# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1900182'
loop_
_audit_author_name
_audit_author_address
'Bulat M. Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H77 Al N6 P2 S2'
_chemical_formula_weight         927.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.3978(5)
_cell_length_b                   20.1923(9)
_cell_length_c                   21.8157(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.880(2)
_cell_angle_gamma                90
_cell_volume                     5363.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5144
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      23.39

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.737
_exptl_crystal_size_mid          0.583
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41871
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.386
_diffrn_reflns_theta_max         30.088
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14732
_reflns_number_gt                8445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.4415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14732
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1638
_refine_ls_wR_factor_gt          0.1368
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.25264(5) 0.28746(3) 0.62374(3) 0.02869(16) Uani 1 1 d . . . . .
P1 P 0.18992(5) 0.32570(3) 0.51776(3) 0.03204(14) Uani 1 1 d . . . . .
P2 P 0.30332(5) 0.18390(3) 0.57606(3) 0.03250(15) Uani 1 1 d . . . . .
S1 S -0.11590(5) 0.12323(4) 0.43887(3) 0.04777(18) Uani 1 1 d . . . . .
S2 S 0.58796(6) 0.29853(4) 0.43250(4) 0.0552(2) Uani 1 1 d . . . . .
N1 N 0.35953(14) 0.33861(9) 0.67634(8) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.14882(14) 0.28916(9) 0.67681(8) 0.0323(4) Uani 1 1 d . . . . .
N3 N 0.01723(14) 0.23074(10) 0.46927(8) 0.0332(4) Uani 1 1 d . . . . .
N4 N 0.09352(14) 0.13748(9) 0.50421(9) 0.0337(4) Uani 1 1 d . . . . .
N5 N 0.46314(15) 0.22868(10) 0.50108(9) 0.0364(4) Uani 1 1 d . . . . .
N6 N 0.39122(16) 0.32307(9) 0.46654(9) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.0876(2) 0.29738(15) 0.77828(12) 0.0521(7) Uani 1 1 d . . . . .
H1A H 0.014217 0.294830 0.752120 0.078 Uiso 1 1 calc R U . . .
H1B H 0.091254 0.335560 0.806337 0.078 Uiso 1 1 calc R U . . .
H1C H 0.102421 0.256744 0.803000 0.078 Uiso 1 1 calc R U . . .
C2 C 0.17235(19) 0.30511(12) 0.73726(11) 0.0371(5) Uani 1 1 d . . . . .
C3 C 0.27371(19) 0.33013(13) 0.76601(10) 0.0397(6) Uani 1 1 d . . . . .
H3A H 0.285886 0.334281 0.810154 0.048 Uiso 1 1 calc R U . . .
C4 C 0.35938(19) 0.34978(12) 0.73700(10) 0.0362(5) Uani 1 1 d . . . . .
C5 C 0.4533(2) 0.38609(14) 0.77678(11) 0.0467(6) Uani 1 1 d . . . . .
H5A H 0.485906 0.416861 0.750706 0.070 Uiso 1 1 calc R U . . .
H5B H 0.508904 0.354170 0.796179 0.070 Uiso 1 1 calc R U . . .
H5C H 0.426089 0.410904 0.809378 0.070 Uiso 1 1 calc R U . . .
C6 C 0.44396(18) 0.36805(12) 0.64736(10) 0.0339(5) Uani 1 1 d . . . . .
C7 C 0.41713(19) 0.42617(12) 0.61190(11) 0.0375(5) Uani 1 1 d . . . . .
C8 C 0.4929(2) 0.44882(14) 0.57786(12) 0.0506(7) Uani 1 1 d . . . . .
H8A H 0.477138 0.487719 0.553305 0.061 Uiso 1 1 calc R U . . .
C9 C 0.5907(2) 0.41646(16) 0.57865(14) 0.0598(8) Uani 1 1 d . . . . .
H9A H 0.639890 0.431866 0.553292 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6173(2) 0.36213(15) 0.61585(14) 0.0553(7) Uani 1 1 d . . . . .
H10A H 0.686335 0.341229 0.617049 0.066 Uiso 1 1 calc R U . . .
C11 C 0.54599(19) 0.33682(13) 0.65188(11) 0.0404(6) Uani 1 1 d . . . . .
C12 C 0.5824(2) 0.27906(14) 0.69588(12) 0.0468(6) Uani 1 1 d . . . . .
H12A H 0.524752 0.271968 0.721691 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6909(2) 0.29524(19) 0.74051(17) 0.0781(10) Uani 1 1 d . . . . .
H13A H 0.682559 0.336509 0.762794 0.117 Uiso 1 1 calc R U . . .
H13B H 0.709443 0.259117 0.770658 0.117 Uiso 1 1 calc R U . . .
H13C H 0.749625 0.300379 0.716490 0.117 Uiso 1 1 calc R U . . .
C14 C 0.5941(2) 0.21510(15) 0.66097(14) 0.0576(7) Uani 1 1 d . . . . .
H14A H 0.617513 0.179452 0.691014 0.086 Uiso 1 1 calc R U . . .
H14B H 0.523225 0.203550 0.634913 0.086 Uiso 1 1 calc R U . . .
H14C H 0.648966 0.221077 0.634482 0.086 Uiso 1 1 calc R U . . .
C15 C 0.3134(2) 0.46467(13) 0.61400(12) 0.0462(6) Uani 1 1 d . . . . .
H15A H 0.254711 0.431797 0.617910 0.055 Uiso 1 1 calc R U . . .
C16 C 0.2708(3) 0.50702(15) 0.55699(14) 0.0644(8) Uani 1 1 d . . . . .
H16A H 0.203718 0.529918 0.562698 0.097 Uiso 1 1 calc R U . . .
H16B H 0.326685 0.539731 0.551614 0.097 Uiso 1 1 calc R U . . .
H16C H 0.254614 0.478731 0.519890 0.097 Uiso 1 1 calc R U . . .
C17 C 0.3270(4) 0.5094(2) 0.67057(16) 0.1114(17) Uani 1 1 d . . . . .
H17A H 0.258482 0.533578 0.670535 0.167 Uiso 1 1 calc R U . . .
H17B H 0.344897 0.482587 0.708579 0.167 Uiso 1 1 calc R U . . .
H17C H 0.386547 0.540980 0.669231 0.167 Uiso 1 1 calc R U . . .
C18 C 0.03688(17) 0.27435(13) 0.64614(10) 0.0369(5) Uani 1 1 d . . . . .
C19 C -0.02454(19) 0.32619(14) 0.61262(11) 0.0436(6) Uani 1 1 d . . . . .
C20 C -0.1234(2) 0.30919(18) 0.57448(12) 0.0558(8) Uani 1 1 d . . . . .
H20A H -0.166871 0.342776 0.551365 0.067 Uiso 1 1 calc R U . . .
C21 C -0.1595(2) 0.2446(2) 0.56950(14) 0.0646(9) Uani 1 1 d . . . . .
H21A H -0.224271 0.233599 0.540505 0.077 Uiso 1 1 calc R U . . .
C22 C -0.1033(2) 0.19660(17) 0.60573(13) 0.0589(8) Uani 1 1 d . . . . .
H22A H -0.132176 0.152911 0.603768 0.071 Uiso 1 1 calc R U . . .
C23 C -0.00394(19) 0.21004(14) 0.64582(11) 0.0442(6) Uani 1 1 d . . . . .
C24 C 0.0507(2) 0.15705(14) 0.69091(13) 0.0487(7) Uani 1 1 d . . . . .
H24A H 0.116161 0.177550 0.718095 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0307(3) 0.13614(19) 0.73341(16) 0.0767(10) Uani 1 1 d . . . . .
H25A H -0.055156 0.175496 0.753228 0.115 Uiso 1 1 calc R U . . .
H25B H -0.094299 0.114050 0.708170 0.115 Uiso 1 1 calc R U . . .
H25C H 0.006078 0.105653 0.765657 0.115 Uiso 1 1 calc R U . . .
C26 C 0.0898(3) 0.09726(16) 0.65973(14) 0.0650(8) Uani 1 1 d . . . . .
H26A H 0.123813 0.065597 0.691647 0.098 Uiso 1 1 calc R U . . .
H26B H 0.027163 0.076265 0.632552 0.098 Uiso 1 1 calc R U . . .
H26C H 0.143786 0.111093 0.634766 0.098 Uiso 1 1 calc R U . . .
C27 C 0.0117(2) 0.39775(15) 0.62081(13) 0.0553(7) Uani 1 1 d . . . . .
H27A H 0.093771 0.398399 0.630619 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0295(4) 0.4289(2) 0.67571(17) 0.0947(13) Uani 1 1 d . . . . .
H28A H -0.005412 0.475132 0.680352 0.142 Uiso 1 1 calc R U . . .
H28B H -0.109953 0.427101 0.668124 0.142 Uiso 1 1 calc R U . . .
H28C H 0.000263 0.404440 0.713975 0.142 Uiso 1 1 calc R U . . .
C29 C -0.0253(3) 0.44089(18) 0.56363(15) 0.0770(10) Uani 1 1 d . . . . .
H29A H 0.001261 0.486222 0.572626 0.116 Uiso 1 1 calc R U . . .
H29B H 0.004754 0.423246 0.528507 0.116 Uiso 1 1 calc R U . . .
H29C H -0.105684 0.441018 0.552882 0.116 Uiso 1 1 calc R U . . .
C30 C -0.00051(18) 0.16424(12) 0.47029(10) 0.0354(5) Uani 1 1 d . . . . .
C31 C 0.12060(17) 0.24588(11) 0.50380(10) 0.0312(5) Uani 1 1 d . . . . .
C32 C 0.16762(17) 0.18791(11) 0.52599(10) 0.0307(5) Uani 1 1 d . . . . .
C33 C 0.47936(19) 0.28298(12) 0.46640(11) 0.0401(6) Uani 1 1 d . . . . .
C34 C 0.32064(18) 0.29488(11) 0.50219(10) 0.0318(5) Uani 1 1 d . . . . .
C35 C 0.36643(17) 0.23697(11) 0.52425(10) 0.0327(5) Uani 1 1 d . . . . .
C36 C -0.06049(18) 0.27830(13) 0.43524(11) 0.0381(5) Uani 1 1 d . . . . .
H36A H -0.052152 0.321119 0.457744 0.046 Uiso 1 1 calc R U . . .
H36B H -0.136172 0.262205 0.434449 0.046 Uiso 1 1 calc R U . . .
C37 C -0.04472(19) 0.28928(13) 0.36922(11) 0.0397(6) Uani 1 1 d . . . . .
H37A H -0.054916 0.246835 0.346140 0.048 Uiso 1 1 calc R U . . .
H37B H 0.031183 0.304794 0.369677 0.048 Uiso 1 1 calc R U . . .
C38 C -0.1258(2) 0.34017(15) 0.33587(13) 0.0568(7) Uani 1 1 d . . . . .
H38A H -0.201205 0.325870 0.338404 0.068 Uiso 1 1 calc R U . . .
H38B H -0.112238 0.383063 0.357957 0.068 Uiso 1 1 calc R U . . .
C39 C -0.1191(3) 0.35030(17) 0.26847(13) 0.0666(9) Uani 1 1 d . . . . .
H39A H -0.173306 0.383519 0.250093 0.100 Uiso 1 1 calc R U . . .
H39B H -0.045286 0.365632 0.265460 0.100 Uiso 1 1 calc R U . . .
H39C H -0.134365 0.308366 0.245883 0.100 Uiso 1 1 calc R U . . .
C40 C 0.1152(2) 0.06618(12) 0.50979(11) 0.0411(6) Uani 1 1 d . . . . .
H40A H 0.051840 0.043957 0.522676 0.049 Uiso 1 1 calc R U . . .
H40B H 0.180517 0.058495 0.542848 0.049 Uiso 1 1 calc R U . . .
C41 C 0.1346(3) 0.03561(15) 0.44964(14) 0.0612(8) Uani 1 1 d . . . . .
H41A H 0.149920 -0.012142 0.456962 0.073 Uiso 1 1 calc R U . . .
H41B H 0.065976 0.039335 0.418146 0.073 Uiso 1 1 calc R U . . .
C42 C 0.2242(3) 0.06460(19) 0.42355(17) 0.0823(11) Uani 1 1 d . . . . .
H42A H 0.292764 0.062370 0.455186 0.099 Uiso 1 1 calc R U . . .
H42B H 0.207728 0.111878 0.414028 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2422(3) 0.0294(2) 0.36392(17) 0.0940(12) Uani 1 1 d . . . . .
H43A H 0.302846 0.050602 0.348413 0.141 Uiso 1 1 calc R U . . .
H43B H 0.260125 -0.017283 0.373236 0.141 Uiso 1 1 calc R U . . .
H43C H 0.175066 0.032237 0.332067 0.141 Uiso 1 1 calc R U . . .
C44 C 0.53238(19) 0.16947(13) 0.50640(12) 0.0443(6) Uani 1 1 d . . . . .
H44A H 0.513666 0.140651 0.539586 0.053 Uiso 1 1 calc R U . . .
H44B H 0.610143 0.182940 0.519269 0.053 Uiso 1 1 calc R U . . .
C45 C 0.5202(2) 0.13023(14) 0.44676(14) 0.0557(7) Uani 1 1 d . . . . .
H45A H 0.541571 0.158280 0.413804 0.067 Uiso 1 1 calc R U . . .
H45B H 0.442151 0.117663 0.433034 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5903(3) 0.06816(16) 0.45473(17) 0.0698(9) Uani 1 1 d . . . . .
H46A H 0.667621 0.081012 0.470624 0.084 Uiso 1 1 calc R U . . .
H46B H 0.566594 0.039708 0.486680 0.084 Uiso 1 1 calc R U . . .
C47 C 0.5854(4) 0.0283(2) 0.3959(2) 0.1110(15) Uani 1 1 d . . . . .
H47A H 0.632626 -0.010810 0.404830 0.167 Uiso 1 1 calc R U . . .
H47B H 0.509522 0.014123 0.380282 0.167 Uiso 1 1 calc R U . . .
H47C H 0.610715 0.055494 0.364200 0.167 Uiso 1 1 calc R U . . .
C48 C 0.3702(2) 0.38390(12) 0.43083(12) 0.0439(6) Uani 1 1 d . . . . .
H48A H 0.441050 0.402910 0.424845 0.053 Uiso 1 1 calc R U . . .
H48B H 0.335074 0.416229 0.455008 0.053 Uiso 1 1 calc R U . . .
C49 C 0.2975(2) 0.37407(14) 0.36800(12) 0.0517(7) Uani 1 1 d . . . . .
H49A H 0.227583 0.353298 0.373418 0.062 Uiso 1 1 calc R U . . .
H49B H 0.334047 0.343932 0.342501 0.062 Uiso 1 1 calc R U . . .
C50 C 0.2737(3) 0.44032(16) 0.33426(15) 0.0683(9) Uani 1 1 d . . . . .
H50A H 0.241710 0.470933 0.361444 0.082 Uiso 1 1 calc R U . . .
H50B H 0.343999 0.459717 0.327703 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1985(3) 0.4357(2) 0.27362(16) 0.0857(11) Uani 1 1 d . . . . .
H51A H 0.187274 0.479871 0.254897 0.128 Uiso 1 1 calc R U . . .
H51B H 0.230319 0.406450 0.245873 0.128 Uiso 1 1 calc R U . . .
H51C H 0.127883 0.417683 0.279663 0.128 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al N2 1.8871(18) . ?
Al N1 1.8884(19) . ?
Al P1 2.4222(8) . ?
Al P2 2.4690(9) . ?
P1 C31 1.825(2) . ?
P1 C34 1.827(2) . ?
P2 C32 1.827(2) . ?
P2 C35 1.836(2) . ?
S1 C30 1.683(2) . ?
S2 C33 1.683(2) . ?
N1 C4 1.343(3) . ?
N1 C6 1.449(3) . ?
N2 C2 1.335(3) . ?
N2 C18 1.453(3) . ?
N3 C30 1.361(3) . ?
N3 C31 1.393(3) . ?
N3 C36 1.460(3) . ?
N4 C30 1.369(3) . ?
N4 C32 1.393(3) . ?
N4 C40 1.465(3) . ?
N5 C33 1.368(3) . ?
N5 C35 1.396(3) . ?
N5 C44 1.464(3) . ?
N6 C33 1.360(3) . ?
N6 C34 1.397(3) . ?
N6 C48 1.451(3) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(3) . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.505(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.400(3) . ?
C6 C7 1.411(3) . ?
C7 C8 1.381(3) . ?
C7 C15 1.511(3) . ?
C8 C9 1.374(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.367(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.524(4) . ?
C12 C14 1.520(4) . ?
C12 C13 1.539(4) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.513(4) . ?
C15 C16 1.519(4) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.393(4) . ?
C18 C19 1.414(3) . ?
C19 C20 1.388(4) . ?
C19 C27 1.514(4) . ?
C20 C21 1.376(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.358(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.396(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.523(4) . ?
C24 C26 1.510(4) . ?
C24 C25 1.552(4) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.520(4) . ?
C27 C28 1.524(4) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.356(3) . ?
C34 C35 1.348(3) . ?
C36 C37 1.506(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.502(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.510(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.463(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.536(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.506(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.517(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.508(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.504(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.529(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.471(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al N1 95.68(8) . . ?
N2 Al P1 116.52(6) . . ?
N1 Al P1 117.88(6) . . ?
N2 Al P2 122.08(7) . . ?
N1 Al P2 120.93(6) . . ?
P1 Al P2 85.95(3) . . ?
C31 P1 C34 94.26(10) . . ?
C31 P1 Al 86.21(7) . . ?
C34 P1 Al 86.14(7) . . ?
C32 P2 C35 93.29(10) . . ?
C32 P2 Al 86.30(7) . . ?
C35 P2 Al 86.39(8) . . ?
C4 N1 C6 119.78(18) . . ?
C4 N1 Al 124.02(15) . . ?
C6 N1 Al 116.18(14) . . ?
C2 N2 C18 121.06(17) . . ?
C2 N2 Al 124.28(15) . . ?
C18 N2 Al 114.61(13) . . ?
C30 N3 C31 110.04(18) . . ?
C30 N3 C36 124.33(19) . . ?
C31 N3 C36 125.61(19) . . ?
C30 N4 C32 109.59(19) . . ?
C30 N4 C40 123.83(19) . . ?
C32 N4 C40 126.23(19) . . ?
C33 N5 C35 109.27(19) . . ?
C33 N5 C44 123.58(19) . . ?
C35 N5 C44 126.87(19) . . ?
C33 N6 C34 110.28(19) . . ?
C33 N6 C48 124.44(19) . . ?
C34 N6 C48 125.1(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 123.0(2) . . ?
N2 C2 C1 120.9(2) . . ?
C3 C2 C1 116.2(2) . . ?
C2 C3 C4 126.9(2) . . ?
C2 C3 H3A 116.5 . . ?
C4 C3 H3A 116.5 . . ?
N1 C4 C3 122.9(2) . . ?
N1 C4 C5 120.4(2) . . ?
C3 C4 C5 116.7(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 122.0(2) . . ?
C11 C6 N1 120.1(2) . . ?
C7 C6 N1 117.8(2) . . ?
C8 C7 C6 117.2(2) . . ?
C8 C7 C15 121.0(2) . . ?
C6 C7 C15 121.7(2) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 C6 117.3(2) . . ?
C10 C11 C12 119.6(2) . . ?
C6 C11 C12 123.0(2) . . ?
C14 C12 C11 112.3(2) . . ?
C14 C12 C13 110.1(2) . . ?
C11 C12 C13 110.8(2) . . ?
C14 C12 H12A 107.8 . . ?
C11 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 C17 111.5(3) . . ?
C7 C15 C16 115.5(2) . . ?
C17 C15 C16 107.5(2) . . ?
C7 C15 H15A 107.3 . . ?
C17 C15 H15A 107.3 . . ?
C16 C15 H15A 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.8(2) . . ?
C23 C18 N2 120.6(2) . . ?
C19 C18 N2 117.4(2) . . ?
C20 C19 C18 117.1(3) . . ?
C20 C19 C27 121.0(3) . . ?
C18 C19 C27 121.8(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 121.4(3) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C18 C23 C22 117.5(3) . . ?
C18 C23 C24 122.3(2) . . ?
C22 C23 C24 120.0(3) . . ?
C26 C24 C23 114.4(2) . . ?
C26 C24 C25 110.6(2) . . ?
C23 C24 C25 108.5(2) . . ?
C26 C24 H24A 107.7 . . ?
C23 C24 H24A 107.7 . . ?
C25 C24 H24A 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 C29 114.4(3) . . ?
C19 C27 C28 110.5(3) . . ?
C29 C27 C28 108.4(3) . . ?
C19 C27 H27A 107.8 . . ?
C29 C27 H27A 107.8 . . ?
C28 C27 H27A 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 N4 105.93(18) . . ?
N3 C30 S1 127.31(18) . . ?
N4 C30 S1 126.72(18) . . ?
C32 C31 N3 107.06(19) . . ?
C32 C31 P1 123.08(16) . . ?
N3 C31 P1 129.83(17) . . ?
C31 C32 N4 107.33(19) . . ?
C31 C32 P2 122.49(17) . . ?
N4 C32 P2 130.17(17) . . ?
N6 C33 N5 105.88(18) . . ?
N6 C33 S2 126.82(19) . . ?
N5 C33 S2 127.27(19) . . ?
C35 C34 N6 106.64(19) . . ?
C35 C34 P1 123.89(16) . . ?
N6 C34 P1 129.47(17) . . ?
C34 C35 N5 107.89(19) . . ?
C34 C35 P2 121.75(16) . . ?
N5 C35 P2 130.36(17) . . ?
N3 C36 C37 113.00(19) . . ?
N3 C36 H36A 109.0 . . ?
C37 C36 H36A 109.0 . . ?
N3 C36 H36B 109.0 . . ?
C37 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 C38 111.3(2) . . ?
C36 C37 H37A 109.4 . . ?
C38 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C38 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 114.0(2) . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C40 C41 112.7(2) . . ?
N4 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
N4 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 115.6(3) . . ?
C42 C41 H41A 108.4 . . ?
C40 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C40 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 112.8(3) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45 113.5(2) . . ?
N5 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
N5 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 111.9(3) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 114.4(3) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 C49 113.2(2) . . ?
N6 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
N6 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.8 . . ?
C48 C49 C50 110.6(2) . . ?
C48 C49 H49A 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 114.2(3) . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Al N1 C4 16.5(2) . . . . ?
P1 Al N1 C4 140.53(17) . . . . ?
P2 Al N1 C4 -116.53(17) . . . . ?
N2 Al N1 C6 -162.03(16) . . . . ?
P1 Al N1 C6 -37.95(17) . . . . ?
P2 Al N1 C6 64.98(17) . . . . ?
N1 Al N2 C2 -17.2(2) . . . . ?
P1 Al N2 C2 -142.32(17) . . . . ?
P2 Al N2 C2 114.99(18) . . . . ?
N1 Al N2 C18 160.09(16) . . . . ?
P1 Al N2 C18 35.00(18) . . . . ?
P2 Al N2 C18 -67.69(17) . . . . ?
C18 N2 C2 C3 -169.0(2) . . . . ?
Al N2 C2 C3 8.1(3) . . . . ?
C18 N2 C2 C1 10.2(3) . . . . ?
Al N2 C2 C1 -172.62(19) . . . . ?
N2 C2 C3 C4 8.3(4) . . . . ?
C1 C2 C3 C4 -171.0(2) . . . . ?
C6 N1 C4 C3 171.8(2) . . . . ?
Al N1 C4 C3 -6.7(3) . . . . ?
C6 N1 C4 C5 -7.0(3) . . . . ?
Al N1 C4 C5 174.56(18) . . . . ?
C2 C3 C4 N1 -9.1(4) . . . . ?
C2 C3 C4 C5 169.7(2) . . . . ?
C4 N1 C6 C11 84.3(3) . . . . ?
Al N1 C6 C11 -97.1(2) . . . . ?
C4 N1 C6 C7 -99.4(2) . . . . ?
Al N1 C6 C7 79.2(2) . . . . ?
C11 C6 C7 C8 4.5(3) . . . . ?
N1 C6 C7 C8 -171.7(2) . . . . ?
C11 C6 C7 C15 -171.7(2) . . . . ?
N1 C6 C7 C15 12.1(3) . . . . ?
C6 C7 C8 C9 -0.3(4) . . . . ?
C15 C7 C8 C9 175.9(2) . . . . ?
C7 C8 C9 C10 -3.0(4) . . . . ?
C8 C9 C10 C11 2.3(5) . . . . ?
C9 C10 C11 C6 1.7(4) . . . . ?
C9 C10 C11 C12 -175.9(3) . . . . ?
C7 C6 C11 C10 -5.2(4) . . . . ?
N1 C6 C11 C10 170.9(2) . . . . ?
C7 C6 C11 C12 172.4(2) . . . . ?
N1 C6 C11 C12 -11.5(3) . . . . ?
C10 C11 C12 C14 -68.9(3) . . . . ?
C6 C11 C12 C14 113.6(3) . . . . ?
C10 C11 C12 C13 54.7(3) . . . . ?
C6 C11 C12 C13 -122.9(3) . . . . ?
C8 C7 C15 C17 -95.0(3) . . . . ?
C6 C7 C15 C17 81.1(3) . . . . ?
C8 C7 C15 C16 28.1(4) . . . . ?
C6 C7 C15 C16 -155.8(2) . . . . ?
C2 N2 C18 C23 -88.4(3) . . . . ?
Al N2 C18 C23 94.2(2) . . . . ?
C2 N2 C18 C19 96.8(3) . . . . ?
Al N2 C18 C19 -80.6(2) . . . . ?
C23 C18 C19 C20 -5.9(3) . . . . ?
N2 C18 C19 C20 168.80(19) . . . . ?
C23 C18 C19 C27 170.3(2) . . . . ?
N2 C18 C19 C27 -15.0(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C27 C19 C20 C21 -176.4(2) . . . . ?
C19 C20 C21 C22 5.2(4) . . . . ?
C20 C21 C22 C23 -4.4(4) . . . . ?
C19 C18 C23 C22 6.8(3) . . . . ?
N2 C18 C23 C22 -167.8(2) . . . . ?
C19 C18 C23 C24 -168.0(2) . . . . ?
N2 C18 C23 C24 17.4(3) . . . . ?
C21 C22 C23 C18 -1.6(4) . . . . ?
C21 C22 C23 C24 173.3(3) . . . . ?
C18 C23 C24 C26 -119.6(3) . . . . ?
C22 C23 C24 C26 65.8(3) . . . . ?
C18 C23 C24 C25 116.5(3) . . . . ?
C22 C23 C24 C25 -58.1(3) . . . . ?
C20 C19 C27 C29 -32.4(3) . . . . ?
C18 C19 C27 C29 151.5(2) . . . . ?
C20 C19 C27 C28 90.3(3) . . . . ?
C18 C19 C27 C28 -85.8(3) . . . . ?
C31 N3 C30 N4 -1.6(2) . . . . ?
C36 N3 C30 N4 176.79(18) . . . . ?
C31 N3 C30 S1 176.17(16) . . . . ?
C36 N3 C30 S1 -5.4(3) . . . . ?
C32 N4 C30 N3 2.2(2) . . . . ?
C40 N4 C30 N3 -171.45(19) . . . . ?
C32 N4 C30 S1 -175.66(17) . . . . ?
C40 N4 C30 S1 10.7(3) . . . . ?
C30 N3 C31 C32 0.5(2) . . . . ?
C36 N3 C31 C32 -177.91(19) . . . . ?
C30 N3 C31 P1 178.69(16) . . . . ?
C36 N3 C31 P1 0.3(3) . . . . ?
C34 P1 C31 C32 43.6(2) . . . . ?
Al P1 C31 C32 -42.24(18) . . . . ?
C34 P1 C31 N3 -134.3(2) . . . . ?
Al P1 C31 N3 139.82(19) . . . . ?
N3 C31 C32 N4 0.8(2) . . . . ?
P1 C31 C32 N4 -177.50(14) . . . . ?
N3 C31 C32 P2 -178.25(14) . . . . ?
P1 C31 C32 P2 3.4(3) . . . . ?
C30 N4 C32 C31 -1.9(2) . . . . ?
C40 N4 C32 C31 171.5(2) . . . . ?
C30 N4 C32 P2 177.10(17) . . . . ?
C40 N4 C32 P2 -9.5(3) . . . . ?
C35 P2 C32 C31 -49.2(2) . . . . ?
Al P2 C32 C31 36.95(18) . . . . ?
C35 P2 C32 N4 131.9(2) . . . . ?
Al P2 C32 N4 -141.9(2) . . . . ?
C34 N6 C33 N5 1.2(3) . . . . ?
C48 N6 C33 N5 -174.6(2) . . . . ?
C34 N6 C33 S2 -176.91(18) . . . . ?
C48 N6 C33 S2 7.3(3) . . . . ?
C35 N5 C33 N6 -2.1(2) . . . . ?
C44 N5 C33 N6 172.2(2) . . . . ?
C35 N5 C33 S2 175.99(18) . . . . ?
C44 N5 C33 S2 -9.7(3) . . . . ?
C33 N6 C34 C35 0.2(3) . . . . ?
C48 N6 C34 C35 175.9(2) . . . . ?
C33 N6 C34 P1 -179.02(18) . . . . ?
C48 N6 C34 P1 -3.3(3) . . . . ?
C31 P1 C34 C35 -44.1(2) . . . . ?
Al P1 C34 C35 41.82(19) . . . . ?
C31 P1 C34 N6 135.0(2) . . . . ?
Al P1 C34 N6 -139.1(2) . . . . ?
N6 C34 C35 N5 -1.5(2) . . . . ?
P1 C34 C35 N5 177.79(15) . . . . ?
N6 C34 C35 P2 178.00(15) . . . . ?
P1 C34 C35 P2 -2.7(3) . . . . ?
C33 N5 C35 C34 2.3(3) . . . . ?
C44 N5 C35 C34 -171.8(2) . . . . ?
C33 N5 C35 P2 -177.14(18) . . . . ?
C44 N5 C35 P2 8.8(3) . . . . ?
C32 P2 C35 C34 48.7(2) . . . . ?
Al P2 C35 C34 -37.37(19) . . . . ?
C32 P2 C35 N5 -132.0(2) . . . . ?
Al P2 C35 N5 142.0(2) . . . . ?
C30 N3 C36 C37 -89.3(3) . . . . ?
C31 N3 C36 C37 88.9(3) . . . . ?
N3 C36 C37 C38 -178.9(2) . . . . ?
C36 C37 C38 C39 -176.4(3) . . . . ?
C30 N4 C40 C41 69.8(3) . . . . ?
C32 N4 C40 C41 -102.7(3) . . . . ?
N4 C40 C41 C42 57.1(4) . . . . ?
C40 C41 C42 C43 177.7(3) . . . . ?
C33 N5 C44 C45 -68.8(3) . . . . ?
C35 N5 C44 C45 104.4(3) . . . . ?
N5 C44 C45 C46 -178.1(2) . . . . ?
C44 C45 C46 C47 -177.5(3) . . . . ?
C33 N6 C48 C49 93.0(3) . . . . ?
C34 N6 C48 C49 -82.1(3) . . . . ?
N6 C48 C49 C50 177.1(2) . . . . ?
C48 C49 C50 C51 -177.1(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A S1 0.95 2.97 3.877(2) 160.5 4_666 yes
C41 H41B S1 0.99 2.92 3.543(3) 121.5 . yes
C45 H45A S2 0.99 2.90 3.529(3) 121.9 . yes
C3 H3A S1 0.95 2.97 3.877(2) 160.5 4_666 yes
C41 H41B S1 0.99 2.92 3.543(3) 121.5 . yes
C45 H45A S2 0.99 2.90 3.529(3) 121.9 . yes

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.059


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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1900183'
loop_
_audit_author_name
_audit_author_address
'Bulat M. Gabidullin'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-04-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H77 Ga N6 P2 S2'
_chemical_formula_weight         969.96

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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   23.684(3)
_cell_length_b                   12.5765(17)
_cell_length_c                   17.783(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5296.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      23.53

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.697
_shelx_estimated_absorpt_T_min   0.792
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54651
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         31.276
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16035
_reflns_number_gt                12026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_max     0.896
_reflns_Friedel_fraction_full    0.986

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

_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+0.1665P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4645 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16035
_refine_ls_number_parameters     601
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1077
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.56425(2) 0.56524(2) 0.53125(2) 0.03474(9) Uani 1 1 d . . . . .
P1 P 0.63146(3) 0.49270(6) 0.62327(5) 0.03707(17) Uani 1 1 d . . . . .
P2 P 0.64531(4) 0.58955(7) 0.44982(5) 0.03731(17) Uani 1 1 d . . . . .
S1 S 0.77884(5) 0.84378(10) 0.63955(7) 0.0699(3) Uani 1 1 d . . . . .
S2 S 0.72010(5) 0.16462(8) 0.44199(7) 0.0611(3) Uani 1 1 d . . . . .
N1 N 0.50069(11) 0.4767(2) 0.49980(17) 0.0421(6) Uani 1 1 d . . . . .
N2 N 0.51935(11) 0.6930(2) 0.54789(17) 0.0430(7) Uani 1 1 d . . . . .
N4 N 0.71580(11) 0.7366(2) 0.53589(19) 0.0432(6) Uani 1 1 d . . . . .
N5 N 0.68744(11) 0.3732(2) 0.43017(15) 0.0403(6) Uani 1 1 d . . . . .
N6 N 0.67815(11) 0.3089(2) 0.54337(16) 0.0407(6) Uani 1 1 d . . . . .
C1 C 0.43167(18) 0.7905(4) 0.5776(3) 0.0697(13) Uani 1 1 d . . . . .
H1A H 0.391158 0.775299 0.580983 0.105 Uiso 1 1 calc R U . . .
H1B H 0.445390 0.815452 0.626538 0.105 Uiso 1 1 calc R U . . .
H1C H 0.438184 0.845503 0.539621 0.105 Uiso 1 1 calc R U . . .
C2 C 0.46305(16) 0.6900(3) 0.5557(2) 0.0496(9) Uani 1 1 d . . . . .
C3 C 0.43088(14) 0.6000(3) 0.5451(2) 0.0516(10) Uani 1 1 d . . . . .
H3A H 0.392711 0.604866 0.561180 0.062 Uiso 1 1 calc R U . . .
C4 C 0.44682(14) 0.5027(3) 0.5140(2) 0.0491(9) Uani 1 1 d . . . . .
C5 C 0.39954(17) 0.4266(3) 0.4929(3) 0.0673(12) Uani 1 1 d . . . . .
H5A H 0.363129 0.457654 0.507145 0.101 Uiso 1 1 calc R U . . .
H5B H 0.400208 0.414028 0.438531 0.101 Uiso 1 1 calc R U . . .
H5C H 0.404794 0.358998 0.519441 0.101 Uiso 1 1 calc R U . . .
C6 C 0.51533(14) 0.3768(3) 0.4634(2) 0.0446(8) Uani 1 1 d . . . . .
C7 C 0.53207(15) 0.3785(3) 0.3878(2) 0.0497(8) Uani 1 1 d . . . . .
C8 C 0.5536(2) 0.2846(4) 0.3572(3) 0.0647(11) Uani 1 1 d . . . . .
H8A H 0.565494 0.283492 0.306181 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5577(2) 0.1935(4) 0.4000(3) 0.0725(13) Uani 1 1 d . . . . .
H9A H 0.574178 0.131303 0.378960 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5384(2) 0.1920(3) 0.4722(3) 0.0630(11) Uani 1 1 d . . . . .
H10A H 0.540186 0.127502 0.499950 0.076 Uiso 1 1 calc R U . . .
C11 C 0.51635(16) 0.2820(3) 0.5062(2) 0.0505(9) Uani 1 1 d . . . . .
C12 C 0.49383(17) 0.2739(3) 0.5861(3) 0.0581(10) Uani 1 1 d . . . . .
H12A H 0.477148 0.344359 0.599785 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4469(2) 0.1903(4) 0.5915(4) 0.0852(16) Uani 1 1 d . . . . .
H13A H 0.417258 0.206713 0.554911 0.128 Uiso 1 1 calc R U . . .
H13B H 0.462638 0.119817 0.580775 0.128 Uiso 1 1 calc R U . . .
H13C H 0.430917 0.190866 0.642329 0.128 Uiso 1 1 calc R U . . .
C14 C 0.5396(2) 0.2491(4) 0.6423(3) 0.0685(11) Uani 1 1 d . . . . .
H14A H 0.523199 0.244672 0.692767 0.103 Uiso 1 1 calc R U . . .
H14B H 0.557288 0.181036 0.629427 0.103 Uiso 1 1 calc R U . . .
H14C H 0.568165 0.305519 0.641188 0.103 Uiso 1 1 calc R U . . .
C15 C 0.52599(19) 0.4770(3) 0.3386(2) 0.0611(10) Uani 1 1 d . . . . .
H15A H 0.540551 0.538545 0.368462 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4662(2) 0.5019(5) 0.3187(4) 0.0948(18) Uani 1 1 d . . . . .
H16A H 0.443350 0.504499 0.364579 0.142 Uiso 1 1 calc R U . . .
H16B H 0.464522 0.570851 0.293154 0.142 Uiso 1 1 calc R U . . .
H16C H 0.451456 0.446512 0.285206 0.142 Uiso 1 1 calc R U . . .
C17 C 0.5596(2) 0.4737(6) 0.2663(4) 0.100(2) Uani 1 1 d . . . . .
H17A H 0.599165 0.457535 0.277726 0.150 Uiso 1 1 calc R U . . .
H17B H 0.544186 0.418597 0.233242 0.150 Uiso 1 1 calc R U . . .
H17C H 0.557252 0.542936 0.241191 0.150 Uiso 1 1 calc R U . . .
C18 C 0.55021(14) 0.7931(2) 0.5444(2) 0.0440(8) Uani 1 1 d . . . . .
C19 C 0.56980(15) 0.8413(3) 0.6105(2) 0.0504(10) Uani 1 1 d . . . . .
C20 C 0.6078(2) 0.9254(3) 0.6018(3) 0.0648(13) Uani 1 1 d . . . . .
H20A H 0.622961 0.958356 0.645458 0.078 Uiso 1 1 calc R U . . .
C21 C 0.62374(19) 0.9617(3) 0.5328(4) 0.0738(13) Uani 1 1 d . . . . .
H21A H 0.651159 1.016614 0.529061 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6004(2) 0.9194(3) 0.4684(3) 0.0671(13) Uani 1 1 d . . . . .
H22A H 0.609569 0.949165 0.420811 0.081 Uiso 1 1 calc R U . . .
C23 C 0.56311(16) 0.8326(3) 0.4724(3) 0.0519(10) Uani 1 1 d . . . . .
C24 C 0.5359(2) 0.7927(4) 0.4018(3) 0.0702(12) Uani 1 1 d . . . . .
H24A H 0.523478 0.717960 0.411428 0.084 Uiso 1 1 calc R U . . .
C25 C 0.4828(3) 0.8581(6) 0.3849(4) 0.111(2) Uani 1 1 d . . . . .
H25A H 0.465161 0.831784 0.338692 0.166 Uiso 1 1 calc R U . . .
H25B H 0.456174 0.851403 0.426798 0.166 Uiso 1 1 calc R U . . .
H25C H 0.493199 0.932994 0.378451 0.166 Uiso 1 1 calc R U . . .
C26 C 0.5739(3) 0.7910(5) 0.3321(3) 0.0919(18) Uani 1 1 d . . . . .
H26A H 0.552475 0.763853 0.289005 0.138 Uiso 1 1 calc R U . . .
H26B H 0.587077 0.863211 0.321211 0.138 Uiso 1 1 calc R U . . .
H26C H 0.606439 0.744704 0.341443 0.138 Uiso 1 1 calc R U . . .
C27 C 0.54948(19) 0.8123(3) 0.6889(2) 0.0554(10) Uani 1 1 d . . . . .
H27A H 0.519395 0.757023 0.683525 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5955(2) 0.7667(4) 0.7377(3) 0.0760(13) Uani 1 1 d . . . . .
H28A H 0.580138 0.749468 0.787340 0.114 Uiso 1 1 calc R U . . .
H28B H 0.610474 0.701924 0.714295 0.114 Uiso 1 1 calc R U . . .
H28C H 0.625976 0.818906 0.743067 0.114 Uiso 1 1 calc R U . . .
C29 C 0.5229(2) 0.9099(4) 0.7267(3) 0.0779(14) Uani 1 1 d . . . . .
H29A H 0.493097 0.938588 0.694317 0.117 Uiso 1 1 calc R U . . .
H29B H 0.506736 0.889090 0.775207 0.117 Uiso 1 1 calc R U . . .
H29C H 0.551964 0.964206 0.734610 0.117 Uiso 1 1 calc R U . . .
C30 C 0.67661(14) 0.6070(3) 0.60142(17) 0.0384(7) Uani 1 1 d . . . . .
C31 C 0.68012(12) 0.6487(2) 0.5311(2) 0.0387(6) Uani 1 1 d . . . . .
C32 C 0.66503(13) 0.4525(3) 0.47494(18) 0.0369(7) Uani 1 1 d . . . . .
C33 C 0.65928(13) 0.4134(2) 0.54537(17) 0.0363(7) Uani 1 1 d . . . . .
C34 C 0.69529(14) 0.2829(3) 0.4721(2) 0.0424(7) Uani 1 1 d . . . . .
C35 C 0.73498(15) 0.7480(3) 0.6078(2) 0.0483(8) Uani 1 1 d . . . . .
N3 N 0.71088(13) 0.6675(2) 0.64836(16) 0.0457(7) Uani 1 1 d D . . . .
C36 C 0.72561(19) 0.6410(4) 0.7262(2) 0.0586(10) Uani 1 1 d D . . . .
H36A H 0.690479 0.623714 0.753759 0.070 Uiso 0.586(14) 1 calc R U P A 1
H36B H 0.742383 0.704606 0.750130 0.070 Uiso 0.586(14) 1 calc R U P A 1
H36C H 0.690626 0.629341 0.755506 0.070 Uiso 0.414(14) 1 calc R U P A 2
H36D H 0.746238 0.701262 0.749099 0.070 Uiso 0.414(14) 1 calc R U P A 2
C37 C 0.7660(10) 0.550(2) 0.7348(19) 0.099(3) Uani 0.586(14) 1 d D . P A 1
H37A H 0.772208 0.535246 0.788889 0.119 Uiso 0.586(14) 1 calc R U P A 1
H37B H 0.749777 0.485275 0.711481 0.119 Uiso 0.586(14) 1 calc R U P A 1
C38 C 0.8197(6) 0.5759(14) 0.6988(11) 0.124(6) Uani 0.586(14) 1 d D . P A 1
H38A H 0.813009 0.593351 0.645258 0.149 Uiso 0.586(14) 1 calc R U P A 1
H38B H 0.836236 0.639353 0.723341 0.149 Uiso 0.586(14) 1 calc R U P A 1
C39 C 0.8595(5) 0.4876(14) 0.7039(14) 0.198(11) Uani 0.586(14) 1 d D . P A 1
H39A H 0.894980 0.507397 0.679282 0.297 Uiso 0.586(14) 1 calc R U P A 1
H39B H 0.866661 0.471043 0.756838 0.297 Uiso 0.586(14) 1 calc R U P A 1
H39C H 0.843453 0.425080 0.678822 0.297 Uiso 0.586(14) 1 calc R U P A 1
C37A C 0.7617(16) 0.543(3) 0.730(3) 0.099(3) Uani 0.414(14) 1 d D . P A 2
H37C H 0.768343 0.530717 0.784095 0.119 Uiso 0.414(14) 1 calc R U P A 2
H37D H 0.736593 0.484188 0.713281 0.119 Uiso 0.414(14) 1 calc R U P A 2
C38A C 0.8153(10) 0.5206(17) 0.6944(9) 0.107(8) Uani 0.414(14) 1 d D . P A 2
H38C H 0.829223 0.452994 0.716129 0.129 Uiso 0.414(14) 1 calc R U P A 2
H38D H 0.841744 0.576783 0.711197 0.129 Uiso 0.414(14) 1 calc R U P A 2
C39A C 0.8221(6) 0.5115(12) 0.6111(7) 0.093(5) Uani 0.414(14) 1 d D . P A 2
H39D H 0.794994 0.459603 0.591479 0.140 Uiso 0.414(14) 1 calc R U P A 2
H39E H 0.860582 0.488079 0.599380 0.140 Uiso 0.414(14) 1 calc R U P A 2
H39F H 0.815199 0.580917 0.587789 0.140 Uiso 0.414(14) 1 calc R U P A 2
C40 C 0.73179(17) 0.8051(3) 0.4737(2) 0.0510(9) Uani 1 1 d . . . . .
H40A H 0.736721 0.878639 0.492474 0.061 Uiso 1 1 calc R U . . .
H40B H 0.700967 0.805835 0.436083 0.061 Uiso 1 1 calc R U . . .
C41 C 0.78576(17) 0.7694(3) 0.4361(2) 0.0565(9) Uani 1 1 d . . . . .
H41A H 0.781529 0.694798 0.419191 0.068 Uiso 1 1 calc R U . . .
H41B H 0.817062 0.772037 0.472909 0.068 Uiso 1 1 calc R U . . .
C42 C 0.8005(2) 0.8398(5) 0.3681(3) 0.0838(15) Uani 1 1 d . . . . .
H42A H 0.768985 0.837068 0.331598 0.101 Uiso 1 1 calc R U . . .
H42B H 0.804314 0.914365 0.385268 0.101 Uiso 1 1 calc R U . . .
C43 C 0.8530(3) 0.8082(7) 0.3296(4) 0.122(3) Uani 1 1 d . . . . .
H43A H 0.859930 0.855981 0.287088 0.183 Uiso 1 1 calc R U . . .
H43B H 0.884683 0.812407 0.364947 0.183 Uiso 1 1 calc R U . . .
H43C H 0.849320 0.735034 0.311225 0.183 Uiso 1 1 calc R U . . .
C44 C 0.70828(16) 0.3845(3) 0.35276(19) 0.0497(8) Uani 1 1 d D . . . .
H44A H 0.680085 0.423268 0.322129 0.060 Uiso 0.721(14) 1 calc R U P B 1
H44B H 0.713828 0.313315 0.330204 0.060 Uiso 0.721(14) 1 calc R U P B 1
H44C H 0.691119 0.448873 0.330276 0.060 Uiso 0.279(14) 1 calc R U P B 2
H44D H 0.695394 0.322502 0.323078 0.060 Uiso 0.279(14) 1 calc R U P B 2
C45 C 0.7640(3) 0.4451(6) 0.3526(4) 0.0535(17) Uani 0.721(14) 1 d D . P B 1
H45A H 0.776878 0.452264 0.299874 0.064 Uiso 0.721(14) 1 calc R U P B 1
H45B H 0.756967 0.517621 0.372103 0.064 Uiso 0.721(14) 1 calc R U P B 1
C46 C 0.8111(3) 0.3956(7) 0.3980(5) 0.075(3) Uani 0.721(14) 1 d D . P B 1
H46A H 0.821188 0.325732 0.376199 0.090 Uiso 0.721(14) 1 calc R U P B 1
H46B H 0.798137 0.383903 0.450290 0.090 Uiso 0.721(14) 1 calc R U P B 1
C47 C 0.8631(3) 0.4682(7) 0.3982(5) 0.127(3) Uani 1 1 d D . . . .
H47A H 0.893242 0.435002 0.427880 0.190 Uiso 0.721(14) 1 calc R U P B 1
H47B H 0.876207 0.478878 0.346511 0.190 Uiso 0.721(14) 1 calc R U P B 1
H47C H 0.853193 0.536956 0.420484 0.190 Uiso 0.721(14) 1 calc R U P B 1
H47D H 0.878116 0.524367 0.430774 0.190 Uiso 0.279(14) 1 calc R U P B 2
H47E H 0.873896 0.398566 0.418461 0.190 Uiso 0.279(14) 1 calc R U P B 2
H47F H 0.878626 0.476253 0.347466 0.190 Uiso 0.279(14) 1 calc R U P B 2
C45A C 0.7713(6) 0.3928(17) 0.3462(10) 0.058(5) Uani 0.279(14) 1 d D . P B 2
H45C H 0.780939 0.408171 0.293098 0.069 Uiso 0.279(14) 1 calc R U P B 2
H45D H 0.788007 0.323068 0.359104 0.069 Uiso 0.279(14) 1 calc R U P B 2
C46A C 0.7978(6) 0.477(2) 0.3951(17) 0.116(11) Uani 0.279(14) 1 d D . P B 2
H46C H 0.782485 0.469972 0.446716 0.139 Uiso 0.279(14) 1 calc R U P B 2
H46D H 0.787213 0.547627 0.375750 0.139 Uiso 0.279(14) 1 calc R U P B 2
C48 C 0.68695(15) 0.2380(3) 0.6076(2) 0.0488(9) Uani 1 1 d . . . . .
H48A H 0.673569 0.165760 0.594442 0.059 Uiso 1 1 calc R U . . .
H48B H 0.664178 0.263546 0.650668 0.059 Uiso 1 1 calc R U . . .
C49 C 0.74798(17) 0.2322(3) 0.6307(3) 0.0618(10) Uani 1 1 d . . . . .
H49A H 0.760468 0.302911 0.648678 0.074 Uiso 1 1 calc R U . . .
H49B H 0.771316 0.212919 0.586593 0.074 Uiso 1 1 calc R U . . .
C50 C 0.7568(2) 0.1507(4) 0.6926(3) 0.0800(14) Uani 1 1 d . . . . .
H50A H 0.734394 0.171776 0.737120 0.096 Uiso 1 1 calc R U . . .
H50B H 0.742536 0.080914 0.675149 0.096 Uiso 1 1 calc R U . . .
C51 C 0.8171(3) 0.1389(7) 0.7153(4) 0.122(3) Uani 1 1 d . . . . .
H51A H 0.820077 0.085438 0.755151 0.184 Uiso 1 1 calc R U . . .
H51B H 0.839465 0.116289 0.671750 0.184 Uiso 1 1 calc R U . . .
H51C H 0.831317 0.207214 0.733765 0.184 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N2 1.949(3) . ?
Ga1 N1 1.954(3) . ?
Ga1 P2 2.4240(9) . ?
Ga1 P1 2.4585(9) . ?
P1 C33 1.830(3) . ?
P1 C30 1.833(3) . ?
P2 C31 1.824(4) . ?
P2 C32 1.841(3) . ?
S1 C35 1.688(4) . ?
S2 C34 1.686(4) . ?
N1 C4 1.341(4) . ?
N1 C6 1.455(4) . ?
N2 C2 1.341(5) . ?
N2 C18 1.457(4) . ?
N4 C35 1.364(5) . ?
N4 C31 1.394(4) . ?
N4 C40 1.452(5) . ?
N5 C34 1.371(5) . ?
N5 C32 1.382(4) . ?
N5 C44 1.469(4) . ?
N6 C34 1.371(4) . ?
N6 C33 1.389(4) . ?
N6 C48 1.464(4) . ?
C1 C2 1.517(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.377(5) . ?
C3 C4 1.395(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.520(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.403(5) . ?
C6 C11 1.414(5) . ?
C7 C8 1.397(6) . ?
C7 C15 1.523(6) . ?
C8 C9 1.379(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.363(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.521(6) . ?
C12 C14 1.507(6) . ?
C12 C13 1.533(6) . ?
C12 H12A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.493(7) . ?
C15 C17 1.512(8) . ?
C15 H15A 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.401(6) . ?
C18 C23 1.407(6) . ?
C19 C20 1.397(5) . ?
C19 C27 1.519(6) . ?
C20 C21 1.363(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.379(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.406(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.499(7) . ?
C24 C25 1.531(7) . ?
C24 C26 1.532(7) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.508(7) . ?
C27 C29 1.534(6) . ?
C27 H27A 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.358(5) . ?
C30 N3 1.391(4) . ?
C32 C33 1.352(5) . ?
C35 N3 1.368(5) . ?
N3 C36 1.466(5) . ?
C36 C37 1.499(12) . ?
C36 C37A 1.504(15) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 C38 1.462(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.459(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A C38A 1.445(15) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.494(17) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40 C41 1.511(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.539(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.474(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45A 1.500(13) . ?
C44 C45 1.523(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C45 C46 1.512(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.534(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C46A 1.553(16) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 H47D 0.9800 . ?
C47 H47E 0.9800 . ?
C47 H47F 0.9800 . ?
C45A C46A 1.504(16) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C48 C49 1.504(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.519(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.490(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 N1 95.32(11) . . ?
N2 Ga1 P2 114.77(9) . . ?
N1 Ga1 P2 120.73(9) . . ?
N2 Ga1 P1 123.92(9) . . ?
N1 Ga1 P1 118.55(9) . . ?
P2 Ga1 P1 86.08(3) . . ?
C33 P1 C30 93.26(14) . . ?
C33 P1 Ga1 86.07(10) . . ?
C30 P1 Ga1 86.88(11) . . ?
C31 P2 C32 94.30(14) . . ?
C31 P2 Ga1 86.32(10) . . ?
C32 P2 Ga1 86.44(11) . . ?
C4 N1 C6 121.4(3) . . ?
C4 N1 Ga1 122.7(2) . . ?
C6 N1 Ga1 115.8(2) . . ?
C2 N2 C18 121.8(3) . . ?
C2 N2 Ga1 122.4(2) . . ?
C18 N2 Ga1 115.6(2) . . ?
C35 N4 C31 110.0(3) . . ?
C35 N4 C40 124.4(3) . . ?
C31 N4 C40 125.6(3) . . ?
C34 N5 C32 109.7(3) . . ?
C34 N5 C44 122.9(3) . . ?
C32 N5 C44 126.8(3) . . ?
C34 N6 C33 110.2(3) . . ?
C34 N6 C48 122.3(3) . . ?
C33 N6 C48 127.0(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 C3 124.0(3) . . ?
N2 C2 C1 119.4(3) . . ?
C3 C2 C1 116.6(3) . . ?
C2 C3 C4 128.7(3) . . ?
C2 C3 H3A 115.6 . . ?
C4 C3 H3A 115.6 . . ?
N1 C4 C3 123.1(3) . . ?
N1 C4 C5 120.1(3) . . ?
C3 C4 C5 116.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.6(3) . . ?
C7 C6 N1 118.7(3) . . ?
C11 C6 N1 119.5(3) . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 C15 119.9(4) . . ?
C6 C7 C15 122.5(4) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.5(4) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10A 119.1 . . ?
C11 C10 H10A 119.1 . . ?
C10 C11 C6 117.4(4) . . ?
C10 C11 C12 119.0(4) . . ?
C6 C11 C12 123.6(3) . . ?
C14 C12 C11 112.4(3) . . ?
C14 C12 C13 109.7(4) . . ?
C11 C12 C13 111.0(4) . . ?
C14 C12 H12A 107.8 . . ?
C11 C12 H12A 107.8 . . ?
C13 C12 H12A 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 107.7(4) . . ?
C16 C15 C7 113.3(4) . . ?
C17 C15 C7 114.6(4) . . ?
C16 C15 H15A 106.9 . . ?
C17 C15 H15A 106.9 . . ?
C7 C15 H15A 106.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.6(3) . . ?
C19 C18 N2 120.3(3) . . ?
C23 C18 N2 116.9(3) . . ?
C20 C19 C18 116.6(4) . . ?
C20 C19 C27 119.1(4) . . ?
C18 C19 C27 124.1(3) . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20A 118.9 . . ?
C19 C20 H20A 118.9 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 117.2(4) . . ?
C22 C23 C24 119.1(4) . . ?
C18 C23 C24 123.4(4) . . ?
C23 C24 C25 109.7(4) . . ?
C23 C24 C26 115.5(5) . . ?
C25 C24 C26 109.3(4) . . ?
C23 C24 H24A 107.3 . . ?
C25 C24 H24A 107.3 . . ?
C26 C24 H24A 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C19 113.0(4) . . ?
C28 C27 C29 110.4(4) . . ?
C19 C27 C29 109.9(4) . . ?
C28 C27 H27A 107.8 . . ?
C19 C27 H27A 107.8 . . ?
C29 C27 H27A 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N3 107.8(3) . . ?
C31 C30 P1 122.3(2) . . ?
N3 C30 P1 130.0(2) . . ?
C30 C31 N4 106.7(3) . . ?
C30 C31 P2 123.0(2) . . ?
N4 C31 P2 130.2(3) . . ?
C33 C32 N5 108.0(3) . . ?
C33 C32 P2 122.7(2) . . ?
N5 C32 P2 129.3(2) . . ?
C32 C33 N6 106.8(3) . . ?
C32 C33 P1 122.6(2) . . ?
N6 C33 P1 130.6(2) . . ?
N6 C34 N5 105.4(3) . . ?
N6 C34 S2 127.4(3) . . ?
N5 C34 S2 127.3(3) . . ?
N4 C35 N3 106.1(3) . . ?
N4 C35 S1 126.4(3) . . ?
N3 C35 S1 127.5(3) . . ?
C35 N3 C30 109.4(3) . . ?
C35 N3 C36 124.6(3) . . ?
C30 N3 C36 125.5(3) . . ?
N3 C36 C37 115.0(14) . . ?
N3 C36 C37A 111(2) . . ?
N3 C36 H36A 108.5 . . ?
C37 C36 H36A 108.5 . . ?
N3 C36 H36B 108.5 . . ?
C37 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
N3 C36 H36C 109.4 . . ?
C37A C36 H36C 109.4 . . ?
N3 C36 H36D 109.4 . . ?
C37A C36 H36D 109.4 . . ?
H36C C36 H36D 108.0 . . ?
C38 C37 C36 109.8(13) . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 111.4(12) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38A C37A C36 129.7(19) . . ?
C38A C37A H37C 104.9 . . ?
C36 C37A H37C 104.9 . . ?
C38A C37A H37D 104.9 . . ?
C36 C37A H37D 104.9 . . ?
H37C C37A H37D 105.8 . . ?
C37A C38A C39A 123(3) . . ?
C37A C38A H38C 106.6 . . ?
C39A C38A H38C 106.6 . . ?
C37A C38A H38D 106.6 . . ?
C39A C38A H38D 106.6 . . ?
H38C C38A H38D 106.6 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
N4 C40 C41 112.4(3) . . ?
N4 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
N4 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 C42 111.6(4) . . ?
C40 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
C40 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 113.6(5) . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C41 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N5 C44 C45A 114.5(7) . . ?
N5 C44 C45 110.0(4) . . ?
N5 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
N5 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
N5 C44 H44C 108.6 . . ?
C45A C44 H44C 108.6 . . ?
N5 C44 H44D 108.6 . . ?
C45A C44 H44D 108.6 . . ?
H44C C44 H44D 107.6 . . ?
C46 C45 C44 115.6(5) . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 C47 110.5(6) . . ?
C45 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46A C47 H47D 109.5 . . ?
C46A C47 H47E 109.5 . . ?
H47D C47 H47E 109.5 . . ?
C46A C47 H47F 109.5 . . ?
H47D C47 H47F 109.5 . . ?
H47E C47 H47F 109.5 . . ?
C44 C45A C46A 114.8(12) . . ?
C44 C45A H45C 108.6 . . ?
C46A C45A H45C 108.6 . . ?
C44 C45A H45D 108.6 . . ?
C46A C45A H45D 108.6 . . ?
H45C C45A H45D 107.6 . . ?
C45A C46A C47 112.9(13) . . ?
C45A C46A H46C 109.0 . . ?
C47 C46A H46C 109.0 . . ?
C45A C46A H46D 109.0 . . ?
C47 C46A H46D 109.0 . . ?
H46C C46A H46D 107.8 . . ?
N6 C48 C49 112.3(3) . . ?
N6 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
N6 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 C50 111.3(4) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 113.3(5) . . ?
C51 C50 H50A 108.9 . . ?
C49 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
C49 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N2 C2 C3 167.2(4) . . . . ?
Ga1 N2 C2 C3 -7.0(5) . . . . ?
C18 N2 C2 C1 -13.0(5) . . . . ?
Ga1 N2 C2 C1 172.8(3) . . . . ?
N2 C2 C3 C4 -11.1(7) . . . . ?
C1 C2 C3 C4 169.1(4) . . . . ?
C6 N1 C4 C3 -176.5(4) . . . . ?
Ga1 N1 C4 C3 7.2(5) . . . . ?
C6 N1 C4 C5 0.7(5) . . . . ?
Ga1 N1 C4 C5 -175.7(3) . . . . ?
C2 C3 C4 N1 11.0(7) . . . . ?
C2 C3 C4 C5 -166.2(4) . . . . ?
C4 N1 C6 C7 105.2(4) . . . . ?
Ga1 N1 C6 C7 -78.2(3) . . . . ?
C4 N1 C6 C11 -79.4(4) . . . . ?
Ga1 N1 C6 C11 97.2(3) . . . . ?
C11 C6 C7 C8 -4.3(5) . . . . ?
N1 C6 C7 C8 171.0(3) . . . . ?
C11 C6 C7 C15 174.0(3) . . . . ?
N1 C6 C7 C15 -10.7(5) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C15 C7 C8 C9 -177.9(4) . . . . ?
C7 C8 C9 C10 3.1(7) . . . . ?
C8 C9 C10 C11 -2.8(7) . . . . ?
C9 C10 C11 C6 -1.0(6) . . . . ?
C9 C10 C11 C12 178.1(4) . . . . ?
C7 C6 C11 C10 4.6(5) . . . . ?
N1 C6 C11 C10 -170.7(3) . . . . ?
C7 C6 C11 C12 -174.4(3) . . . . ?
N1 C6 C11 C12 10.3(5) . . . . ?
C10 C11 C12 C14 65.4(5) . . . . ?
C6 C11 C12 C14 -115.6(4) . . . . ?
C10 C11 C12 C13 -57.9(5) . . . . ?
C6 C11 C12 C13 121.1(4) . . . . ?
C8 C7 C15 C16 107.0(5) . . . . ?
C6 C7 C15 C16 -71.2(5) . . . . ?
C8 C7 C15 C17 -17.1(6) . . . . ?
C6 C7 C15 C17 164.7(4) . . . . ?
C2 N2 C18 C19 89.2(4) . . . . ?
Ga1 N2 C18 C19 -96.3(3) . . . . ?
C2 N2 C18 C23 -96.1(4) . . . . ?
Ga1 N2 C18 C23 78.4(3) . . . . ?
C23 C18 C19 C20 -6.2(5) . . . . ?
N2 C18 C19 C20 168.3(3) . . . . ?
C23 C18 C19 C27 169.8(4) . . . . ?
N2 C18 C19 C27 -15.8(5) . . . . ?
C18 C19 C20 C21 2.2(6) . . . . ?
C27 C19 C20 C21 -174.0(4) . . . . ?
C19 C20 C21 C22 3.3(6) . . . . ?
C20 C21 C22 C23 -5.0(6) . . . . ?
C21 C22 C23 C18 1.2(6) . . . . ?
C21 C22 C23 C24 176.4(4) . . . . ?
C19 C18 C23 C22 4.5(5) . . . . ?
N2 C18 C23 C22 -170.1(3) . . . . ?
C19 C18 C23 C24 -170.5(4) . . . . ?
N2 C18 C23 C24 14.9(5) . . . . ?
C22 C23 C24 C25 -84.7(6) . . . . ?
C18 C23 C24 C25 90.3(5) . . . . ?
C22 C23 C24 C26 39.4(6) . . . . ?
C18 C23 C24 C26 -145.6(4) . . . . ?
C20 C19 C27 C28 -67.8(5) . . . . ?
C18 C19 C27 C28 116.4(4) . . . . ?
C20 C19 C27 C29 56.0(5) . . . . ?
C18 C19 C27 C29 -119.8(4) . . . . ?
C33 P1 C30 C31 50.4(3) . . . . ?
Ga1 P1 C30 C31 -35.5(3) . . . . ?
C33 P1 C30 N3 -131.4(3) . . . . ?
Ga1 P1 C30 N3 142.7(3) . . . . ?
N3 C30 C31 N4 -1.3(4) . . . . ?
P1 C30 C31 N4 177.3(2) . . . . ?
N3 C30 C31 P2 176.1(2) . . . . ?
P1 C30 C31 P2 -5.3(4) . . . . ?
C35 N4 C31 C30 1.1(4) . . . . ?
C40 N4 C31 C30 179.6(3) . . . . ?
C35 N4 C31 P2 -176.0(3) . . . . ?
C40 N4 C31 P2 2.5(5) . . . . ?
C32 P2 C31 C30 -43.1(3) . . . . ?
Ga1 P2 C31 C30 43.0(3) . . . . ?
C32 P2 C31 N4 133.7(3) . . . . ?
Ga1 P2 C31 N4 -140.2(3) . . . . ?
C34 N5 C32 C33 0.8(4) . . . . ?
C44 N5 C32 C33 -170.6(3) . . . . ?
C34 N5 C32 P2 -179.6(3) . . . . ?
C44 N5 C32 P2 9.1(5) . . . . ?
C31 P2 C32 C33 46.2(3) . . . . ?
Ga1 P2 C32 C33 -39.8(3) . . . . ?
C31 P2 C32 N5 -133.4(3) . . . . ?
Ga1 P2 C32 N5 140.6(3) . . . . ?
N5 C32 C33 N6 -0.3(4) . . . . ?
P2 C32 C33 N6 -180.0(2) . . . . ?
N5 C32 C33 P1 179.5(2) . . . . ?
P2 C32 C33 P1 -0.2(4) . . . . ?
C34 N6 C33 C32 -0.3(4) . . . . ?
C48 N6 C33 C32 171.6(3) . . . . ?
C34 N6 C33 P1 179.9(3) . . . . ?
C48 N6 C33 P1 -8.2(5) . . . . ?
C30 P1 C33 C32 -47.2(3) . . . . ?
Ga1 P1 C33 C32 39.4(3) . . . . ?
C30 P1 C33 N6 132.5(3) . . . . ?
Ga1 P1 C33 N6 -140.8(3) . . . . ?
C33 N6 C34 N5 0.7(4) . . . . ?
C48 N6 C34 N5 -171.6(3) . . . . ?
C33 N6 C34 S2 -178.7(3) . . . . ?
C48 N6 C34 S2 9.0(5) . . . . ?
C32 N5 C34 N6 -0.9(4) . . . . ?
C44 N5 C34 N6 170.8(3) . . . . ?
C32 N5 C34 S2 178.5(3) . . . . ?
C44 N5 C34 S2 -9.8(5) . . . . ?
C31 N4 C35 N3 -0.5(4) . . . . ?
C40 N4 C35 N3 -179.0(3) . . . . ?
C31 N4 C35 S1 -179.6(3) . . . . ?
C40 N4 C35 S1 1.8(5) . . . . ?
N4 C35 N3 C30 -0.3(4) . . . . ?
S1 C35 N3 C30 178.8(3) . . . . ?
N4 C35 N3 C36 171.6(3) . . . . ?
S1 C35 N3 C36 -9.3(6) . . . . ?
C31 C30 N3 C35 1.0(4) . . . . ?
P1 C30 N3 C35 -177.4(3) . . . . ?
C31 C30 N3 C36 -170.8(3) . . . . ?
P1 C30 N3 C36 10.8(5) . . . . ?
C35 N3 C36 C37 -98.7(15) . . . . ?
C30 N3 C36 C37 71.8(15) . . . . ?
C35 N3 C36 C37A -104(2) . . . . ?
C30 N3 C36 C37A 66(2) . . . . ?
N3 C36 C37 C38 62(3) . . . . ?
C36 C37 C38 C39 -178(2) . . . . ?
N3 C36 C37A C38A 57(6) . . . . ?
C36 C37A C38A C39A -66(7) . . . . ?
C35 N4 C40 C41 86.2(4) . . . . ?
C31 N4 C40 C41 -92.1(4) . . . . ?
N4 C40 C41 C42 177.4(4) . . . . ?
C40 C41 C42 C43 179.8(5) . . . . ?
C34 N5 C44 C45A -70.1(10) . . . . ?
C32 N5 C44 C45A 100.2(9) . . . . ?
C34 N5 C44 C45 -98.2(5) . . . . ?
C32 N5 C44 C45 72.1(5) . . . . ?
N5 C44 C45 C46 58.7(8) . . . . ?
C44 C45 C46 C47 -175.6(6) . . . . ?
N5 C44 C45A C46A -52(2) . . . . ?
C44 C45A C46A C47 169.0(16) . . . . ?
C34 N6 C48 C49 71.6(4) . . . . ?
C33 N6 C48 C49 -99.3(4) . . . . ?
N6 C48 C49 C50 -174.7(4) . . . . ?
C48 C49 C50 C51 177.7(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C36 H36D^b S1 0.99 2.76 3.236(4) 110.2 . yes
C45A^b H45D^b S2 0.99 2.95 3.55(2) 119.7 . yes
C49 H49B S2 0.99 2.91 3.525(5) 121.3 . yes

_refine_diff_density_max         0.736
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.050


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: ether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
