927(2) 0.0366(5) Uani 1 1 d . . . . .
C23 C 0.66294(12) 0.32174(15) 0.6458(2) 0.0287(4) Uani 1 1 d . . . . .
C24 C 0.73705(13) 0.30241(18) 0.6237(2) 0.0375(5) Uani 1 1 d . . . . .
C25 C 0.77495(16) 0.2462(2) 0.7128(3) 0.0491(7) Uani 1 1 d . . . . .
C26 C 0.73952(18) 0.2083(2) 0.8222(3) 0.0540(8) Uani 1 1 d . . . . .
C27 C 0.66562(17) 0.22733(19) 0.8462(3) 0.0484(7) Uani 1 1 d . . . . .
C28 C 0.62828(14) 0.28413(17) 0.7590(2) 0.0362(5) Uani 1 1 d . . . . .
H1 H 0.6588(12) 0.4905(16) 0.799(2) 0.027(6) Uiso 1 1 d . . . . .
H H 0.500000 0.500000 0.784(4) 0.047(10) Uiso 1 2 d S T P . .
H19 H 0.7061(15) 0.2409(19) 0.150(3) 0.042(7) Uiso 1 1 d . . . . .
H13 H 0.4935(14) 0.2584(15) -0.054(2) 0.033(6) Uiso 1 1 d . . . . .
H21 H 0.6768(14) 0.5105(19) 0.105(3) 0.041(7) Uiso 1 1 d . . . . .
H11 H 0.4801(13) 0.4307(18) 0.278(2) 0.035(7) Uiso 1 1 d . . . . .
H8A H 0.5949(16) 0.6263(19) 0.787(3) 0.050(8) Uiso 1 1 d . . . . .
H14 H 0.5047(17) 0.148(2) 0.106(3) 0.053(8) Uiso 1 1 d . . . . .
H6 H 0.9046(17) 0.477(2) 0.751(3) 0.055(9) Uiso 1 1 d . . . . .
H16A H 0.5286(15) 0.1991(16) 0.554(2) 0.035(6) Uiso 1 1 d . . . . .
H7 H 0.789(2) 0.476(3) 0.836(4) 0.111(15) Uiso 1 1 d . . . . .
H27 H 0.6360(14) 0.1992(17) 0.933(3) 0.040(7) Uiso 1 1 d . . . . .
H12 H 0.4794(16) 0.414(2) 0.036(3) 0.061(8) Uiso 1 1 d . . . . .
H22 H 0.6469(15) 0.530(2) 0.333(3) 0.048(8) Uiso 1 1 d . . . . .
H20 H 0.7068(14) 0.3711(17) 0.008(3) 0.039(7) Uiso 1 1 d . . . . .
H8B H 0.6733(17) 0.637(2) 0.836(3) 0.064(9) Uiso 1 1 d . . . . .
H28 H 0.5764(15) 0.3006(18) 0.778(3) 0.043(7) Uiso 1 1 d . . . . .
H3 H 0.7255(16) 0.5890(19) 0.479(3) 0.051(8) Uiso 1 1 d . . . . .
H24 H 0.7643(14) 0.3304(17) 0.547(3) 0.038(7) Uiso 1 1 d . . . . .
H5 H 0.9384(18) 0.530(2) 0.528(3) 0.062(9) Uiso 1 1 d . . . . .
H9 H 0.4317(14) 0.3408(16) 0.495(2) 0.033(6) Uiso 1 1 d . . . . .
H25 H 0.8252(16) 0.2278(19) 0.702(3) 0.050(8) Uiso 1 1 d . . . . .
H16B H 0.4476(13) 0.1849(16) 0.530(2) 0.025(6) Uiso 1 1 d . . . . .
H15 H 0.4984(18) 0.155(2) 0.341(3) 0.061(8) Uiso 1 1 d . . . . .
H18 H 0.6639(12) 0.2517(17) 0.376(2) 0.029(6) Uiso 1 1 d . . . . .
H16C H 0.4683(15) 0.2483(19) 0.665(3) 0.053(8) Uiso 1 1 d . . . . .
H8C H 0.6496(13) 0.6741(18) 0.696(3) 0.032(6) Uiso 1 1 d . . . . .
H4 H 0.8448(16) 0.593(2) 0.399(3) 0.055(8) Uiso 1 1 d . . . . .
H26 H 0.7663(18) 0.166(2) 0.887(3) 0.068(9) Uiso 1 1 d . . . . .


_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 Al1 2.6507(6) . ?
P1 N1 1.6208(19) . ?
P1 N2 1.6215(17) . ?
P1 C17 1.800(2) . ?
P1 C23 1.812(2) . ?
Al1 N1 2.0402(17) 2_665 ?
Al1 N1 2.0402(17) . ?
Al1 N2 1.9325(17) 2_665 ?
Al1 N2 1.9325(17) . ?
Al1 H 1.48(4) . ?
Al1 H 1.48(4) . ?
C1 N1 1.474(3) . ?
C1 C2 1.527(3) . ?
C1 C8 1.524(3) . ?
C1 H1 1.04(2) . ?
N2 C9 1.466(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.96(3) . ?
C4 C5 1.353(4) . ?
C4 H4 1.04(3) . ?
C5 C6 1.367(5) . ?
C5 H5 1.01(3) . ?
C6 C7 1.408(4) . ?
C6 H6 0.84(3) . ?
C7 H7 0.95(4) . ?
C8 H8A 0.92(3) . ?
C8 H8B 0.90(3) . ?
C8 H8C 0.98(3) . ?
C9 C10 1.536(3) . ?
C9 C16 1.524(3) . ?
C9 H9 0.91(2) . ?
C10 C11 1.392(3) . ?
C10 C15 1.375(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.95(3) . ?
C12 C13 1.375(4) . ?
C12 H12 1.03(3) . ?
C13 C14 1.366(4) . ?
C13 H13 1.03(2) . ?
C14 C15 1.392(3) . ?
C14 H14 0.81(3) . ?
C15 H15 1.06(3) . ?
C16 H16A 0.98(3) . ?
C16 H16B 0.93(2) . ?
C16 H16C 1.04(3) . ?
C17 C18 1.397(3) . ?
C17 C22 1.391(3) . ?
C18 C19 1.385(3) . ?
C18 H18 0.99(2) . ?
C19 C20 1.384(4) . ?
C19 H19 0.97(3) . ?
C20 C21 1.369(4) . ?
C20 H20 0.98(2) . ?
C21 C22 1.383(3) . ?
C21 H21 0.89(3) . ?
C22 H22 0.99(3) . ?
C23 C24 1.393(3) . ?
C23 C28 1.394(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.99(3) . ?
C25 C26 1.372(4) . ?
C25 H25 0.96(3) . ?
C26 C27 1.392(4) . ?
C26 H26 1.02(3) . ?
C27 C28 1.375(3) . ?
C27 H27 1.09(3) . ?
C28 H28 0.99(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 Al1 50.28(6) . . ?
N1 P1 N2 96.46(9) . . ?
N1 P1 C17 115.92(10) . . ?
N1 P1 C23 111.98(9) . . ?
N2 P1 Al1 46.47(6) . . ?
N2 P1 C17 111.85(9) . . ?
N2 P1 C23 116.09(10) . . ?
C17 P1 Al1 131.56(8) . . ?
C17 P1 C23 104.94(10) . . ?
C23 P1 Al1 123.44(7) . . ?
P1 Al1 P1 139.94(4) 2_665 . ?
P1 Al1 H 110.032(19) . . ?
P1 Al1 H 110.032(19) 2_665 . ?
N1 Al1 P1 37.67(5) 2_665 2_665 ?
N1 Al1 P1 134.61(5) . 2_665 ?
N1 Al1 P1 37.67(5) . . ?
N1 Al1 P1 134.61(5) 2_665 . ?
N1 Al1 N1 165.03(9) . 2_665 ?
N1 Al1 H 97.49(5) 2_665 . ?
N1 Al1 H 97.49(5) . . ?
N2 Al1 P1 37.47(5) 2_665 2_665 ?
N2 Al1 P1 117.48(6) 2_665 . ?
N2 Al1 P1 117.48(6) . 2_665 ?
N2 Al1 P1 37.47(5) . . ?
N2 Al1 N1 97.68(7) . 2_665 ?
N2 Al1 N1 74.93(7) 2_665 2_665 ?
N2 Al1 N1 97.67(7) 2_665 . ?
N2 Al1 N1 74.94(7) . . ?
N2 Al1 N2 121.98(11) 2_665 . ?
N2 Al1 H 119.01(5) . . ?
N2 Al1 H 119.01(5) 2_665 . ?
H Al1 P1 110.032(19) . 2_665 ?
H Al1 P1 110.032(19) . . ?
H Al1 N1 97.49(5) . 2_665 ?
H Al1 N1 97.49(5) . . ?
H Al1 N2 119.01(5) . 2_665 ?
H Al1 N2 119.01(5) . . ?
H Al1 H 0.000(8) . . ?
N1 C1 C2 113.42(17) . . ?
N1 C1 C8 109.29(19) . . ?
N1 C1 H1 111.1(12) . . ?
C2 C1 H1 109.6(12) . . ?
C8 C1 C2 109.09(19) . . ?
C8 C1 H1 103.9(12) . . ?
P1 N1 Al1 92.05(8) . . ?
C1 N1 P1 122.11(14) . . ?
C1 N1 Al1 123.79(12) . . ?
P1 N2 Al1 96.07(8) . . ?
C9 N2 P1 131.43(14) . . ?
C9 N2 Al1 132.50(13) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 118.7(2) . . ?
C7 C2 C1 120.6(2) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 121.0(17) . . ?
C4 C3 H3 117.6(17) . . ?
C3 C4 H4 117.6(16) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 122.3(16) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 113.6(17) . . ?
C6 C5 H5 126.2(17) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 122(2) . . ?
C7 C6 H6 117(2) . . ?
C2 C7 C6 119.0(3) . . ?
C2 C7 H7 121(3) . . ?
C6 C7 H7 120(3) . . ?
C1 C8 H8A 108.3(18) . . ?
C1 C8 H8B 106(2) . . ?
C1 C8 H8C 113.8(14) . . ?
H8A C8 H8B 112(3) . . ?
H8A C8 H8C 106(2) . . ?
H8B C8 H8C 111(2) . . ?
N2 C9 C10 115.55(17) . . ?
N2 C9 C16 112.68(17) . . ?
N2 C9 H9 99.8(15) . . ?
C10 C9 H9 107.9(15) . . ?
C16 C9 C10 112.48(19) . . ?
C16 C9 H9 107.2(15) . . ?
C11 C10 C9 118.9(2) . . ?
C15 C10 C9 123.1(2) . . ?
C15 C10 C11 117.8(2) . . ?
C10 C11 H11 117.2(15) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 121.6(15) . . ?
C11 C12 H12 119.4(15) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.6(15) . . ?
C12 C13 H13 122.8(13) . . ?
C14 C13 C12 119.6(2) . . ?
C14 C13 H13 117.5(13) . . ?
C13 C14 C15 120.3(2) . . ?
C13 C14 H14 121(2) . . ?
C15 C14 H14 119(2) . . ?
C10 C15 C14 121.1(2) . . ?
C10 C15 H15 119.1(15) . . ?
C14 C15 H15 119.8(15) . . ?
C9 C16 H16A 109.7(14) . . ?
C9 C16 H16B 110.5(14) . . ?
C9 C16 H16C 105.0(16) . . ?
H16A C16 H16B 104(2) . . ?
H16A C16 H16C 114(2) . . ?
H16B C16 H16C 114(2) . . ?
C18 C17 P1 121.26(18) . . ?
C22 C17 P1 119.54(17) . . ?
C22 C17 C18 118.7(2) . . ?
C17 C18 H18 119.4(13) . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 120.3(13) . . ?
C18 C19 H19 118.9(15) . . ?
C20 C19 C18 120.1(2) . . ?
C20 C19 H19 120.9(15) . . ?
C19 C20 H20 119.2(15) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.6(15) . . ?
C20 C21 C22 120.5(3) . . ?
C20 C21 H21 120.3(16) . . ?
C22 C21 H21 119.1(16) . . ?
C17 C22 H22 118.8(16) . . ?
C21 C22 C17 120.5(2) . . ?
C21 C22 H22 120.6(16) . . ?
C24 C23 P1 122.60(18) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 P1 118.40(17) . . ?
C23 C24 H24 121.1(15) . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 118.7(15) . . ?
C24 C25 H25 124.8(17) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 114.8(17) . . ?
C25 C26 C27 120.3(3) . . ?
C25 C26 H26 121.1(18) . . ?
C27 C26 H26 118.5(18) . . ?
C26 C27 H27 122.3(13) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 118.3(14) . . ?
C23 C28 H28 119.2(15) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.8(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.148 221.8 46.9 '0.5 Et2O'
2 0.500 0.000 0.852 221.8 46.8 '0.5 Et2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bg298
_database_code_depnum_ccdc_archive 'CCDC 1959906'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
christoph.schoo@kit.edu
roesky@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 Cl Ga N4 P2, 0.5(C4 H10 O)'
_chemical_formula_sum            'C58 H61 Cl Ga N4 O0.50 P2'
_chemical_formula_weight         989.21
_chemical_absolute_configuration syn
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.4844(4)
_cell_length_b                   14.5247(8)
_cell_length_c                   10.2958(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2764.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9664
_cell_measurement_temperature    240
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19503
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         1.783
_diffrn_ambient_temperature      240
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 144 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3984
_reflns_number_total             7672
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Flack x determined using 1151 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      0.983
_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)+(0.1082P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1979
_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
 C32-C31 \\sim C29-C30
 with sigma of 0.02
 O1-C31 \\sim O1-C29
 with sigma of 0.02
 C32-O1 \\sim O1-C30
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.25) C29(0.25) H29A(0.25) H29B(0.25) C30(0.25) H30C(0.25)
 H30A(0.25) H30B(0.25) C31(0.25) H31A(0.25) H31B(0.25) C32(0.25) H32A(0.25)
 H32B(0.25) H32C(0.25)
6.a Free rotating group:
 O1(C29,C30,C31,C32)
6.b Ternary CH refined with riding coordinates:
 C1(H1), C9(H9)
6.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B)
6.d Me refined with riding coordinates:
 C30(H30C,H30A,H30B)
6.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
6.f Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_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 0.500000 0.500000 0.62609(8) 0.0433(3) Uani 1 2 d S T P . .
Cl1 Cl 0.500000 0.500000 0.84362(19) 0.0707(7) Uani 1 2 d S T P . .
P1 P 0.61473(9) 0.40137(13) 0.54422(17) 0.0465(4) Uani 1 1 d . . . . .
N1 N 0.5282(3) 0.3850(4) 0.5425(5) 0.0475(13) Uani 1 1 d . . . . .
N2 N 0.6120(3) 0.5055(5) 0.6018(4) 0.0483(11) Uani 1 1 d . . . . .
C1 C 0.4828(4) 0.3091(5) 0.4900(6) 0.0515(18) Uani 1 1 d . . . . .
H1 H 0.432110 0.328587 0.504136 0.062 Uiso 1 1 calc R . . . .
C2 C 0.4901(4) 0.2939(5) 0.3432(6) 0.0499(15) Uani 1 1 d . . . . .
C3 C 0.4816(5) 0.3679(6) 0.2606(8) 0.079(3) Uani 1 1 d . . . . .
H3 H 0.475216 0.427186 0.295488 0.095 Uiso 1 1 calc R . . . .
C4 C 0.4822(7) 0.3564(9) 0.1289(10) 0.109(4) Uani 1 1 d . . . . .
H4 H 0.474771 0.407677 0.074716 0.131 Uiso 1 1 calc R . . . .
C5 C 0.4937(8) 0.2694(9) 0.0727(9) 0.105(4) Uani 1 1 d . . . . .
H5 H 0.495665 0.261896 -0.017903 0.127 Uiso 1 1 calc R . . . .
C6 C 0.5019(7) 0.1973(7) 0.1529(8) 0.090(3) Uani 1 1 d . . . . .
H6 H 0.509162 0.138016 0.118871 0.108 Uiso 1 1 calc R . . . .
C7 C 0.4995(6) 0.2107(5) 0.2876(7) 0.0709(18) Uani 1 1 d . . . . .
H7 H 0.504721 0.159134 0.341906 0.085 Uiso 1 1 calc R . . . .
C8 C 0.4920(6) 0.2203(5) 0.5678(7) 0.075(2) Uani 1 1 d . . . . .
H8A H 0.541160 0.197875 0.558110 0.112 Uiso 1 1 calc GR . . . .
H8B H 0.458429 0.174227 0.535852 0.112 Uiso 1 1 calc GR . . . .
H8C H 0.482294 0.232322 0.658803 0.112 Uiso 1 1 calc GR . . . .
C9 C 0.6642(4) 0.5383(5) 0.7037(7) 0.0563(18) Uani 1 1 d . . . . .
H9 H 0.657791 0.500361 0.782755 0.068 Uiso 1 1 calc R . . . .
C10 C 0.7422(4) 0.5315(5) 0.6602(9) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.7646(4) 0.5628(6) 0.5355(10) 0.073(2) Uani 1 1 d . . . . .
H11 H 0.729978 0.587051 0.478100 0.088 Uiso 1 1 calc R . . . .
C12 C 0.8360(6) 0.5583(8) 0.4973(14) 0.105(4) Uani 1 1 d . . . . .
H12 H 0.849333 0.583759 0.416805 0.126 Uiso 1 1 calc R . . . .
C13 C 0.8865(6) 0.5191(11) 0.5705(18) 0.129(6) Uani 1 1 d . . . . .
H13 H 0.933583 0.510996 0.538199 0.154 Uiso 1 1 calc R . . . .
C14 C 0.8690(6) 0.4901(11) 0.696(2) 0.134(5) Uani 1 1 d . . . . .
H14 H 0.905489 0.466971 0.750757 0.161 Uiso 1 1 calc R . . . .
C15 C 0.7938(5) 0.4955(8) 0.7441(11) 0.096(3) Uani 1 1 d . . . . .
H15 H 0.781339 0.475330 0.827899 0.116 Uiso 1 1 calc R . . . .
C16 C 0.6485(5) 0.6381(7) 0.7374(9) 0.075(2) Uani 1 1 d . . . . .
H16A H 0.658613 0.676717 0.662710 0.113 Uiso 1 1 calc GR . . . .
H16B H 0.678763 0.656933 0.809619 0.113 Uiso 1 1 calc GR . . . .
H16C H 0.597968 0.644489 0.761443 0.113 Uiso 1 1 calc GR . . . .
C17 C 0.6648(4) 0.3236(5) 0.6452(7) 0.0586(19) Uani 1 1 d . . . . .
C18 C 0.6325(5) 0.2917(6) 0.7616(8) 0.068(2) Uani 1 1 d . . . . .
H18 H 0.584230 0.307155 0.780142 0.081 Uiso 1 1 calc R . . . .
C19 C 0.6711(7) 0.2384(7) 0.8479(10) 0.098(3) Uani 1 1 d . . . . .
H19 H 0.650006 0.218445 0.926106 0.117 Uiso 1 1 calc R . . . .
C20 C 0.7422(8) 0.2146(8) 0.8167(15) 0.111(5) Uani 1 1 d . . . . .
H20 H 0.768125 0.175384 0.872424 0.134 Uiso 1 1 calc R . . . .
C21 C 0.7746(6) 0.2466(8) 0.7088(11) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.823383 0.232719 0.692289 0.110 Uiso 1 1 calc R . . . .
C22 C 0.7363(4) 0.2992(6) 0.6233(10) 0.073(2) Uani 1 1 d . . . . .
H22 H 0.759145 0.319659 0.546960 0.088 Uiso 1 1 calc R . . . .
C23 C 0.6530(3) 0.3893(5) 0.3846(7) 0.0535(16) Uani 1 1 d . . . . .
C24 C 0.6687(4) 0.3059(6) 0.3301(8) 0.064(2) Uani 1 1 d . . . . .
H24 H 0.665339 0.252127 0.380435 0.076 Uiso 1 1 calc R . . . .
C25 C 0.6892(5) 0.3003(8) 0.2026(9) 0.082(3) Uani 1 1 d . . . . .
H25 H 0.702733 0.243101 0.167412 0.098 Uiso 1 1 calc R . . . .
C26 C 0.6903(6) 0.3791(8) 0.1243(10) 0.097(3) Uani 1 1 d . . . . .
H26 H 0.700756 0.373428 0.035328 0.116 Uiso 1 1 calc R . . . .
C27 C 0.6765(7) 0.4625(8) 0.1746(9) 0.098(4) Uani 1 1 d . . . . .
H27 H 0.679914 0.515570 0.122592 0.117 Uiso 1 1 calc R . . . .
C28 C 0.6572(5) 0.4692(6) 0.3046(8) 0.072(2) Uani 1 1 d . . . . .
H28 H 0.646696 0.527292 0.340388 0.086 Uiso 1 1 calc R . . . .
O1 O 0.9958(12) 0.5154(14) 0.0975(14) 0.066(7) Uani 0.25 1 d D U . A -1
C29 C 0.9387(16) 0.4579(19) 0.142(2) 0.092(10) Uani 0.25 1 d DG U . A -1
H29A H 0.928161 0.471137 0.233307 0.111 Uiso 0.25 1 calc R . . A -1
H29B H 0.952832 0.393128 0.134553 0.111 Uiso 0.25 1 calc R . . A -1
C30 C 0.8730(15) 0.476(2) 0.061(3) 0.115(18) Uani 0.25 1 d DG U . A -1
H30C H 0.833515 0.437213 0.089798 0.173 Uiso 0.25 1 calc R . . A -1
H30A H 0.859126 0.540208 0.068736 0.173 Uiso 0.25 1 calc R . . A -1
H30B H 0.883716 0.462454 -0.029695 0.173 Uiso 0.25 1 calc R . . A -1
C31 C 1.0550(14) 0.5161(19) 0.184(2) 0.075(9) Uani 0.25 1 d DG U . A -1
H31A H 1.069797 0.452757 0.203576 0.090 Uiso 0.25 1 calc R . . A -1
H31B H 1.040731 0.545617 0.266029 0.090 Uiso 0.25 1 calc R . . A -1
C32 C 1.1162(12) 0.567(3) 0.125(3) 0.108(15) Uani 0.25 1 d DG U . A -1
H32A H 1.151706 0.523590 0.092966 0.162 Uiso 0.25 1 calc GR . . A -1
H32B H 1.138392 0.606192 0.190531 0.162 Uiso 0.25 1 calc GR . . A -1
H32C H 1.098546 0.604625 0.054343 0.162 Uiso 0.25 1 calc GR . . 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
Ga1 Cl1 2.240(2) . ?
Ga1 N1 1.950(6) 2_665 ?
Ga1 N1 1.950(6) . ?
Ga1 N2 2.087(5) 2_665 ?
Ga1 N2 2.087(5) . ?
P1 N1 1.617(6) . ?
P1 N2 1.625(7) . ?
P1 C17 1.793(7) . ?
P1 C23 1.798(7) . ?
N1 C1 1.486(8) . ?
N2 C9 1.503(8) . ?
C1 C2 1.534(9) . ?
C1 C8 1.528(10) . ?
C2 C3 1.380(11) . ?
C2 C7 1.348(10) . ?
C3 C4 1.367(12) . ?
C4 C5 1.407(16) . ?
C5 C6 1.341(15) . ?
C6 C7 1.401(11) . ?
C9 C10 1.514(10) . ?
C9 C16 1.519(11) . ?
C10 C11 1.423(13) . ?
C10 C15 1.388(11) . ?
C11 C12 1.379(12) . ?
C12 C13 1.33(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.477(17) . ?
C17 C18 1.416(11) . ?
C17 C22 1.386(11) . ?
C18 C19 1.378(12) . ?
C19 C20 1.397(16) . ?
C20 C21 1.344(18) . ?
C21 C22 1.363(13) . ?
C23 C24 1.366(10) . ?
C23 C28 1.425(11) . ?
C24 C25 1.369(12) . ?
C25 C26 1.400(15) . ?
C26 C27 1.343(14) . ?
C27 C28 1.390(13) . ?
O1 C29 1.4212 . ?
O1 C31 1.4133 . ?
C29 C30 1.4992 . ?
C31 C32 1.4816 . ?

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 Cl1 116.17(16) . . ?
N1 Ga1 Cl1 116.17(16) 2_665 . ?
N1 Ga1 N1 127.7(3) . 2_665 ?
N1 Ga1 N2 100.4(2) 2_665 . ?
N1 Ga1 N2 73.4(2) . . ?
N1 Ga1 N2 100.4(2) . 2_665 ?
N1 Ga1 N2 73.4(2) 2_665 2_665 ?
N2 Ga1 Cl1 96.88(13) 2_665 . ?
N2 Ga1 Cl1 96.88(13) . . ?
N2 Ga1 N2 166.2(3) . 2_665 ?
N1 P1 N2 96.4(3) . . ?
N1 P1 C17 115.1(4) . . ?
N1 P1 C23 111.4(3) . . ?
N2 P1 C17 113.0(3) . . ?
N2 P1 C23 115.9(3) . . ?
C17 P1 C23 105.4(3) . . ?
P1 N1 Ga1 97.7(3) . . ?
C1 N1 Ga1 130.1(4) . . ?
C1 N1 P1 132.2(5) . . ?
P1 N2 Ga1 92.2(3) . . ?
C9 N2 Ga1 124.4(4) . . ?
C9 N2 P1 122.0(5) . . ?
N1 C1 C2 114.6(5) . . ?
N1 C1 C8 111.9(6) . . ?
C8 C1 C2 112.6(6) . . ?
C3 C2 C1 119.0(6) . . ?
C7 C2 C1 124.0(6) . . ?
C7 C2 C3 116.8(7) . . ?
C4 C3 C2 121.0(9) . . ?
C3 C4 C5 121.3(10) . . ?
C6 C5 C4 117.7(9) . . ?
C5 C6 C7 119.8(9) . . ?
C2 C7 C6 123.3(8) . . ?
N2 C9 C10 112.6(6) . . ?
N2 C9 C16 109.9(6) . . ?
C10 C9 C16 108.2(7) . . ?
C11 C10 C9 121.5(7) . . ?
C15 C10 C9 119.7(8) . . ?
C15 C10 C11 118.8(8) . . ?
C12 C11 C10 121.4(10) . . ?
C13 C12 C11 122.0(13) . . ?
C12 C13 C14 119.5(12) . . ?
C13 C14 C15 120.7(11) . . ?
C10 C15 C14 117.3(11) . . ?
C18 C17 P1 118.6(6) . . ?
C22 C17 P1 123.9(7) . . ?
C22 C17 C18 117.2(7) . . ?
C19 C18 C17 120.7(9) . . ?
C18 C19 C20 118.5(11) . . ?
C21 C20 C19 121.6(10) . . ?
C20 C21 C22 119.8(10) . . ?
C21 C22 C17 122.1(10) . . ?
C24 C23 P1 123.0(6) . . ?
C24 C23 C28 118.3(7) . . ?
C28 C23 P1 118.0(6) . . ?
C23 C24 C25 120.4(9) . . ?
C24 C25 C26 120.5(9) . . ?
C27 C26 C25 120.9(9) . . ?
C26 C27 C28 118.9(10) . . ?
C27 C28 C23 120.9(8) . . ?
C31 O1 C29 112.0 . . ?
O1 C29 C30 108.6 . . ?
O1 C31 C32 109.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bg209cp
_database_code_depnum_ccdc_archive 'CCDC 1959905'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H56 Al Cl N4 P2, 2(C H2.5 O0.5)'
_chemical_formula_sum            'C58 H61 Al Cl N4 O P2'
_chemical_formula_weight         954.47
_chemical_absolute_configuration syn
_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'
Al Al 0.0645 0.0514 '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'
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'

_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           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   18.3994(4)
_cell_length_b                   14.4577(5)
_cell_length_c                   10.2758(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2733.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13518
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      1.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.183
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16111
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.791
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4707
_reflns_number_total             6036
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Flack x determined using 1620 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.058
_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)+(0.1150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1697
_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
 C32-C31 \\sim C29-C30
 with sigma of 0.02
 O1-C31 \\sim O1-C29
 with sigma of 0.02
 C32-O1 \\sim O1-C30
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim C29 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O1(0.5) C29(0.25) H29A(0.25) H29B(0.25) C30(0.25) H30A(0.25)
 H30B(0.25) H30C(0.25) C31(0.25) H31A(0.25) H31B(0.25) C32(0.25) H32A(0.25)
 H32B(0.25) H32C(0.25)
6.a Free rotating group:
 O1(C29,C30,C31,C32)
6.b Ternary CH refined with riding coordinates:
 C1(H1), C9(H9)
6.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
;
_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
Cl1 Cl 0.500000 0.500000 0.83953(18) 0.0711(6) Uani 1 2 d S T P . .
P1 P 0.61246(5) 0.40246(7) 0.54589(11) 0.0353(3) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.500000 0.62800(15) 0.0324(4) Uani 1 2 d S T P . .
N1 N 0.52530(17) 0.3866(2) 0.5442(3) 0.0339(7) Uani 1 1 d . . . . .
N2 N 0.61003(17) 0.5063(2) 0.6048(3) 0.0363(7) Uani 1 1 d . . . . .
C1 C 0.4817(2) 0.3098(3) 0.4904(4) 0.0367(9) Uani 1 1 d . . . . .
H1 H 0.429899 0.328890 0.502974 0.044 Uiso 1 1 calc R . . . .
C2 C 0.4899(2) 0.2946(3) 0.3447(4) 0.0404(9) Uani 1 1 d . . . . .
C3 C 0.5001(3) 0.2084(3) 0.2884(5) 0.0562(11) Uani 1 1 d . . . . .
H3 H 0.506638 0.156076 0.343062 0.067 Uiso 1 1 calc R . . . .
C4 C 0.5011(4) 0.1965(4) 0.1553(6) 0.0739(16) Uani 1 1 d . . . . .
H4 H 0.507794 0.136493 0.119561 0.089 Uiso 1 1 calc R . . . .
C5 C 0.4923(4) 0.2712(5) 0.0742(5) 0.0787(18) Uani 1 1 d . . . . .
H5 H 0.492374 0.263172 -0.017603 0.094 Uiso 1 1 calc R . . . .
C6 C 0.4835(4) 0.3569(5) 0.1269(5) 0.0805(19) Uani 1 1 d . . . . .
H6 H 0.478265 0.409256 0.071799 0.097 Uiso 1 1 calc R . . . .
C7 C 0.4823(3) 0.3679(4) 0.2609(5) 0.0587(13) Uani 1 1 d . . . . .
H7 H 0.475973 0.428225 0.295916 0.070 Uiso 1 1 calc R . . . .
C8 C 0.4904(3) 0.2214(3) 0.5700(5) 0.0526(11) Uani 1 1 d . . . . .
H8A H 0.539644 0.196931 0.558100 0.079 Uiso 1 1 calc GR . . . .
H8B H 0.454872 0.175440 0.540770 0.079 Uiso 1 1 calc GR . . . .
H8C H 0.482397 0.235151 0.662291 0.079 Uiso 1 1 calc GR . . . .
C9 C 0.6628(2) 0.5392(3) 0.7035(5) 0.0427(10) Uani 1 1 d . . . . .
H9 H 0.657192 0.500435 0.783428 0.051 Uiso 1 1 calc R . . . .
C10 C 0.7412(2) 0.5326(3) 0.6580(5) 0.0476(11) Uani 1 1 d . . . . .
C11 C 0.7623(3) 0.5657(4) 0.5358(6) 0.0573(13) Uani 1 1 d . . . . .
H11 H 0.726916 0.593897 0.481457 0.069 Uiso 1 1 calc R . . . .
C12 C 0.8325(3) 0.5589(5) 0.4920(8) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.845466 0.580851 0.407934 0.098 Uiso 1 1 calc R . . . .
C13 C 0.8836(3) 0.5198(5) 0.5718(11) 0.099(3) Uani 1 1 d . . . . .
H13 H 0.932121 0.513286 0.541364 0.119 Uiso 1 1 calc R . . . .
C14 C 0.8667(3) 0.4904(5) 0.6925(11) 0.100(3) Uani 1 1 d . . . . .
H14 H 0.903584 0.465915 0.747213 0.120 Uiso 1 1 calc R . . . .
C15 C 0.7940(3) 0.4958(4) 0.7387(7) 0.0741(17) Uani 1 1 d . . . . .
H15 H 0.781837 0.474522 0.823394 0.089 Uiso 1 1 calc R . . . .
C16 C 0.6460(3) 0.6397(4) 0.7392(6) 0.0596(14) Uani 1 1 d . . . . .
H16A H 0.655180 0.679555 0.663856 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.677138 0.658914 0.811725 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.594878 0.645050 0.765043 0.089 Uiso 1 1 calc GR . . . .
C17 C 0.6517(2) 0.3917(3) 0.3864(4) 0.0421(10) Uani 1 1 d . . . . .
C18 C 0.6676(2) 0.3056(4) 0.3319(5) 0.0500(11) Uani 1 1 d . . . . .
H18 H 0.664288 0.251247 0.383548 0.060 Uiso 1 1 calc R . . . .
C19 C 0.6880(3) 0.2993(4) 0.2030(6) 0.0662(15) Uani 1 1 d . . . . .
H19 H 0.700090 0.240791 0.166991 0.079 Uiso 1 1 calc R . . . .
C20 C 0.6911(4) 0.3774(5) 0.1260(6) 0.083(2) Uani 1 1 d . . . . .
H20 H 0.703885 0.372171 0.036711 0.100 Uiso 1 1 calc R . . . .
C21 C 0.6757(4) 0.4622(5) 0.1778(6) 0.080(2) Uani 1 1 d . . . . .
H21 H 0.678732 0.515927 0.124880 0.096 Uiso 1 1 calc R . . . .
C22 C 0.6556(3) 0.4699(4) 0.3067(6) 0.0601(14) Uani 1 1 d . . . . .
H22 H 0.644430 0.529050 0.341755 0.072 Uiso 1 1 calc R . . . .
C23 C 0.6635(2) 0.3236(3) 0.6487(5) 0.0447(10) Uani 1 1 d . . . . .
C24 C 0.6313(3) 0.2927(3) 0.7626(5) 0.0523(11) Uani 1 1 d . . . . .
H24 H 0.582409 0.308944 0.781861 0.063 Uiso 1 1 calc R . . . .
C25 C 0.6703(4) 0.2380(4) 0.8484(6) 0.0740(17) Uani 1 1 d . . . . .
H25 H 0.647743 0.216147 0.925608 0.089 Uiso 1 1 calc R . . . .
C26 C 0.7405(4) 0.2154(4) 0.8234(8) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.766773 0.177970 0.882994 0.103 Uiso 1 1 calc R . . . .
C27 C 0.7733(3) 0.2463(4) 0.7132(8) 0.0754(19) Uani 1 1 d . . . . .
H27 H 0.822506 0.230547 0.696586 0.090 Uiso 1 1 calc R . . . .
C28 C 0.7355(3) 0.3007(4) 0.6245(6) 0.0606(14) Uani 1 1 d . . . . .
H28 H 0.758905 0.322184 0.547831 0.073 Uiso 1 1 calc R . . . .
O1 O 0.5088(10) 0.0084(19) 0.9051(9) 0.105(5) Uani 0.5 1 d D U . A -1
C29 C 0.4494(11) 0.0099(17) 0.8166(15) 0.063(6) Uani 0.25 1 d DG U . A -1
H29A H 0.442141 -0.052340 0.778718 0.076 Uiso 0.25 1 calc R . . A -1
H29B H 0.459576 0.053762 0.744830 0.076 Uiso 0.25 1 calc R . . A -1
C30 C 0.3825(9) 0.039(2) 0.889(3) 0.109(15) Uani 0.25 1 d DG U . A -1
H30A H 0.340504 0.004719 0.856145 0.164 Uiso 0.25 1 calc GR . . A -1
H30B H 0.374427 0.105719 0.875418 0.164 Uiso 0.25 1 calc GR . . A -1
H30C H 0.388807 0.026985 0.981813 0.164 Uiso 0.25 1 calc GR . . A -1
C31 C 0.5705(11) -0.0358(17) 0.8517(19) 0.078(7) Uani 0.25 1 d DG U . A -1
H31A H 0.582174 -0.008256 0.766049 0.093 Uiso 0.25 1 calc R . . A -1
H31B H 0.560139 -0.102356 0.838716 0.093 Uiso 0.25 1 calc R . . A -1
C32 C 0.6331(11) -0.025(3) 0.941(3) 0.125(16) Uani 0.25 1 d DG U . A -1
H32A H 0.677529 -0.045944 0.897513 0.188 Uiso 0.25 1 calc GR . . A -1
H32B H 0.624988 -0.061594 1.019657 0.188 Uiso 0.25 1 calc GR . . A -1
H32C H 0.638305 0.040565 0.964648 0.188 Uiso 0.25 1 calc GR . . 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
Cl1 Al1 2.174(2) . ?
P1 Al1 2.6423(11) . ?
P1 N1 1.620(3) . ?
P1 N2 1.619(3) . ?
P1 C17 1.798(4) . ?
P1 C23 1.816(5) . ?
Al1 N1 1.909(3) . ?
Al1 N1 1.909(3) 2_665 ?
Al1 N2 2.040(3) . ?
Al1 N2 2.040(3) 2_665 ?
N1 C1 1.478(5) . ?
N2 C9 1.482(5) . ?
C1 C2 1.520(6) . ?
C1 C8 1.526(6) . ?
C2 C3 1.387(6) . ?
C2 C7 1.374(6) . ?
C3 C4 1.379(7) . ?
C4 C5 1.374(9) . ?
C5 C6 1.363(9) . ?
C6 C7 1.386(8) . ?
C9 C10 1.520(6) . ?
C9 C16 1.530(6) . ?
C10 C11 1.399(8) . ?
C10 C15 1.383(7) . ?
C11 C12 1.372(7) . ?
C12 C13 1.370(11) . ?
C13 C14 1.349(13) . ?
C14 C15 1.421(9) . ?
C17 C18 1.396(6) . ?
C17 C22 1.398(7) . ?
C18 C19 1.380(8) . ?
C19 C20 1.380(10) . ?
C20 C21 1.366(9) . ?
C21 C22 1.380(8) . ?
C23 C24 1.387(7) . ?
C23 C28 1.388(7) . ?
C24 C25 1.384(7) . ?
C25 C26 1.356(10) . ?
C26 C27 1.358(10) . ?
C27 C28 1.390(8) . ?
O1 C29 1.4212 . ?
O1 C31 1.4137 . ?
C29 C30 1.4991 . ?
C31 C32 1.4814 . ?

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 P1 Al1 45.87(11) . . ?
N1 P1 C17 112.04(19) . . ?
N1 P1 C23 115.4(2) . . ?
N2 P1 Al1 50.52(12) . . ?
N2 P1 N1 96.18(16) . . ?
N2 P1 C17 115.6(2) . . ?
N2 P1 C23 112.26(19) . . ?
C17 P1 Al1 130.67(16) . . ?
C17 P1 C23 105.6(2) . . ?
C23 P1 Al1 123.67(17) . . ?
Cl1 Al1 P1 108.62(4) . 2_665 ?
Cl1 Al1 P1 108.62(4) . . ?
P1 Al1 P1 142.76(8) 2_665 . ?
N1 Al1 Cl1 116.81(11) . . ?
N1 Al1 Cl1 116.81(11) 2_665 . ?
N1 Al1 P1 120.34(12) 2_665 . ?
N1 Al1 P1 120.34(12) . 2_665 ?
N1 Al1 P1 37.52(10) . . ?
N1 Al1 P1 37.52(10) 2_665 2_665 ?
N1 Al1 N1 126.4(2) . 2_665 ?
N1 Al1 N2 98.69(14) . 2_665 ?
N1 Al1 N2 75.13(13) . . ?
N1 Al1 N2 75.13(13) 2_665 2_665 ?
N1 Al1 N2 98.69(14) 2_665 . ?
N2 Al1 Cl1 96.71(10) 2_665 . ?
N2 Al1 Cl1 96.72(10) . . ?
N2 Al1 P1 135.72(11) 2_665 . ?
N2 Al1 P1 37.76(10) 2_665 2_665 ?
N2 Al1 P1 135.72(11) . 2_665 ?
N2 Al1 P1 37.76(10) . . ?
N2 Al1 N2 166.57(19) . 2_665 ?
P1 N1 Al1 96.62(16) . . ?
C1 N1 P1 130.4(3) . . ?
C1 N1 Al1 133.0(2) . . ?
P1 N2 Al1 91.72(16) . . ?
C9 N2 P1 122.4(3) . . ?
C9 N2 Al1 125.7(3) . . ?
N1 C1 C2 115.0(3) . . ?
N1 C1 C8 111.8(3) . . ?
C2 C1 C8 113.3(4) . . ?
C3 C2 C1 123.7(4) . . ?
C7 C2 C1 119.7(4) . . ?
C7 C2 C3 116.5(4) . . ?
C4 C3 C2 121.9(5) . . ?
C5 C4 C3 120.2(5) . . ?
C6 C5 C4 119.2(5) . . ?
C5 C6 C7 120.1(6) . . ?
C2 C7 C6 122.2(5) . . ?
N2 C9 C10 113.0(4) . . ?
N2 C9 C16 109.7(4) . . ?
C10 C9 C16 109.0(4) . . ?
C11 C10 C9 121.2(4) . . ?
C15 C10 C9 120.4(5) . . ?
C15 C10 C11 118.4(5) . . ?
C12 C11 C10 122.1(6) . . ?
C13 C12 C11 118.6(8) . . ?
C14 C13 C12 121.5(6) . . ?
C13 C14 C15 120.5(7) . . ?
C10 C15 C14 118.8(7) . . ?
C18 C17 P1 121.8(4) . . ?
C18 C17 C22 118.4(4) . . ?
C22 C17 P1 119.0(4) . . ?
C19 C18 C17 120.0(5) . . ?
C20 C19 C18 120.5(5) . . ?
C21 C20 C19 120.1(5) . . ?
C20 C21 C22 120.2(6) . . ?
C21 C22 C17 120.7(5) . . ?
C24 C23 P1 118.2(3) . . ?
C24 C23 C28 118.8(5) . . ?
C28 C23 P1 122.7(4) . . ?
C25 C24 C23 120.0(5) . . ?
C26 C25 C24 120.7(6) . . ?
C25 C26 C27 120.1(6) . . ?
C26 C27 C28 120.7(6) . . ?
C23 C28 C27 119.6(6) . . ?
C31 O1 C29 112.1 . . ?
O1 C29 C30 108.6 . . ?
O1 C31 C32 109.6 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bg318
_database_code_depnum_ccdc_archive 'CCDC 1959908'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H28 Ga0.5 N2 P), Al Cl4'
_chemical_formula_sum            'C56 H56 Al Cl4 Ga N4 P2'
_chemical_formula_weight         1085.48
_chemical_absolute_configuration syn
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   12.6494(2)
_cell_length_b                   12.6494(2)
_cell_length_c                   58.6453(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8126.5(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    18268
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.56
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9353
_exptl_absorpt_correction_T_min  0.6003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            28278
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.606
_diffrn_reflns_theta_max         25.606
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6721
_reflns_number_total             10102
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1855 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10102
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.031
_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)+(0.0370P)²+9.6329P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1306
_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. Rigid body (RIGU) restrains
 C44B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C48A, C49A, C44A, C45A, C46A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44B, C45B, C46B, C47B, C48B, C49B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H43A(0.5) H43(0.5) C44B(0.5) C49B(0.5) H49B(0.5) C48B(0.5)
 H48B(0.5) C47B(0.5) H47B(0.5) C46B(0.5) H46B(0.5) C45B(0.5) H45B(0.5)
 C47A(0.5) H47A(0.5) C46A(0.5) H46A(0.5) C45A(0.5) H45A(0.5) C44A(0.5)
 C49A(0.5) H49A(0.5) C48A(0.5) H48A(0.5)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C15(H15), C29(H29), C43(H43A), C43(H43)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C49B(H49B), C48B(H48B), C47B(H47B), C46B(H46B), C45B(H45B), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C47A(H47A), C46A(H46A), C45A(H45A), C49A(H49A),
 C48A(H48A)
4.c Fitted hexagon refined as free rotating group:
 C44B(C49B,C48B,C47B,C46B,C45B), C47A(C46A,C45A,C44A,C49A,C48A)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C)
;
_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
N1 N 0.3553(6) -0.1039(5) 0.33958(10) 0.0249(15) Uani 1 1 d . . . . .
Ga1 Ga 0.52629(9) 0.000000 0.333333 0.0253(3) Uani 1 2 d S T P . .
P1 P 0.3197(2) 0.000000 0.333333 0.0245(7) Uani 1 2 d S T P . .
C1 C 0.2765(7) -0.2296(7) 0.34801(14) 0.0298(19) Uani 1 1 d . . . . .
H1 H 0.242049 -0.226149 0.363158 0.036 Uiso 1 1 calc R . . . .
N2 N 0.6268(6) -0.0383(6) 0.31400(11) 0.0270(15) Uani 1 1 d . . . . .
P2 P 0.7320(2) 0.000000 0.333333 0.0261(6) Uani 1 2 d S T P . .
C2 C 0.1722(7) -0.3063(7) 0.33183(13) 0.0270(19) Uani 1 1 d . . . . .
C3 C 0.0544(8) -0.3731(7) 0.34043(15) 0.036(2) Uani 1 1 d . . . . .
H3 H 0.040077 -0.371271 0.356294 0.043 Uiso 1 1 calc R . . . .
C4 C -0.0431(8) -0.4432(8) 0.32576(18) 0.045(2) Uani 1 1 d . . . . .
H4 H -0.123846 -0.488918 0.331579 0.055 Uiso 1 1 calc R . . . .
C5 C -0.0210(9) -0.4454(8) 0.30250(17) 0.045(2) Uani 1 1 d . . . . .
H5 H -0.086871 -0.491419 0.292344 0.054 Uiso 1 1 calc R . . . .
C6 C 0.0966(9) -0.3807(8) 0.29435(16) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.111849 -0.383388 0.278564 0.049 Uiso 1 1 calc R . . . .
C7 C 0.1907(8) -0.3132(7) 0.30866(14) 0.031(2) Uani 1 1 d . . . . .
H7 H 0.271212 -0.269446 0.302704 0.038 Uiso 1 1 calc R . . . .
C8 C 0.3561(8) -0.2887(8) 0.35104(16) 0.037(2) Uani 1 1 d . . . . .
H8A H 0.396443 -0.285369 0.336573 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.304787 -0.373949 0.355717 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.417974 -0.244346 0.362762 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.2531(7) 0.0420(7) 0.35626(13) 0.0255(17) Uani 1 1 d . . . . .
C10 C 0.2623(7) 0.0119(7) 0.37860(13) 0.0307(18) Uani 1 1 d . . . . .
H10 H 0.300212 -0.035068 0.381790 0.037 Uiso 1 1 calc R . . . .
C11 C 0.2167(8) 0.0496(7) 0.39626(14) 0.0311(19) Uani 1 1 d . . . . .
H11 H 0.223037 0.028577 0.411552 0.037 Uiso 1 1 calc R . . . .
C12 C 0.1612(7) 0.1187(8) 0.39151(15) 0.037(2) Uani 1 1 d . . . . .
H12 H 0.130042 0.145383 0.403552 0.045 Uiso 1 1 calc R . . . .
C13 C 0.1520(7) 0.1480(8) 0.36921(14) 0.033(2) Uani 1 1 d . . . . .
H13 H 0.113879 0.194789 0.366001 0.040 Uiso 1 1 calc R . . . .
C14 C 0.1970(6) 0.1106(7) 0.35159(14) 0.0283(18) Uani 1 1 d . . . . .
H14 H 0.190019 0.131354 0.336314 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6425(7) -0.0345(7) 0.28872(13) 0.0286(18) Uani 1 1 d . . . . .
H15 H 0.724573 0.036160 0.284841 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6353(7) -0.1502(8) 0.27961(13) 0.0318(19) Uani 1 1 d . . . . .
C17 C 0.5359(10) -0.2640(8) 0.28407(16) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.473628 -0.270270 0.293986 0.059 Uiso 1 1 calc R . . . .
C18 C 0.5248(12) -0.3694(10) 0.27442(18) 0.070(3) Uani 1 1 d . . . . .
H18 H 0.457432 -0.447241 0.278050 0.085 Uiso 1 1 calc R . . . .
C19 C 0.6150(14) -0.3584(13) 0.2593(2) 0.084(4) Uani 1 1 d . . . . .
H19 H 0.608140 -0.429359 0.252296 0.101 Uiso 1 1 calc R . . . .
C20 C 0.7130(11) -0.2463(12) 0.2543(2) 0.075(4) Uani 1 1 d . . . . .
H20 H 0.773909 -0.239745 0.244004 0.090 Uiso 1 1 calc R . . . .
C21 C 0.7233(9) -0.1425(10) 0.26440(16) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.791454 -0.064969 0.260871 0.059 Uiso 1 1 calc R . . . .
C22 C 0.5457(7) -0.0146(8) 0.27753(14) 0.033(2) Uani 1 1 d . . . . .
H22A H 0.464591 -0.081347 0.281725 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.555306 -0.012834 0.260926 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.554816 0.063163 0.282702 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.8790(7) 0.1175(7) 0.32388(14) 0.0251(18) Uani 1 1 d . . . . .
C24 C 0.9441(7) 0.0865(8) 0.30875(14) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.909812 0.004618 0.303599 0.039 Uiso 1 1 calc R . . . .
C25 C 1.0586(7) 0.1745(8) 0.30117(14) 0.035(2) Uani 1 1 d . . . . .
H25 H 1.102869 0.151801 0.291136 0.042 Uiso 1 1 calc R . . . .
C26 C 1.1086(8) 0.2930(9) 0.30788(15) 0.040(2) Uani 1 1 d . . . . .
H26 H 1.186629 0.352760 0.302409 0.048 Uiso 1 1 calc R . . . .
C27 C 1.0445(8) 0.3258(8) 0.32282(16) 0.040(2) Uani 1 1 d . . . . .
H27 H 1.079922 0.407921 0.327887 0.049 Uiso 1 1 calc R . . . .
C28 C 0.9293(8) 0.2395(7) 0.33035(14) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.884425 0.263368 0.339946 0.040 Uiso 1 1 calc R . . . .
Ga2 Ga 1.000000 0.25940(9) 0.166667 0.0275(3) Uani 1 2 d S T P . .
P3 P 1.000000 0.0522(2) 0.166667 0.0283(7) Uani 1 2 d S T P . .
N3 N 1.0284(6) 0.1542(6) 0.18631(11) 0.0299(16) Uani 1 1 d . . . . .
P4 P 1.000000 0.4656(2) 0.166667 0.0270(7) Uani 1 2 d S T P . .
N4 N 1.1100(5) 0.4343(6) 0.16502(11) 0.0283(15) Uani 1 1 d . . . . .
C29 C 1.0739(8) 0.1687(8) 0.20978(13) 0.035(2) Uani 1 1 d . . . . .
H29 H 1.160304 0.237336 0.209937 0.042 Uiso 1 1 calc R . . . .
C30 C 1.0000(9) 0.2034(8) 0.22545(14) 0.040(2) Uani 1 1 d . . . . .
C31 C 1.0599(11) 0.2933(9) 0.24174(16) 0.056(3) Uani 1 1 d . . . . .
H31 H 1.146566 0.336074 0.242393 0.067 Uiso 1 1 calc R . . . .
C32 C 0.9930(15) 0.3215(12) 0.25736(16) 0.073(4) Uani 1 1 d . . . . .
H32 H 1.033780 0.380760 0.268947 0.088 Uiso 1 1 calc R . . . .
C33 C 0.8693(15) 0.2630(13) 0.25565(19) 0.074(4) Uani 1 1 d . . . . .
H33 H 0.823941 0.282805 0.265975 0.089 Uiso 1 1 calc R . . . .
C34 C 0.8096(12) 0.1768(12) 0.2394(2) 0.071(4) Uani 1 1 d . . . . .
H34 H 0.723157 0.137025 0.238365 0.085 Uiso 1 1 calc R . . . .
C35 C 0.8754(10) 0.1472(10) 0.22451(17) 0.052(3) Uani 1 1 d . . . . .
H35 H 0.832899 0.086173 0.213294 0.063 Uiso 1 1 calc R . . . .
C36 C 1.0719(10) 0.0570(8) 0.21955(15) 0.049(3) Uani 1 1 d . . . . .
H36A H 0.987817 -0.011416 0.219754 0.073 Uiso 1 1 calc GR . . . .
H36B H 1.104203 0.074402 0.235133 0.073 Uiso 1 1 calc GR . . . .
H36C H 1.122453 0.035806 0.210091 0.073 Uiso 1 1 calc GR . . . .
C37 C 0.8724(8) -0.0961(7) 0.17257(15) 0.031(2) Uani 1 1 d . . . . .
C38 C 0.8850(8) -0.1850(8) 0.18443(14) 0.040(2) Uani 1 1 d . . . . .
H38 H 0.964420 -0.170130 0.188165 0.048 Uiso 1 1 calc R . . . .
C39 C 0.7841(9) -0.2945(8) 0.19083(16) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.793550 -0.353612 0.199192 0.052 Uiso 1 1 calc R . . . .
C40 C 0.6690(9) -0.3160(9) 0.1848(2) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.599061 -0.390458 0.189159 0.071 Uiso 1 1 calc R . . . .
C41 C 0.6543(9) -0.2316(9) 0.1726(2) 0.067(4) Uani 1 1 d . . . . .
H41 H 0.574971 -0.248778 0.168193 0.081 Uiso 1 1 calc R . . . .
C42 C 0.7562(8) -0.1205(8) 0.16657(18) 0.047(3) Uani 1 1 d . . . . .
H42 H 0.746012 -0.061427 0.158372 0.057 Uiso 1 1 calc R . . . .
C43 C 1.2404(7) 0.5225(8) 0.16226(15) 0.036(2) Uani 1 1 d . . . . .
H43A H 1.248372 0.565691 0.147532 0.044 Uiso 0.5 1 calc R . . A 2
H43 H 1.253842 0.576728 0.148868 0.044 Uiso 0.5 1 calc R . . B 1
C44B C 1.297(3) 0.618(2) 0.1797(4) 0.037(7) Uani 0.5 1 d . U . C 2
C49B C 1.352(3) 0.741(2) 0.1741(3) 0.055(8) Uani 0.5 1 d G U . C 2
H49B H 1.354378 0.764965 0.158717 0.066 Uiso 0.5 1 calc R . . C 2
C48B C 1.404(2) 0.8285(18) 0.1912(4) 0.065(8) Uani 0.5 1 d G U . C 2
H48B H 1.441580 0.912691 0.187394 0.079 Uiso 0.5 1 calc R . . C 2
C47B C 1.400(2) 0.7931(17) 0.2137(3) 0.065(8) Uani 0.5 1 d G U . C 2
H47B H 1.435522 0.853033 0.225362 0.078 Uiso 0.5 1 calc R . . C 2
C46B C 1.345(3) 0.6699(19) 0.2192(3) 0.068(8) Uani 0.5 1 d G U . C 2
H46B H 1.342261 0.645650 0.234654 0.082 Uiso 0.5 1 calc R . . C 2
C45B C 1.293(3) 0.5821(16) 0.2022(5) 0.042(6) Uani 0.5 1 d G U . C 2
H45B H 1.255059 0.497922 0.205978 0.050 Uiso 0.5 1 calc R . . C 2
C50 C 1.3090(8) 0.4530(9) 0.15907(19) 0.052(3) Uani 1 1 d . . . . .
H50A H 1.301228 0.406107 0.172897 0.077 Uiso 1 1 calc GR . . . .
H50B H 1.395454 0.510960 0.156171 0.077 Uiso 1 1 calc GR . . . .
H50C H 1.274451 0.397174 0.146088 0.077 Uiso 1 1 calc GR . . . .
C51 C 1.0061(7) 0.5524(7) 0.19109(13) 0.0277(19) Uani 1 1 d . . . . .
C52 C 1.0794(8) 0.6792(8) 0.19081(15) 0.037(2) Uani 1 1 d . . . . .
H52 H 1.116650 0.720368 0.177013 0.044 Uiso 1 1 calc R . . . .
C53 C 1.0978(10) 0.7457(9) 0.21097(17) 0.050(3) Uani 1 1 d . . . . .
H53 H 1.148574 0.831997 0.210964 0.061 Uiso 1 1 calc R . . . .
C54 C 1.0416(11) 0.6849(10) 0.23091(18) 0.060(3) Uani 1 1 d . . . . .
H54 H 1.054978 0.729954 0.244607 0.072 Uiso 1 1 calc R . . . .
C55 C 0.9661(11) 0.5592(10) 0.23118(15) 0.056(3) Uani 1 1 d . . . . .
H55 H 0.925138 0.518204 0.244755 0.067 Uiso 1 1 calc R . . . .
C56 C 0.9514(8) 0.4944(9) 0.21118(15) 0.041(2) Uani 1 1 d . . . . .
H56 H 0.902511 0.407893 0.211367 0.049 Uiso 1 1 calc R . . . .
Cl1 Cl 0.4134(3) 0.0897(2) 0.22828(4) 0.0585(7) Uani 1 1 d . . . . .
Al1 Al 0.4677(2) 0.2731(2) 0.23715(5) 0.0394(7) Uani 1 1 d . . . . .
Cl2 Cl 0.4656(3) 0.3696(3) 0.20777(5) 0.0818(11) Uani 1 1 d . . . . .
Cl3 Cl 0.3438(2) 0.2784(2) 0.26120(5) 0.0537(7) Uani 1 1 d . . . . .
Cl4 Cl 0.6413(3) 0.3548(3) 0.25264(8) 0.1107(15) Uani 1 1 d . . . . .
C47A C 1.399(3) 0.748(2) 0.2231(3) 0.110(14) Uani 0.5 1 d . U . C 1
H47A H 1.435507 0.798329 0.236105 0.132 Uiso 0.5 1 calc R . . C 1
C46A C 1.331(3) 0.622(2) 0.2255(4) 0.099(13) Uani 0.5 1 d G U . C 1
H46A H 1.321678 0.585971 0.240084 0.119 Uiso 0.5 1 calc R . . C 1
C45A C 1.277(3) 0.5490(16) 0.2065(5) 0.073(11) Uani 0.5 1 d G U . C 1
H45A H 1.230992 0.462759 0.208100 0.087 Uiso 0.5 1 calc R . . C 1
C44A C 1.291(3) 0.6019(18) 0.1851(4) 0.031(7) Uani 0.5 1 d G U . C 1
C49A C 1.359(3) 0.7281(19) 0.1828(3) 0.042(6) Uani 0.5 1 d G U . C 1
H49A H 1.367960 0.764263 0.168156 0.050 Uiso 0.5 1 calc R . . C 1
C48A C 1.412(2) 0.8013(16) 0.2018(3) 0.067(9) Uani 0.5 1 d G U . C 1
H48A H 1.458649 0.887476 0.200141 0.080 Uiso 0.5 1 calc R . . C 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
N1 Ga1 1.923(6) . ?
N1 P1 1.629(6) . ?
N1 C1 1.477(10) . ?
Ga1 P1 2.613(3) . ?
Ga1 N2 1.938(6) 5 ?
Ga1 N2 1.938(6) . ?
Ga1 P2 2.602(3) . ?
P1 C9 1.802(8) 5 ?
P1 C9 1.802(8) . ?
C1 C2 1.517(10) . ?
C1 C8 1.535(11) . ?
N2 P2 1.626(6) . ?
N2 C15 1.493(10) . ?
P2 C23 1.792(8) . ?
P2 C23 1.792(8) 5 ?
C2 C3 1.389(11) . ?
C2 C7 1.389(11) . ?
C3 C4 1.398(12) . ?
C4 C5 1.395(13) . ?
C5 C6 1.376(13) . ?
C6 C7 1.354(11) . ?
C9 C10 1.385(10) . ?
C9 C14 1.396(10) . ?
C10 C11 1.382(10) . ?
C11 C12 1.395(11) . ?
C12 C13 1.380(12) . ?
C13 C14 1.373(11) . ?
C15 C16 1.517(11) . ?
C15 C22 1.517(10) . ?
C16 C17 1.383(13) . ?
C16 C21 1.391(12) . ?
C17 C18 1.390(14) . ?
C18 C19 1.397(17) . ?
C19 C20 1.368(18) . ?
C20 C21 1.385(14) . ?
C23 C24 1.394(11) . ?
C23 C28 1.395(11) . ?
C24 C25 1.387(11) . ?
C25 C26 1.361(12) . ?
C26 C27 1.390(12) . ?
C27 C28 1.386(12) . ?
Ga2 P3 2.621(3) . ?
Ga2 N3 1.925(6) 6_765 ?
Ga2 N3 1.925(6) . ?
Ga2 P4 2.608(3) . ?
Ga2 N4 1.939(6) 6_765 ?
Ga2 N4 1.939(6) . ?
P3 N3 1.630(7) . ?
P3 N3 1.629(7) 6_765 ?
P3 C37 1.793(8) . ?
P3 C37 1.793(8) 6_765 ?
N3 C29 1.468(10) . ?
P4 N4 1.629(6) 6_765 ?
P4 N4 1.629(6) . ?
P4 C51 1.783(8) 6_765 ?
P4 C51 1.783(8) . ?
N4 C43 1.467(10) . ?
C29 C30 1.523(11) . ?
C29 C36 1.513(11) . ?
C30 C31 1.385(13) . ?
C30 C35 1.368(13) . ?
C31 C32 1.410(14) . ?
C32 C33 1.359(18) . ?
C33 C34 1.356(17) . ?
C34 C35 1.382(14) . ?
C37 C38 1.399(12) . ?
C37 C42 1.387(12) . ?
C38 C39 1.386(12) . ?
C39 C40 1.387(13) . ?
C40 C41 1.373(14) . ?
C41 C42 1.396(12) . ?
C43 C44B 1.46(2) . ?
C43 C50 1.524(11) . ?
C43 C44A 1.60(2) . ?
C44B C49B 1.3900 . ?
C44B C45B 1.3900 . ?
C49B C48B 1.3900 . ?
C48B C47B 1.3900 . ?
C47B C46B 1.3900 . ?
C46B C45B 1.3900 . ?
C51 C52 1.396(11) . ?
C51 C56 1.377(11) . ?
C52 C53 1.401(12) . ?
C53 C54 1.385(14) . ?
C54 C55 1.387(15) . ?
C55 C56 1.389(12) . ?
Cl1 Al1 2.129(3) . ?
Al1 Cl2 2.119(4) . ?
Al1 Cl3 2.134(4) . ?
Al1 Cl4 2.109(4) . ?
C47A C46A 1.3900 . ?
C47A C48A 1.3900 . ?
C46A C45A 1.3900 . ?
C45A C44A 1.3900 . ?
C44A C49A 1.3900 . ?
C49A C48A 1.3900 . ?

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 N1 Ga1 94.4(3) . . ?
C1 N1 Ga1 136.3(5) . . ?
C1 N1 P1 129.3(5) . . ?
N1 Ga1 N1 76.9(4) 5 . ?
N1 Ga1 P1 38.44(17) . . ?
N1 Ga1 P1 38.44(18) 5 . ?
N1 Ga1 N2 129.0(3) . 5 ?
N1 Ga1 N2 126.5(3) 5 5 ?
N1 Ga1 N2 126.5(3) . . ?
N1 Ga1 N2 129.0(3) 5 . ?
N1 Ga1 P2 141.56(17) . . ?
N1 Ga1 P2 141.56(18) 5 . ?
N2 Ga1 P1 141.40(18) 5 . ?
N2 Ga1 P1 141.40(18) . . ?
N2 Ga1 N2 77.2(4) . 5 ?
N2 Ga1 P2 38.60(18) . . ?
N2 Ga1 P2 38.60(18) 5 . ?
P2 Ga1 P1 180.0 . . ?
N1 P1 N1 94.4(5) 5 . ?
N1 P1 Ga1 47.2(2) . . ?
N1 P1 Ga1 47.2(2) 5 . ?
N1 P1 C9 115.4(3) 5 5 ?
N1 P1 C9 114.0(3) 5 . ?
N1 P1 C9 114.0(3) . 5 ?
N1 P1 C9 115.4(3) . . ?
C9 P1 Ga1 127.9(2) . . ?
C9 P1 Ga1 128.0(2) 5 . ?
C9 P1 C9 104.1(5) 5 . ?
N1 C1 C2 112.5(6) . . ?
N1 C1 C8 108.0(6) . . ?
C2 C1 C8 109.5(7) . . ?
P2 N2 Ga1 93.4(3) . . ?
C15 N2 Ga1 131.7(5) . . ?
C15 N2 P2 127.4(5) . . ?
N2 P2 Ga1 48.0(2) . . ?
N2 P2 Ga1 48.0(2) 5 . ?
N2 P2 N2 96.1(5) . 5 ?
N2 P2 C23 116.5(3) 5 . ?
N2 P2 C23 112.7(3) 5 5 ?
N2 P2 C23 116.5(3) . 5 ?
N2 P2 C23 112.7(3) . . ?
C23 P2 Ga1 128.5(2) 5 . ?
C23 P2 Ga1 128.5(2) . . ?
C23 P2 C23 102.9(5) . 5 ?
C3 C2 C1 119.2(7) . . ?
C7 C2 C1 122.1(7) . . ?
C7 C2 C3 118.7(7) . . ?
C2 C3 C4 120.0(8) . . ?
C5 C4 C3 119.5(9) . . ?
C6 C5 C4 119.7(9) . . ?
C7 C6 C5 120.5(9) . . ?
C6 C7 C2 121.5(8) . . ?
C10 C9 P1 120.6(6) . . ?
C10 C9 C14 119.7(7) . . ?
C14 C9 P1 119.7(6) . . ?
C11 C10 C9 120.5(7) . . ?
C10 C11 C12 119.6(7) . . ?
C13 C12 C11 119.7(7) . . ?
C14 C13 C12 121.0(8) . . ?
C13 C14 C9 119.6(8) . . ?
N2 C15 C16 112.0(6) . . ?
N2 C15 C22 109.3(6) . . ?
C22 C15 C16 110.1(6) . . ?
C17 C16 C15 121.5(8) . . ?
C17 C16 C21 118.2(8) . . ?
C21 C16 C15 119.9(8) . . ?
C16 C17 C18 121.6(11) . . ?
C17 C18 C19 118.6(12) . . ?
C20 C19 C18 120.6(11) . . ?
C19 C20 C21 119.9(11) . . ?
C20 C21 C16 121.0(11) . . ?
C24 C23 P2 118.5(6) . . ?
C24 C23 C28 118.5(7) . . ?
C28 C23 P2 122.9(6) . . ?
C25 C24 C23 120.3(8) . . ?
C26 C25 C24 121.0(8) . . ?
C25 C26 C27 119.5(8) . . ?
C28 C27 C26 120.4(8) . . ?
C27 C28 C23 120.2(8) . . ?
N3 Ga2 P3 38.30(19) 6_765 . ?
N3 Ga2 P3 38.30(19) . . ?
N3 Ga2 N3 76.6(4) . 6_765 ?
N3 Ga2 P4 141.70(19) . . ?
N3 Ga2 P4 141.70(19) 6_765 . ?
N3 Ga2 N4 122.9(3) . . ?
N3 Ga2 N4 133.2(3) 6_765 . ?
N3 Ga2 N4 133.2(3) . 6_765 ?
N3 Ga2 N4 122.9(3) 6_765 6_765 ?
P4 Ga2 P3 180.0 . . ?
N4 Ga2 P3 141.43(17) 6_765 . ?
N4 Ga2 P3 141.43(17) . . ?
N4 Ga2 P4 38.57(17) . . ?
N4 Ga2 P4 38.57(17) 6_765 . ?
N4 Ga2 N4 77.1(3) 6_765 . ?
N3 P3 Ga2 47.1(2) 6_765 . ?
N3 P3 Ga2 47.1(2) . . ?
N3 P3 N3 94.1(5) . 6_765 ?
N3 P3 C37 113.2(4) . 6_765 ?
N3 P3 C37 113.2(4) 6_765 . ?
N3 P3 C37 114.7(3) . . ?
N3 P3 C37 114.7(3) 6_765 6_765 ?
C37 P3 Ga2 126.6(3) . . ?
C37 P3 Ga2 126.6(3) 6_765 . ?
C37 P3 C37 106.8(6) . 6_765 ?
P3 N3 Ga2 94.6(3) . . ?
C29 N3 Ga2 132.2(5) . . ?
C29 N3 P3 132.8(5) . . ?
N4 P4 Ga2 47.9(2) . . ?
N4 P4 Ga2 47.9(2) 6_765 . ?
N4 P4 N4 95.8(5) 6_765 . ?
N4 P4 C51 112.2(3) 6_765 . ?
N4 P4 C51 114.7(3) . . ?
N4 P4 C51 114.7(3) 6_765 6_765 ?
N4 P4 C51 112.2(3) . 6_765 ?
C51 P4 Ga2 126.5(2) 6_765 . ?
C51 P4 Ga2 126.5(2) . . ?
C51 P4 C51 107.1(5) . 6_765 ?
P4 N4 Ga2 93.5(3) . . ?
C43 N4 Ga2 140.0(5) . . ?
C43 N4 P4 126.4(6) . . ?
N3 C29 C30 110.1(7) . . ?
N3 C29 C36 114.6(7) . . ?
C36 C29 C30 108.3(7) . . ?
C31 C30 C29 119.3(9) . . ?
C35 C30 C29 122.7(9) . . ?
C35 C30 C31 118.0(9) . . ?
C30 C31 C32 120.3(11) . . ?
C33 C32 C31 119.2(12) . . ?
C34 C33 C32 121.1(11) . . ?
C33 C34 C35 119.5(12) . . ?
C30 C35 C34 121.8(11) . . ?
C38 C37 P3 122.2(7) . . ?
C42 C37 P3 118.9(7) . . ?
C42 C37 C38 118.8(8) . . ?
C39 C38 C37 121.3(8) . . ?
C38 C39 C40 118.6(9) . . ?
C41 C40 C39 121.2(10) . . ?
C40 C41 C42 119.9(10) . . ?
C37 C42 C41 120.2(9) . . ?
N4 C43 C50 108.8(7) . . ?
N4 C43 C44A 109.2(15) . . ?
C44B C43 N4 116.6(16) . . ?
C44B C43 C50 112.2(16) . . ?
C50 C43 C44A 107.5(16) . . ?
C49B C44B C43 121.7(18) . . ?
C49B C44B C45B 120.0 . . ?
C45B C44B C43 118.3(18) . . ?
C48B C49B C44B 120.0 . . ?
C47B C48B C49B 120.0 . . ?
C48B C47B C46B 120.0 . . ?
C45B C46B C47B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C52 C51 P4 119.9(6) . . ?
C56 C51 P4 120.2(6) . . ?
C56 C51 C52 119.4(8) . . ?
C51 C52 C53 119.7(8) . . ?
C54 C53 C52 119.6(9) . . ?
C53 C54 C55 121.0(9) . . ?
C54 C55 C56 118.6(9) . . ?
C51 C56 C55 121.6(9) . . ?
Cl1 Al1 Cl3 110.72(16) . . ?
Cl2 Al1 Cl1 109.82(17) . . ?
Cl2 Al1 Cl3 107.36(17) . . ?
Cl4 Al1 Cl1 109.18(17) . . ?
Cl4 Al1 Cl2 112.2(2) . . ?
Cl4 Al1 Cl3 107.54(19) . . ?
C46A C47A C48A 120.0 . . ?
C45A C46A C47A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C45A C44A C43 122.5(15) . . ?
C45A C44A C49A 120.0 . . ?
C49A C44A C43 117.4(15) . . ?
C44A C49A C48A 120.0 . . ?
C49A C48A C47A 120.0 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bg312
_database_code_depnum_ccdc_archive 'CCDC 1959907'
loop_
_audit_author_name
_audit_author_address
'Christoph Schoo'
;Karlsruher Institut fuer Technologie (KIT)
Germany
;
_audit_update_record             
;
2019-10-17 deposited with the CCDC.	2019-12-06 downloaded from the CCDC.
;
_audit_creation_date             2019-07-25
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
christoph.schoo@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H28 Al0.5 N2 P), Cl4 Ga'
_chemical_formula_sum            'C56 H56 Al Cl4 Ga N4 P2'
_chemical_formula_weight         1085.48
_chemical_absolute_configuration syn
_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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           152
_space_group_name_H-M_alt        'P 31 2 1'
_space_group_name_Hall           'P 31 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   12.6047(3)
_cell_length_b                   12.6047(3)
_cell_length_c                   58.597(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8062.5(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    17239
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      1.39
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.671
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.523
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.178
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            20530
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.553
_diffrn_reflns_theta_max         25.553
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           0.000
_diffrn_source_power             0.000
_diffrn_source_voltage           0
_reflns_Friedel_coverage         0.734
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                6842
_reflns_number_total             9628
_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       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area X-Red32 1.63.2.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.059
_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   -0.024(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         9628
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      0.935
_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)+(0.0332P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0813
_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. Rigid bond restraints
 C43, C44, C45, C46, C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30B, C31B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C29 \\sim C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C30A, C31A, C32A, C33A, C34A, C35A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30B, C31B, C32B, C33B, C34B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H29A(0.6) H29(0.4) C30A(0.4) C31A(0.4) H31A(0.4) C32A(0.4)
 H32A(0.4) C33A(0.4) H33A(0.4) C34A(0.4) H34A(0.4) C35A(0.4) H35A(0.4)
 C30B(0.6) C31B(0.6) H31B(0.6) C32B(0.6) H32B(0.6) C33B(0.6) H33B(0.6)
 C34B(0.6) H34B(0.6) C35B(0.6) H35B(0.6)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C15(H15), C29(H29A), C29(H29), C43(H43)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C52(H52),
  C53(H53), C54(H54), C55(H55), C56(H56), C31A(H31A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C31B(H31B), C32B(H32B), C33B(H33B), C34B(H34B),
 C35B(H35B)
6.c Fitted hexagon refined as free rotating group:
 C30A(C31A,C32A,C33A,C34A,C35A), C30B(C31B,C32B,C33B,C34B,C35B)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C50(H50A,H50B,H50C)
;
_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
P1 P 0.68014(13) 1.000000 0.833333 0.0156(4) Uani 1 2 d S T P . .
Al1 Al 0.47760(15) 1.000000 0.833333 0.0157(5) Uani 1 2 d S T P . .
N1 N 0.5397(3) 0.8972(3) 0.82690(7) 0.0161(10) Uani 1 1 d . . . . .
C1 C 0.4945(4) 0.7712(4) 0.81871(9) 0.0207(12) Uani 1 1 d . . . . .
H1 H 0.533452 0.775422 0.803614 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5237(4) 0.6952(4) 0.83482(9) 0.0179(12) Uani 1 1 d . . . . .
P2 P 0.27607(13) 1.000000 0.833333 0.0185(4) Uani 1 2 d S T P . .
N2 N 0.3811(3) 1.0350(3) 0.81395(7) 0.0185(10) Uani 1 1 d . . . . .
C3 C 0.4991(4) 0.6893(4) 0.85796(9) 0.0237(13) Uani 1 1 d . . . . .
H3 H 0.462892 0.733783 0.863966 0.028 Uiso 1 1 calc R . . . .
C4 C 0.5265(5) 0.6199(4) 0.87245(10) 0.0333(15) Uani 1 1 d . . . . .
H4 H 0.507851 0.616010 0.888242 0.040 Uiso 1 1 calc R . . . .
C5 C 0.5810(5) 0.5559(5) 0.86402(12) 0.0365(16) Uani 1 1 d . . . . .
H5 H 0.601969 0.509935 0.874018 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6043(5) 0.5597(4) 0.84102(11) 0.0335(15) Uani 1 1 d . . . . .
H6 H 0.640438 0.515060 0.835062 0.040 Uiso 1 1 calc R . . . .
C7 C 0.5754(4) 0.6280(4) 0.82651(10) 0.0266(14) Uani 1 1 d . . . . .
H7 H 0.591017 0.628976 0.810627 0.032 Uiso 1 1 calc R . . . .
C8 C 0.3559(4) 0.7106(4) 0.81521(9) 0.0283(14) Uani 1 1 d . . . . .
H8A H 0.316428 0.707515 0.829801 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.324208 0.627154 0.809421 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.338326 0.758221 0.804187 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.7880(4) 1.0405(4) 0.81045(9) 0.0165(12) Uani 1 1 d . . . . .
C10 C 0.9128(4) 1.1093(4) 0.81507(9) 0.0197(12) Uani 1 1 d . . . . .
H10 H 0.940601 1.129949 0.830359 0.024 Uiso 1 1 calc R . . . .
C11 C 0.9961(4) 1.1473(4) 0.79738(10) 0.0237(13) Uani 1 1 d . . . . .
H11 H 1.081143 1.196043 0.800536 0.028 Uiso 1 1 calc R . . . .
C12 C 0.9573(5) 1.1153(5) 0.77525(10) 0.0284(14) Uani 1 1 d . . . . .
H12 H 1.015842 1.139441 0.763309 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8351(5) 1.0491(5) 0.77027(9) 0.0258(13) Uani 1 1 d . . . . .
H13 H 0.808409 1.029071 0.754904 0.031 Uiso 1 1 calc R . . . .
C14 C 0.7497(5) 1.0111(4) 0.78808(9) 0.0206(12) Uani 1 1 d . . . . .
H14 H 0.664612 0.964657 0.784757 0.025 Uiso 1 1 calc R . . . .
C15 C 0.3638(4) 1.0352(4) 0.78891(9) 0.0202(12) Uani 1 1 d . . . . .
H15 H 0.280590 0.965380 0.785154 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3719(5) 1.1514(5) 0.77975(9) 0.0251(13) Uani 1 1 d . . . . .
C17 C 0.4731(5) 1.2636(5) 0.78439(10) 0.0375(16) Uani 1 1 d . . . . .
H17 H 0.535765 1.268057 0.794044 0.045 Uiso 1 1 calc R . . . .
C18 C 0.4846(7) 1.3691(6) 0.77521(12) 0.054(2) Uani 1 1 d . . . . .
H18 H 0.553984 1.446340 0.778686 0.064 Uiso 1 1 calc R . . . .
C19 C 0.3940(8) 1.3619(7) 0.76085(15) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.402234 1.434528 0.754260 0.098 Uiso 1 1 calc R . . . .
C20 C 0.2933(7) 1.2518(8) 0.75608(13) 0.074(3) Uani 1 1 d . . . . .
H20 H 0.231080 1.248071 0.746381 0.089 Uiso 1 1 calc R . . . .
C21 C 0.2813(5) 1.1445(6) 0.76541(11) 0.0447(18) Uani 1 1 d . . . . .
H21 H 0.211701 1.067440 0.761962 0.054 Uiso 1 1 calc R . . . .
C22 C 0.4580(4) 1.0128(4) 0.77688(9) 0.0244(13) Uani 1 1 d . . . . .
H22A H 0.540684 1.077336 0.781081 0.037 Uiso 1 1 calc GR . . . .
H22B H 0.447470 1.013586 0.760326 0.037 Uiso 1 1 calc GR . . . .
H22C H 0.446515 0.932964 0.781508 0.037 Uiso 1 1 calc GR . . . .
C23 C 0.1270(4) 0.8811(4) 0.82423(9) 0.0169(12) Uani 1 1 d . . . . .
C24 C 0.0610(4) 0.9133(4) 0.80918(9) 0.0217(13) Uani 1 1 d . . . . .
H24 H 0.095364 0.995654 0.804135 0.026 Uiso 1 1 calc R . . . .
C25 C -0.0529(4) 0.8263(5) 0.80177(9) 0.0247(13) Uani 1 1 d . . . . .
H25 H -0.097076 0.849007 0.791664 0.030 Uiso 1 1 calc R . . . .
C26 C -0.1037(4) 0.7071(5) 0.80874(10) 0.0287(14) Uani 1 1 d . . . . .
H26 H -0.182828 0.647692 0.803514 0.034 Uiso 1 1 calc R . . . .
C27 C -0.0403(5) 0.6731(5) 0.82331(10) 0.0294(14) Uani 1 1 d . . . . .
H27 H -0.075942 0.590611 0.828369 0.035 Uiso 1 1 calc R . . . .
C28 C 0.0766(4) 0.7603(4) 0.83061(9) 0.0242(13) Uani 1 1 d . . . . .
H28 H 0.121910 0.736084 0.840088 0.029 Uiso 1 1 calc R . . . .
Ga1 Ga 0.53355(5) 0.72511(5) 0.73683(2) 0.03166(17) Uani 1 1 d . . . . .
Cl1 Cl 0.58925(15) 0.91181(13) 0.72728(3) 0.0493(4) Uani 1 1 d . . . . .
Cl2 Cl 0.65643(14) 0.72092(13) 0.76231(3) 0.0434(4) Uani 1 1 d . . . . .
Cl3 Cl 0.54205(18) 0.62606(15) 0.70751(3) 0.0650(5) Uani 1 1 d . . . . .
Cl4 Cl 0.35256(16) 0.64096(19) 0.75123(5) 0.0980(9) Uani 1 1 d . . . . .
Al2 Al 0.000000 0.73766(16) 0.666667 0.0183(5) Uani 1 2 d S T P . .
P3 P 0.000000 0.53598(14) 0.666667 0.0174(4) Uani 1 2 d S T P . .
N3 N 0.1090(3) 0.6778(3) 0.66871(7) 0.0181(10) Uani 1 1 d . . . . .
P4 P 0.000000 0.94065(14) 0.666667 0.0189(5) Uani 1 2 d S T P . .
N4 N 0.0305(3) 0.8679(3) 0.64735(7) 0.0182(10) Uani 1 1 d . . . . .
C29 C 0.2389(4) 0.7171(4) 0.67203(9) 0.0250(13) Uani 1 1 d . U . . .
H29A H 0.244662 0.678497 0.686545 0.030 Uiso 0.6 1 calc R . . A 2
H29 H 0.247918 0.674973 0.685742 0.030 Uiso 0.4 1 calc R . . B 1
C36 C 0.3120(5) 0.8551(5) 0.67560(12) 0.0473(19) Uani 1 1 d . . . . .
H36A H 0.309473 0.896645 0.661649 0.071 Uiso 1 1 calc GR . . . .
H36B H 0.397167 0.879772 0.679210 0.071 Uiso 1 1 calc GR . . . .
H36C H 0.276364 0.877756 0.688249 0.071 Uiso 1 1 calc GR . . . .
C37 C -0.0091(4) 0.4464(5) 0.69123(8) 0.0195(12) Uani 1 1 d . . . . .
C38 C 0.0434(5) 0.5054(5) 0.71172(9) 0.0298(14) Uani 1 1 d . . . . .
H38 H 0.090159 0.592271 0.712277 0.036 Uiso 1 1 calc R . . . .
C39 C 0.0274(5) 0.4375(6) 0.73120(11) 0.0418(17) Uani 1 1 d . . . . .
H39 H 0.065862 0.477536 0.745044 0.050 Uiso 1 1 calc R . . . .
C40 C -0.0439(6) 0.3124(6) 0.73059(10) 0.0451(17) Uani 1 1 d . . . . .
H40 H -0.055802 0.266294 0.744125 0.054 Uiso 1 1 calc R . . . .
C41 C -0.0984(5) 0.2528(5) 0.71058(11) 0.0354(16) Uani 1 1 d . . . . .
H41 H -0.148768 0.166175 0.710393 0.043 Uiso 1 1 calc R . . . .
C42 C -0.0796(4) 0.3197(5) 0.69068(9) 0.0249(13) Uani 1 1 d . . . . .
H42 H -0.114816 0.278824 0.676733 0.030 Uiso 1 1 calc R . . . .
C43 C 0.0777(5) 0.9009(4) 0.62389(9) 0.0252(13) Uani 1 1 d . U . . .
H43 H 0.164433 0.918586 0.624034 0.030 Uiso 1 1 calc R . . . .
C44 C 0.0073(5) 0.7956(5) 0.60755(10) 0.0317(14) Uani 1 1 d . U . . .
C45 C 0.0675(6) 0.7652(5) 0.59140(10) 0.0425(16) Uani 1 1 d . U . . .
H45 H 0.154492 0.807927 0.591018 0.051 Uiso 1 1 calc R . . . .
C46 C 0.0015(8) 0.6723(6) 0.57571(11) 0.059(2) Uani 1 1 d . U . . .
H46 H 0.042788 0.653145 0.564281 0.071 Uiso 1 1 calc R . . . .
C47 C -0.1226(8) 0.6095(6) 0.57695(12) 0.068(2) Uani 1 1 d . U . . .
H47 H -0.167148 0.545858 0.566224 0.081 Uiso 1 1 calc R . . . .
C48 C -0.1860(7) 0.6338(6) 0.59293(13) 0.059(2) Uani 1 1 d . U . . .
H48 H -0.272862 0.587354 0.593573 0.070 Uiso 1 1 calc R . . . .
C49 C -0.1200(5) 0.7284(5) 0.60827(11) 0.0440(17) Uani 1 1 d . U . . .
H49 H -0.162578 0.747514 0.619433 0.053 Uiso 1 1 calc R . . . .
C50 C 0.0785(5) 1.0132(5) 0.61434(10) 0.0408(16) Uani 1 1 d . . . . .
H50A H -0.005117 0.999643 0.614296 0.061 Uiso 1 1 calc GR . . . .
H50B H 0.110342 1.027982 0.598698 0.061 Uiso 1 1 calc GR . . . .
H50C H 0.130850 1.084526 0.623841 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.1282(4) 1.0897(4) 0.67305(9) 0.0230(13) Uani 1 1 d . . . . .
C52 C 0.1125(5) 1.1777(5) 0.68490(9) 0.0283(14) Uani 1 1 d . . . . .
H52 H 0.032229 1.161314 0.688553 0.034 Uiso 1 1 calc R . . . .
C53 C 0.2129(5) 1.2882(5) 0.69131(10) 0.0368(16) Uani 1 1 d . . . . .
H53 H 0.202315 1.348078 0.699207 0.044 Uiso 1 1 calc R . . . .
C54 C 0.3289(6) 1.3097(5) 0.68598(12) 0.0519(19) Uani 1 1 d . . . . .
H54 H 0.398313 1.383828 0.690838 0.062 Uiso 1 1 calc R . . . .
C55 C 0.3459(5) 1.2260(5) 0.67379(13) 0.056(2) Uani 1 1 d . . . . .
H55 H 0.425923 1.244064 0.669553 0.067 Uiso 1 1 calc R . . . .
C56 C 0.2450(5) 1.1154(5) 0.66780(11) 0.0400(17) Uani 1 1 d . . . . .
H56 H 0.256633 1.056100 0.659915 0.048 Uiso 1 1 calc R . . . .
C30A C 0.300(3) 0.692(3) 0.6508(4) 0.032(6) Uani 0.4 1 d . U . C 1
C31A C 0.365(2) 0.630(2) 0.6525(3) 0.036(6) Uani 0.4 1 d G U . C 1
H31A H 0.377129 0.603974 0.666981 0.043 Uiso 0.4 1 calc R . . C 1
C32A C 0.413(2) 0.606(2) 0.6330(3) 0.053(7) Uani 0.4 1 d G U . C 1
H32A H 0.456927 0.563946 0.634146 0.064 Uiso 0.4 1 calc R . . C 1
C33A C 0.395(2) 0.645(2) 0.6118(2) 0.067(8) Uani 0.4 1 d G U . C 1
H33A H 0.427524 0.628514 0.598453 0.080 Uiso 0.4 1 calc R . . C 1
C34A C 0.330(2) 0.707(2) 0.6101(4) 0.104(11) Uani 0.4 1 d G U . C 1
H34A H 0.318323 0.733110 0.595596 0.124 Uiso 0.4 1 calc R . . C 1
C35A C 0.283(3) 0.731(3) 0.6296(5) 0.058(8) Uani 0.4 1 d G U . C 1
H35A H 0.238524 0.773140 0.628430 0.070 Uiso 0.4 1 calc R . . C 1
C30B C 0.2910(19) 0.6764(19) 0.6540(3) 0.027(4) Uani 0.6 1 d . U . C 2
C31B C 0.3443(16) 0.6071(17) 0.66021(19) 0.042(4) Uani 0.6 1 d G U . C 2
H31B H 0.342119 0.583521 0.675676 0.051 Uiso 0.6 1 calc R . . C 2
C32B C 0.4007(13) 0.5724(14) 0.6438(2) 0.055(4) Uani 0.6 1 d G U . C 2
H32B H 0.437068 0.525063 0.648061 0.066 Uiso 0.6 1 calc R . . C 2
C33B C 0.4039(12) 0.6070(12) 0.62118(18) 0.059(4) Uani 0.6 1 d G U . C 2
H33B H 0.442399 0.583250 0.609968 0.071 Uiso 0.6 1 calc R . . C 2
C34B C 0.3506(12) 0.6763(12) 0.6150(2) 0.050(4) Uani 0.6 1 d G U . C 2
H34B H 0.352780 0.699895 0.599490 0.060 Uiso 0.6 1 calc R . . C 2
C35B C 0.2942(16) 0.7110(16) 0.6314(3) 0.040(4) Uani 0.6 1 d G U . C 2
H35B H 0.257830 0.758354 0.627105 0.048 Uiso 0.6 1 calc R . . C 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
P1 Al1 2.553(3) . ?
P1 N1 1.631(4) . ?
P1 N1 1.631(4) 5_676 ?
P1 C9 1.792(5) 5_676 ?
P1 C9 1.792(5) . ?
Al1 N1 1.857(4) 5_676 ?
Al1 N1 1.857(4) . ?
Al1 P2 2.540(2) . ?
Al1 N2 1.871(4) 5_676 ?
Al1 N2 1.871(4) . ?
N1 C1 1.474(6) . ?
C1 C2 1.517(6) . ?
C1 C8 1.531(6) . ?
C2 C3 1.385(7) . ?
C2 C7 1.389(6) . ?
P2 N2 1.629(4) 5_676 ?
P2 N2 1.629(4) . ?
P2 C23 1.802(5) . ?
P2 C23 1.802(5) 5_676 ?
N2 C15 1.483(6) . ?
C3 C4 1.380(7) . ?
C4 C5 1.386(7) . ?
C5 C6 1.375(8) . ?
C6 C7 1.382(7) . ?
C9 C10 1.392(6) . ?
C9 C14 1.382(7) . ?
C10 C11 1.379(7) . ?
C11 C12 1.373(7) . ?
C12 C13 1.367(7) . ?
C13 C14 1.401(7) . ?
C15 C16 1.515(6) . ?
C15 C22 1.524(6) . ?
C16 C17 1.378(7) . ?
C16 C21 1.384(7) . ?
C17 C18 1.374(8) . ?
C18 C19 1.384(10) . ?
C19 C20 1.362(10) . ?
C20 C21 1.396(8) . ?
C23 C24 1.405(6) . ?
C23 C28 1.376(6) . ?
C24 C25 1.370(7) . ?
C25 C26 1.369(7) . ?
C26 C27 1.376(7) . ?
C27 C28 1.393(7) . ?
Ga1 Cl1 2.1661(15) . ?
Ga1 Cl2 2.1707(17) . ?
Ga1 Cl3 2.1579(18) . ?
Ga1 Cl4 2.1499(18) . ?
Al2 P3 2.542(3) . ?
Al2 N3 1.873(4) 6_556 ?
Al2 N3 1.873(4) . ?
Al2 P4 2.559(3) . ?
Al2 N4 1.869(4) 6_556 ?
Al2 N4 1.869(4) . ?
P3 N3 1.625(4) . ?
P3 N3 1.625(4) 6_556 ?
P3 C37 1.797(5) 6_556 ?
P3 C37 1.797(5) . ?
N3 C29 1.467(6) . ?
P4 N4 1.619(4) . ?
P4 N4 1.619(4) 6_556 ?
P4 C51 1.802(5) . ?
P4 C51 1.802(5) 6_556 ?
N4 C43 1.473(6) . ?
C29 C36 1.522(7) . ?
C29 C30A 1.577(16) . ?
C29 C30B 1.466(11) . ?
C37 C38 1.393(7) . ?
C37 C42 1.386(7) . ?
C38 C39 1.379(7) . ?
C39 C40 1.371(8) . ?
C40 C41 1.376(8) . ?
C41 C42 1.388(7) . ?
C43 C44 1.513(7) . ?
C43 C50 1.518(7) . ?
C44 C45 1.382(8) . ?
C44 C49 1.391(8) . ?
C45 C46 1.390(8) . ?
C46 C47 1.357(10) . ?
C47 C48 1.362(10) . ?
C48 C49 1.389(8) . ?
C51 C52 1.404(7) . ?
C51 C56 1.375(7) . ?
C52 C53 1.386(7) . ?
C53 C54 1.382(7) . ?
C54 C55 1.376(8) . ?
C55 C56 1.382(7) . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?

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 P1 Al1 46.52(14) 5_676 . ?
N1 P1 Al1 46.52(14) . . ?
N1 P1 N1 93.0(3) . 5_676 ?
N1 P1 C9 115.3(2) . 5_676 ?
N1 P1 C9 114.9(2) . . ?
N1 P1 C9 115.3(2) 5_676 . ?
N1 P1 C9 114.9(2) 5_676 5_676 ?
C9 P1 Al1 128.01(16) . . ?
C9 P1 Al1 128.01(16) 5_676 . ?
C9 P1 C9 104.0(3) . 5_676 ?
N1 Al1 P1 39.59(12) . . ?
N1 Al1 P1 39.59(12) 5_676 . ?
N1 Al1 N1 79.2(2) . 5_676 ?
N1 Al1 P2 140.41(12) . . ?
N1 Al1 P2 140.41(12) 5_676 . ?
N1 Al1 N2 126.28(16) . 5_676 ?
N1 Al1 N2 126.29(17) 5_676 5_676 ?
N1 Al1 N2 126.29(17) . . ?
N1 Al1 N2 126.28(17) 5_676 . ?
P2 Al1 P1 180.0 . . ?
N2 Al1 P1 140.17(12) . . ?
N2 Al1 P1 140.18(12) 5_676 . ?
N2 Al1 P2 39.82(12) 5_676 . ?
N2 Al1 P2 39.83(12) . . ?
N2 Al1 N2 79.7(2) . 5_676 ?
P1 N1 Al1 93.89(19) . . ?
C1 N1 P1 127.8(3) . . ?
C1 N1 Al1 138.3(3) . . ?
N1 C1 C2 113.1(4) . . ?
N1 C1 C8 108.2(4) . . ?
C2 C1 C8 110.2(4) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 C7 118.2(5) . . ?
C7 C2 C1 120.2(5) . . ?
N2 P2 Al1 47.37(14) . . ?
N2 P2 Al1 47.36(14) 5_676 . ?
N2 P2 N2 94.7(3) . 5_676 ?
N2 P2 C23 117.5(2) . 5_676 ?
N2 P2 C23 117.5(2) 5_676 . ?
N2 P2 C23 112.8(2) 5_676 5_676 ?
N2 P2 C23 112.8(2) . . ?
C23 P2 Al1 128.82(15) . . ?
C23 P2 Al1 128.82(15) 5_676 . ?
C23 P2 C23 102.4(3) . 5_676 ?
P2 N2 Al1 92.8(2) . . ?
C15 N2 Al1 135.6(3) . . ?
C15 N2 P2 126.2(3) . . ?
C4 C3 C2 121.0(5) . . ?
C3 C4 C5 120.2(6) . . ?
C6 C5 C4 119.2(6) . . ?
C5 C6 C7 120.4(5) . . ?
C6 C7 C2 120.9(5) . . ?
C10 C9 P1 119.5(4) . . ?
C14 C9 P1 121.3(4) . . ?
C14 C9 C10 119.1(5) . . ?
C11 C10 C9 119.8(5) . . ?
C12 C11 C10 120.7(5) . . ?
C13 C12 C11 120.5(5) . . ?
C12 C13 C14 119.2(5) . . ?
C9 C14 C13 120.6(5) . . ?
N2 C15 C16 114.4(4) . . ?
N2 C15 C22 109.2(4) . . ?
C16 C15 C22 109.5(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 C21 119.7(5) . . ?
C21 C16 C15 120.0(5) . . ?
C18 C17 C16 120.8(6) . . ?
C17 C18 C19 119.4(7) . . ?
C20 C19 C18 120.7(7) . . ?
C19 C20 C21 120.1(7) . . ?
C16 C21 C20 119.4(7) . . ?
C24 C23 P2 117.9(4) . . ?
C28 C23 P2 123.6(4) . . ?
C28 C23 C24 118.5(4) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C25 C24 120.8(5) . . ?
C25 C26 C27 120.1(5) . . ?
C26 C27 C28 119.6(5) . . ?
C23 C28 C27 120.7(5) . . ?
Cl1 Ga1 Cl2 110.89(6) . . ?
Cl3 Ga1 Cl1 109.87(7) . . ?
Cl3 Ga1 Cl2 106.93(7) . . ?
Cl4 Ga1 Cl1 108.97(7) . . ?
Cl4 Ga1 Cl2 108.19(9) . . ?
Cl4 Ga1 Cl3 112.00(9) . . ?
P3 Al2 P4 180.0 . . ?
N3 Al2 P3 39.68(12) . . ?
N3 Al2 P3 39.69(12) 6_556 . ?
N3 Al2 N3 79.4(2) . 6_556 ?
N3 Al2 P4 140.32(12) . . ?
N3 Al2 P4 140.31(12) 6_556 . ?
N4 Al2 P3 140.87(13) 6_556 . ?
N4 Al2 P3 140.86(13) . . ?
N4 Al2 N3 121.50(17) . . ?
N4 Al2 N3 121.50(17) 6_556 6_556 ?
N4 Al2 N3 132.17(17) . 6_556 ?
N4 Al2 N3 132.18(17) 6_556 . ?
N4 Al2 P4 39.14(13) . . ?
N4 Al2 P4 39.13(13) 6_556 . ?
N4 Al2 N4 78.3(3) 6_556 . ?
N3 P3 Al2 47.39(14) . . ?
N3 P3 Al2 47.39(14) 6_556 . ?
N3 P3 N3 94.8(3) . 6_556 ?
N3 P3 C37 112.7(2) . . ?
N3 P3 C37 112.7(2) 6_556 6_556 ?
N3 P3 C37 115.0(2) 6_556 . ?
N3 P3 C37 115.0(2) . 6_556 ?
C37 P3 Al2 126.60(16) 6_556 . ?
C37 P3 Al2 126.60(16) . . ?
C37 P3 C37 106.8(3) . 6_556 ?
P3 N3 Al2 92.93(18) . . ?
C29 N3 Al2 142.4(3) . . ?
C29 N3 P3 124.6(3) . . ?
N4 P4 Al2 46.78(15) 6_556 . ?
N4 P4 Al2 46.78(15) . . ?
N4 P4 N4 93.6(3) 6_556 . ?
N4 P4 C51 113.1(2) . . ?
N4 P4 C51 114.9(2) . 6_556 ?
N4 P4 C51 114.9(2) 6_556 . ?
N4 P4 C51 113.1(2) 6_556 6_556 ?
C51 P4 Al2 126.47(16) . . ?
C51 P4 Al2 126.47(16) 6_556 . ?
C51 P4 C51 107.1(3) . 6_556 ?
P4 N4 Al2 94.1(2) . . ?
C43 N4 Al2 133.6(3) . . ?
C43 N4 P4 132.1(3) . . ?
N3 C29 C36 109.8(4) . . ?
N3 C29 C30A 113.8(14) . . ?
C36 C29 C30A 105.0(14) . . ?
C30B C29 N3 114.0(10) . . ?
C30B C29 C36 112.2(10) . . ?
C38 C37 P3 119.4(4) . . ?
C42 C37 P3 120.6(4) . . ?
C42 C37 C38 119.6(5) . . ?
C39 C38 C37 120.0(5) . . ?
C40 C39 C38 120.0(6) . . ?
C39 C40 C41 120.8(6) . . ?
C40 C41 C42 119.8(5) . . ?
C37 C42 C41 119.8(5) . . ?
N4 C43 C44 111.5(4) . . ?
N4 C43 C50 114.9(4) . . ?
C44 C43 C50 108.1(5) . . ?
C45 C44 C43 120.9(6) . . ?
C45 C44 C49 118.6(6) . . ?
C49 C44 C43 120.5(5) . . ?
C44 C45 C46 120.4(7) . . ?
C47 C46 C45 119.0(7) . . ?
C46 C47 C48 122.7(7) . . ?
C47 C48 C49 118.2(7) . . ?
C48 C49 C44 121.1(7) . . ?
C52 C51 P4 121.3(4) . . ?
C56 C51 P4 119.7(4) . . ?
C56 C51 C52 118.9(5) . . ?
C53 C52 C51 120.6(5) . . ?
C54 C53 C52 118.7(5) . . ?
C55 C54 C53 121.4(6) . . ?
C54 C55 C56 119.2(6) . . ?
C51 C56 C55 121.1(5) . . ?
C31A C30A C29 122.7(16) . . ?
C31A C30A C35A 120.0 . . ?
C35A C30A C29 117.2(16) . . ?
C30A C31A C32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C31B C30B C29 118.2(11) . . ?
C31B C30B C35B 120.0 . . ?
C35B C30B C29 121.7(11) . . ?
C30B C31B C32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C34B C35B C30B 120.0 . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
