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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_ol440_0m
_database_code_depnum_ccdc_archive 'CCDC 1537133'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H62 Cl Ga2 N2 P'
_chemical_formula_sum            'C37 H62 Cl Ga2 N2 P'
_chemical_formula_weight         740.74
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7012(6)
_cell_length_b                   9.8809(4)
_cell_length_c                   23.0792(12)
_cell_angle_alpha                84.726(2)
_cell_angle_beta                 83.754(2)
_cell_angle_gamma                61.541(2)
_cell_volume                     1931.38(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.122
_cell_measurement_theta_min      2.347
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.532
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1219 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.8535.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81566
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.939
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9701
_reflns_number_total             11774
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         11774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.028
_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)+(0.0190P)²+1.4860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C8(H8), C15(H15)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C36(H36A,H36B,
 H36C), C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C33(H33A,
 H33B,H33C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ga2 Ga 0.55348(2) 0.39799(2) 0.17036(2) 0.00923(4) Uani 1 1 d . . . . .
Ga1 Ga 0.57796(2) 0.39238(2) 0.32962(2) 0.00914(4) Uani 1 1 d . . . . .
Cl1 Cl 0.67700(4) 0.20846(4) 0.25103(2) 0.01181(7) Uani 1 1 d . . . . .
P1 P 0.49126(5) 0.57099(4) 0.24668(2) 0.01283(8) Uani 1 1 d . . . . .
N1 N 0.35086(13) 0.85503(13) 0.18926(5) 0.0098(2) Uani 1 1 d . . . . .
N2 N 0.23916(14) 0.85652(13) 0.27833(5) 0.0111(2) Uani 1 1 d . . . . .
C1 C 0.35322(16) 0.76634(16) 0.23911(6) 0.0085(2) Uani 1 1 d . . . . .
C30 C 0.36515(17) 0.37858(16) 0.15137(6) 0.0117(3) Uani 1 1 d . . . . .
C14 C 0.05039(17) 0.77627(17) 0.32417(6) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.17027(16) 0.81350(16) 0.33022(6) 0.0114(3) Uani 1 1 d . . . . .
C34 C 0.73927(17) 0.34924(17) 0.11214(6) 0.0124(3) Uani 1 1 d . . . . .
C4 C 0.48754(16) 0.84060(16) 0.15344(6) 0.0103(3) Uani 1 1 d . . . . .
C26 C 0.77645(17) 0.38538(17) 0.35298(6) 0.0136(3) Uani 1 1 d . . . . .
C31 C 0.25026(18) 0.53264(18) 0.12278(7) 0.0174(3) Uani 1 1 d . . . . .
H31A H 0.2258 0.6164 0.1483 0.026 Uiso 1 1 calc GR . . . .
H31B H 0.1533 0.5299 0.1165 0.026 Uiso 1 1 calc GR . . . .
H31C H 0.2983 0.5500 0.0852 0.026 Uiso 1 1 calc GR . . . .
C17 C 0.11780(19) 0.81551(19) 0.43405(7) 0.0196(3) Uani 1 1 d . . . . .
H17 H 0.1411 0.8276 0.4716 0.024 Uiso 1 1 calc R . . . .
C28 C 0.87471(17) 0.40817(18) 0.30016(7) 0.0163(3) Uani 1 1 d . . . . .
H28A H 0.9026 0.3280 0.2725 0.024 Uiso 1 1 calc GR . . . .
H28B H 0.9708 0.4014 0.3131 0.024 Uiso 1 1 calc GR . . . .
H28C H 0.8136 0.5097 0.2811 0.024 Uiso 1 1 calc GR . . . .
C6 C 0.74006(17) 0.83273(17) 0.14247(7) 0.0145(3) Uani 1 1 d . . . . .
H6 H 0.8266 0.8301 0.1592 0.017 Uiso 1 1 calc R . . . .
C9 C 0.48606(17) 0.84143(16) 0.09282(6) 0.0132(3) Uani 1 1 d . . . . .
C22 C 0.45373(18) 0.31572(17) 0.38620(6) 0.0140(3) Uani 1 1 d . . . . .
C27 C 0.7346(2) 0.5123(2) 0.39530(7) 0.0235(4) Uani 1 1 d . . . . .
H27A H 0.6739 0.6133 0.3758 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.8313 0.5053 0.4077 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.6717 0.4996 0.4295 0.035 Uiso 1 1 calc GR . . . .
C3 C 0.15765(17) 1.01910(17) 0.25678(7) 0.0160(3) Uani 1 1 d . . . . .
H3A H 0.1918 1.0830 0.2757 0.019 Uiso 1 1 calc R . . . .
H3B H 0.0421 1.0627 0.2635 0.019 Uiso 1 1 calc R . . . .
C5 C 0.61046(17) 0.84518(16) 0.17886(6) 0.0118(3) Uani 1 1 d . . . . .
C36 C 0.85475(19) 0.3963(2) 0.13253(7) 0.0197(3) Uani 1 1 d . . . . .
H36A H 0.8009 0.5074 0.1382 0.030 Uiso 1 1 calc GR . . . .
H36B H 0.9429 0.3712 0.1030 0.030 Uiso 1 1 calc GR . . . .
H36C H 0.8943 0.3405 0.1694 0.030 Uiso 1 1 calc GR . . . .
C19 C 0.01114(19) 0.7600(2) 0.26477(7) 0.0190(3) Uani 1 1 d . . . . .
H19A H -0.0461 0.8624 0.2457 0.028 Uiso 1 1 calc GR . . . .
H19B H -0.0544 0.7085 0.2688 0.028 Uiso 1 1 calc GR . . . .
H19C H 0.1084 0.6987 0.2411 0.028 Uiso 1 1 calc GR . . . .
C10 C 0.60141(17) 0.87096(17) 0.24285(6) 0.0137(3) Uani 1 1 d . . . . .
H10A H 0.4933 0.9443 0.2557 0.021 Uiso 1 1 calc GR . . . .
H10B H 0.6721 0.9125 0.2491 0.021 Uiso 1 1 calc GR . . . .
H10C H 0.6329 0.7729 0.2653 0.021 Uiso 1 1 calc GR . . . .
C7 C 0.74652(18) 0.82403(17) 0.08216(7) 0.0158(3) Uani 1 1 d . . . . .
C35 C 0.82372(18) 0.17548(17) 0.10318(7) 0.0172(3) Uani 1 1 d . . . . .
H35A H 0.8600 0.1195 0.1404 0.026 Uiso 1 1 calc GR . . . .
H35B H 0.9141 0.1500 0.0747 0.026 Uiso 1 1 calc GR . . . .
H35C H 0.7510 0.1459 0.0888 0.026 Uiso 1 1 calc GR . . . .
C33 C 0.41131(18) 0.25196(18) 0.10852(7) 0.0172(3) Uani 1 1 d . . . . .
H33A H 0.4611 0.2749 0.0724 0.026 Uiso 1 1 calc GR . . . .
H33B H 0.3171 0.2473 0.0997 0.026 Uiso 1 1 calc GR . . . .
H33C H 0.4853 0.1526 0.1260 0.026 Uiso 1 1 calc GR . . . .
C32 C 0.28280(18) 0.34521(18) 0.20688(7) 0.0164(3) Uani 1 1 d . . . . .
H32A H 0.3521 0.2429 0.2236 0.025 Uiso 1 1 calc GR . . . .
H32B H 0.1853 0.3482 0.1974 0.025 Uiso 1 1 calc GR . . . .
H32C H 0.2582 0.4231 0.2352 0.025 Uiso 1 1 calc GR . . . .
C8 C 0.61678(18) 0.83328(17) 0.05805(6) 0.0161(3) Uani 1 1 d . . . . .
H8 H 0.6171 0.8341 0.0168 0.019 Uiso 1 1 calc R . . . .
C15 C -0.03439(18) 0.75951(18) 0.37462(7) 0.0178(3) Uani 1 1 d . . . . .
H15 H -0.1158 0.7337 0.3713 0.021 Uiso 1 1 calc R . . . .
C2 C 0.20945(17) 1.00739(17) 0.19179(7) 0.0152(3) Uani 1 1 d . . . . .
H2A H 0.1270 1.0117 0.1687 0.018 Uiso 1 1 calc R . . . .
H2B H 0.2351 1.0908 0.1773 0.018 Uiso 1 1 calc R . . . .
C18 C 0.20572(17) 0.83432(17) 0.38475(7) 0.0149(3) Uani 1 1 d . . . . .
C37 C 0.68059(19) 0.43428(18) 0.05337(6) 0.0178(3) Uani 1 1 d . . . . .
H37A H 0.6056 0.4054 0.0405 0.027 Uiso 1 1 calc GR . . . .
H37B H 0.7700 0.4058 0.0242 0.027 Uiso 1 1 calc GR . . . .
H37C H 0.6288 0.5458 0.0581 0.027 Uiso 1 1 calc GR . . . .
C24 C 0.5478(2) 0.14007(19) 0.39506(8) 0.0231(4) Uani 1 1 d . . . . .
H24A H 0.5616 0.0920 0.3581 0.035 Uiso 1 1 calc GR . . . .
H24B H 0.4908 0.1035 0.4245 0.035 Uiso 1 1 calc GR . . . .
H24C H 0.6510 0.1125 0.4082 0.035 Uiso 1 1 calc GR . . . .
C25 C 0.2939(2) 0.3546(2) 0.36562(7) 0.0243(4) Uani 1 1 d . . . . .
H25A H 0.2332 0.4662 0.3583 0.036 Uiso 1 1 calc GR . . . .
H25B H 0.2367 0.3203 0.3958 0.036 Uiso 1 1 calc GR . . . .
H25C H 0.3094 0.3022 0.3296 0.036 Uiso 1 1 calc GR . . . .
C16 C -0.00286(19) 0.77959(19) 0.42956(7) 0.0199(3) Uani 1 1 d . . . . .
C29 C 0.87524(19) 0.22788(19) 0.38336(7) 0.0203(3) Uani 1 1 d . . . . .
H29A H 0.8198 0.2188 0.4204 0.030 Uiso 1 1 calc GR . . . .
H29B H 0.9771 0.2183 0.3908 0.030 Uiso 1 1 calc GR . . . .
H29C H 0.8919 0.1459 0.3582 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.89097(19) 0.8055(2) 0.04394(7) 0.0249(4) Uani 1 1 d . . . . .
H11A H 0.8593 0.8819 0.0112 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.9461 0.7017 0.0290 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.9611 0.8211 0.0669 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.34553(19) 0.85517(19) 0.06530(7) 0.0192(3) Uani 1 1 d . . . . .
H12A H 0.3104 0.7848 0.0862 0.029 Uiso 1 1 calc GR . . . .
H12B H 0.3747 0.8284 0.0243 0.029 Uiso 1 1 calc GR . . . .
H12C H 0.2602 0.9612 0.0675 0.029 Uiso 1 1 calc GR . . . .
C21 C 0.3290(2) 0.8832(2) 0.39051(7) 0.0235(4) Uani 1 1 d . . . . .
H21A H 0.4169 0.8331 0.3613 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.3671 0.8531 0.4297 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.2830 0.9953 0.3843 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.4291(2) 0.3887(2) 0.44492(7) 0.0254(4) Uani 1 1 d . . . . .
H23A H 0.5315 0.3611 0.4589 0.038 Uiso 1 1 calc GR . . . .
H23B H 0.3717 0.3506 0.4734 0.038 Uiso 1 1 calc GR . . . .
H23C H 0.3685 0.5010 0.4399 0.038 Uiso 1 1 calc GR . . . .
C20 C -0.0983(2) 0.7622(2) 0.48345(8) 0.0330(4) Uani 1 1 d . . . . .
H20A H -0.0392 0.6599 0.5023 0.050 Uiso 1 1 calc GR . . . .
H20B H -0.1981 0.7739 0.4722 0.050 Uiso 1 1 calc GR . . . .
H20C H -0.1193 0.8414 0.5107 0.050 Uiso 1 1 calc GR . . . .


_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
Ga2 Cl1 2.4729(4) . ?
Ga2 P1 2.3934(4) . ?
Ga2 C30 2.0224(14) . ?
Ga2 C34 2.0125(14) . ?
Ga1 Cl1 2.4655(4) . ?
Ga1 P1 2.4084(4) . ?
Ga1 C26 2.0237(15) . ?
Ga1 C22 2.0193(14) . ?
P1 C1 1.7536(14) . ?
N1 C1 1.3759(17) . ?
N1 C4 1.4370(18) . ?
N1 C2 1.4772(18) . ?
N2 C1 1.3522(18) . ?
N2 C13 1.4368(18) . ?
N2 C3 1.4769(18) . ?
C30 C31 1.534(2) . ?
C30 C33 1.530(2) . ?
C30 C32 1.529(2) . ?
C14 C13 1.400(2) . ?
C14 C19 1.504(2) . ?
C14 C15 1.395(2) . ?
C13 C18 1.398(2) . ?
C34 C36 1.531(2) . ?
C34 C35 1.533(2) . ?
C34 C37 1.540(2) . ?
C4 C9 1.4001(19) . ?
C4 C5 1.406(2) . ?
C26 C28 1.532(2) . ?
C26 C27 1.532(2) . ?
C26 C29 1.535(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.399(2) . ?
C17 C16 1.391(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.394(2) . ?
C6 C7 1.395(2) . ?
C9 C8 1.397(2) . ?
C9 C12 1.509(2) . ?
C22 C24 1.534(2) . ?
C22 C25 1.528(2) . ?
C22 C23 1.536(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.526(2) . ?
C5 C10 1.508(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 C8 1.391(2) . ?
C7 C11 1.514(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C18 C21 1.509(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16 C20 1.515(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
P1 Ga2 Cl1 80.598(13) . . ?
C30 Ga2 Cl1 107.57(4) . . ?
C30 Ga2 P1 112.49(4) . . ?
C34 Ga2 Cl1 101.41(4) . . ?
C34 Ga2 P1 121.64(4) . . ?
C34 Ga2 C30 121.61(6) . . ?
P1 Ga1 Cl1 80.455(13) . . ?
C26 Ga1 Cl1 102.78(4) . . ?
C26 Ga1 P1 107.64(4) . . ?
C22 Ga1 Cl1 103.60(4) . . ?
C22 Ga1 P1 128.93(4) . . ?
C22 Ga1 C26 120.32(6) . . ?
Ga1 Cl1 Ga2 97.146(13) . . ?
Ga2 P1 Ga1 100.909(15) . . ?
C1 P1 Ga2 121.51(5) . . ?
C1 P1 Ga1 133.26(5) . . ?
C1 N1 C4 125.05(11) . . ?
C1 N1 C2 110.49(11) . . ?
C4 N1 C2 118.74(11) . . ?
C1 N2 C13 129.58(12) . . ?
C1 N2 C3 112.00(11) . . ?
C13 N2 C3 117.26(11) . . ?
N1 C1 P1 122.40(10) . . ?
N2 C1 P1 129.01(10) . . ?
N2 C1 N1 108.56(12) . . ?
C31 C30 Ga2 107.72(10) . . ?
C33 C30 Ga2 111.75(10) . . ?
C33 C30 C31 108.28(12) . . ?
C32 C30 Ga2 110.75(10) . . ?
C32 C30 C31 108.90(12) . . ?
C32 C30 C33 109.35(12) . . ?
C13 C14 C19 120.74(13) . . ?
C15 C14 C13 118.07(14) . . ?
C15 C14 C19 121.15(14) . . ?
C14 C13 N2 117.95(13) . . ?
C18 C13 N2 119.26(13) . . ?
C18 C13 C14 121.94(13) . . ?
C36 C34 Ga2 112.03(10) . . ?
C36 C34 C35 109.40(12) . . ?
C36 C34 C37 109.28(13) . . ?
C35 C34 Ga2 108.52(10) . . ?
C35 C34 C37 108.38(12) . . ?
C37 C34 Ga2 109.16(10) . . ?
C9 C4 N1 118.49(13) . . ?
C9 C4 C5 121.24(13) . . ?
C5 C4 N1 119.79(12) . . ?
C28 C26 Ga1 111.93(10) . . ?
C28 C26 C29 108.89(12) . . ?
C27 C26 Ga1 109.98(10) . . ?
C27 C26 C28 108.24(13) . . ?
C27 C26 C29 109.13(13) . . ?
C29 C26 Ga1 108.64(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.73(15) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C6 H6 119.0 . . ?
C5 C6 C7 121.95(14) . . ?
C7 C6 H6 119.0 . . ?
C4 C9 C12 121.18(13) . . ?
C8 C9 C4 118.30(14) . . ?
C8 C9 C12 120.50(13) . . ?
C24 C22 Ga1 109.42(10) . . ?
C24 C22 C23 108.70(13) . . ?
C25 C22 Ga1 113.23(10) . . ?
C25 C22 C24 108.08(13) . . ?
C25 C22 C23 109.23(14) . . ?
C23 C22 Ga1 108.10(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
N2 C3 C2 102.22(11) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C4 C5 C10 121.95(13) . . ?
C6 C5 C4 117.99(13) . . ?
C6 C5 C10 119.99(13) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 C11 120.76(15) . . ?
C8 C7 C6 118.35(13) . . ?
C8 C7 C11 120.89(14) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.76(14) . . ?
C7 C8 H8 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.67(15) . . ?
C16 C15 H15 119.2 . . ?
N1 C2 C3 102.71(11) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C13 C18 C17 117.80(14) . . ?
C13 C18 C21 121.47(14) . . ?
C17 C18 C21 120.66(14) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C16 C20 120.87(16) . . ?
C15 C16 C17 118.78(14) . . ?
C15 C16 C20 120.35(16) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Ga2 P1 C1 N1 -45.02(13) . . . . ?
Ga2 P1 C1 N2 137.40(11) . . . . ?
Ga1 P1 C1 N1 163.12(8) . . . . ?
Ga1 P1 C1 N2 -14.46(16) . . . . ?
N1 C4 C9 C8 177.61(13) . . . . ?
N1 C4 C9 C12 -0.7(2) . . . . ?
N1 C4 C5 C6 -179.20(12) . . . . ?
N1 C4 C5 C10 -2.4(2) . . . . ?
N2 C13 C18 C17 169.72(13) . . . . ?
N2 C13 C18 C21 -7.3(2) . . . . ?
N2 C3 C2 N1 -18.95(14) . . . . ?
C1 N1 C4 C9 134.71(14) . . . . ?
C1 N1 C4 C5 -53.09(19) . . . . ?
C1 N1 C2 C3 18.65(15) . . . . ?
C1 N2 C13 C14 -82.33(18) . . . . ?
C1 N2 C13 C18 108.04(17) . . . . ?
C1 N2 C3 C2 14.70(16) . . . . ?
C14 C13 C18 C17 0.5(2) . . . . ?
C14 C13 C18 C21 -176.49(14) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C14 C15 C16 C20 179.37(16) . . . . ?
C13 N2 C1 P1 -18.5(2) . . . . ?
C13 N2 C1 N1 163.69(13) . . . . ?
C13 N2 C3 C2 -154.21(12) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C4 N1 C1 P1 -35.37(18) . . . . ?
C4 N1 C1 N2 142.65(13) . . . . ?
C4 N1 C2 C3 -136.06(13) . . . . ?
C4 C9 C8 C7 0.2(2) . . . . ?
C6 C7 C8 C9 -4.0(2) . . . . ?
C9 C4 C5 C6 -7.2(2) . . . . ?
C9 C4 C5 C10 169.62(13) . . . . ?
C3 N2 C1 P1 174.35(11) . . . . ?
C3 N2 C1 N1 -3.49(16) . . . . ?
C3 N2 C13 C14 84.29(17) . . . . ?
C3 N2 C13 C18 -85.34(17) . . . . ?
C5 C4 C9 C8 5.5(2) . . . . ?
C5 C4 C9 C12 -172.81(13) . . . . ?
C5 C6 C7 C8 2.1(2) . . . . ?
C5 C6 C7 C11 -178.07(14) . . . . ?
C19 C14 C13 N2 8.5(2) . . . . ?
C19 C14 C13 C18 177.84(14) . . . . ?
C19 C14 C15 C16 -177.69(15) . . . . ?
C7 C6 C5 C4 3.3(2) . . . . ?
C7 C6 C5 C10 -173.59(13) . . . . ?
C15 C14 C13 N2 -169.55(13) . . . . ?
C15 C14 C13 C18 -0.2(2) . . . . ?
C2 N1 C1 P1 171.87(10) . . . . ?
C2 N1 C1 N2 -10.12(16) . . . . ?
C2 N1 C4 C9 -74.56(17) . . . . ?
C2 N1 C4 C5 97.64(16) . . . . ?
C18 C17 C16 C15 1.1(2) . . . . ?
C18 C17 C16 C20 -179.05(16) . . . . ?
C16 C17 C18 C13 -1.0(2) . . . . ?
C16 C17 C18 C21 176.05(15) . . . . ?
C11 C7 C8 C9 176.25(14) . . . . ?
C12 C9 C8 C7 178.54(14) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_ol412_0m
_database_code_depnum_ccdc_archive 'CCDC 1537129'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C67 H87 Al1 K1 N6 P3'
_chemical_formula_sum            'C67 H87 Al K N6 P3'
_chemical_formula_weight         1135.41
_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'
K K 0.2009 0.2494 '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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   18.3940(7)
_cell_length_b                   18.3940(7)
_cell_length_c                   33.9598(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9950.6(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.923
_cell_measurement_theta_min      2.215
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0725 before and 0.0606 after correction. The Ratio of minimum to maximum transmission is 0.9000. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.234
_exptl_crystal_size_min          0.126
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            36608
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.759
_diffrn_reflns_theta_min         2.214
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4440
_reflns_number_total             6730
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.069
_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)+(0.0490P)²+6.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
K1 K 0.6667 0.3333 0.58464(2) 0.01533(14) Uani 1 3 d S T P . .
P1 P 0.70719(3) 0.46060(3) 0.51215(2) 0.01144(11) Uani 1 1 d . . . . .
Al1 Al 0.6667 0.3333 0.47422(2) 0.01024(18) Uani 1 3 d S T P . .
N1 N 0.84609(8) 0.57701(8) 0.55220(4) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.87969(8) 0.57024(9) 0.49101(4) 0.0137(3) Uani 1 1 d . . . . .
C18 C 0.91191(10) 0.52897(10) 0.42864(4) 0.0126(3) Uani 1 1 d . . . . .
C13 C 0.87707(10) 0.57035(10) 0.44878(4) 0.0120(3) Uani 1 1 d . . . . .
C1 C 0.81374(10) 0.53595(10) 0.51705(4) 0.0110(3) Uani 1 1 d . . . . .
C4 C 0.80547(10) 0.55664(10) 0.58965(4) 0.0132(3) Uani 1 1 d . . . . .
C16 C 0.89997(10) 0.59133(10) 0.36755(4) 0.0134(3) Uani 1 1 d . . . . .
C17 C 0.92245(10) 0.54050(10) 0.38792(5) 0.0140(3) Uani 1 1 d . . . . .
H17 H 0.9458 0.5125 0.3738 0.017 Uiso 1 1 calc R . . . .
C22 C 0.6667 0.3333 0.41445(8) 0.0116(5) Uani 1 3 d S T P . .
C3 C 0.95830(10) 0.63627(10) 0.50844(5) 0.0155(3) Uani 1 1 d . . . . .
H3A H 0.9802 0.6896 0.4937 0.019 Uiso 1 1 calc R . . . .
H3B H 1.0016 0.6193 0.5088 0.019 Uiso 1 1 calc R . . . .
C14 C 0.85228(10) 0.62110(10) 0.42910(5) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.81596(10) 0.50207(10) 0.61461(5) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.93294(10) 0.64498(11) 0.54998(5) 0.0186(4) Uani 1 1 d . . . . .
H2A H 0.9683 0.6379 0.5698 0.022 Uiso 1 1 calc R . . . .
H2B H 0.9370 0.7003 0.5538 0.022 Uiso 1 1 calc R . . . .
C21 C 0.93886(11) 0.47515(11) 0.45028(5) 0.0171(4) Uani 1 1 d . . . . .
H21A H 0.9946 0.5108 0.4618 0.026 Uiso 1 1 calc GR . . . .
H21B H 0.9411 0.4353 0.4319 0.026 Uiso 1 1 calc GR . . . .
H21C H 0.8985 0.4443 0.4713 0.026 Uiso 1 1 calc GR . . . .
C7 C 0.73979(11) 0.52918(12) 0.66567(5) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.86439(10) 0.63064(10) 0.38851(5) 0.0151(3) Uani 1 1 d . . . . .
H15 H 0.8479 0.6650 0.3748 0.018 Uiso 1 1 calc R . . . .
C6 C 0.78160(11) 0.48873(11) 0.65234(5) 0.0191(4) Uani 1 1 d . . . . .
H6 H 0.7870 0.4508 0.6694 0.023 Uiso 1 1 calc R . . . .
C20 C 0.91295(11) 0.60262(11) 0.32355(5) 0.0192(4) Uani 1 1 d . . . . .
H20A H 0.9610 0.5964 0.3160 0.029 Uiso 1 1 calc GR . . . .
H20B H 0.9238 0.6587 0.3161 0.029 Uiso 1 1 calc GR . . . .
H20C H 0.8625 0.5600 0.3100 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.76301(10) 0.59782(11) 0.60214(5) 0.0168(4) Uani 1 1 d . . . . .
C10 C 0.86280(13) 0.45903(13) 0.60106(6) 0.0211(4) Uani 1 1 d . . . . .
C23 C 0.73855(10) 0.32269(10) 0.39844(5) 0.0148(3) Uani 1 1 d . . . . .
H23A H 0.7922 0.3688 0.4079 0.022 Uiso 1 1 calc GR . . . .
H23B H 0.7377 0.3233 0.3696 0.022 Uiso 1 1 calc GR . . . .
H23C H 0.7318 0.2691 0.4076 0.022 Uiso 1 1 calc GR . . . .
C8 C 0.73150(11) 0.58376(11) 0.64031(5) 0.0209(4) Uani 1 1 d . . . . .
H8 H 0.7035 0.6123 0.6493 0.025 Uiso 1 1 calc R . . . .
C19 C 0.81385(12) 0.66466(12) 0.45116(5) 0.0234(4) Uani 1 1 d . . . . .
H19A H 0.7590 0.6227 0.4616 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.8069 0.7026 0.4333 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.8507 0.6970 0.4730 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.74990(12) 0.65359(12) 0.57429(6) 0.0251(4) Uani 1 1 d . . . . .
H12A H 0.8044 0.6981 0.5647 0.038 Uiso 1 1 calc GR . . . .
H12B H 0.7210 0.6788 0.5880 0.038 Uiso 1 1 calc GR . . . .
H12C H 0.7157 0.6203 0.5520 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.70385(14) 0.51458(14) 0.70696(5) 0.0369(5) Uani 1 1 d . . . . .
H11A H 0.6427 0.4789 0.7058 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.7182 0.5686 0.7190 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.7274 0.4868 0.7228 0.055 Uiso 1 1 calc GR . . . .
H10A H 0.8447(12) 0.4330(12) 0.5747(5) 0.020(5) Uiso 1 1 d . . . . .
H10B H 0.9202(15) 0.4981(14) 0.5971(6) 0.034(6) Uiso 1 1 d . . . . .
H10C H 0.8587(14) 0.4192(14) 0.6210(6) 0.042(6) 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
K1 P1 3.2176(6) 3_665 ?
K1 P1 3.2176(6) 2_655 ?
K1 P1 3.2175(6) . ?
K1 C5 3.1123(16) 3_665 ?
K1 C5 3.1123(16) 2_655 ?
K1 C5 3.1123(16) . ?
K1 C6 3.4470(17) 3_665 ?
K1 C6 3.4470(17) 2_655 ?
K1 C6 3.4469(17) . ?
K1 C10 3.214(2) . ?
K1 C10 3.214(2) 2_655 ?
K1 C10 3.214(2) 3_665 ?
K1 H10A 2.862(18) . ?
P1 Al1 2.4393(6) . ?
P1 C1 1.7531(17) . ?
Al1 P1 2.4393(6) 2_655 ?
Al1 P1 2.4393(6) 3_665 ?
Al1 C22 2.030(3) . ?
N1 C1 1.379(2) . ?
N1 C4 1.4267(19) . ?
N1 C2 1.457(2) . ?
N2 C13 1.4349(19) . ?
N2 C1 1.373(2) . ?
N2 C3 1.470(2) . ?
C18 C13 1.395(2) . ?
C18 C17 1.398(2) . ?
C18 C21 1.502(2) . ?
C13 C14 1.397(2) . ?
C4 C5 1.399(2) . ?
C4 C9 1.398(2) . ?
C16 C17 1.382(2) . ?
C16 C15 1.390(2) . ?
C16 C20 1.511(2) . ?
C17 H17 0.9500 . ?
C22 C23 1.5300(18) . ?
C22 C23 1.5300(18) 3_665 ?
C22 C23 1.5301(18) 2_655 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.519(2) . ?
C14 C15 1.393(2) . ?
C14 C19 1.506(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.504(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C6 1.386(3) . ?
C7 C8 1.388(3) . ?
C7 C11 1.516(2) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 C8 1.390(2) . ?
C9 C12 1.501(2) . ?
C10 H10A 0.990(19) . ?
C10 H10B 0.94(2) . ?
C10 H10C 0.97(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
P1 K1 P1 67.773(16) . 3_665 ?
P1 K1 P1 67.773(16) . 2_655 ?
P1 K1 P1 67.772(16) 3_665 2_655 ?
P1 K1 C6 94.83(3) 3_665 3_665 ?
P1 K1 C6 94.83(3) 2_655 2_655 ?
P1 K1 C6 122.20(3) . 2_655 ?
P1 K1 C6 122.20(3) 2_655 3_665 ?
P1 K1 C6 122.20(3) 3_665 . ?
P1 K1 C6 156.07(3) 3_665 2_655 ?
P1 K1 C6 156.07(3) 2_655 . ?
P1 K1 C6 156.07(3) . 3_665 ?
P1 K1 C6 94.82(3) . . ?
P1 K1 H10A 122.9(4) 2_655 . ?
P1 K1 H10A 70.7(4) . . ?
P1 K1 H10A 61.1(4) 3_665 . ?
C5 K1 P1 100.88(3) . 3_665 ?
C5 K1 P1 75.92(3) 2_655 2_655 ?
C5 K1 P1 100.88(3) 3_665 2_655 ?
C5 K1 P1 143.62(3) 2_655 3_665 ?
C5 K1 P1 75.92(3) . . ?
C5 K1 P1 143.62(3) 3_665 . ?
C5 K1 P1 143.62(3) . 2_655 ?
C5 K1 P1 75.92(3) 3_665 3_665 ?
C5 K1 P1 100.88(3) 2_655 . ?
C5 K1 C5 109.86(3) 3_665 2_655 ?
C5 K1 C5 109.86(3) . 2_655 ?
C5 K1 C5 109.86(3) 3_665 . ?
C5 K1 C6 23.86(4) . . ?
C5 K1 C6 92.30(4) 3_665 2_655 ?
C5 K1 C6 92.30(4) . 3_665 ?
C5 K1 C6 23.86(4) 3_665 3_665 ?
C5 K1 C6 102.72(4) . 2_655 ?
C5 K1 C6 102.72(4) 2_655 3_665 ?
C5 K1 C6 23.86(4) 2_655 2_655 ?
C5 K1 C6 102.72(4) 3_665 . ?
C5 K1 C6 92.30(4) 2_655 . ?
C5 K1 C10 27.45(4) 3_665 3_665 ?
C5 K1 C10 89.72(5) . 2_655 ?
C5 K1 C10 136.23(5) 2_655 . ?
C5 K1 C10 136.23(5) . 3_665 ?
C5 K1 C10 27.45(4) 2_655 2_655 ?
C5 K1 C10 89.72(5) 2_655 3_665 ?
C5 K1 C10 27.45(4) . . ?
C5 K1 C10 136.23(5) 3_665 2_655 ?
C5 K1 C10 89.72(5) 3_665 . ?
C5 K1 H10A 40.8(4) . . ?
C5 K1 H10A 150.2(4) 2_655 . ?
C5 K1 H10A 90.3(4) 3_665 . ?
C6 K1 C6 80.37(4) 3_665 2_655 ?
C6 K1 C6 80.38(4) . 2_655 ?
C6 K1 C6 80.38(4) . 3_665 ?
C6 K1 H10A 61.1(4) . . ?
C6 K1 H10A 86.7(4) 3_665 . ?
C6 K1 H10A 140.9(4) 2_655 . ?
C10 K1 P1 77.94(3) . 3_665 ?
C10 K1 P1 80.85(4) . . ?
C10 K1 P1 140.00(4) 2_655 3_665 ?
C10 K1 P1 77.94(3) 3_665 2_655 ?
C10 K1 P1 140.00(4) 3_665 . ?
C10 K1 P1 80.85(4) 2_655 2_655 ?
C10 K1 P1 77.94(3) 2_655 . ?
C10 K1 P1 80.85(4) 3_665 3_665 ?
C10 K1 P1 140.00(4) . 2_655 ?
C10 K1 C6 79.44(5) 3_665 2_655 ?
C10 K1 C6 44.39(4) 3_665 3_665 ?
C10 K1 C6 123.44(5) 3_665 . ?
C10 K1 C6 44.39(4) 2_655 2_655 ?
C10 K1 C6 44.39(4) . . ?
C10 K1 C6 79.44(5) 2_655 . ?
C10 K1 C6 123.43(5) . 2_655 ?
C10 K1 C6 79.44(5) . 3_665 ?
C10 K1 C6 123.44(5) 2_655 3_665 ?
C10 K1 C10 117.06(2) . 2_655 ?
C10 K1 C10 117.06(2) 3_665 2_655 ?
C10 K1 C10 117.06(2) . 3_665 ?
C10 K1 H10A 125.8(4) 2_655 . ?
C10 K1 H10A 115.4(4) 3_665 . ?
C10 K1 H10A 17.6(4) . . ?
Al1 P1 K1 81.80(2) . . ?
C1 P1 K1 105.26(5) . . ?
C1 P1 Al1 119.55(5) . . ?
P1 Al1 K1 58.128(18) 2_655 . ?
P1 Al1 K1 58.128(18) 3_665 . ?
P1 Al1 K1 58.125(18) . . ?
P1 Al1 P1 94.69(2) 3_665 2_655 ?
P1 Al1 P1 94.69(2) 3_665 . ?
P1 Al1 P1 94.69(2) 2_655 . ?
C22 Al1 K1 180.0 . . ?
C22 Al1 P1 121.872(18) . 3_665 ?
C22 Al1 P1 121.872(18) . 2_655 ?
C22 Al1 P1 121.875(18) . . ?
C1 N1 C4 127.01(14) . . ?
C1 N1 C2 114.39(13) . . ?
C4 N1 C2 118.49(13) . . ?
C13 N2 C3 114.91(12) . . ?
C1 N2 C13 128.43(13) . . ?
C1 N2 C3 113.48(12) . . ?
C13 C18 C17 117.97(15) . . ?
C13 C18 C21 120.85(14) . . ?
C17 C18 C21 121.17(14) . . ?
C18 C13 N2 117.67(14) . . ?
C18 C13 C14 121.50(14) . . ?
C14 C13 N2 120.10(14) . . ?
N1 C1 P1 121.40(11) . . ?
N2 C1 P1 133.12(12) . . ?
N2 C1 N1 105.41(13) . . ?
C5 C4 N1 119.11(14) . . ?
C9 C4 N1 119.28(14) . . ?
C9 C4 C5 121.30(14) . . ?
C17 C16 C15 118.25(14) . . ?
C17 C16 C20 120.52(15) . . ?
C15 C16 C20 121.23(15) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.16(15) . . ?
C16 C17 H17 118.9 . . ?
C23 C22 Al1 110.82(11) 3_665 . ?
C23 C22 Al1 110.81(11) . . ?
C23 C22 Al1 110.82(11) 2_655 . ?
C23 C22 C23 108.10(11) . 2_655 ?
C23 C22 C23 108.10(11) . 3_665 ?
C23 C22 C23 108.09(11) 3_665 2_655 ?
N2 C3 H3A 111.1 . . ?
N2 C3 H3B 111.1 . . ?
N2 C3 C2 103.53(13) . . ?
H3A C3 H3B 109.0 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C13 C14 C19 120.94(14) . . ?
C15 C14 C13 118.19(15) . . ?
C15 C14 C19 120.88(15) . . ?
C4 C5 K1 98.51(10) . . ?
C4 C5 C10 120.86(15) . . ?
C6 C5 K1 91.64(10) . . ?
C6 C5 C4 118.04(15) . . ?
C6 C5 C10 121.10(15) . . ?
C10 C5 K1 80.04(10) . . ?
N1 C2 C3 102.73(13) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 C8 118.47(15) . . ?
C6 C7 C11 121.11(17) . . ?
C8 C7 C11 120.41(17) . . ?
C16 C15 C14 121.92(15) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
K1 C6 H6 92.5 . . ?
C5 C6 K1 64.50(9) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 K1 112.83(11) . . ?
C7 C6 C5 121.96(16) . . ?
C7 C6 H6 119.0 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C9 C12 120.21(15) . . ?
C8 C9 C4 118.41(16) . . ?
C8 C9 C12 121.35(16) . . ?
K1 C10 H10A 60.7(11) . . ?
K1 C10 H10B 161.5(12) . . ?
K1 C10 H10C 86.7(13) . . ?
C5 C10 K1 72.51(10) . . ?
C5 C10 H10A 112.8(11) . . ?
C5 C10 H10B 111.1(13) . . ?
C5 C10 H10C 109.6(13) . . ?
H10A C10 H10B 102.5(16) . . ?
H10A C10 H10C 112.6(16) . . ?
H10B C10 H10C 108.1(18) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C8 C9 121.79(16) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
K1 P1 C1 N1 -50.69(13) . . . . ?
K1 P1 C1 N2 132.64(15) . . . . ?
K1 C5 C6 C7 -102.06(16) . . . . ?
Al1 P1 C1 N1 -139.82(11) . . . . ?
Al1 P1 C1 N2 43.52(18) . . . . ?
N1 C4 C5 K1 -88.92(14) . . . . ?
N1 C4 C5 C6 174.63(14) . . . . ?
N1 C4 C5 C10 -5.5(2) . . . . ?
N1 C4 C9 C8 -173.27(15) . . . . ?
N1 C4 C9 C12 8.6(2) . . . . ?
N2 C13 C14 C15 169.04(14) . . . . ?
N2 C13 C14 C19 -10.7(2) . . . . ?
N2 C3 C2 N1 5.97(17) . . . . ?
C18 C13 C14 C15 -1.0(2) . . . . ?
C18 C13 C14 C19 179.31(15) . . . . ?
C13 N2 C1 P1 18.0(3) . . . . ?
C13 N2 C1 N1 -159.02(15) . . . . ?
C13 N2 C3 C2 157.89(14) . . . . ?
C13 C18 C17 C16 0.3(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C1 N1 C4 C5 91.3(2) . . . . ?
C1 N1 C4 C9 -95.0(2) . . . . ?
C1 N1 C2 C3 -7.03(19) . . . . ?
C1 N2 C13 C18 -117.25(18) . . . . ?
C1 N2 C13 C14 72.4(2) . . . . ?
C1 N2 C3 C2 -3.70(18) . . . . ?
C4 N1 C1 P1 11.3(2) . . . . ?
C4 N1 C1 N2 -171.23(14) . . . . ?
C4 N1 C2 C3 169.46(14) . . . . ?
C4 C5 C6 K1 100.54(15) . . . . ?
C4 C5 C6 C7 -1.5(2) . . . . ?
C4 C5 C10 K1 -94.01(15) . . . . ?
C4 C9 C8 C7 -1.2(3) . . . . ?
C17 C18 C13 N2 -169.45(14) . . . . ?
C17 C18 C13 C14 0.8(2) . . . . ?
C17 C16 C15 C14 1.0(2) . . . . ?
C3 N2 C13 C18 84.45(18) . . . . ?
C3 N2 C13 C14 -85.93(18) . . . . ?
C3 N2 C1 P1 176.59(13) . . . . ?
C3 N2 C1 N1 -0.46(18) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
C5 C4 C9 C12 -177.76(16) . . . . ?
C2 N1 C1 P1 -172.57(12) . . . . ?
C2 N1 C1 N2 4.90(18) . . . . ?
C2 N1 C4 C5 -84.73(19) . . . . ?
C2 N1 C4 C9 89.04(19) . . . . ?
C21 C18 C13 N2 9.3(2) . . . . ?
C21 C18 C13 C14 179.52(15) . . . . ?
C21 C18 C17 C16 -178.41(15) . . . . ?
C15 C16 C17 C18 -1.2(2) . . . . ?
C6 C5 C10 K1 85.87(15) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C20 C16 C17 C18 179.57(15) . . . . ?
C20 C16 C15 C14 -179.77(15) . . . . ?
C9 C4 C5 K1 97.44(15) . . . . ?
C9 C4 C5 C6 1.0(2) . . . . ?
C9 C4 C5 C10 -179.13(16) . . . . ?
C10 C5 C6 K1 -79.35(15) . . . . ?
C10 C5 C6 C7 178.59(16) . . . . ?
C8 C7 C6 K1 -72.58(18) . . . . ?
C8 C7 C6 C5 0.7(3) . . . . ?
C19 C14 C15 C16 179.77(16) . . . . ?
C12 C9 C8 C7 176.85(17) . . . . ?
C11 C7 C6 K1 107.49(16) . . . . ?
C11 C7 C6 C5 -179.24(17) . . . . ?
C11 C7 C8 C9 -179.33(17) . . . . ?

_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 0.000 0.500 385.0 45.9 ?
2 0.333 0.667 0.167 385.0 45.9 ?
3 0.667 0.333 0.833 385.0 45.9 ?

_shelx_SHELXL_version_number     2014/7
_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_ol378_0m
_database_code_depnum_ccdc_archive 'CCDC 1537132'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 Cl Ga N2 P, 3.5(C6 H6)'
_chemical_formula_sum            'C50 H66 Cl Ga N2 P'
_chemical_formula_weight         831.18
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8193(5)
_cell_length_b                   13.6219(7)
_cell_length_c                   17.1442(8)
_cell_angle_alpha                105.261(2)
_cell_angle_beta                 101.977(2)
_cell_angle_gamma                98.128(2)
_cell_volume                     2332.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.742
_cell_measurement_theta_min      2.313
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1523 before and 0.0486 after correction. The Ratio of minimum to maximum transmission is 0.8384. The λ/2 correction factor is 0.00150.'
_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    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.576
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.148
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47277
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.709
_diffrn_reflns_theta_min         2.255
_diffrn_ambient_temperature      109.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8697
_reflns_number_total             10893
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10893
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.024
_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)+(0.0260P)²+1.3020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0795
_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. Others
 Sof(H1B)=1-FVAR(1)
 Sof(H1A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C46(H46), C44(H44), C31(H31), C45(H45),
 C47(H47), C32(H32), C42(H42), C43(H43), C40(H40), C41(H41), C33(H33), C34(H34),
  C48(H48), C50(H50), C36(H36), C30(H30), C39(H39), C49(H49), C37(H37),
 C35(H35), C38(H38)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C), C20(H20A,H20B,
 H20C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C29(H29A,
 H29B,H29C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.92992(2) 0.66781(2) 0.76258(2) 0.01589(5) Uani 1 1 d . . . . .
P1 P 0.69673(4) 0.67249(3) 0.73058(3) 0.01688(10) Uani 1 1 d . . . . .
Cl1 Cl 1.04486(4) 0.82738(3) 0.77741(3) 0.02535(10) Uani 1 1 d . . . . .
N2 N 0.64080(14) 0.87179(10) 0.77387(9) 0.0176(3) Uani 1 1 d . . . . .
N1 N 0.64745(15) 0.81489(11) 0.64332(9) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.66370(15) 0.79314(13) 0.71613(10) 0.0154(3) Uani 1 1 d . . . . .
C5 C 0.52845(17) 0.66637(13) 0.52224(11) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.64191(17) 0.88154(13) 0.85947(10) 0.0173(3) Uani 1 1 d . . . . .
C4 C 0.63887(17) 0.74564(13) 0.56200(10) 0.0182(3) Uani 1 1 d . . . . .
C9 C 0.73492(17) 0.76549(13) 0.52193(11) 0.0199(4) Uani 1 1 d . . . . .
C22 C 0.96365(18) 0.64306(15) 0.87485(11) 0.0240(4) Uani 1 1 d . . . . .
C14 C 0.74613(17) 0.95001(13) 0.92170(11) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.51971(17) 0.60457(13) 0.44161(11) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.4469 0.5491 0.4143 0.025 Uiso 1 1 calc R . . . .
C8 C 0.71997(18) 0.70237(14) 0.44058(11) 0.0218(4) Uani 1 1 d . . . . .
H8 H 0.7843 0.7153 0.4123 0.026 Uiso 1 1 calc R . . . .
C19 C 0.86177(18) 1.00003(14) 0.89957(11) 0.0240(4) Uani 1 1 d . . . . .
H19A H 0.8943 0.9463 0.8640 0.036 Uiso 1 1 calc GR . . . .
H19B H 0.9295 1.0373 0.9508 0.036 Uiso 1 1 calc GR . . . .
H19C H 0.8367 1.0491 0.8695 0.036 Uiso 1 1 calc GR . . . .
C15 C 0.73811(17) 0.97111(13) 1.00421(11) 0.0206(4) Uani 1 1 d . . . . .
H15 H 0.8078 1.0175 1.0473 0.025 Uiso 1 1 calc R . . . .
C18 C 0.53335(17) 0.83396(13) 0.87829(11) 0.0211(4) Uani 1 1 d . . . . .
C26 C 0.95994(17) 0.56864(14) 0.66183(11) 0.0218(4) Uani 1 1 d . . . . .
C17 C 0.53123(18) 0.85693(14) 0.96193(12) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.4593 0.8241 0.9761 0.028 Uiso 1 1 calc R . . . .
C16 C 0.63158(18) 0.92666(14) 1.02551(11) 0.0221(4) Uani 1 1 d . . . . .
C10 C 0.42120(17) 0.64842(14) 0.56400(11) 0.0226(4) Uani 1 1 d . . . . .
H10A H 0.4476 0.6128 0.6055 0.034 Uiso 1 1 calc GR . . . .
H10B H 0.3434 0.6054 0.5218 0.034 Uiso 1 1 calc GR . . . .
H10C H 0.4029 0.7154 0.5918 0.034 Uiso 1 1 calc GR . . . .
C2 C 0.6198(2) 0.91972(14) 0.65198(12) 0.0289(4) Uani 1 1 d . . . . .
H2A H 0.5441 0.9179 0.6074 0.035 Uiso 1 1 calc R . . . .
H2B H 0.6951 0.9687 0.6501 0.035 Uiso 1 1 calc R . . . .
C7 C 0.61419(18) 0.62140(14) 0.39978(11) 0.0209(4) Uani 1 1 d . . . . .
C28 C 0.9056(2) 0.59656(16) 0.58302(12) 0.0296(4) Uani 1 1 d . . . . .
H28A H 0.8124 0.5920 0.5750 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.9218 0.5480 0.5346 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.9477 0.6676 0.5888 0.044 Uiso 1 1 calc GR . . . .
C3 C 0.5920(2) 0.94959(14) 0.73673(11) 0.0266(4) Uani 1 1 d . . . . .
H3A H 0.6387 1.0211 0.7702 0.032 Uiso 1 1 calc R . . . .
H3B H 0.4984 0.9444 0.7317 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6226(2) 0.95489(16) 1.11520(12) 0.0310(5) Uani 1 1 d . . . . .
H20A H 0.6468 0.9008 1.1397 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.5339 0.9606 1.1169 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.6814 1.0216 1.1472 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.6023(2) 0.55298(15) 0.31235(12) 0.0278(4) Uani 1 1 d . . . . .
H11A H 0.6309 0.4886 0.3152 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.6564 0.5897 0.2853 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.5120 0.5363 0.2799 0.042 Uiso 1 1 calc GR . . . .
C21 C 0.41940(18) 0.76292(15) 0.81089(12) 0.0292(4) Uani 1 1 d . . . . .
H21A H 0.3969 0.7945 0.7661 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.3455 0.7523 0.8347 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.4417 0.6958 0.7881 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.85328(19) 0.85076(15) 0.56455(12) 0.0272(4) Uani 1 1 d . . . . .
H12A H 0.8309 0.9182 0.5653 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.9198 0.8397 0.5340 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.8862 0.8499 0.6221 0.041 Uiso 1 1 calc GR . . . .
C29 C 0.8929(2) 0.45788(14) 0.65164(13) 0.0338(5) Uani 1 1 d . . . . .
H29A H 0.9295 0.4379 0.7010 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.9061 0.4101 0.6017 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.8003 0.4546 0.6456 0.051 Uiso 1 1 calc GR . . . .
C27 C 1.1047(2) 0.57379(19) 0.67261(14) 0.0397(5) Uani 1 1 d . . . . .
H27A H 1.1481 0.6451 0.6802 0.060 Uiso 1 1 calc GR . . . .
H27B H 1.1190 0.5267 0.6227 0.060 Uiso 1 1 calc GR . . . .
H27C H 1.1397 0.5528 0.7218 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.2573(2) 0.83156(17) 0.49591(15) 0.0368(5) Uani 1 1 d . . . . .
H46 H 0.2499 0.7702 0.4517 0.044 Uiso 1 1 calc R . . . .
C44 C 0.2137(2) 0.9156(2) 0.62568(16) 0.0453(6) Uani 1 1 d . . . . .
H44 H 0.1766 0.9120 0.6707 0.054 Uiso 1 1 calc R . . . .
C31 C 0.8994(2) 0.85689(19) 1.17558(16) 0.0424(6) Uani 1 1 d . . . . .
H31 H 0.8902 0.8944 1.1359 0.051 Uiso 1 1 calc R . . . .
C45 C 0.2033(2) 0.82645(19) 0.56133(16) 0.0408(6) Uani 1 1 d . . . . .
H45 H 0.1588 0.7615 0.5621 0.049 Uiso 1 1 calc R . . . .
C25 C 0.9505(3) 0.73575(18) 0.94198(13) 0.0467(6) Uani 1 1 d . . . . .
H25A H 1.0116 0.7977 0.9446 0.070 Uiso 1 1 calc GR . . . .
H25B H 0.9691 0.7222 0.9962 0.070 Uiso 1 1 calc GR . . . .
H25C H 0.8622 0.7473 0.9286 0.070 Uiso 1 1 calc GR . . . .
C47 C 0.3219(2) 0.92551(17) 0.49471(14) 0.0367(5) Uani 1 1 d . . . . .
H47 H 0.3593 0.9288 0.4497 0.044 Uiso 1 1 calc R . . . .
C32 C 0.9694(2) 0.90635(18) 1.25561(16) 0.0412(5) Uani 1 1 d . . . . .
H32 H 1.0086 0.9780 1.2714 0.049 Uiso 1 1 calc R . . . .
C42 C 0.3325(2) 1.01514(17) 0.55883(15) 0.0393(5) Uani 1 1 d . . . . .
H42 H 0.3768 1.0800 0.5579 0.047 Uiso 1 1 calc R . . . .
C43 C 0.2783(2) 1.0099(2) 0.62422(16) 0.0461(6) Uani 1 1 d . . . . .
H43 H 0.2855 1.0713 0.6683 0.055 Uiso 1 1 calc R . . . .
C23 C 1.1002(2) 0.6226(2) 0.89531(16) 0.0535(7) Uani 1 1 d . . . . .
H23A H 1.1082 0.5638 0.8506 0.080 Uiso 1 1 calc GR . . . .
H23B H 1.1170 0.6061 0.9484 0.080 Uiso 1 1 calc GR . . . .
H23C H 1.1629 0.6846 0.9001 0.080 Uiso 1 1 calc GR . . . .
C40 C 0.2268(3) 0.76000(17) 0.18061(17) 0.0482(6) Uani 1 1 d . . . . .
H40 H 0.1397 0.7646 0.1607 0.058 Uiso 1 1 calc R . . . .
C41 C 0.2733(2) 0.76371(17) 0.26211(16) 0.0431(6) Uani 1 1 d . . . . .
H41 H 0.2180 0.7700 0.2988 0.052 Uiso 1 1 calc R . . . .
C33 C 0.9836(3) 0.8536(2) 1.31349(16) 0.0478(6) Uani 1 1 d . . . . .
H33 H 1.0314 0.8888 1.3696 0.057 Uiso 1 1 calc R . . . .
C24 C 0.8707(3) 0.54683(18) 0.87300(15) 0.0441(6) Uani 1 1 d . . . . .
H24A H 0.7819 0.5573 0.8598 0.066 Uiso 1 1 calc GR . . . .
H24B H 0.8910 0.5351 0.9278 0.066 Uiso 1 1 calc GR . . . .
H24C H 0.8794 0.4862 0.8302 0.066 Uiso 1 1 calc GR . . . .
C34 C 0.9286(3) 0.7498(2) 1.2903(2) 0.0559(8) Uani 1 1 d . . . . .
H34 H 0.9399 0.7126 1.3301 0.067 Uiso 1 1 calc R . . . .
C48 C 0.4470(3) 0.4471(2) 0.04730(18) 0.0517(7) Uani 1 1 d . . . . .
H48 H 0.4099 0.4109 0.0800 0.062 Uiso 1 1 calc R . . . .
C50 C 0.4255(3) 0.5467(2) -0.04830(18) 0.0516(6) Uani 1 1 d . . . . .
H50 H 0.3738 0.5792 -0.0815 0.062 Uiso 1 1 calc R . . . .
C36 C 0.3990(3) 0.7583(2) 0.29094(17) 0.0501(6) Uani 1 1 d . . . . .
H36 H 0.4307 0.7616 0.3478 0.060 Uiso 1 1 calc R . . . .
C30 C 0.8422(3) 0.7540(2) 1.15156(17) 0.0551(7) Uani 1 1 d . . . . .
H30 H 0.7925 0.7201 1.0957 0.066 Uiso 1 1 calc R . . . .
C39 C 0.3069(4) 0.7497(2) 0.12782(17) 0.0648(9) Uani 1 1 d . . . . .
H39 H 0.2752 0.7470 0.0712 0.078 Uiso 1 1 calc R . . . .
C49 C 0.3723(3) 0.4939(2) -0.00163(19) 0.0562(7) Uani 1 1 d . . . . .
H49 H 0.2835 0.4894 -0.0028 0.067 Uiso 1 1 calc R . . . .
C37 C 0.4793(3) 0.74830(19) 0.2390(2) 0.0575(8) Uani 1 1 d . . . . .
H37 H 0.5667 0.7450 0.2596 0.069 Uiso 1 1 calc R . . . .
C35 C 0.8570(3) 0.6992(2) 1.2094(2) 0.0626(9) Uani 1 1 d . . . . .
H35 H 0.8182 0.6274 1.1934 0.075 Uiso 1 1 calc R . . . .
C38 C 0.4333(4) 0.7430(2) 0.1569(2) 0.0680(9) Uani 1 1 d . . . . .
H38 H 0.4884 0.7349 0.1201 0.082 Uiso 1 1 calc R . . . .
H1A H 0.685(2) 0.6935(19) 0.8070(15) 0.026(9) Uiso 0.78(4) 1 d . . P A 1
H1B H 0.659(10) 0.603(7) 0.663(6) 0.03(3) Uiso 0.22(4) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 P1 2.4819(5) . ?
Ga1 Cl1 2.2692(5) . ?
Ga1 C22 2.0090(18) . ?
Ga1 C26 2.0106(17) . ?
P1 C1 1.7984(17) . ?
P1 H1A 1.30(2) . ?
P1 H1B 1.24(10) . ?
N2 C1 1.344(2) . ?
N2 C13 1.436(2) . ?
N2 C3 1.477(2) . ?
N1 C1 1.340(2) . ?
N1 C4 1.439(2) . ?
N1 C2 1.476(2) . ?
C5 C4 1.403(2) . ?
C5 C6 1.393(2) . ?
C5 C10 1.509(2) . ?
C13 C14 1.400(2) . ?
C13 C18 1.399(2) . ?
C4 C9 1.393(2) . ?
C9 C8 1.395(2) . ?
C9 C12 1.506(2) . ?
C22 C25 1.514(3) . ?
C22 C23 1.529(3) . ?
C22 C24 1.524(3) . ?
C14 C19 1.505(2) . ?
C14 C15 1.391(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.391(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C18 C17 1.391(3) . ?
C18 C21 1.508(2) . ?
C26 C28 1.523(3) . ?
C26 C29 1.527(3) . ?
C26 C27 1.527(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(3) . ?
C16 C20 1.511(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(3) . ?
C7 C11 1.511(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.381(3) . ?
C46 C47 1.376(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(4) . ?
C44 C43 1.382(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.359(3) . ?
C31 C30 1.365(4) . ?
C45 H45 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C42 1.383(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.368(3) . ?
C40 C39 1.372(4) . ?
C41 H41 0.9500 . ?
C41 C36 1.366(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C48 H48 0.9500 . ?
C48 C50 1.366(4) 2_665 ?
C48 C49 1.382(4) . ?
C50 C48 1.366(4) 2_665 ?
C50 H50 0.9500 . ?
C50 C49 1.366(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(4) . ?
C30 H30 0.9500 . ?
C30 C35 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.380(5) . ?
C49 H49 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.372(4) . ?
C35 H35 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 P1 108.535(18) . . ?
C22 Ga1 P1 103.38(6) . . ?
C22 Ga1 Cl1 108.38(6) . . ?
C22 Ga1 C26 121.88(8) . . ?
C26 Ga1 P1 107.21(5) . . ?
C26 Ga1 Cl1 106.90(6) . . ?
Ga1 P1 H1A 97.3(11) . . ?
Ga1 P1 H1B 99(5) . . ?
C1 P1 Ga1 113.82(6) . . ?
C1 P1 H1A 95.5(11) . . ?
C1 P1 H1B 109(4) . . ?
C1 N2 C13 129.19(14) . . ?
C1 N2 C3 111.63(14) . . ?
C13 N2 C3 118.65(14) . . ?
C1 N1 C4 127.79(14) . . ?
C1 N1 C2 111.47(14) . . ?
C4 N1 C2 120.25(14) . . ?
N2 C1 P1 125.91(13) . . ?
N1 C1 P1 124.72(13) . . ?
N1 C1 N2 109.15(14) . . ?
C4 C5 C10 121.85(15) . . ?
C6 C5 C4 117.69(16) . . ?
C6 C5 C10 120.45(16) . . ?
C14 C13 N2 117.79(15) . . ?
C18 C13 N2 119.63(15) . . ?
C18 C13 C14 122.06(16) . . ?
C5 C4 N1 119.11(15) . . ?
C9 C4 N1 118.76(15) . . ?
C9 C4 C5 121.85(16) . . ?
C4 C9 C8 117.98(16) . . ?
C4 C9 C12 121.84(16) . . ?
C8 C9 C12 120.18(16) . . ?
C25 C22 Ga1 111.15(13) . . ?
C25 C22 C23 110.30(19) . . ?
C25 C22 C24 108.91(18) . . ?
C23 C22 Ga1 108.01(14) . . ?
C24 C22 Ga1 111.03(13) . . ?
C24 C22 C23 107.36(19) . . ?
C13 C14 C19 120.88(16) . . ?
C15 C14 C13 117.71(16) . . ?
C15 C14 C19 121.40(16) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 C5 122.11(16) . . ?
C7 C6 H6 118.9 . . ?
C9 C8 H8 119.0 . . ?
C7 C8 C9 122.08(17) . . ?
C7 C8 H8 119.0 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.09(17) . . ?
C16 C15 H15 119.0 . . ?
C13 C18 C21 121.90(17) . . ?
C17 C18 C13 117.76(16) . . ?
C17 C18 C21 120.31(17) . . ?
C28 C26 Ga1 110.50(12) . . ?
C28 C26 C29 108.60(15) . . ?
C28 C26 C27 108.90(17) . . ?
C29 C26 Ga1 109.79(13) . . ?
C29 C26 C27 109.29(17) . . ?
C27 C26 Ga1 109.74(12) . . ?
C18 C17 H17 119.0 . . ?
C18 C17 C16 121.91(17) . . ?
C16 C17 H17 119.0 . . ?
C15 C16 C17 118.43(17) . . ?
C15 C16 C20 120.97(17) . . ?
C17 C16 C20 120.58(17) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 103.04(14) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C6 C7 C11 120.98(16) . . ?
C8 C7 C6 118.25(16) . . ?
C8 C7 C11 120.77(16) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C3 C2 102.40(14) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C45 C44 H44 120.2 . . ?
C45 C44 C43 119.7(2) . . ?
C43 C44 H44 120.2 . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.8(2) . . ?
C30 C31 H31 119.6 . . ?
C46 C45 C44 120.2(2) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C42 120.1(2) . . ?
C42 C47 H47 119.9 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C47 C42 H42 120.1 . . ?
C43 C42 C47 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 H43 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.5(3) . . ?
C39 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C36 C41 C40 120.2(3) . . ?
C36 C41 H41 119.9 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C50 C48 H48 120.2 2_665 . ?
C50 C48 C49 119.5(3) 2_665 . ?
C49 C48 H48 120.2 . . ?
C48 C50 H50 120.0 2_665 . ?
C49 C50 C48 120.1(3) . 2_665 ?
C49 C50 H50 120.0 . . ?
C41 C36 H36 119.7 . . ?
C37 C36 C41 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C31 C30 H30 120.3 . . ?
C31 C30 C35 119.5(3) . . ?
C35 C30 H30 120.3 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(2) . . ?
C50 C49 H49 119.8 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C34 C35 C30 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C30 C35 H35 120.3 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H38 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P1 C1 N2 -98.66(14) . . . . ?
Ga1 P1 C1 N1 87.24(15) . . . . ?
N2 C13 C14 C19 -8.4(2) . . . . ?
N2 C13 C14 C15 170.72(15) . . . . ?
N2 C13 C18 C17 -171.34(16) . . . . ?
N2 C13 C18 C21 6.5(3) . . . . ?
N1 C4 C9 C8 -175.17(15) . . . . ?
N1 C4 C9 C12 6.0(3) . . . . ?
N1 C2 C3 N2 14.4(2) . . . . ?
C1 N2 C13 C14 106.3(2) . . . . ?
C1 N2 C13 C18 -81.8(2) . . . . ?
C1 N2 C3 C2 -13.4(2) . . . . ?
C1 N1 C4 C5 70.6(2) . . . . ?
C1 N1 C4 C9 -115.4(2) . . . . ?
C1 N1 C2 C3 -12.2(2) . . . . ?
C5 C4 C9 C8 -1.3(3) . . . . ?
C5 C4 C9 C12 179.85(16) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C7 C11 179.88(17) . . . . ?
C13 N2 C1 P1 2.8(3) . . . . ?
C13 N2 C1 N1 177.63(16) . . . . ?
C13 N2 C3 C2 174.19(15) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C13 C18 C17 C16 1.5(3) . . . . ?
C4 N1 C1 P1 7.3(3) . . . . ?
C4 N1 C1 N2 -167.69(16) . . . . ?
C4 N1 C2 C3 160.32(16) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C4 C9 C8 C7 -0.5(3) . . . . ?
C9 C8 C7 C6 1.0(3) . . . . ?
C9 C8 C7 C11 -178.64(17) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C14 C13 C18 C21 178.01(17) . . . . ?
C14 C15 C16 C17 1.5(3) . . . . ?
C14 C15 C16 C20 -177.06(17) . . . . ?
C6 C5 C4 N1 176.31(15) . . . . ?
C6 C5 C4 C9 2.5(3) . . . . ?
C19 C14 C15 C16 179.19(17) . . . . ?
C18 C13 C14 C19 179.96(16) . . . . ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C18 C17 C16 C15 -2.3(3) . . . . ?
C18 C17 C16 C20 176.26(18) . . . . ?
C10 C5 C4 N1 -3.0(2) . . . . ?
C10 C5 C4 C9 -176.80(16) . . . . ?
C10 C5 C6 C7 177.38(16) . . . . ?
C2 N1 C1 P1 179.13(13) . . . . ?
C2 N1 C1 N2 4.2(2) . . . . ?
C2 N1 C4 C5 -100.7(2) . . . . ?
C2 N1 C4 C9 73.4(2) . . . . ?
C3 N2 C1 P1 -168.64(13) . . . . ?
C3 N2 C1 N1 6.2(2) . . . . ?
C3 N2 C13 C14 -82.8(2) . . . . ?
C3 N2 C13 C18 89.1(2) . . . . ?
C21 C18 C17 C16 -176.40(17) . . . . ?
C12 C9 C8 C7 178.37(17) . . . . ?
C46 C47 C42 C43 0.2(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C31 C30 C35 C34 0.4(4) . . . . ?
C45 C46 C47 C42 -0.2(3) . . . . ?
C45 C44 C43 C42 -0.1(4) . . . . ?
C47 C46 C45 C44 0.1(3) . . . . ?
C47 C42 C43 C44 0.0(3) . . . . ?
C32 C31 C30 C35 -0.8(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C43 C44 C45 C46 0.1(3) . . . . ?
C40 C41 C36 C37 -0.6(4) . . . . ?
C40 C39 C38 C37 -0.9(4) . . . . ?
C41 C40 C39 C38 0.0(4) . . . . ?
C41 C36 C37 C38 -0.3(4) . . . . ?
C33 C34 C35 C30 0.6(4) . . . . ?
C48 C50 C49 C48 0.5(5) 2_665 . . . ?
C50 C48 C49 C50 -0.4(5) 2_665 . . . ?
C36 C37 C38 C39 1.1(4) . . . . ?
C30 C31 C32 C33 0.0(4) . . . . ?
C39 C40 C41 C36 0.7(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_ma0417_0m
_database_code_depnum_ccdc_archive 'CCDC 1537131'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N2 P'
_chemical_formula_sum            'C21 H27 N2 P'
_chemical_formula_weight         338.41
_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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.7801(8)
_cell_length_b                   7.4805(4)
_cell_length_c                   16.1842(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1910.43(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.910
_cell_measurement_theta_min      2.517
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.9465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.9658.
The λ/2 correction factor is 0.0000.
;
_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    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_min         2.517
_diffrn_ambient_temperature      115.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2065
_reflns_number_total             2281
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.297
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.026
_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)+(0.0550P)²+0.8590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1012
_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. Others
 Fixed Sof: H1(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.5000 0.98839(6) 0.7500 0.02395(14) Uani 1 2 d S T P . .
H1 H 0.4602(18) 1.015(4) 0.6854(18) 0.023(7) Uiso 0.5 1 d . . . . .
N1 N 0.46068(6) 0.64717(12) 0.69400(6) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.5000 0.7549(2) 0.7500 0.0158(3) Uani 1 2 d S T P . .
C2 C 0.48247(9) 0.45869(16) 0.70605(8) 0.0285(3) Uani 1 1 d . . . . .
H2A H 0.5257 0.4188 0.6657 0.034 Uiso 1 1 calc R . . . .
H2B H 0.4318 0.3812 0.7014 0.034 Uiso 1 1 calc R . . . .
C3 C 0.41823(7) 0.71086(14) 0.62174(6) 0.0173(2) Uani 1 1 d . . . . .
C4 C 0.33040(7) 0.73719(15) 0.62554(6) 0.0199(2) Uani 1 1 d . . . . .
C5 C 0.28916(7) 0.80248(16) 0.55575(7) 0.0226(2) Uani 1 1 d . . . . .
H5 H 0.2296 0.8209 0.5575 0.027 Uiso 1 1 calc R . . . .
C6 C 0.33313(7) 0.84144(15) 0.48347(7) 0.0204(2) Uani 1 1 d . . . . .
C7 C 0.42046(7) 0.81309(15) 0.48153(7) 0.0192(2) Uani 1 1 d . . . . .
H7 H 0.4509 0.8396 0.4324 0.023 Uiso 1 1 calc R . . . .
C8 C 0.46420(7) 0.74677(14) 0.54986(7) 0.0183(2) Uani 1 1 d . . . . .
C9 C 0.28231(8) 0.69928(19) 0.70397(7) 0.0297(3) Uani 1 1 d . . . . .
H9A H 0.2968 0.5795 0.7240 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.2213 0.7055 0.6930 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.2975 0.7881 0.7459 0.044 Uiso 1 1 calc GR . . . .
C10 C 0.28705(8) 0.91321(18) 0.40884(7) 0.0288(3) Uani 1 1 d . . . . .
H10A H 0.3284 0.9543 0.3678 0.043 Uiso 1 1 calc GR . . . .
H10B H 0.2509 1.0135 0.4255 0.043 Uiso 1 1 calc GR . . . .
H10C H 0.2519 0.8185 0.3848 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.55854(7) 0.71568(16) 0.54555(8) 0.0254(3) Uani 1 1 d . . . . .
H11A H 0.5847 0.7521 0.5978 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.5826 0.7863 0.5002 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.5696 0.5885 0.5358 0.038 Uiso 1 1 calc GR . . . .


_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 H1 1.24(3) . ?
P1 C1 1.7464(16) . ?
N1 C1 1.3624(13) . ?
N1 C2 1.4642(14) . ?
N1 C3 1.4295(13) . ?
C1 N1 1.3624(13) 3_656 ?
C2 C2 1.526(2) 3_656 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.4013(16) . ?
C3 C8 1.3970(15) . ?
C4 C5 1.3920(15) . ?
C4 C9 1.5059(15) . ?
C5 H5 0.9500 . ?
C6 C5 1.3910(16) . ?
C6 C10 1.5087(15) . ?
C7 C6 1.3946(16) . ?
C7 H7 0.9500 . ?
C7 C8 1.3947(15) . ?
C8 C11 1.5084(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

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
C1 P1 H1 99.3(14) . . ?
C1 N1 C2 111.98(9) . . ?
C1 N1 C3 124.09(10) . . ?
C3 N1 C2 122.68(9) . . ?
N1 C1 P1 126.28(7) . . ?
N1 C1 P1 126.28(7) 3_656 . ?
N1 C1 N1 107.45(13) . 3_656 ?
N1 C2 C2 102.08(6) . 3_656 ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
C2 C2 H2A 111.4 3_656 . ?
C2 C2 H2B 111.4 3_656 . ?
H2A C2 H2B 109.2 . . ?
C4 C3 N1 118.33(10) . . ?
C8 C3 N1 120.13(10) . . ?
C8 C3 C4 121.54(10) . . ?
C3 C4 C9 120.59(10) . . ?
C5 C4 C3 118.43(10) . . ?
C5 C4 C9 120.97(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.51(10) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C7 118.68(10) . . ?
C5 C6 C10 120.49(11) . . ?
C7 C6 C10 120.83(10) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.68(10) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C11 121.42(10) . . ?
C7 C8 C3 118.14(10) . . ?
C7 C8 C11 120.44(10) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

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
N1 C3 C4 C5 178.78(10) . . . . ?
N1 C3 C4 C9 0.06(16) . . . . ?
N1 C3 C8 C7 -178.37(9) . . . . ?
N1 C3 C8 C11 1.49(16) . . . . ?
C1 N1 C2 C2 17.81(17) . . . 3_656 ?
C1 N1 C3 C4 -95.68(12) . . . . ?
C1 N1 C3 C8 83.78(13) . . . . ?
C2 N1 C1 P1 172.66(7) . . . . ?
C2 N1 C1 N1 -7.34(7) . . . 3_656 ?
C2 N1 C3 C4 98.19(14) . . . . ?
C2 N1 C3 C8 -82.35(14) . . . . ?
C3 N1 C1 P1 5.23(12) . . . . ?
C3 N1 C1 N1 -174.77(12) . . . 3_656 ?
C3 N1 C2 C2 -174.55(12) . . . 3_656 ?
C3 C4 C5 C6 -0.03(17) . . . . ?
C4 C3 C8 C7 1.07(16) . . . . ?
C4 C3 C8 C11 -179.07(10) . . . . ?
C6 C7 C8 C3 -0.80(16) . . . . ?
C6 C7 C8 C11 179.34(10) . . . . ?
C7 C6 C5 C4 0.30(18) . . . . ?
C8 C3 C4 C5 -0.67(16) . . . . ?
C8 C3 C4 C9 -179.39(11) . . . . ?
C8 C7 C6 C5 0.13(17) . . . . ?
C8 C7 C6 C10 -179.97(11) . . . . ?
C9 C4 C5 C6 178.69(11) . . . . ?
C10 C6 C5 C4 -179.60(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_pm34_0m
_database_code_depnum_ccdc_archive 'CCDC 1537130'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-03-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H45 Al Cl N2 P'
_chemical_formula_sum            'C29 H45 Al Cl N2 P'
_chemical_formula_weight         515.07
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6040(6)
_cell_length_b                   10.8306(7)
_cell_length_c                   16.4507(10)
_cell_angle_alpha                83.758(2)
_cell_angle_beta                 87.788(2)
_cell_angle_gamma                68.557(2)
_cell_volume                     1583.27(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      2.272
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8872.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.494
_exptl_crystal_size_mid          0.436
_exptl_crystal_size_min          0.224
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32732
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      114.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4787
_reflns_number_total             7290
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0610
_refine_ls_restrained_S_all      1.033
_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)+(0.0510P)²+1.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1316
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C25(H25A,H25B,H25C), C11(H11A,H11B,
 H11C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C23(H23A,
 H23B,H23C), C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C21(H21A,H21B,H21C),
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.81102(7) 0.66118(6) 0.27839(4) 0.01846(15) Uani 1 1 d . . . . .
Cl1 Cl 0.55153(7) 1.03344(7) 0.25354(4) 0.03494(19) Uani 1 1 d . . . . .
Al1 Al 0.78443(8) 0.89866(7) 0.25015(4) 0.01905(17) Uani 1 1 d . . . . .
N1 N 0.5867(2) 0.61189(19) 0.37309(12) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.5618(2) 0.6006(2) 0.24272(12) 0.0242(5) Uani 1 1 d . . . . .
C4 C 0.6437(3) 0.6275(2) 0.44954(14) 0.0168(5) Uani 1 1 d . . . . .
C5 C 0.7665(3) 0.5241(2) 0.48566(14) 0.0176(5) Uani 1 1 d . . . . .
C1 C 0.6417(3) 0.6280(2) 0.29871(14) 0.0172(5) Uani 1 1 d . . . . .
C9 C 0.5674(3) 0.7431(2) 0.48715(14) 0.0186(5) Uani 1 1 d . . . . .
C8 C 0.6188(3) 0.7529(2) 0.56352(14) 0.0202(5) Uani 1 1 d . . . . .
H8 H 0.5664 0.8293 0.5911 0.024 Uiso 1 1 calc R . . . .
C7 C 0.7438(3) 0.6549(2) 0.60042(14) 0.0207(5) Uani 1 1 d . . . . .
C10 C 0.8385(3) 0.3958(2) 0.44681(16) 0.0240(6) Uani 1 1 d . . . . .
H10A H 0.7657 0.3525 0.4438 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.9245 0.3364 0.4798 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.8723 0.4152 0.3916 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.8171(3) 0.5412(2) 0.56025(14) 0.0194(5) Uani 1 1 d . . . . .
H6 H 0.9037 0.4738 0.5845 0.023 Uiso 1 1 calc R . . . .
C13 C 0.5860(3) 0.6026(3) 0.15622(15) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.8923(3) 0.9308(2) 0.34295(16) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.4570(3) 0.5711(3) 0.37109(15) 0.0253(6) Uani 1 1 d . . . . .
H2A H 0.3649 0.6413 0.3887 0.030 Uiso 1 1 calc R . . . .
H2B H 0.4732 0.4872 0.4066 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4976(3) 0.7127(3) 0.10532(16) 0.0272(6) Uani 1 1 d . . . . .
C26 C 0.8650(3) 0.9009(3) 0.13619(16) 0.0277(6) Uani 1 1 d . . . . .
C12 C 0.4347(3) 0.8543(3) 0.44768(16) 0.0281(6) Uani 1 1 d . . . . .
H12A H 0.4486 0.8614 0.3882 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.4256 0.9385 0.4683 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.3437 0.8354 0.4608 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.8315(3) 0.8877(3) 0.42418(16) 0.0301(6) Uani 1 1 d . . . . .
H25A H 0.7230 0.9352 0.4262 0.045 Uiso 1 1 calc GR . . . .
H25B H 0.8790 0.9089 0.4696 0.045 Uiso 1 1 calc GR . . . .
H25C H 0.8536 0.7914 0.4286 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.5204(3) 0.7087(3) 0.02157(16) 0.0345(7) Uani 1 1 d . . . . .
H15 H 0.4608 0.7823 -0.0144 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8004(3) 0.6717(3) 0.68135(15) 0.0297(6) Uani 1 1 d . . . . .
H11A H 0.8641 0.7249 0.6719 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.8585 0.5839 0.7090 0.045 Uiso 1 1 calc GR . . . .
H11C H 0.7153 0.7173 0.7157 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.4473(3) 0.5516(3) 0.28163(16) 0.0330(7) Uani 1 1 d . . . . .
H3A H 0.4714 0.4565 0.2743 0.040 Uiso 1 1 calc R . . . .
H3B H 0.3466 0.6046 0.2590 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6927(3) 0.4913(3) 0.12545(17) 0.0326(6) Uani 1 1 d . . . . .
C16 C 0.6257(4) 0.6024(3) -0.01111(17) 0.0378(7) Uani 1 1 d . . . . .
C24 C 1.0607(3) 0.8522(3) 0.34122(18) 0.0328(6) Uani 1 1 d . . . . .
H24A H 1.0789 0.7574 0.3395 0.049 Uiso 1 1 calc GR . . . .
H24B H 1.1070 0.8639 0.3904 0.049 Uiso 1 1 calc GR . . . .
H24C H 1.1042 0.8849 0.2926 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.3872(3) 0.8348(3) 0.13938(18) 0.0369(7) Uani 1 1 d . . . . .
H19A H 0.3328 0.8074 0.1850 0.055 Uiso 1 1 calc GR . . . .
H19B H 0.3163 0.8888 0.0965 0.055 Uiso 1 1 calc GR . . . .
H19C H 0.4409 0.8875 0.1587 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.7559(4) 0.8929(3) 0.07362(16) 0.0386(7) Uani 1 1 d . . . . .
H27A H 0.7427 0.8071 0.0840 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.7960 0.9010 0.0184 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.6593 0.9655 0.0783 0.058 Uiso 1 1 calc GR . . . .
C17 C 0.7117(4) 0.4943(3) 0.04112(18) 0.0397(7) Uani 1 1 d . . . . .
H17 H 0.7852 0.4206 0.0188 0.048 Uiso 1 1 calc R . . . .
C23 C 0.8667(4) 1.0788(3) 0.3426(2) 0.0436(8) Uani 1 1 d . . . . .
H23A H 0.9088 1.1090 0.2925 0.065 Uiso 1 1 calc GR . . . .
H23B H 0.9158 1.0919 0.3903 0.065 Uiso 1 1 calc GR . . . .
H23C H 0.7591 1.1305 0.3447 0.065 Uiso 1 1 calc GR . . . .
C29 C 1.0152(3) 0.7860(3) 0.12726(19) 0.0385(7) Uani 1 1 d . . . . .
H29A H 1.0852 0.7865 0.1689 0.058 Uiso 1 1 calc GR . . . .
H29B H 1.0565 0.7974 0.0728 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.9997 0.7010 0.1344 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.8887(4) 1.0339(3) 0.1165(2) 0.0501(9) Uani 1 1 d . . . . .
H28A H 0.7944 1.1079 0.1240 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.9219 1.0412 0.0597 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.9649 1.0373 0.1532 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.7847(4) 0.3723(3) 0.1815(2) 0.0484(8) Uani 1 1 d . . . . .
H21A H 0.8351 0.4012 0.2221 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.8595 0.3084 0.1495 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.7192 0.3299 0.2094 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.6491(5) 0.6024(4) -0.10345(19) 0.0587(10) Uani 1 1 d . . . . .
H20A H 0.5699 0.6790 -0.1314 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.6459 0.5197 -0.1207 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.7466 0.6086 -0.1175 0.088 Uiso 1 1 calc GR . . . .
H1 H 0.818(4) 0.641(3) 0.201(2) 0.067(11) Uiso 1 1 d . . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 Al1 2.4831(9) . ?
P1 C1 1.801(2) . ?
P1 H1 1.32(3) . ?
Cl1 Al1 2.1812(10) . ?
Al1 C22 2.007(3) . ?
Al1 C26 2.001(3) . ?
N1 C4 1.441(3) . ?
N1 C1 1.333(3) . ?
N1 C2 1.469(3) . ?
N2 C1 1.344(3) . ?
N2 C13 1.432(3) . ?
N2 C3 1.483(3) . ?
C4 C5 1.394(3) . ?
C4 C9 1.396(3) . ?
C5 C10 1.508(3) . ?
C5 C6 1.392(3) . ?
C9 C8 1.396(3) . ?
C9 C12 1.506(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(3) . ?
C7 C6 1.398(3) . ?
C7 C11 1.511(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6 0.9500 . ?
C13 C14 1.394(4) . ?
C13 C18 1.396(4) . ?
C22 C25 1.532(4) . ?
C22 C24 1.528(4) . ?
C22 C23 1.530(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(4) . ?
C14 C15 1.390(4) . ?
C14 C19 1.509(4) . ?
C26 C27 1.527(4) . ?
C26 C29 1.536(4) . ?
C26 C28 1.538(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.370(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C18 C17 1.391(4) . ?
C18 C21 1.504(4) . ?
C16 C17 1.385(4) . ?
C16 C20 1.527(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C17 H17 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Al1 P1 H1 93.9(15) . . ?
C1 P1 Al1 116.87(8) . . ?
C1 P1 H1 95.4(15) . . ?
Cl1 Al1 P1 112.15(4) . . ?
C22 Al1 P1 104.39(8) . . ?
C22 Al1 Cl1 107.85(8) . . ?
C26 Al1 P1 100.89(8) . . ?
C26 Al1 Cl1 110.67(9) . . ?
C26 Al1 C22 120.54(11) . . ?
C4 N1 C2 120.86(18) . . ?
C1 N1 C4 126.81(19) . . ?
C1 N1 C2 112.32(19) . . ?
C1 N2 C13 127.5(2) . . ?
C1 N2 C3 111.58(19) . . ?
C13 N2 C3 120.63(19) . . ?
C5 C4 N1 119.2(2) . . ?
C5 C4 C9 122.4(2) . . ?
C9 C4 N1 118.3(2) . . ?
C4 C5 C10 121.1(2) . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 C10 121.1(2) . . ?
N1 C1 P1 124.67(17) . . ?
N1 C1 N2 109.7(2) . . ?
N2 C1 P1 125.26(17) . . ?
C4 C9 C12 122.0(2) . . ?
C8 C9 C4 117.5(2) . . ?
C8 C9 C12 120.5(2) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 C9 122.1(2) . . ?
C7 C8 H8 118.9 . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C11 120.7(2) . . ?
C6 C7 C11 121.0(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 C7 121.8(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C14 C13 N2 119.0(2) . . ?
C14 C13 C18 122.2(2) . . ?
C18 C13 N2 118.8(2) . . ?
C25 C22 Al1 109.24(17) . . ?
C24 C22 Al1 112.46(18) . . ?
C24 C22 C25 107.9(2) . . ?
C24 C22 C23 108.5(2) . . ?
C23 C22 Al1 111.43(18) . . ?
C23 C22 C25 107.2(2) . . ?
N1 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
N1 C2 C3 103.22(19) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C13 C14 C19 121.7(2) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C19 121.0(3) . . ?
C27 C26 Al1 111.97(18) . . ?
C27 C26 C29 108.2(2) . . ?
C27 C26 C28 108.4(2) . . ?
C29 C26 Al1 112.30(19) . . ?
C29 C26 C28 108.7(2) . . ?
C28 C26 Al1 107.14(19) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C3 C2 102.68(19) . . ?
N2 C3 H3A 111.2 . . ?
N2 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C13 C18 C21 121.2(3) . . ?
C17 C18 C13 117.7(3) . . ?
C17 C18 C21 121.0(3) . . ?
C15 C16 C17 118.9(3) . . ?
C15 C16 C20 120.9(3) . . ?
C17 C16 C20 120.2(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Al1 P1 C1 N1 -93.9(2) . . . . ?
Al1 P1 C1 N2 94.3(2) . . . . ?
N1 C4 C5 C10 -1.0(3) . . . . ?
N1 C4 C5 C6 -178.8(2) . . . . ?
N1 C4 C9 C8 176.2(2) . . . . ?
N1 C4 C9 C12 -4.0(3) . . . . ?
N1 C2 C3 N2 -6.9(3) . . . . ?
N2 C13 C14 C15 -177.5(2) . . . . ?
N2 C13 C14 C19 5.6(4) . . . . ?
N2 C13 C18 C17 178.5(2) . . . . ?
N2 C13 C18 C21 -1.7(4) . . . . ?
C4 N1 C1 P1 5.1(3) . . . . ?
C4 N1 C1 N2 178.0(2) . . . . ?
C4 N1 C2 C3 -173.7(2) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C4 C9 C8 C7 2.2(3) . . . . ?
C5 C4 C9 C8 0.2(3) . . . . ?
C5 C4 C9 C12 -179.9(2) . . . . ?
C1 N1 C4 C5 -80.3(3) . . . . ?
C1 N1 C4 C9 103.6(3) . . . . ?
C1 N1 C2 C3 5.0(3) . . . . ?
C1 N2 C13 C14 -100.4(3) . . . . ?
C1 N2 C13 C18 82.5(3) . . . . ?
C1 N2 C3 C2 7.2(3) . . . . ?
C9 C4 C5 C10 174.9(2) . . . . ?
C9 C4 C5 C6 -2.9(3) . . . . ?
C9 C8 C7 C6 -2.0(3) . . . . ?
C9 C8 C7 C11 177.2(2) . . . . ?
C8 C7 C6 C5 -0.9(3) . . . . ?
C10 C5 C6 C7 -174.5(2) . . . . ?
C13 N2 C1 P1 -5.5(4) . . . . ?
C13 N2 C1 N1 -178.4(2) . . . . ?
C13 N2 C3 C2 -178.4(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C13 C18 C17 C16 -1.4(4) . . . . ?
C2 N1 C4 C5 98.1(3) . . . . ?
C2 N1 C4 C9 -77.9(3) . . . . ?
C2 N1 C1 P1 -173.48(17) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C14 C13 C18 C17 1.5(4) . . . . ?
C14 C13 C18 C21 -178.7(3) . . . . ?
C14 C15 C16 C17 0.7(4) . . . . ?
C14 C15 C16 C20 -179.1(3) . . . . ?
C12 C9 C8 C7 -177.6(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C11 C7 C6 C5 -180.0(2) . . . . ?
C3 N2 C1 P1 168.42(19) . . . . ?
C3 N2 C1 N1 -4.4(3) . . . . ?
C3 N2 C13 C14 86.1(3) . . . . ?
C3 N2 C13 C18 -91.0(3) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
C18 C13 C14 C19 -177.3(2) . . . . ?
C19 C14 C15 C16 176.2(3) . . . . ?
C21 C18 C17 C16 178.8(3) . . . . ?
C20 C16 C17 C18 -179.9(3) . . . . ?

_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 0.000 152.2 3.5 ?

_shelx_SHELXL_version_number     2014/7
_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_ol389_0m
_database_code_depnum_ccdc_archive 'CCDC 1537128'
_audit_update_record             
;
2017-03-10 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_audit_creation_date             2016-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H88 Ga2 N4 P2'
_chemical_formula_sum            'C58 H88 Ga2 N4 P2'
_chemical_formula_weight         1042.70
_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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8600(6)
_cell_length_b                   12.9739(7)
_cell_length_c                   22.3682(12)
_cell_angle_alpha                100.545(2)
_cell_angle_beta                 101.098(2)
_cell_angle_gamma                106.378(2)
_cell_volume                     3135.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      19.928
_cell_measurement_theta_min      2.297
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.9093.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78201
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.061
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9707
_reflns_number_total             13720
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.041
_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)+(0.0430P)²+1.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0981
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H29(0.025) H58A(0.032) H58B(0.032) H58C(0.032) H27(0.025)
 H56A(0.034) H56B(0.034) H56C(0.034) H50A(0.039) H50B(0.039) H50C(0.039)
 H53A(0.039) H53B(0.039) H53C(0.039) H57A(0.035) H57B(0.035) H57C(0.035)
 H54A(0.036) H54B(0.036) H54C(0.036) H2A(0.026) H2B(0.026) H52A(0.036)
 H52B(0.036) H52C(0.036) H31A(0.037) H31B(0.037) H31C(0.037) H19A(0.039)
 H19B(0.039) H19C(0.039) H33A(0.039) H33B(0.039) H33C(0.039) H46A(0.046)
 H46B(0.046) H46C(0.046) H10A(0.039) H10B(0.039) H10C(0.039) H44A(0.042)
 H44B(0.042) H44C(0.042) H6(0.033) H12A(0.041) H12B(0.041) H12C(0.041)
 H48A(0.04) H48B(0.04) H48C(0.04) H49A(0.038) H49B(0.038) H49C(0.038)
 H36(0.033) H38(0.033) H3A(0.033) H3B(0.033) H15(0.033) H40A(0.044) H40B(0.044)
 H40C(0.044) H42A(0.049) H42B(0.049) H42C(0.049) H45A(0.05) H45B(0.05)
 H45C(0.05) H8(0.033) H21A(0.047) H21B(0.047) H21C(0.047) H32A(0.048)
 H32B(0.048) H32C(0.048) H17(0.037) H23A(0.039) H23B(0.039) H41A(0.061)
 H41B(0.061) H41C(0.061) H24A(0.039) H24B(0.039) H20A(0.068) H20B(0.068)
 H20C(0.068) H11A(0.075) H11B(0.075) H11C(0.075)
 Fixed X: H29(1.1808) H58A(1.1445) H58B(1.1421) H58C(1.0308) H27(0.9763)
 H56A(1.0874) H56B(1.1753) H56C(1.1797) H50A(0.3904) H50B(0.4317) H50C(0.5212)
 H53A(1.1141) H53B(1.1625) H53C(1.1815) H57A(0.8906) H57B(1.0095) H57C(0.9212)
 H54A(0.8434) H54B(0.9603) H54C(0.9111) H2A(0.9194) H2B(0.9619) H52A(1.0796)
 H52B(1.0688) H52C(0.9503) H31A(0.7408) H31B(0.7666) H31C(0.7) H19A(0.8506)
 H19B(0.8499) H19C(0.8814) H33A(1.1097) H33B(0.9728) H33C(1.001) H46A(0.5808)
 H46B(0.4449) H46C(0.509) H10A(1.1418) H10B(1.2096) H10C(1.108) H44A(0.3906)
 H44B(0.3635) H44C(0.4983) H6(1.1533) H12A(0.66) H12B(0.6468) H12C(0.6743)
 H48A(0.4498) H48B(0.3923) H48C(0.3462) H49A(0.681) H49B(0.5854) H49C(0.6517)
 H36(0.2421) H38(0.5273) H3A(0.7822) H3B(0.7221) H15(0.6559) H40A(0.3427)
 H40B(0.2739) H40C(0.4087) H42A(0.7521) H42B(0.7231) H42C(0.7466) H45A(0.3484)
 H45B(0.2747) H45C(0.2976) H8(0.804) H21A(0.4949) H21B(0.3921) H21C(0.5199)
 H32A(1.2666) H32B(1.1761) H32C(1.2336) H17(0.3777) H23A(0.7685) H23B(0.7769)
 H41A(0.203) H41B(0.3094) H41C(0.2937) H24A(0.5718) H24B(0.5759) H20A(0.3718)
 H20B(0.3692) H20C(0.4719) H11A(1.0191) H11B(0.9669) H11C(1.1056)
 Fixed Y: H29(0.3536) H58A(0.858) H58B(0.8465) H58C(0.8674) H27(0.3895)
 H56A(0.5691) H56B(0.6608) H56C(0.681) H50A(0.3932) H50B(0.3922) H50C(0.3844)
 H53A(0.8501) H53B(0.7821) H53C(0.7656) H57A(0.6953) H57B(0.6854) H57C(0.582)
 H54A(0.6445) H54B(0.7019) H54C(0.7757) H2A(1.1513) H2B(1.1063) H52A(0.5638)
 H52B(0.5788) H52C(0.5147) H31A(0.4161) H31B(0.3453) H31C(0.2837) H19A(0.8497)
 H19B(0.8818) H19C(0.9768) H33A(0.3496) H33B(0.3438) H33C(0.2342) H46A(0.6581)
 H46B(0.615) H46C(0.5277) H10A(1.1394) H10B(1.0584) H10C(1.0153) H44A(0.7091)
 H44B(0.7143) H44C(0.7724) H6(1.0553) H12A(0.841) H12B(0.9314) H12C(0.964)
 H48A(0.6754) H48B(0.5743) H48C(0.5657) H49A(0.5487) H49B(0.5529) H49C(0.6611)
 H36(0.237) H38(0.379) H3A(1.1151) H3B(1.0994) H15(0.8383) H40A(0.1323)
 H40B(0.2215) H40C(0.248) H42A(0.4558) H42B(0.3868) H42C(0.3288) H45A(0.4342)
 H45B(0.51) H45C(0.5075) H8(0.9454) H21A(1.0339) H21B(0.9148) H21C(0.9387)
 H32A(0.3738) H32B(0.3482) H32C(0.4726) H17(0.8834) H23A(0.1504) H23B(0.1921)
 H41A(0.2777) H41B(0.2921) H41C(0.399) H24A(0.1296) H24B(0.1516) H20A(0.7355)
 H20B(0.8589) H20C(0.8201) H11A(1.0746) H11B(0.942) H11C(1.0028)
 Fixed Z: H29(0.8234) H58A(0.8775) H58B(0.9473) H58C(0.904) H27(0.9448)
 H56A(0.8577) H56B(0.9196) H56C(0.8515) H50A(0.7916) H50B(0.8638) H50C(0.8193)
 H53A(0.7552) H53B(0.7045) H53C(0.7745) H57A(0.9229) H57B(0.9661) H57C(0.9099)
 H54A(0.6517) H54B(0.6291) H54C(0.6765) H2A(0.8347) H2B(0.895) H52A(0.7362)
 H52B(0.6661) H52C(0.6855) H31A(0.8612) H31B(0.9106) H31C(0.8382) H19A(0.9417)
 H19B(1.0141) H19C(0.9775) H33A(0.7155) H33B(0.6874) H33C(0.6983) H46A(0.654)
 H46B(0.6099) H46C(0.628) H10A(0.8393) H10B(0.8118) H10C(0.8475) H44A(0.7563)
 H44B(0.6842) H44C(0.7292) H6(0.7034) H12A(0.6925) H12B(0.654) H12C(0.7291)
 H48A(0.8687) H48B(0.8972) H48C(0.8237) H49A(0.8992) H49B(0.9405) H49C(0.9197)
 H36(0.5638) H38(0.5008) H3A(0.9123) H3B(0.8387) H15(1.0299) H40A(0.6627)
 H40B(0.6722) H40C(0.7146) H42A(0.6183) H42B(0.5469) H42C(0.6032) H45A(0.6749)
 H45B(0.6491) H45C(0.7216) H8(0.6049) H21A(0.8423) H21B(0.8133) H21C(0.7956)
 H32A(0.9311) H32B(0.9752) H32C(0.97) H17(0.9157) H23A(0.7267) H23B(0.6635)
 H41A(0.4646) H41B(0.4292) H41C(0.4707) H24A(0.644) H24B(0.7179) H20A(1.0006)
 H20B(1.0235) H20C(1.0614) H11A(0.5741) H11B(0.5504) H11C(0.5899)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.92211(2) 0.67530(2) 0.79095(2) 0.01487(7) Uani 1 1 d . . . . .
Ga2 Ga 0.57504(2) 0.59339(2) 0.77458(2) 0.01654(8) Uani 1 1 d . . . . .
P2 P 0.73340(6) 0.51315(5) 0.75264(3) 0.01677(14) Uani 1 1 d . . . . .
P1 P 0.76076(6) 0.75779(5) 0.79936(3) 0.01737(14) Uani 1 1 d . . . . .
N1 N 0.87871(18) 0.98192(15) 0.81377(9) 0.0177(4) Uani 1 1 d . . . . .
N2 N 0.72793(18) 0.95317(16) 0.86034(10) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.79496(18) 0.31766(16) 0.73955(10) 0.0200(5) Uani 1 1 d . . . . .
N4 N 0.60805(18) 0.29352(16) 0.68658(10) 0.0209(5) Uani 1 1 d . . . . .
C55 C 1.0296(2) 0.70469(19) 0.87858(11) 0.0179(5) Uani 1 1 d . . . . .
C22 C 0.7139(2) 0.37267(19) 0.72636(11) 0.0164(5) Uani 1 1 d . . . . .
C29 C 1.1055(2) 0.35620(19) 0.83109(12) 0.0207(6) Uani 1 1 d . . . . .
H29 H 1.1808 0.3536 0.8234 0.025 Uiso 1 1 calc R . . . .
C25 C 0.8990(2) 0.34572(18) 0.79242(11) 0.0167(5) Uani 1 1 d . . . . .
C1 C 0.7871(2) 0.89978(19) 0.82511(11) 0.0168(5) Uani 1 1 d . . . . .
C51 C 1.0043(2) 0.68558(19) 0.72011(12) 0.0185(5) Uani 1 1 d . . . . .
C4 C 0.9118(2) 0.98171(19) 0.75553(12) 0.0194(5) Uani 1 1 d . . . . .
C5 C 1.0361(2) 1.02305(19) 0.75815(13) 0.0229(6) Uani 1 1 d . . . . .
C26 C 0.8840(2) 0.35947(19) 0.85363(12) 0.0184(5) Uani 1 1 d . . . . .
C28 C 1.0958(2) 0.3756(2) 0.89253(12) 0.0216(6) Uani 1 1 d . . . . .
C58 C 1.0924(2) 0.8305(2) 0.90415(12) 0.0214(6) Uani 1 1 d . . . . .
H58A H 1.1445 0.8580 0.8775 0.032 Uiso 1 1 calc GR . . . .
H58B H 1.1421 0.8465 0.9473 0.032 Uiso 1 1 calc GR . . . .
H58C H 1.0308 0.8674 0.9040 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.6500(2) 0.91285(19) 0.89881(12) 0.0205(6) Uani 1 1 d . . . . .
C30 C 1.0085(2) 0.34036(19) 0.78031(12) 0.0197(5) Uani 1 1 d . . . . .
C27 C 0.9842(2) 0.37667(19) 0.90287(12) 0.0206(5) Uani 1 1 d . . . . .
H27 H 0.9763 0.3895 0.9448 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5298(2) 0.30622(19) 0.63243(12) 0.0210(6) Uani 1 1 d . . . . .
C56 C 1.1267(2) 0.6489(2) 0.87667(12) 0.0230(6) Uani 1 1 d . . . . .
H56A H 1.0874 0.5691 0.8577 0.034 Uiso 1 1 calc GR . . . .
H56B H 1.1753 0.6608 0.9196 0.034 Uiso 1 1 calc GR . . . .
H56C H 1.1797 0.6810 0.8515 0.034 Uiso 1 1 calc GR . . . .
C43 C 0.4515(2) 0.6014(2) 0.70092(12) 0.0217(6) Uani 1 1 d . . . . .
C35 C 0.4048(2) 0.2630(2) 0.62444(12) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.6995(2) 0.8884(2) 0.95427(12) 0.0223(6) Uani 1 1 d . . . . .
C50 C 0.4595(2) 0.4170(2) 0.82875(13) 0.0258(6) Uani 1 1 d . . . . .
H50A H 0.3904 0.3932 0.7916 0.039 Uiso 1 1 calc GR . . . .
H50B H 0.4317 0.3922 0.8638 0.039 Uiso 1 1 calc GR . . . .
H50C H 0.5212 0.3844 0.8193 0.039 Uiso 1 1 calc GR . . . .
C53 C 1.1266(2) 0.7793(2) 0.74038(13) 0.0258(6) Uani 1 1 d . . . . .
H53A H 1.1141 0.8501 0.7552 0.039 Uiso 1 1 calc GR . . . .
H53B H 1.1625 0.7821 0.7045 0.039 Uiso 1 1 calc GR . . . .
H53C H 1.1815 0.7656 0.7745 0.039 Uiso 1 1 calc GR . . . .
C57 C 0.9562(2) 0.6632(2) 0.92338(12) 0.0231(6) Uani 1 1 d . . . . .
H57A H 0.8906 0.6953 0.9229 0.035 Uiso 1 1 calc GR . . . .
H57B H 1.0095 0.6854 0.9661 0.035 Uiso 1 1 calc GR . . . .
H57C H 0.9212 0.5820 0.9099 0.035 Uiso 1 1 calc GR . . . .
C18 C 0.5303(2) 0.9143(2) 0.88441(13) 0.0254(6) Uani 1 1 d . . . . .
C9 C 0.8230(2) 0.95497(19) 0.69799(12) 0.0218(6) Uani 1 1 d . . . . .
C54 C 0.9225(2) 0.7035(2) 0.66439(12) 0.0243(6) Uani 1 1 d . . . . .
H54A H 0.8434 0.6445 0.6517 0.036 Uiso 1 1 calc GR . . . .
H54B H 0.9603 0.7019 0.6291 0.036 Uiso 1 1 calc GR . . . .
H54C H 0.9111 0.7757 0.6765 0.036 Uiso 1 1 calc GR . . . .
C2 C 0.8976(2) 1.0905(2) 0.85582(12) 0.0218(6) Uani 1 1 d . . . . .
H2A H 0.9194 1.1513 0.8347 0.026 Uiso 1 1 calc R . . . .
H2B H 0.9619 1.1063 0.8950 0.026 Uiso 1 1 calc R . . . .
C52 C 1.0279(2) 0.5758(2) 0.70019(13) 0.0243(6) Uani 1 1 d . . . . .
H52A H 1.0796 0.5638 0.7362 0.036 Uiso 1 1 calc GR . . . .
H52B H 1.0688 0.5788 0.6661 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.9503 0.5147 0.6855 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.7622(2) 0.3504(2) 0.86709(13) 0.0244(6) Uani 1 1 d . . . . .
H31A H 0.7408 0.4161 0.8612 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.7666 0.3453 0.9106 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.7000 0.2837 0.8382 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.8318(2) 0.9002(2) 0.97356(13) 0.0260(6) Uani 1 1 d . . . . .
H19A H 0.8506 0.8497 0.9417 0.039 Uiso 1 1 calc GR . . . .
H19B H 0.8499 0.8818 1.0141 0.039 Uiso 1 1 calc GR . . . .
H19C H 0.8814 0.9768 0.9775 0.039 Uiso 1 1 calc GR . . . .
C33 C 1.0244(3) 0.3148(2) 0.71464(12) 0.0258(6) Uani 1 1 d . . . . .
H33A H 1.1097 0.3496 0.7155 0.039 Uiso 1 1 calc GR . . . .
H33B H 0.9728 0.3438 0.6874 0.039 Uiso 1 1 calc GR . . . .
H33C H 1.0010 0.2342 0.6983 0.039 Uiso 1 1 calc GR . . . .
C46 C 0.5010(3) 0.6005(2) 0.64304(13) 0.0308(7) Uani 1 1 d . . . . .
H46A H 0.5808 0.6581 0.6540 0.046 Uiso 1 1 calc GR . . . .
H46B H 0.4449 0.6150 0.6099 0.046 Uiso 1 1 calc GR . . . .
H46C H 0.5090 0.5277 0.6280 0.046 Uiso 1 1 calc GR . . . .
C47 C 0.5148(2) 0.5442(2) 0.84692(12) 0.0205(5) Uani 1 1 d . . . . .
C10 C 1.1322(2) 1.0625(2) 0.81951(13) 0.0259(6) Uani 1 1 d . . . . .
H10A H 1.1418 1.1394 0.8393 0.039 Uiso 1 1 calc GR . . . .
H10B H 1.2096 1.0584 0.8118 0.039 Uiso 1 1 calc GR . . . .
H10C H 1.1080 1.0153 0.8475 0.039 Uiso 1 1 calc GR . . . .
C39 C 0.5779(2) 0.3464(2) 0.58524(12) 0.0224(6) Uani 1 1 d . . . . .
C44 C 0.4235(2) 0.7089(2) 0.71928(13) 0.0280(6) Uani 1 1 d . . . . .
H44A H 0.3906 0.7091 0.7563 0.042 Uiso 1 1 calc GR . . . .
H44B H 0.3635 0.7143 0.6842 0.042 Uiso 1 1 calc GR . . . .
H44C H 0.4983 0.7724 0.7292 0.042 Uiso 1 1 calc GR . . . .
C6 C 1.0693(3) 1.0293(2) 0.70206(13) 0.0279(6) Uani 1 1 d . . . . .
H6 H 1.1533 1.0553 0.7034 0.033 Uiso 1 1 calc R . . . .
C12 C 0.6895(2) 0.9198(2) 0.69294(13) 0.0274(6) Uani 1 1 d . . . . .
H12A H 0.6600 0.8410 0.6925 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.6468 0.9314 0.6540 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.6743 0.9640 0.7291 0.041 Uiso 1 1 calc GR . . . .
C48 C 0.4169(2) 0.5944(2) 0.86034(13) 0.0266(6) Uani 1 1 d . . . . .
H48A H 0.4498 0.6754 0.8687 0.040 Uiso 1 1 calc GR . . . .
H48B H 0.3923 0.5743 0.8972 0.040 Uiso 1 1 calc GR . . . .
H48C H 0.3462 0.5657 0.8237 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.6173(2) 0.5799(2) 0.90692(12) 0.0251(6) Uani 1 1 d . . . . .
H49A H 0.6810 0.5487 0.8992 0.038 Uiso 1 1 calc GR . . . .
H49B H 0.5854 0.5529 0.9405 0.038 Uiso 1 1 calc GR . . . .
H49C H 0.6517 0.6611 0.9197 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.3276(2) 0.2666(2) 0.56984(13) 0.0275(6) Uani 1 1 d . . . . .
H36 H 0.2421 0.2370 0.5638 0.033 Uiso 1 1 calc R . . . .
C37 C 0.3714(3) 0.3116(2) 0.52438(13) 0.0286(6) Uani 1 1 d . . . . .
C38 C 0.4963(2) 0.3497(2) 0.53246(12) 0.0278(6) Uani 1 1 d . . . . .
H38 H 0.5273 0.3790 0.5008 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7748(2) 1.0747(2) 0.86893(14) 0.0274(6) Uani 1 1 d . . . . .
H3A H 0.7822 1.1151 0.9123 0.033 Uiso 1 1 calc R . . . .
H3B H 0.7221 1.0994 0.8387 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6239(2) 0.8571(2) 0.99265(13) 0.0272(6) Uani 1 1 d . . . . .
H15 H 0.6559 0.8383 1.0299 0.033 Uiso 1 1 calc R . . . .
C40 C 0.3530(2) 0.2117(2) 0.67270(13) 0.0296(6) Uani 1 1 d . . . . .
H40A H 0.3427 0.1323 0.6627 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.2739 0.2215 0.6722 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.4087 0.2480 0.7146 0.044 Uiso 1 1 calc GR . . . .
C42 C 0.7115(2) 0.3826(2) 0.58868(14) 0.0329(7) Uani 1 1 d . . . . .
H42A H 0.7521 0.4558 0.6183 0.049 Uiso 1 1 calc GR . . . .
H42B H 0.7231 0.3868 0.5469 0.049 Uiso 1 1 calc GR . . . .
H42C H 0.7466 0.3288 0.6032 0.049 Uiso 1 1 calc GR . . . .
C45 C 0.3323(2) 0.5045(2) 0.68522(14) 0.0330(7) Uani 1 1 d . . . . .
H45A H 0.3484 0.4342 0.6749 0.050 Uiso 1 1 calc GR . . . .
H45B H 0.2747 0.5100 0.6491 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.2976 0.5075 0.7216 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.8630(3) 0.9640(2) 0.64395(13) 0.0274(6) Uani 1 1 d . . . . .
H8 H 0.8040 0.9454 0.6049 0.033 Uiso 1 1 calc R . . . .
C7 C 0.9848(3) 0.9989(2) 0.64478(13) 0.0306(7) Uani 1 1 d . . . . .
C21 C 0.4799(2) 0.9539(2) 0.82908(13) 0.0314(7) Uani 1 1 d . . . . .
H21A H 0.4949 1.0339 0.8423 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.3921 0.9148 0.8133 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.5199 0.9387 0.7956 0.047 Uiso 1 1 calc GR . . . .
C32 C 1.2023(2) 0.3942(2) 0.94696(13) 0.0321(7) Uani 1 1 d . . . . .
H32A H 1.2666 0.3738 0.9311 0.048 Uiso 1 1 calc GR . . . .
H32B H 1.1761 0.3482 0.9752 0.048 Uiso 1 1 calc GR . . . .
H32C H 1.2336 0.4726 0.9700 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.4592(2) 0.8834(2) 0.92495(14) 0.0310(7) Uani 1 1 d . . . . .
H17 H 0.3777 0.8834 0.9157 0.037 Uiso 1 1 calc R . . . .
C16 C 0.5033(2) 0.8524(2) 0.97853(14) 0.0312(7) Uani 1 1 d . . . . .
C23 C 0.7469(3) 0.2010(2) 0.70182(14) 0.0321(7) Uani 1 1 d . . . . .
H23A H 0.7685 0.1504 0.7267 0.039 Uiso 1 1 calc R . . . .
H23B H 0.7769 0.1921 0.6635 0.039 Uiso 1 1 calc R . . . .
C41 C 0.2869(3) 0.3209(3) 0.46718(14) 0.0409(8) Uani 1 1 d . . . . .
H41A H 0.2030 0.2777 0.4646 0.061 Uiso 1 1 calc GR . . . .
H41B H 0.3094 0.2921 0.4292 0.061 Uiso 1 1 calc GR . . . .
H41C H 0.2937 0.3990 0.4707 0.061 Uiso 1 1 calc GR . . . .
C24 C 0.6131(3) 0.1814(2) 0.68596(14) 0.0323(7) Uani 1 1 d . . . . .
H24A H 0.5718 0.1296 0.6440 0.039 Uiso 1 1 calc R . . . .
H24B H 0.5759 0.1516 0.7179 0.039 Uiso 1 1 calc R . . . .
C20 C 0.4220(3) 0.8133(3) 1.01958(15) 0.0456(9) Uani 1 1 d . . . . .
H20A H 0.3718 0.7355 1.0006 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.3692 0.8589 1.0235 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.4719 0.8201 1.0614 0.068 Uiso 1 1 calc GR . . . .
C11 C 1.0224(3) 1.0051(3) 0.58453(15) 0.0501(9) Uani 1 1 d . . . . .
H11A H 1.0191 1.0746 0.5741 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.9669 0.9420 0.5504 0.075 Uiso 1 1 calc GR . . . .
H11C H 1.1056 1.0028 0.5899 0.075 Uiso 1 1 calc GR . . . .


_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 P2 2.4729(7) . ?
Ga1 P1 2.4621(7) . ?
Ga1 C55 2.026(2) . ?
Ga1 C51 2.020(3) . ?
Ga2 P2 2.4744(7) . ?
Ga2 P1 2.4812(7) . ?
Ga2 C43 2.022(3) . ?
Ga2 C47 2.026(3) . ?
P2 C22 1.743(2) . ?
P1 C1 1.744(2) . ?
N1 C1 1.390(3) . ?
N1 C4 1.431(3) . ?
N1 C2 1.475(3) . ?
N2 C1 1.371(3) . ?
N2 C13 1.437(3) . ?
N2 C3 1.479(3) . ?
N3 C22 1.369(3) . ?
N3 C25 1.442(3) . ?
N3 C23 1.480(3) . ?
N4 C22 1.390(3) . ?
N4 C34 1.443(3) . ?
N4 C24 1.471(3) . ?
C55 C58 1.535(3) . ?
C55 C56 1.526(3) . ?
C55 C57 1.524(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.384(4) . ?
C29 C30 1.391(3) . ?
C25 C26 1.400(4) . ?
C25 C30 1.395(3) . ?
C51 C53 1.529(3) . ?
C51 C54 1.522(3) . ?
C51 C52 1.531(3) . ?
C4 C5 1.405(4) . ?
C4 C9 1.413(3) . ?
C5 C10 1.502(4) . ?
C5 C6 1.395(4) . ?
C26 C27 1.390(3) . ?
C26 C31 1.509(4) . ?
C28 C27 1.389(4) . ?
C28 C32 1.505(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C13 C14 1.397(4) . ?
C13 C18 1.401(4) . ?
C30 C33 1.505(4) . ?
C27 H27 0.9500 . ?
C34 C35 1.392(4) . ?
C34 C39 1.406(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C43 C46 1.520(4) . ?
C43 C44 1.526(3) . ?
C43 C45 1.532(4) . ?
C35 C36 1.395(4) . ?
C35 C40 1.508(4) . ?
C14 C19 1.500(4) . ?
C14 C15 1.388(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C47 1.536(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C18 C21 1.508(4) . ?
C18 C17 1.389(4) . ?
C9 C12 1.493(4) . ?
C9 C8 1.393(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.533(3) . ?
C47 C49 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 C38 1.390(4) . ?
C39 C42 1.503(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C37 C38 1.387(4) . ?
C37 C41 1.512(4) . ?
C38 H38 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.385(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.383(4) . ?
C7 C11 1.507(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.387(4) . ?
C16 C20 1.505(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.493(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
P1 Ga1 P2 76.55(2) . . ?
C55 Ga1 P2 119.53(7) . . ?
C55 Ga1 P1 108.26(7) . . ?
C51 Ga1 P2 108.12(7) . . ?
C51 Ga1 P1 120.95(7) . . ?
C51 Ga1 C55 117.38(10) . . ?
P2 Ga2 P1 76.18(2) . . ?
C43 Ga2 P2 118.44(7) . . ?
C43 Ga2 P1 108.77(8) . . ?
C43 Ga2 C47 117.97(11) . . ?
C47 Ga2 P2 110.38(7) . . ?
C47 Ga2 P1 118.39(7) . . ?
Ga1 P2 Ga2 103.13(2) . . ?
C22 P2 Ga1 129.88(8) . . ?
C22 P2 Ga2 126.48(9) . . ?
Ga1 P1 Ga2 103.24(2) . . ?
C1 P1 Ga1 124.08(8) . . ?
C1 P1 Ga2 132.37(8) . . ?
C1 N1 C4 126.48(19) . . ?
C1 N1 C2 110.08(19) . . ?
C4 N1 C2 117.52(19) . . ?
C1 N2 C13 129.9(2) . . ?
C1 N2 C3 111.6(2) . . ?
C13 N2 C3 117.08(19) . . ?
C22 N3 C25 130.0(2) . . ?
C22 N3 C23 111.40(19) . . ?
C25 N3 C23 116.53(19) . . ?
C22 N4 C34 127.1(2) . . ?
C22 N4 C24 110.04(19) . . ?
C34 N4 C24 117.29(19) . . ?
C58 C55 Ga1 108.37(16) . . ?
C56 C55 Ga1 110.51(16) . . ?
C56 C55 C58 108.9(2) . . ?
C57 C55 Ga1 111.71(16) . . ?
C57 C55 C58 108.3(2) . . ?
C57 C55 C56 109.1(2) . . ?
N3 C22 P2 128.82(17) . . ?
N3 C22 N4 106.35(19) . . ?
N4 C22 P2 124.83(18) . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(2) . . ?
C30 C29 H29 119.0 . . ?
C26 C25 N3 119.9(2) . . ?
C30 C25 N3 118.2(2) . . ?
C30 C25 C26 121.1(2) . . ?
N1 C1 P1 124.31(18) . . ?
N2 C1 P1 129.03(19) . . ?
N2 C1 N1 106.65(19) . . ?
C53 C51 Ga1 112.21(17) . . ?
C53 C51 C52 108.0(2) . . ?
C54 C51 Ga1 110.32(17) . . ?
C54 C51 C53 109.1(2) . . ?
C54 C51 C52 109.5(2) . . ?
C52 C51 Ga1 107.62(16) . . ?
C5 C4 N1 117.8(2) . . ?
C5 C4 C9 120.4(2) . . ?
C9 C4 N1 121.3(2) . . ?
C4 C5 C10 121.6(2) . . ?
C6 C5 C4 118.4(2) . . ?
C6 C5 C10 120.0(2) . . ?
C25 C26 C31 122.2(2) . . ?
C27 C26 C25 118.2(2) . . ?
C27 C26 C31 119.5(2) . . ?
C29 C28 C27 118.2(2) . . ?
C29 C28 C32 121.3(2) . . ?
C27 C28 C32 120.5(2) . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C14 C13 N2 119.4(2) . . ?
C14 C13 C18 121.3(2) . . ?
C18 C13 N2 118.6(2) . . ?
C29 C30 C25 118.3(2) . . ?
C29 C30 C33 119.0(2) . . ?
C25 C30 C33 122.7(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(2) . . ?
C28 C27 H27 119.0 . . ?
C35 C34 N4 117.4(2) . . ?
C35 C34 C39 121.2(2) . . ?
C39 C34 N4 120.8(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C43 Ga2 110.81(17) . . ?
C46 C43 C44 109.4(2) . . ?
C46 C43 C45 109.3(2) . . ?
C44 C43 Ga2 108.20(17) . . ?
C44 C43 C45 107.8(2) . . ?
C45 C43 Ga2 111.23(18) . . ?
C34 C35 C36 118.3(3) . . ?
C34 C35 C40 121.4(2) . . ?
C36 C35 C40 120.3(2) . . ?
C13 C14 C19 121.3(2) . . ?
C15 C14 C13 118.1(2) . . ?
C15 C14 C19 120.5(2) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C13 C18 C21 122.2(3) . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C21 119.9(2) . . ?
C4 C9 C12 123.1(2) . . ?
C8 C9 C4 117.8(2) . . ?
C8 C9 C12 119.1(2) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 102.04(19) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C50 C47 Ga2 108.80(17) . . ?
C48 C47 Ga2 110.08(17) . . ?
C48 C47 C50 109.1(2) . . ?
C49 C47 Ga2 111.75(17) . . ?
C49 C47 C50 108.7(2) . . ?
C49 C47 C48 108.3(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C34 C39 C42 123.1(2) . . ?
C38 C39 C34 117.6(2) . . ?
C38 C39 C42 119.2(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C6 H6 118.8 . . ?
C7 C6 C5 122.4(3) . . ?
C7 C6 H6 118.8 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.1(3) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 118.2(3) . . ?
C36 C37 C41 121.6(3) . . ?
C38 C37 C41 120.2(3) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 C39 122.4(3) . . ?
C37 C38 H38 118.8 . . ?
N2 C3 C2 101.7(2) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C9 C8 H8 118.6 . . ?
C7 C8 C9 122.8(3) . . ?
C7 C8 H8 118.6 . . ?
C6 C7 C8 118.0(3) . . ?
C6 C7 C11 121.7(3) . . ?
C8 C7 C11 120.3(3) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C17 H17 118.9 . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.9 . . ?
C15 C16 C17 118.0(3) . . ?
C15 C16 C20 121.0(3) . . ?
C17 C16 C20 121.0(3) . . ?
N3 C23 H23A 111.5 . . ?
N3 C23 H23B 111.5 . . ?
N3 C23 C24 101.4(2) . . ?
H23A C23 H23B 109.3 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C24 C23 102.2(2) . . ?
N4 C24 H24A 111.3 . . ?
N4 C24 H24B 111.3 . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 P2 C22 N3 23.5(3) . . . . ?
Ga1 P2 C22 N4 -156.65(17) . . . . ?
Ga1 P1 C1 N1 34.1(2) . . . . ?
Ga1 P1 C1 N2 -144.29(19) . . . . ?
Ga2 P2 C22 N3 -146.84(19) . . . . ?
Ga2 P2 C22 N4 33.0(3) . . . . ?
Ga2 P1 C1 N1 -153.43(15) . . . . ?
Ga2 P1 C1 N2 28.2(3) . . . . ?
N1 C4 C5 C10 2.2(3) . . . . ?
N1 C4 C5 C6 -176.4(2) . . . . ?
N1 C4 C9 C12 -3.2(4) . . . . ?
N1 C4 C9 C8 175.7(2) . . . . ?
N1 C2 C3 N2 26.5(3) . . . . ?
N2 C13 C14 C19 -1.9(3) . . . . ?
N2 C13 C14 C15 175.6(2) . . . . ?
N2 C13 C18 C21 1.6(3) . . . . ?
N2 C13 C18 C17 -175.0(2) . . . . ?
N3 C25 C26 C27 174.4(2) . . . . ?
N3 C25 C26 C31 -2.5(3) . . . . ?
N3 C25 C30 C29 -173.5(2) . . . . ?
N3 C25 C30 C33 4.6(3) . . . . ?
N3 C23 C24 N4 28.0(3) . . . . ?
N4 C34 C35 C36 -175.0(2) . . . . ?
N4 C34 C35 C40 4.0(4) . . . . ?
N4 C34 C39 C38 175.9(2) . . . . ?
N4 C34 C39 C42 -2.4(4) . . . . ?
C22 N3 C25 C26 58.4(4) . . . . ?
C22 N3 C25 C30 -132.0(3) . . . . ?
C22 N3 C23 C24 -22.7(3) . . . . ?
C22 N4 C34 C35 -137.5(3) . . . . ?
C22 N4 C34 C39 51.3(3) . . . . ?
C22 N4 C24 C23 -26.6(3) . . . . ?
C29 C28 C27 C26 -0.4(4) . . . . ?
C25 N3 C22 P2 23.7(4) . . . . ?
C25 N3 C22 N4 -156.2(2) . . . . ?
C25 N3 C23 C24 142.8(2) . . . . ?
C25 C26 C27 C28 -2.8(4) . . . . ?
C1 N1 C4 C5 -141.2(2) . . . . ?
C1 N1 C4 C9 47.0(3) . . . . ?
C1 N1 C2 C3 -26.4(3) . . . . ?
C1 N2 C13 C14 68.6(3) . . . . ?
C1 N2 C13 C18 -120.5(3) . . . . ?
C1 N2 C3 C2 -20.4(3) . . . . ?
C4 N1 C1 P1 43.7(3) . . . . ?
C4 N1 C1 N2 -137.7(2) . . . . ?
C4 N1 C2 C3 128.4(2) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C4 C9 C8 C7 -0.8(4) . . . . ?
C5 C4 C9 C12 -174.7(2) . . . . ?
C5 C4 C9 C8 4.2(4) . . . . ?
C5 C6 C7 C8 1.7(4) . . . . ?
C5 C6 C7 C11 -179.4(3) . . . . ?
C26 C25 C30 C29 -4.1(3) . . . . ?
C26 C25 C30 C33 174.0(2) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C28 C29 C30 C33 -177.4(2) . . . . ?
C13 N2 C1 P1 17.2(4) . . . . ?
C13 N2 C1 N1 -161.3(2) . . . . ?
C13 N2 C3 C2 147.5(2) . . . . ?
C13 C14 C15 C16 -1.8(4) . . . . ?
C13 C18 C17 C16 0.4(4) . . . . ?
C30 C29 C28 C27 1.4(4) . . . . ?
C30 C29 C28 C32 -179.2(2) . . . . ?
C30 C25 C26 C27 5.1(3) . . . . ?
C30 C25 C26 C31 -171.7(2) . . . . ?
C34 N4 C22 P2 40.4(4) . . . . ?
C34 N4 C22 N3 -139.7(2) . . . . ?
C34 N4 C24 C23 129.1(2) . . . . ?
C34 C35 C36 C37 -0.3(4) . . . . ?
C34 C39 C38 C37 -2.2(4) . . . . ?
C35 C34 C39 C38 5.0(4) . . . . ?
C35 C34 C39 C42 -173.3(2) . . . . ?
C35 C36 C37 C38 3.0(4) . . . . ?
C35 C36 C37 C41 -176.5(3) . . . . ?
C14 C13 C18 C21 172.4(2) . . . . ?
C14 C13 C18 C17 -4.3(4) . . . . ?
C14 C15 C16 C17 -1.9(4) . . . . ?
C14 C15 C16 C20 177.3(2) . . . . ?
C18 C13 C14 C19 -172.5(2) . . . . ?
C18 C13 C14 C15 4.9(4) . . . . ?
C18 C17 C16 C15 2.5(4) . . . . ?
C18 C17 C16 C20 -176.6(3) . . . . ?
C9 C4 C5 C10 174.0(2) . . . . ?
C9 C4 C5 C6 -4.6(4) . . . . ?
C9 C8 C7 C6 -2.2(4) . . . . ?
C9 C8 C7 C11 179.0(3) . . . . ?
C2 N1 C1 P1 -164.40(18) . . . . ?
C2 N1 C1 N2 14.3(3) . . . . ?
C2 N1 C4 C5 68.7(3) . . . . ?
C2 N1 C4 C9 -103.1(3) . . . . ?
C31 C26 C27 C28 174.1(2) . . . . ?
C19 C14 C15 C16 175.7(2) . . . . ?
C10 C5 C6 C7 -177.1(2) . . . . ?
C39 C34 C35 C36 -3.8(4) . . . . ?
C39 C34 C35 C40 175.2(2) . . . . ?
C12 C9 C8 C7 178.2(2) . . . . ?
C36 C37 C38 C39 -1.7(4) . . . . ?
C3 N2 C1 P1 -176.90(19) . . . . ?
C3 N2 C1 N1 4.5(3) . . . . ?
C3 N2 C13 C14 -96.7(3) . . . . ?
C3 N2 C13 C18 74.3(3) . . . . ?
C40 C35 C36 C37 -179.3(2) . . . . ?
C42 C39 C38 C37 176.2(3) . . . . ?
C21 C18 C17 C16 -176.2(2) . . . . ?
C32 C28 C27 C26 -179.8(2) . . . . ?
C23 N3 C22 P2 -173.5(2) . . . . ?
C23 N3 C22 N4 6.7(3) . . . . ?
C23 N3 C25 C26 -103.8(3) . . . . ?
C23 N3 C25 C30 65.8(3) . . . . ?
C41 C37 C38 C39 177.8(3) . . . . ?
C24 N4 C22 P2 -166.9(2) . . . . ?
C24 N4 C22 N3 13.0(3) . . . . ?
C24 N4 C34 C35 71.5(3) . . . . ?
C24 N4 C34 C39 -99.7(3) . . . . ?

_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 -0.861 -0.361 0.500 548.3 103.6 ?
2 0.499 0.381 0.976 13.9 0.6 ?
3 0.501 0.619 0.024 13.9 0.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
