# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1415566'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H41 Cl N2 P2'
_chemical_formula_sum            'C33 H41 Cl N2 P2'
_chemical_formula_weight         563.07
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0682(3)
_cell_length_b                   12.4824(3)
_cell_length_c                   24.4361(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.0570(10)
_cell_angle_gamma                90
_cell_volume                     3066.64(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    102
_cell_measurement_theta_max      78.91
_cell_measurement_theta_min      3.98
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.8106.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65434
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.992
_diffrn_reflns_theta_min         3.623
_diffrn_ambient_temperature      102.0
_diffrn_detector                 'Bruker Photon 100 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'kappa-stage diffractometer'
_diffrn_measurement_device_type  ETH_LAC_PhotonD8_Cu
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'double mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5838
_reflns_number_total             6607
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.074
_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)+(0.0559P)²+2.8301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.021) H3(0.022) H22(0.025) H6(0.026) H8(0.025) H10(0.024)
 H13(0.023) H29(0.026) H18(0.028) H7(0.029) H33(0.03) H25(0.028) H30(0.028)
 H23A(0.041) H23B(0.041) H23C(0.041) H20(0.03) H11A(0.04) H11B(0.04) H11C(0.04)
 H19(0.032) H31(0.032) H12A(0.043) H12B(0.043) H12C(0.043) H26A(0.046)
 H26B(0.046) H26C(0.046) H24A(0.046) H24B(0.046) H24C(0.046) H32(0.037)
 H27A(0.054) H27B(0.054) H27C(0.054) H15A(0.074) H15B(0.074) H15C(0.074)
 H14A(0.074) H14B(0.074) H14C(0.074)
 Fixed X: H2(1.0793) H3(1.1604) H22(1.0664) H6(0.6777) H8(0.7664) H10(0.8041)
 H13(0.8893) H29(0.4396) H18(1.0881) H7(0.6748) H33(0.4414) H25(0.8488)
 H30(0.2985) H23A(0.9665) H23B(0.9883) H23C(0.8775) H20(0.9309) H11A(0.6192)
 H11B(0.6472) H11C(0.5747) H19(1.029) H31(0.2316) H12A(0.9701) H12B(0.8869)
 H12C(0.8593) H26A(0.6763) H26B(0.6749) H26C(0.7353) H24A(1.2738) H24B(1.2288)
 H24C(1.2118) H32(0.3019) H27A(0.9555) H27B(0.8898) H27C(1.0263) H15A(1.0422)
 H15B(1.0766) H15C(1.0846) H14A(0.7232) H14B(0.855) H14C(0.8255)
 Fixed Y: H2(0.1629) H3(0.3267) H22(0.2502) H6(-0.0469) H8(-0.1343)
 H10(0.2218) H13(0.1193) H29(0.3668) H18(0.4962) H7(-0.1738) H33(0.4115)
 H25(0.4687) H30(0.5134) H23A(0.3182) H23B(0.1958) H23C(0.2665) H20(0.6849)
 H11A(0.0943) H11B(0.2192) H11C(0.1797) H19(0.6651) H31(0.6122) H12A(0.1113)
 H12B(0.1685) H12C(0.0456) H26A(0.546) H26B(0.5939) H26C(0.6629) H24A(0.3225)
 H24B(0.2258) H24C(0.3469) H32(0.5597) H27A(0.6802) H27B(0.6141) H27C(0.574)
 H15A(-0.0723) H15B(0.0263) H15C(0.0407) H14A(0.0088) H14B(0.0136) H14C(-0.0894)
 Fixed Z: H2(0.5555) H3(0.6031) H22(0.7148) H6(0.4843) H8(0.6411) H10(0.4978)
 H13(0.6871) H29(0.6834) H18(0.7916) H7(0.5541) H33(0.5194) H25(0.5767)
 H30(0.6904) H23A(0.8169) H23B(0.8001) H23C(0.7675) H20(0.6707) H11A(0.4324)
 H11B(0.4236) H11C(0.4768) H19(0.7585) H31(0.6123) H12A(0.4622) H12B(0.4128)
 H12C(0.4269) H26A(0.6261) H26B(0.5653) H26C(0.6159) H24A(0.7481) H24B(0.7859)
 H24C(0.8058) H32(0.5266) H27A(0.5693) H27B(0.5186) H27C(0.5484) H15A(0.6814)
 H15B(0.7216) H15C(0.6568) H14A(0.723) H14B(0.7625) H14C(0.7248)
;
_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
P2 P 0.57758(5) 0.26734(4) 0.59012(2) 0.01744(12) Uani 1 1 d . . . . .
Cl1 Cl 0.45047(5) 0.13623(4) 0.61249(2) 0.02770(13) Uani 1 1 d . . . . .
P1 P 0.70958(5) 0.30124(4) 0.65871(2) 0.01815(12) Uani 1 1 d . . . . .
N2 N 0.96969(15) 0.33562(12) 0.63317(6) 0.0155(3) Uani 1 1 d . . . . .
N1 N 0.89852(15) 0.19155(12) 0.59203(6) 0.0144(3) Uani 1 1 d . . . . .
C16 C 0.97886(18) 0.42787(15) 0.66910(7) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.86072(17) 0.27163(14) 0.62542(7) 0.0150(3) Uani 1 1 d . . . . .
C2 C 1.02993(18) 0.20722(15) 0.57862(7) 0.0176(4) Uani 1 1 d . . . . .
H2 H 1.0793 0.1629 0.5555 0.021 Uiso 1 1 calc R . . . .
C4 C 0.82891(17) 0.09129(14) 0.58168(7) 0.0149(3) Uani 1 1 d . . . . .
C3 C 1.07404(18) 0.29634(15) 0.60436(7) 0.0183(4) Uani 1 1 d . . . . .
H3 H 1.1604 0.3267 0.6031 0.022 Uiso 1 1 calc R . . . .
C5 C 0.77346(18) 0.07043(14) 0.52882(7) 0.0171(3) Uani 1 1 d . . . . .
C17 C 1.03422(18) 0.41263(15) 0.72243(7) 0.0182(4) Uani 1 1 d . . . . .
C21 C 0.93585(19) 0.52740(15) 0.64885(8) 0.0198(4) Uani 1 1 d . . . . .
C28 C 0.45607(18) 0.37439(15) 0.60051(8) 0.0182(4) Uani 1 1 d . . . . .
C22 C 1.06915(19) 0.30257(16) 0.74576(7) 0.0207(4) Uani 1 1 d . . . . .
H22 H 1.0664 0.2502 0.7148 0.025 Uiso 1 1 calc R . . . .
C6 C 0.71605(19) -0.02997(15) 0.51965(8) 0.0216(4) Uani 1 1 d . . . . .
H6 H 0.6777 -0.0469 0.4843 0.026 Uiso 1 1 calc R . . . .
C9 C 0.82807(18) 0.01678(15) 0.62464(7) 0.0175(4) Uani 1 1 d . . . . .
C8 C 0.76905(19) -0.08193(15) 0.61297(8) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.7664 -0.1343 0.6411 0.025 Uiso 1 1 calc R . . . .
C10 C 0.77794(19) 0.15034(15) 0.48210(7) 0.0196(4) Uani 1 1 d . . . . .
H10 H 0.8041 0.2218 0.4978 0.024 Uiso 1 1 calc R . . . .
C13 C 0.89177(19) 0.04002(15) 0.68146(7) 0.0190(4) Uani 1 1 d . . . . .
H13 H 0.8893 0.1193 0.6871 0.023 Uiso 1 1 calc R . . . .
C29 C 0.41190(19) 0.40584(16) 0.65143(8) 0.0215(4) Uani 1 1 d . . . . .
H29 H 0.4396 0.3668 0.6834 0.026 Uiso 1 1 calc R . . . .
C18 C 1.0509(2) 0.50341(16) 0.75524(8) 0.0234(4) Uani 1 1 d . . . . .
H18 H 1.0881 0.4962 0.7916 0.028 Uiso 1 1 calc R . . . .
C7 C 0.7140(2) -0.10567(15) 0.56117(8) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.6748 -0.1738 0.5541 0.029 Uiso 1 1 calc R . . . .
C33 C 0.4134(2) 0.43236(17) 0.55438(8) 0.0248(4) Uani 1 1 d . . . . .
H33 H 0.4414 0.4115 0.5194 0.030 Uiso 1 1 calc R . . . .
C25 C 0.8624(2) 0.54140(16) 0.59324(8) 0.0235(4) Uani 1 1 d . . . . .
H25 H 0.8488 0.4687 0.5767 0.028 Uiso 1 1 calc R . . . .
C30 C 0.32833(19) 0.49320(17) 0.65567(8) 0.0235(4) Uani 1 1 d . . . . .
H30 H 0.2985 0.5134 0.6904 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9661(2) 0.26758(18) 0.78622(9) 0.0274(4) Uani 1 1 d . . . . .
H23A H 0.9665 0.3182 0.8169 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.9883 0.1958 0.8001 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.8775 0.2665 0.7675 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.9567(2) 0.61561(16) 0.68338(8) 0.0251(4) Uani 1 1 d . . . . .
H20 H 0.9309 0.6849 0.6707 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6425(2) 0.16193(17) 0.45092(8) 0.0263(4) Uani 1 1 d . . . . .
H11A H 0.6192 0.0943 0.4324 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.6472 0.2192 0.4236 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.5747 0.1797 0.4768 0.040 Uiso 1 1 calc GR . . . .
C19 C 1.0144(2) 0.60395(17) 0.73583(9) 0.0266(4) Uani 1 1 d . . . . .
H19 H 1.0290 0.6651 0.7585 0.032 Uiso 1 1 calc R . . . .
C31 C 0.2878(2) 0.55156(17) 0.60929(9) 0.0268(4) Uani 1 1 d . . . . .
H31 H 0.2316 0.6122 0.6123 0.032 Uiso 1 1 calc R . . . .
C12 C 0.8831(2) 0.11581(18) 0.44240(8) 0.0284(4) Uani 1 1 d . . . . .
H12A H 0.9701 0.1113 0.4622 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.8869 0.1685 0.4128 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.8593 0.0456 0.4269 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.7248(2) 0.59049(18) 0.60083(9) 0.0303(5) Uani 1 1 d . . . . .
H26A H 0.6763 0.5460 0.6261 0.046 Uiso 1 1 calc GR . . . .
H26B H 0.6749 0.5939 0.5653 0.046 Uiso 1 1 calc GR . . . .
H26C H 0.7353 0.6629 0.6159 0.046 Uiso 1 1 calc GR . . . .
C24 C 1.2084(2) 0.29913(19) 0.77392(9) 0.0310(5) Uani 1 1 d . . . . .
H24A H 1.2738 0.3225 0.7481 0.046 Uiso 1 1 calc GR . . . .
H24B H 1.2288 0.2258 0.7859 0.046 Uiso 1 1 calc GR . . . .
H24C H 1.2118 0.3469 0.8058 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.3300(2) 0.52064(18) 0.55857(9) 0.0305(5) Uani 1 1 d . . . . .
H32 H 0.3019 0.5597 0.5266 0.037 Uiso 1 1 calc R . . . .
C27 C 0.9405(3) 0.6084(2) 0.55387(9) 0.0361(5) Uani 1 1 d . . . . .
H27A H 0.9555 0.6802 0.5693 0.054 Uiso 1 1 calc GR . . . .
H27B H 0.8898 0.6141 0.5186 0.054 Uiso 1 1 calc GR . . . .
H27C H 1.0263 0.5740 0.5484 0.054 Uiso 1 1 calc GR . . . .
C15 C 1.0366(3) 0.0056(3) 0.68569(10) 0.0493(8) Uani 1 1 d . . . . .
H15A H 1.0422 -0.0723 0.6814 0.074 Uiso 1 1 calc GR . . . .
H15B H 1.0766 0.0263 0.7216 0.074 Uiso 1 1 calc GR . . . .
H15C H 1.0846 0.0407 0.6568 0.074 Uiso 1 1 calc GR . . . .
C14 C 0.8173(3) -0.0113(3) 0.72698(9) 0.0495(7) Uani 1 1 d . . . . .
H14A H 0.7232 0.0088 0.7230 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.8550 0.0136 0.7625 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.8255 -0.0894 0.7248 0.074 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
P2 Cl1 2.1656(7) . ?
P2 P1 2.1254(6) . ?
P2 C28 1.8384(19) . ?
P1 C1 1.8017(18) . ?
N2 C16 1.448(2) . ?
N2 C1 1.362(2) . ?
N2 C3 1.385(2) . ?
N1 C1 1.358(2) . ?
N1 C2 1.394(2) . ?
N1 C4 1.450(2) . ?
C16 C17 1.403(2) . ?
C16 C21 1.398(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(3) . ?
C4 C5 1.404(2) . ?
C4 C9 1.403(2) . ?
C3 H3 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C10 1.518(3) . ?
C17 C22 1.521(3) . ?
C17 C18 1.393(3) . ?
C21 C25 1.522(3) . ?
C21 C20 1.396(3) . ?
C28 C29 1.400(3) . ?
C28 C33 1.388(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.535(3) . ?
C22 C24 1.529(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(3) . ?
C9 C8 1.391(3) . ?
C9 C13 1.526(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(3) . ?
C10 C12 1.535(3) . ?
C13 H13 1.0000 . ?
C13 C15 1.519(3) . ?
C13 C14 1.516(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C7 H7 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.392(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.535(3) . ?
C25 C27 1.525(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.387(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 H32 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 P2 Cl1 107.72(3) . . ?
C28 P2 Cl1 96.19(6) . . ?
C28 P2 P1 97.99(6) . . ?
C1 P1 P2 96.35(6) . . ?
C1 N2 C16 125.13(15) . . ?
C1 N2 C3 110.42(15) . . ?
C3 N2 C16 124.34(15) . . ?
C1 N1 C2 109.76(15) . . ?
C1 N1 C4 126.30(15) . . ?
C2 N1 C4 122.42(15) . . ?
C17 C16 N2 117.69(16) . . ?
C21 C16 N2 118.93(15) . . ?
C21 C16 C17 123.36(17) . . ?
N2 C1 P1 120.69(13) . . ?
N1 C1 P1 133.87(14) . . ?
N1 C1 N2 105.41(15) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.50(16) . . ?
C3 C2 H2 126.2 . . ?
C5 C4 N1 119.03(15) . . ?
C9 C4 N1 117.63(15) . . ?
C9 C4 C5 123.21(16) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 106.90(16) . . ?
C2 C3 H3 126.5 . . ?
C4 C5 C10 122.93(16) . . ?
C6 C5 C4 117.13(17) . . ?
C6 C5 C10 119.91(16) . . ?
C16 C17 C22 122.90(16) . . ?
C18 C17 C16 117.01(17) . . ?
C18 C17 C22 120.02(16) . . ?
C16 C21 C25 123.01(16) . . ?
C20 C21 C16 116.95(17) . . ?
C20 C21 C25 119.95(17) . . ?
C29 C28 P2 124.89(14) . . ?
C33 C28 P2 116.50(15) . . ?
C33 C28 C29 118.45(18) . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C23 110.34(16) . . ?
C17 C22 C24 112.46(17) . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 109.73(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.15(17) . . ?
C7 C6 H6 119.4 . . ?
C4 C9 C13 122.41(16) . . ?
C8 C9 C4 116.95(16) . . ?
C8 C9 C13 120.62(16) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.49(17) . . ?
C7 C8 H8 119.3 . . ?
C5 C10 H10 108.4 . . ?
C5 C10 C11 111.99(16) . . ?
C5 C10 C12 109.86(16) . . ?
C11 C10 H10 108.4 . . ?
C11 C10 C12 109.71(16) . . ?
C12 C10 H10 108.4 . . ?
C9 C13 H13 107.5 . . ?
C15 C13 C9 111.33(16) . . ?
C15 C13 H13 107.5 . . ?
C14 C13 C9 112.76(17) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 110.0(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.69(18) . . ?
C30 C29 H29 119.7 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.23(18) . . ?
C19 C18 H18 119.4 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.07(18) . . ?
C8 C7 H7 120.0 . . ?
C28 C33 H33 119.5 . . ?
C28 C33 C32 120.97(19) . . ?
C32 C33 H33 119.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 109.68(17) . . ?
C21 C25 C27 112.57(17) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.87(18) . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.33(19) . . ?
C31 C30 H30 119.8 . . ?
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 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.20(19) . . ?
C19 C20 H20 119.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C18 C19 C20 120.16(18) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.51(19) . . ?
C32 C31 H31 120.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 120.04(19) . . ?
C31 C32 H32 120.0 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2b
_database_code_depnum_ccdc_archive 'CCDC 1415567'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;


_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H50 Cl N3 P2'
_chemical_formula_sum            'C33 H50 Cl N3 P2'
_chemical_formula_weight         586.15
_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'
Cl Cl 0.1484 0.1585 '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                   10.4571(2)
_cell_length_b                   10.8862(2)
_cell_length_c                   16.6912(3)
_cell_angle_alpha                83.6921(8)
_cell_angle_beta                 82.8084(8)
_cell_angle_gamma                62.1884(8)
_cell_volume                     1664.52(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6996
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8509
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0462 before and 0.0424 after correction.
The Ratio of minimum to maximum transmission is 0.9011.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25555
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         1.232
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5736
_reflns_number_total             7359
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.032
_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)+(0.0286P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0867
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.016) H3(0.016) H6(0.021) H7(0.024) H8(0.021) H10(0.019)
 H11A(0.049) H11B(0.049) H11C(0.049) H12A(0.041) H12B(0.041) H12C(0.041)
 H13(0.02) H15A(0.041) H15B(0.041) H15C(0.041) H14A(0.03) H14B(0.03) H14C(0.03)
 H20(0.02) H19(0.024) H18(0.022) H22(0.019) H23A(0.041) H23B(0.041) H23C(0.041)
 H24A(0.037) H24B(0.037) H24C(0.037) H25(0.018) H27A(0.034) H27B(0.034)
 H27C(0.034) H26A(0.031) H26B(0.031) H26C(0.031) H31(0.02) H32A(0.04)
 H32B(0.04) H32C(0.04) H33A(0.039) H33B(0.039) H33C(0.039) H28(0.021)
 H30A(0.037) H30B(0.037) H30C(0.037) H29A(0.039) H29B(0.039) H29C(0.039)
 Fixed X: H2(0.8124) H3(0.9185) H6(0.9597) H7(0.7222) H8(0.5326) H10(1.0739)
 H11A(1.1678) H11B(1.2571) H11C(1.1097) H12A(1.0945) H12B(1.2476) H12C(1.1463)
 H13(0.5696) H15A(0.4373) H15B(0.3943) H15C(0.5516) H14A(0.4472) H14B(0.3363)
 H14C(0.3625) H20(1.312) H19(1.1756) H18(0.9284) H22(0.7211) H23A(0.6897)
 H23B(0.5565) H23C(0.6714) H24A(0.784) H24B(0.6199) H24C(0.744) H25(1.1776)
 H27A(1.2313) H27B(1.3658) H27C(1.371) H26A(1.423) H26B(1.4157) H26C(1.315)
 H31(0.8938) H32A(0.7463) H32B(0.8347) H32C(0.6893) H33A(1.0611) H33B(1.0606)
 H33C(0.98) H28(0.7439) H30A(0.5073) H30B(0.5048) H30C(0.5169) H29A(0.8652)
 H29B(0.719) H29C(0.7246)
 Fixed Y: H2(0.6442) H3(0.5493) H6(0.4087) H7(0.5397) H8(0.6175) H10(0.2994)
 H11A(0.2297) H11B(0.1484) H11C(0.144) H12A(0.5036) H12B(0.3722) H12C(0.4603)
 H13(0.5355) H15A(0.7967) H15B(0.7718) H15C(0.7594) H14A(0.4608) H14B(0.582)
 H14C(0.6168) H20(0.0328) H19(0.0118) H18(0.1578) H22(0.433) H23A(0.214)
 H23B(0.3529) H23C(0.2445) H24A(0.4865) H24B(0.5103) H24C(0.3741) H25(0.2729)
 H27A(0.043) H27B(0.0718) H27C(-0.0176) H26A(0.1475) H26B(0.2351) H26C(0.3108)
 H31(-0.069) H32A(-0.1778) H32B(-0.2506) H32C(-0.1062) H33A(-0.1137) H33B(-
 0.2556) H33C(-0.1785) H28(-0.0315) H30A(0.2285) H30B(0.1316) H30C(0.0795)
 H29A(0.0935) H29B(0.1368) H29C(0.2371)
 Fixed Z: H2(0.1843) H3(0.0512) H6(0.472) H7(0.5232) H8(0.441) H10(0.2685)
 H11A(0.4282) H11B(0.3494) H11C(0.3845) H12A(0.2715) H12B(0.2869) H12C(0.3611)
 H13(0.2336) H15A(0.3074) H15B(0.2242) H15C(0.2295) H14A(0.3428) H14B(0.2859)
 H14C(0.3712) H20(-0.0259) H19(-0.1179) H18(-0.1156) H22(0.0192) H23A(-0.0416)
 H23B(-0.0083) H23C(0.0519) H24A(-0.1177) H24B(-0.1054) H24C(-0.1466)
 H25(0.1315) H27A(0.1809) H27B(0.1887) H27C(0.1173) H26A(0.0167) H26B(0.0896)
 H26C(0.0167) H31(0.2647) H32A(0.3834) H32B(0.3021) H32C(0.2973) H33A(0.3579)
 H33B(0.3417) H33C(0.423) H28(0.4617) H30A(0.4182) H30B(0.4971) H30C(0.4092)
 H29A(0.4879) H29B(0.5462) H29C(0.4697)
;
_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
P1 P 0.91392(5) 0.15415(4) 0.20969(3) 0.01484(11) Uani 1 1 d . . . . .
N3 N 0.77976(14) 0.05782(13) 0.35450(8) 0.0131(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56690(5) 0.20306(5) 0.22557(3) 0.02362(11) Uani 1 1 d . . . . .
P2 P 0.73166(5) 0.20617(4) 0.29872(2) 0.01274(10) Uani 1 1 d . . . . .
N1 N 0.83304(14) 0.44626(13) 0.22129(8) 0.0109(3) Uani 1 1 d . . . . .
C2 C 0.84173(17) 0.55201(16) 0.17030(9) 0.0131(3) Uani 1 1 d . . . . .
H2 H 0.8124 0.6442 0.1843 0.016 Uiso 1 1 calc R . . . .
N2 N 0.92392(14) 0.36363(13) 0.10354(7) 0.0103(3) Uani 1 1 d . . . . .
C3 C 0.89882(17) 0.50061(16) 0.09795(10) 0.0129(3) Uani 1 1 d . . . . .
H3 H 0.9185 0.5493 0.0512 0.016 Uiso 1 1 calc R . . . .
C4 C 0.80075(17) 0.46188(16) 0.30772(9) 0.0118(3) Uani 1 1 d . . . . .
C5 C 0.91748(18) 0.41082(16) 0.35587(10) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.88371(19) 0.44156(17) 0.43713(10) 0.0174(4) Uani 1 1 d . . . . .
H6 H 0.9597 0.4087 0.4720 0.021 Uiso 1 1 calc R . . . .
C7 C 0.74233(19) 0.51862(18) 0.46783(10) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.7222 0.5397 0.5232 0.024 Uiso 1 1 calc R . . . .
C8 C 0.62959(19) 0.56546(17) 0.41878(10) 0.0176(4) Uani 1 1 d . . . . .
H8 H 0.5326 0.6175 0.4410 0.021 Uiso 1 1 calc R . . . .
C9 C 0.65600(17) 0.53754(16) 0.33726(9) 0.0128(3) Uani 1 1 d . . . . .
C10 C 1.07417(17) 0.33102(17) 0.32251(10) 0.0161(4) Uani 1 1 d . . . . .
H10 H 1.0739 0.2994 0.2685 0.019 Uiso 1 1 calc R . . . .
C11 C 1.1598(2) 0.2017(2) 0.37593(12) 0.0324(5) Uani 1 1 d . . . . .
H11A H 1.1678 0.2297 0.4282 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.2571 0.1484 0.3494 0.049 Uiso 1 1 calc GR . . . .
H11C H 1.1097 0.1440 0.3845 0.049 Uiso 1 1 calc GR . . . .
C12 C 1.1471(2) 0.4252(2) 0.30930(12) 0.0271(4) Uani 1 1 d . . . . .
H12A H 1.0945 0.5036 0.2715 0.041 Uiso 1 1 calc GR . . . .
H12B H 1.2476 0.3722 0.2869 0.041 Uiso 1 1 calc GR . . . .
H12C H 1.1463 0.4603 0.3611 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.53151(18) 0.58795(17) 0.28393(10) 0.0168(4) Uani 1 1 d . . . . .
H13 H 0.5696 0.5355 0.2336 0.020 Uiso 1 1 calc R . . . .
C15 C 0.4735(2) 0.74288(19) 0.25900(12) 0.0275(4) Uani 1 1 d . . . . .
H15A H 0.4373 0.7967 0.3074 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.3943 0.7718 0.2242 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.5516 0.7594 0.2295 0.041 Uiso 1 1 calc GR . . . .
C14 C 0.40839(18) 0.55931(18) 0.32457(11) 0.0202(4) Uani 1 1 d . . . . .
H14A H 0.4472 0.4608 0.3428 0.030 Uiso 1 1 calc GR . . . .
H14B H 0.3363 0.5820 0.2859 0.030 Uiso 1 1 calc GR . . . .
H14C H 0.3625 0.6168 0.3712 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.99456(17) 0.26787(16) 0.03948(9) 0.0113(3) Uani 1 1 d . . . . .
C21 C 1.14520(17) 0.18455(16) 0.03776(9) 0.0126(3) Uani 1 1 d . . . . .
C20 C 1.21000(18) 0.09051(17) -0.02281(10) 0.0170(4) Uani 1 1 d . . . . .
H20 H 1.3120 0.0328 -0.0259 0.020 Uiso 1 1 calc R . . . .
C19 C 1.12962(19) 0.07918(17) -0.07835(10) 0.0201(4) Uani 1 1 d . . . . .
H19 H 1.1756 0.0118 -0.1179 0.024 Uiso 1 1 calc R . . . .
C18 C 0.98251(19) 0.16554(17) -0.07647(10) 0.0185(4) Uani 1 1 d . . . . .
H18 H 0.9284 0.1578 -0.1156 0.022 Uiso 1 1 calc R . . . .
C17 C 0.91113(17) 0.26398(16) -0.01857(9) 0.0134(3) Uani 1 1 d . . . . .
C22 C 0.75036(17) 0.36293(17) -0.02224(10) 0.0155(4) Uani 1 1 d . . . . .
H22 H 0.7211 0.4330 0.0192 0.019 Uiso 1 1 calc R . . . .
C23 C 0.6589(2) 0.2868(2) -0.00340(12) 0.0274(4) Uani 1 1 d . . . . .
H23A H 0.6897 0.2140 -0.0416 0.041 Uiso 1 1 calc GR . . . .
H23B H 0.5565 0.3529 -0.0083 0.041 Uiso 1 1 calc GR . . . .
H23C H 0.6714 0.2445 0.0519 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.7220(2) 0.44040(19) -0.10547(10) 0.0250(4) Uani 1 1 d . . . . .
H24A H 0.7840 0.4865 -0.1177 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.6199 0.5103 -0.1054 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.7440 0.3741 -0.1466 0.037 Uiso 1 1 calc GR . . . .
C25 C 1.24004(17) 0.19421(17) 0.09626(10) 0.0151(4) Uani 1 1 d . . . . .
H25 H 1.1776 0.2729 0.1315 0.018 Uiso 1 1 calc R . . . .
C27 C 1.3082(2) 0.06084(18) 0.15070(11) 0.0226(4) Uani 1 1 d . . . . .
H27A H 1.2313 0.0430 0.1809 0.034 Uiso 1 1 calc GR . . . .
H27B H 1.3658 0.0718 0.1887 0.034 Uiso 1 1 calc GR . . . .
H27C H 1.3710 -0.0176 0.1173 0.034 Uiso 1 1 calc GR . . . .
C26 C 1.35912(19) 0.22463(18) 0.05073(11) 0.0206(4) Uani 1 1 d . . . . .
H26A H 1.4230 0.1475 0.0167 0.031 Uiso 1 1 calc GR . . . .
H26B H 1.4157 0.2351 0.0896 0.031 Uiso 1 1 calc GR . . . .
H26C H 1.3150 0.3108 0.0167 0.031 Uiso 1 1 calc GR . . . .
C31 C 0.86465(18) -0.08231(16) 0.32308(10) 0.0163(4) Uani 1 1 d . . . . .
H31 H 0.8938 -0.0690 0.2647 0.020 Uiso 1 1 calc R . . . .
C32 C 0.7758(2) -0.16131(18) 0.32682(12) 0.0268(4) Uani 1 1 d . . . . .
H32A H 0.7463 -0.1778 0.3834 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.8347 -0.2506 0.3021 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.6893 -0.1062 0.2973 0.040 Uiso 1 1 calc GR . . . .
C33 C 1.0040(2) -0.16488(18) 0.36519(12) 0.0262(4) Uani 1 1 d . . . . .
H33A H 1.0611 -0.1137 0.3579 0.039 Uiso 1 1 calc GR . . . .
H33B H 1.0606 -0.2556 0.3417 0.039 Uiso 1 1 calc GR . . . .
H33C H 0.9800 -0.1785 0.4230 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.70958(19) 0.06609(17) 0.43805(10) 0.0177(4) Uani 1 1 d . . . . .
H28 H 0.7439 -0.0315 0.4617 0.021 Uiso 1 1 calc R . . . .
C30 C 0.5450(2) 0.13229(19) 0.44091(11) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.5073 0.2285 0.4182 0.037 Uiso 1 1 calc GR . . . .
H30B H 0.5048 0.1316 0.4971 0.037 Uiso 1 1 calc GR . . . .
H30C H 0.5169 0.0795 0.4092 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.7590(2) 0.13997(19) 0.49008(11) 0.0257(4) Uani 1 1 d . . . . .
H29A H 0.8652 0.0935 0.4879 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.7190 0.1368 0.5462 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.7246 0.2371 0.4697 0.039 Uiso 1 1 calc GR . . . .
C1 C 0.88286(16) 0.32767(16) 0.18004(9) 0.0108(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.1518(6) . ?
P1 C1 1.7835(16) . ?
N3 P2 1.6604(14) . ?
N3 C31 1.4785(19) . ?
N3 C28 1.484(2) . ?
Cl1 P2 2.2474(6) . ?
N1 C2 1.386(2) . ?
N1 C4 1.4499(19) . ?
N1 C1 1.3748(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.336(2) . ?
N2 C3 1.383(2) . ?
N2 C16 1.4506(19) . ?
N2 C1 1.370(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C9 1.397(2) . ?
C5 C6 1.395(2) . ?
C5 C10 1.516(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(2) . ?
C9 C13 1.518(2) . ?
C10 H10 1.0000 . ?
C10 C11 1.525(2) . ?
C10 C12 1.523(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.530(2) . ?
C13 C14 1.525(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C21 1.402(2) . ?
C16 C17 1.399(2) . ?
C21 C20 1.392(2) . ?
C21 C25 1.520(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.377(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.393(2) . ?
C17 C22 1.520(2) . ?
C22 H22 1.0000 . ?
C22 C23 1.519(2) . ?
C22 C24 1.530(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C27 1.532(2) . ?
C25 C26 1.527(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.525(2) . ?
C31 C33 1.523(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C30 1.521(2) . ?
C28 C29 1.524(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 P2 97.14(5) . . ?
C31 N3 P2 124.84(11) . . ?
C31 N3 C28 117.01(13) . . ?
C28 N3 P2 117.10(10) . . ?
P1 P2 Cl1 100.90(2) . . ?
N3 P2 P1 102.04(5) . . ?
N3 P2 Cl1 101.17(5) . . ?
C2 N1 C4 120.43(12) . . ?
C1 N1 C2 110.19(13) . . ?
C1 N1 C4 128.41(13) . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.50(14) . . ?
C3 C2 H2 126.2 . . ?
C3 N2 C16 124.82(13) . . ?
C1 N2 C3 110.54(12) . . ?
C1 N2 C16 124.47(13) . . ?
C2 C3 N2 107.46(14) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C5 C4 N1 117.93(14) . . ?
C9 C4 N1 118.23(13) . . ?
C9 C4 C5 123.59(14) . . ?
C4 C5 C10 122.89(14) . . ?
C6 C5 C4 116.58(15) . . ?
C6 C5 C10 120.48(14) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.30(15) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.52(15) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.97(16) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 122.30(14) . . ?
C8 C9 C4 117.01(14) . . ?
C8 C9 C13 120.69(15) . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 112.27(15) . . ?
C5 C10 C12 110.71(14) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 111.03(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C15 111.52(14) . . ?
C9 C13 C14 111.95(14) . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 109.96(14) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C21 C16 N2 118.08(13) . . ?
C17 C16 N2 119.15(13) . . ?
C17 C16 C21 122.75(14) . . ?
C16 C21 C25 123.87(14) . . ?
C20 C21 C16 117.07(14) . . ?
C20 C21 C25 119.05(14) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.50(15) . . ?
C19 C20 H20 119.2 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.94(15) . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.56(15) . . ?
C17 C18 H18 119.2 . . ?
C16 C17 C22 123.42(14) . . ?
C18 C17 C16 117.03(14) . . ?
C18 C17 C22 119.53(14) . . ?
C17 C22 H22 108.2 . . ?
C17 C22 C24 110.27(14) . . ?
C23 C22 C17 111.58(14) . . ?
C23 C22 H22 108.2 . . ?
C23 C22 C24 110.23(14) . . ?
C24 C22 H22 108.2 . . ?
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 . . ?
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 . . ?
C21 C25 H25 108.2 . . ?
C21 C25 C27 111.64(14) . . ?
C21 C25 C26 110.87(14) . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C26 C25 C27 109.72(14) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C31 H31 106.9 . . ?
N3 C31 C32 112.60(14) . . ?
N3 C31 C33 110.89(13) . . ?
C32 C31 H31 106.9 . . ?
C33 C31 H31 106.9 . . ?
C33 C31 C32 112.13(15) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C28 H28 107.1 . . ?
N3 C28 C30 113.00(14) . . ?
N3 C28 C29 110.53(14) . . ?
C30 C28 H28 107.1 . . ?
C30 C28 C29 111.56(14) . . ?
C29 C28 H28 107.1 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C1 P1 133.55(12) . . ?
N2 C1 P1 121.87(11) . . ?
N2 C1 N1 104.29(13) . . ?

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
P2 P1 C1 N1 36.63(16) . . . . ?
P2 P1 C1 N2 -150.67(12) . . . . ?
P2 N3 C31 C32 -111.99(15) . . . . ?
P2 N3 C31 C33 121.46(14) . . . . ?
P2 N3 C28 C30 57.86(17) . . . . ?
P2 N3 C28 C29 -67.95(16) . . . . ?
N1 C2 C3 N2 0.75(17) . . . . ?
N1 C4 C5 C6 172.76(14) . . . . ?
N1 C4 C5 C10 -4.8(2) . . . . ?
N1 C4 C9 C8 -172.36(14) . . . . ?
N1 C4 C9 C13 7.7(2) . . . . ?
C2 N1 C4 C5 -93.41(18) . . . . ?
C2 N1 C4 C9 81.04(19) . . . . ?
C2 N1 C1 P1 174.57(13) . . . . ?
C2 N1 C1 N2 0.96(16) . . . . ?
N2 C16 C21 C20 178.13(14) . . . . ?
N2 C16 C21 C25 -3.5(2) . . . . ?
N2 C16 C17 C18 -176.86(15) . . . . ?
N2 C16 C17 C22 4.7(2) . . . . ?
C3 N2 C16 C21 91.97(18) . . . . ?
C3 N2 C16 C17 -86.9(2) . . . . ?
C3 N2 C1 P1 -175.04(11) . . . . ?
C3 N2 C1 N1 -0.50(16) . . . . ?
C4 N1 C2 C3 168.51(14) . . . . ?
C4 N1 C1 P1 6.0(3) . . . . ?
C4 N1 C1 N2 -167.58(14) . . . . ?
C4 C5 C6 C7 -0.1(2) . . . . ?
C4 C5 C10 C11 -134.70(17) . . . . ?
C4 C5 C10 C12 100.60(18) . . . . ?
C4 C9 C13 C15 -102.19(18) . . . . ?
C4 C9 C13 C14 134.14(16) . . . . ?
C5 C4 C9 C8 1.8(2) . . . . ?
C5 C4 C9 C13 -178.21(15) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C5 C10 C11 47.9(2) . . . . ?
C6 C5 C10 C12 -76.8(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C7 C8 C9 C4 -0.6(2) . . . . ?
C7 C8 C9 C13 179.32(16) . . . . ?
C8 C9 C13 C15 77.8(2) . . . . ?
C8 C9 C13 C14 -45.8(2) . . . . ?
C9 C4 C5 C6 -1.4(2) . . . . ?
C9 C4 C5 C10 -178.90(15) . . . . ?
C10 C5 C6 C7 177.45(16) . . . . ?
C16 N2 C3 C2 -175.56(14) . . . . ?
C16 N2 C1 P1 0.4(2) . . . . ?
C16 N2 C1 N1 174.92(13) . . . . ?
C16 C21 C20 C19 -0.4(3) . . . . ?
C16 C21 C25 C27 114.73(17) . . . . ?
C16 C21 C25 C26 -122.60(17) . . . . ?
C16 C17 C22 C23 -113.55(18) . . . . ?
C16 C17 C22 C24 123.59(17) . . . . ?
C21 C16 C17 C18 4.4(2) . . . . ?
C21 C16 C17 C22 -174.04(15) . . . . ?
C21 C20 C19 C18 2.4(3) . . . . ?
C20 C21 C25 C27 -66.9(2) . . . . ?
C20 C21 C25 C26 55.7(2) . . . . ?
C20 C19 C18 C17 -1.0(3) . . . . ?
C19 C18 C17 C16 -2.3(3) . . . . ?
C19 C18 C17 C22 176.21(16) . . . . ?
C18 C17 C22 C23 68.1(2) . . . . ?
C18 C17 C22 C24 -54.8(2) . . . . ?
C17 C16 C21 C20 -3.1(2) . . . . ?
C17 C16 C21 C25 175.28(15) . . . . ?
C25 C21 C20 C19 -178.82(16) . . . . ?
C31 N3 P2 P1 -34.10(14) . . . . ?
C31 N3 P2 Cl1 69.73(13) . . . . ?
C31 N3 C28 C30 -111.00(16) . . . . ?
C31 N3 C28 C29 123.19(15) . . . . ?
C28 N3 P2 P1 158.00(11) . . . . ?
C28 N3 P2 Cl1 -98.17(11) . . . . ?
C28 N3 C31 C32 55.92(18) . . . . ?
C28 N3 C31 C33 -70.63(19) . . . . ?
C1 N1 C2 C3 -1.10(18) . . . . ?
C1 N1 C4 C5 74.1(2) . . . . ?
C1 N1 C4 C9 -111.44(18) . . . . ?
C1 N2 C3 C2 -0.16(18) . . . . ?
C1 N2 C16 C21 -82.8(2) . . . . ?
C1 N2 C16 C17 98.38(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 1415568'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;


_audit_creation_date             2015-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C33 H50 N3 P2'
_chemical_formula_sum            'C33 H50 Cl4 Ga N3 P2'
_chemical_formula_weight         762.22
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3933(8)
_cell_length_b                   24.7035(17)
_cell_length_c                   15.9464(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.836(4)
_cell_angle_gamma                90
_cell_volume                     3938.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9233
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0538 before and 0.0457 after correction.
The Ratio of minimum to maximum transmission is 0.9360.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.563
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6344
_reflns_number_total             8040
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         8040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_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)+(0.0277P)²+2.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0769
_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(H10A)=Sof(C11B)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12B)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H10)=Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22), C25(H25), C28(H28), C31(H31), C10(H10), C10(H10A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C11A(H11A,H11B,H11C),
 C12A(H12A,H12B,H12C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F)
;
_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 0.47663(2) 0.36641(2) 0.66990(2) 0.02745(7) Uani 1 1 d . . . . .
Cl1 Cl 0.40577(6) 0.44929(2) 0.66107(4) 0.03433(14) Uani 1 1 d . . . . .
P1 P 0.76761(5) 0.06621(2) 0.70894(4) 0.02139(12) Uani 1 1 d . . . . .
N3 N 1.01836(16) 0.01341(7) 0.80891(11) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.74455(19) 0.13788(8) 0.68247(13) 0.0183(4) Uani 1 1 d . . . . .
Cl2 Cl 0.69054(5) 0.36892(2) 0.67961(5) 0.03600(15) Uani 1 1 d . . . . .
P2 P 0.96931(5) 0.07352(2) 0.76897(4) 0.01864(12) Uani 1 1 d . . . . .
N1 N 0.77371(16) 0.18298(6) 0.73250(11) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.7178(2) 0.22787(8) 0.68431(14) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.7238 0.2643 0.7042 0.030 Uiso 1 1 calc R . . . .
Cl3 Cl 0.44221(10) 0.32525(3) 0.78096(6) 0.0712(3) Uani 1 1 d . . . . .
N2 N 0.67051(16) 0.15482(6) 0.60364(11) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.6535(2) 0.21038(8) 0.60432(15) 0.0252(5) Uani 1 1 d . . . . .
H2 H 0.6053 0.2321 0.5569 0.030 Uiso 1 1 calc R . . . .
Cl4 Cl 0.37950(8) 0.32123(4) 0.55403(6) 0.0806(3) Uani 1 1 d . . . . .
C4 C 0.8516(2) 0.18633(8) 0.82287(14) 0.0211(4) Uani 1 1 d . . . . .
C5 C 0.7923(2) 0.17003(8) 0.88738(14) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.8683(3) 0.17640(9) 0.97321(16) 0.0336(6) Uani 1 1 d . . . . .
H6 H 0.8315 0.1664 1.0193 0.040 Uiso 1 1 calc R . . . .
C7 C 0.9962(3) 0.19690(10) 0.99240(16) 0.0381(6) Uani 1 1 d . . . . .
H7 H 1.0464 0.2006 1.0516 0.046 Uiso 1 1 calc R . . . .
C8 C 1.0522(2) 0.21207(9) 0.92729(16) 0.0329(6) Uani 1 1 d . . . . .
H8 H 1.1407 0.2260 0.9422 0.039 Uiso 1 1 calc R . . . .
C9 C 0.9812(2) 0.20739(8) 0.83977(14) 0.0245(5) Uani 1 1 d . . . . .
C13 C 1.0439(2) 0.22501(9) 0.76871(16) 0.0279(5) Uani 1 1 d . . . . .
H13 H 0.9884 0.2102 0.7120 0.034 Uiso 1 1 calc R . . . .
C14 C 1.0437(2) 0.28693(9) 0.76166(16) 0.0325(5) Uani 1 1 d . . . . .
H14A H 1.0859 0.2977 0.7162 0.049 Uiso 1 1 calc GR . . . .
H14B H 1.0938 0.3024 0.8176 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.9514 0.3002 0.7466 0.049 Uiso 1 1 calc GR . . . .
C15 C 1.1865(2) 0.20386(10) 0.7834(2) 0.0431(7) Uani 1 1 d . . . . .
H15A H 1.1869 0.1644 0.7892 0.065 Uiso 1 1 calc GR . . . .
H15B H 1.2442 0.2198 0.8368 0.065 Uiso 1 1 calc GR . . . .
H15C H 1.2200 0.2138 0.7337 0.065 Uiso 1 1 calc GR . . . .
C16 C 0.61083(19) 0.11869(8) 0.53201(13) 0.0192(4) Uani 1 1 d . . . . .
C17 C 0.6910(2) 0.09834(8) 0.48180(14) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.6306(2) 0.06267(9) 0.41545(15) 0.0285(5) Uani 1 1 d . . . . .
H18 H 0.6810 0.0483 0.3790 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4986(2) 0.04772(9) 0.40159(15) 0.0311(5) Uani 1 1 d . . . . .
H19 H 0.4598 0.0225 0.3568 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4224(2) 0.06896(9) 0.45191(14) 0.0282(5) Uani 1 1 d . . . . .
H20 H 0.3316 0.0583 0.4412 0.034 Uiso 1 1 calc R . . . .
C21 C 0.4760(2) 0.10586(8) 0.51820(13) 0.0221(5) Uani 1 1 d . . . . .
C22 C 0.8355(2) 0.11607(9) 0.49578(16) 0.0300(5) Uani 1 1 d . . . . .
H22 H 0.8665 0.1320 0.5556 0.036 Uiso 1 1 calc R . . . .
C23 C 0.9271(3) 0.06868(12) 0.4915(2) 0.0539(8) Uani 1 1 d . . . . .
H23A H 0.9054 0.0547 0.4318 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.9145 0.0400 0.5309 0.081 Uiso 1 1 calc GR . . . .
H23C H 1.0204 0.0809 0.5091 0.081 Uiso 1 1 calc GR . . . .
C24 C 0.8445(3) 0.16017(12) 0.43087(19) 0.0517(8) Uani 1 1 d . . . . .
H24A H 0.8122 0.1460 0.3714 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.9377 0.1718 0.4415 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.7893 0.1911 0.4379 0.078 Uiso 1 1 calc GR . . . .
C25 C 0.3890(2) 0.13094(10) 0.57032(15) 0.0302(5) Uani 1 1 d . . . . .
H25 H 0.4469 0.1554 0.6150 0.036 Uiso 1 1 calc R . . . .
C26 C 0.3304(3) 0.08868(12) 0.61812(19) 0.0484(7) Uani 1 1 d . . . . .
H26A H 0.2772 0.0628 0.5760 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.2731 0.1064 0.6495 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.4029 0.0695 0.6597 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.2790(2) 0.16544(11) 0.51156(18) 0.0420(6) Uani 1 1 d . . . . .
H27A H 0.3192 0.1925 0.4815 0.063 Uiso 1 1 calc GR . . . .
H27B H 0.2285 0.1837 0.5470 0.063 Uiso 1 1 calc GR . . . .
H27C H 0.2186 0.1422 0.4684 0.063 Uiso 1 1 calc GR . . . .
C28 C 1.1655(2) 0.00377(9) 0.84390(14) 0.0256(5) Uani 1 1 d . . . . .
H28 H 1.1788 -0.0360 0.8548 0.031 Uiso 1 1 calc R . . . .
C29 C 1.2216(3) 0.03223(13) 0.92987(18) 0.0534(8) Uani 1 1 d . . . . .
H29A H 1.3168 0.0236 0.9525 0.080 Uiso 1 1 calc GR . . . .
H29B H 1.1737 0.0202 0.9716 0.080 Uiso 1 1 calc GR . . . .
H29C H 1.2108 0.0714 0.9214 0.080 Uiso 1 1 calc GR . . . .
C30 C 1.2407(2) 0.01944(11) 0.77905(18) 0.0409(6) Uani 1 1 d . . . . .
H30A H 1.1989 0.0023 0.7228 0.061 Uiso 1 1 calc GR . . . .
H30B H 1.3338 0.0074 0.8002 0.061 Uiso 1 1 calc GR . . . .
H30C H 1.2384 0.0589 0.7720 0.061 Uiso 1 1 calc GR . . . .
C31 C 0.9281(2) -0.03370(8) 0.80323(15) 0.0275(5) Uani 1 1 d . . . . .
H31 H 0.8361 -0.0192 0.7965 0.033 Uiso 1 1 calc R . . . .
C32 C 0.9636(3) -0.06859(11) 0.88522(19) 0.0453(7) Uani 1 1 d . . . . .
H32A H 0.8903 -0.0938 0.8836 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.9779 -0.0453 0.9367 0.068 Uiso 1 1 calc GR . . . .
H32C H 1.0455 -0.0890 0.8880 0.068 Uiso 1 1 calc GR . . . .
C33 C 0.9238(3) -0.06652(9) 0.72173(18) 0.0408(6) Uani 1 1 d . . . . .
H33A H 0.8548 -0.0945 0.7140 0.061 Uiso 1 1 calc GR . . . .
H33B H 1.0110 -0.0836 0.7279 0.061 Uiso 1 1 calc GR . . . .
H33C H 0.9029 -0.0425 0.6708 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.6516(2) 0.14755(10) 0.86756(16) 0.0322(5) Uani 1 1 d . . . . .
H10 H 0.6154 0.1418 0.8033 0.039 Uiso 0.53(4) 1 calc R . P A 1
H10A H 0.6308 0.1335 0.8065 0.039 Uiso 0.47(4) 1 calc R . P A 2
C11A C 0.6521(18) 0.0916(7) 0.9175(10) 0.028(2) Uani 0.53(4) 1 d . . P A 1
H11A H 0.7151 0.0666 0.9021 0.042 Uiso 0.53(4) 1 calc GR . P A 1
H11B H 0.5621 0.0759 0.9006 0.042 Uiso 0.53(4) 1 calc GR . P A 1
H11C H 0.6793 0.0980 0.9806 0.042 Uiso 0.53(4) 1 calc GR . P A 1
C12A C 0.5615(14) 0.1870(6) 0.8996(12) 0.047(3) Uani 0.53(4) 1 d . . P A 1
H12A H 0.5959 0.1917 0.9628 0.070 Uiso 0.53(4) 1 calc GR . P A 1
H12B H 0.4704 0.1725 0.8858 0.070 Uiso 0.53(4) 1 calc GR . P A 1
H12C H 0.5605 0.2221 0.8706 0.070 Uiso 0.53(4) 1 calc GR . P A 1
C11B C 0.632(3) 0.1024(9) 0.9201(14) 0.047(4) Uani 0.47(4) 1 d . . P A 2
H11D H 0.6979 0.0741 0.9192 0.070 Uiso 0.47(4) 1 calc GR . P A 2
H11E H 0.5417 0.0878 0.8965 0.070 Uiso 0.47(4) 1 calc GR . P A 2
H11F H 0.6432 0.1145 0.9802 0.070 Uiso 0.47(4) 1 calc GR . P A 2
C12B C 0.5518(19) 0.1943(7) 0.865(2) 0.073(5) Uani 0.47(4) 1 d . . P A 2
H12D H 0.5735 0.2123 0.9222 0.110 Uiso 0.47(4) 1 calc GR . P A 2
H12E H 0.4607 0.1798 0.8518 0.110 Uiso 0.47(4) 1 calc GR . P A 2
H12F H 0.5580 0.2205 0.8204 0.110 Uiso 0.47(4) 1 calc GR . 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 Cl1 2.1673(6) . ?
Ga1 Cl2 2.1869(6) . ?
Ga1 Cl3 2.1550(8) . ?
Ga1 Cl4 2.1591(8) . ?
P1 C1 1.821(2) . ?
P1 P2 2.0611(7) . ?
N3 P2 1.6410(17) . ?
N3 C28 1.497(2) . ?
N3 C31 1.482(3) . ?
C1 N1 1.356(3) . ?
C1 N2 1.349(3) . ?
N1 C3 1.384(3) . ?
N1 C4 1.450(3) . ?
C3 C2 1.340(3) . ?
N2 C2 1.384(3) . ?
N2 C16 1.449(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.390(3) . ?
C5 C10 1.515(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.374(4) . ?
C8 C9 1.394(3) . ?
C9 C13 1.517(3) . ?
C13 C14 1.534(3) . ?
C13 C15 1.528(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.521(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.375(3) . ?
C20 C21 1.392(3) . ?
C21 C25 1.517(3) . ?
C22 C23 1.522(3) . ?
C22 C24 1.523(3) . ?
C25 C26 1.515(3) . ?
C25 C27 1.525(3) . ?
C28 C29 1.509(3) . ?
C28 C30 1.507(3) . ?
C31 C32 1.525(3) . ?
C31 C33 1.522(3) . ?
C10 C11A 1.595(17) . ?
C10 C12A 1.533(15) . ?
C10 C11B 1.44(2) . ?
C10 C12B 1.546(18) . ?

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 Cl2 107.38(2) . . ?
Cl3 Ga1 Cl1 111.68(3) . . ?
Cl3 Ga1 Cl2 110.40(3) . . ?
Cl3 Ga1 Cl4 108.40(4) . . ?
Cl4 Ga1 Cl1 111.20(3) . . ?
Cl4 Ga1 Cl2 107.70(3) . . ?
C1 P1 P2 94.32(6) . . ?
C28 N3 P2 117.78(14) . . ?
C31 N3 P2 124.23(13) . . ?
C31 N3 C28 117.58(16) . . ?
N1 C1 P1 131.96(15) . . ?
N2 C1 P1 121.55(14) . . ?
N2 C1 N1 105.81(16) . . ?
N3 P2 P1 105.66(6) . . ?
C1 N1 C3 109.84(17) . . ?
C1 N1 C4 127.33(16) . . ?
C3 N1 C4 122.83(17) . . ?
C2 C3 N1 107.16(18) . . ?
C1 N2 C2 110.00(17) . . ?
C1 N2 C16 123.78(16) . . ?
C2 N2 C16 126.08(17) . . ?
C3 C2 N2 107.19(18) . . ?
C5 C4 N1 118.50(18) . . ?
C5 C4 C9 124.1(2) . . ?
C9 C4 N1 117.36(19) . . ?
C4 C5 C10 123.2(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C10 120.3(2) . . ?
C7 C6 C5 121.0(2) . . ?
C8 C7 C6 121.0(2) . . ?
C7 C8 C9 121.1(2) . . ?
C4 C9 C13 123.35(19) . . ?
C8 C9 C4 116.2(2) . . ?
C8 C9 C13 120.4(2) . . ?
C9 C13 C14 110.40(18) . . ?
C9 C13 C15 112.5(2) . . ?
C15 C13 C14 109.52(19) . . ?
C17 C16 N2 118.64(18) . . ?
C21 C16 N2 117.40(18) . . ?
C21 C16 C17 123.95(19) . . ?
C16 C17 C22 122.12(19) . . ?
C18 C17 C16 116.65(19) . . ?
C18 C17 C22 121.2(2) . . ?
C19 C18 C17 121.0(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C21 121.2(2) . . ?
C16 C21 C25 122.96(19) . . ?
C20 C21 C16 116.5(2) . . ?
C20 C21 C25 120.57(19) . . ?
C17 C22 C23 112.1(2) . . ?
C17 C22 C24 110.36(19) . . ?
C23 C22 C24 111.4(2) . . ?
C21 C25 C27 110.5(2) . . ?
C26 C25 C21 112.1(2) . . ?
C26 C25 C27 110.9(2) . . ?
N3 C28 C29 111.49(18) . . ?
N3 C28 C30 111.83(18) . . ?
C30 C28 C29 111.1(2) . . ?
N3 C31 C32 112.99(19) . . ?
N3 C31 C33 109.95(18) . . ?
C33 C31 C32 112.0(2) . . ?
C5 C10 C11A 110.0(7) . . ?
C5 C10 C12A 109.9(5) . . ?
C5 C10 C12B 109.5(7) . . ?
C12A C10 C11A 107.7(7) . . ?
C11B C10 C5 116.3(10) . . ?
C11B C10 C12B 113.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 N1 C3 -170.57(17) . . . . ?
P1 C1 N1 C4 9.7(3) . . . . ?
P1 C1 N2 C2 171.71(15) . . . . ?
P1 C1 N2 C16 -4.2(3) . . . . ?
C1 N1 C3 C2 0.2(2) . . . . ?
C1 N1 C4 C5 -76.3(3) . . . . ?
C1 N1 C4 C9 105.5(2) . . . . ?
C1 N2 C2 C3 0.1(2) . . . . ?
C1 N2 C16 C17 -80.4(3) . . . . ?
C1 N2 C16 C21 98.9(2) . . . . ?
P2 P1 C1 N1 -54.4(2) . . . . ?
P2 P1 C1 N2 136.41(16) . . . . ?
P2 N3 C28 C29 73.2(2) . . . . ?
P2 N3 C28 C30 -51.8(2) . . . . ?
P2 N3 C31 C32 -142.19(17) . . . . ?
P2 N3 C31 C33 91.8(2) . . . . ?
N1 C1 N2 C2 0.1(2) . . . . ?
N1 C1 N2 C16 -175.84(17) . . . . ?
N1 C3 C2 N2 -0.1(2) . . . . ?
N1 C4 C5 C6 -176.98(18) . . . . ?
N1 C4 C5 C10 1.7(3) . . . . ?
N1 C4 C9 C8 177.67(18) . . . . ?
N1 C4 C9 C13 -1.8(3) . . . . ?
C3 N1 C4 C5 104.0(2) . . . . ?
C3 N1 C4 C9 -74.2(3) . . . . ?
N2 C1 N1 C3 -0.1(2) . . . . ?
N2 C1 N1 C4 -179.86(18) . . . . ?
N2 C16 C17 C18 178.22(18) . . . . ?
N2 C16 C17 C22 -4.5(3) . . . . ?
N2 C16 C21 C20 -176.85(18) . . . . ?
N2 C16 C21 C25 4.4(3) . . . . ?
C2 N2 C16 C17 104.4(2) . . . . ?
C2 N2 C16 C21 -76.4(3) . . . . ?
C4 N1 C3 C2 179.91(19) . . . . ?
C4 C5 C6 C7 -1.1(3) . . . . ?
C4 C5 C10 C11A 128.5(7) . . . . ?
C4 C5 C10 C12A -113.1(8) . . . . ?
C4 C5 C10 C11B 139.4(10) . . . . ?
C4 C5 C10 C12B -90.9(12) . . . . ?
C4 C9 C13 C14 103.5(2) . . . . ?
C4 C9 C13 C15 -133.8(2) . . . . ?
C5 C4 C9 C8 -0.4(3) . . . . ?
C5 C4 C9 C13 -179.88(19) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C5 C10 C11A -52.9(7) . . . . ?
C6 C5 C10 C12A 65.5(8) . . . . ?
C6 C5 C10 C11B -42.0(10) . . . . ?
C6 C5 C10 C12B 87.7(12) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C4 -0.3(3) . . . . ?
C7 C8 C9 C13 179.2(2) . . . . ?
C8 C9 C13 C14 -75.9(3) . . . . ?
C8 C9 C13 C15 46.8(3) . . . . ?
C9 C4 C5 C6 1.1(3) . . . . ?
C9 C4 C5 C10 179.7(2) . . . . ?
C16 N2 C2 C3 175.84(19) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C16 C17 C22 C23 137.7(2) . . . . ?
C16 C17 C22 C24 -97.5(3) . . . . ?
C16 C21 C25 C26 -120.8(2) . . . . ?
C16 C21 C25 C27 115.0(2) . . . . ?
C17 C16 C21 C20 2.4(3) . . . . ?
C17 C16 C21 C25 -176.4(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C17 C22 C23 -45.2(3) . . . . ?
C18 C17 C22 C24 79.6(3) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C16 -1.7(3) . . . . ?
C19 C20 C21 C25 177.1(2) . . . . ?
C20 C21 C25 C26 60.5(3) . . . . ?
C20 C21 C25 C27 -63.8(3) . . . . ?
C21 C16 C17 C18 -1.0(3) . . . . ?
C21 C16 C17 C22 176.3(2) . . . . ?
C22 C17 C18 C19 -178.4(2) . . . . ?
C28 N3 P2 P1 170.19(13) . . . . ?
C28 N3 C31 C32 45.3(3) . . . . ?
C28 N3 C31 C33 -80.6(2) . . . . ?
C31 N3 P2 P1 -2.27(18) . . . . ?
C31 N3 C28 C29 -113.8(2) . . . . ?
C31 N3 C28 C30 121.2(2) . . . . ?
C10 C5 C6 C7 -179.8(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c2
_database_code_depnum_ccdc_archive 'CCDC 1415569'
_audit_update_record             
;
2015-09-04 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;


_audit_creation_date             2015-09-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl4 Ga), C58 H84 N6 P4, C4 H10 O2'
_chemical_formula_sum            'C62 H94 Cl8 Ga2 N6 O2 P4'
_chemical_formula_weight         1502.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           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                   32.9377(6)
_cell_length_b                   23.6356(4)
_cell_length_c                   19.1985(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14946.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6573
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0769 before and 0.0465 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The λ/2 correction factor is 0.0015.
;
_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    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6256
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/ diisopropyl ether'
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.222
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            103106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.551
_diffrn_reflns_theta_min         1.843
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16036
_reflns_number_total             22865
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         22865
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+13.2884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          
'3 beamstop affected reflections have been omitted'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ga2Y-Cl2Y = Ga2Y-Cl4Y = Ga2Y-Cl1Y = Ga2Y-Cl3Y
 2.17035 with sigma of 0.001
 Cl2Y-Cl4Y = Cl2Y-Cl1Y = Cl2Y-Cl3Y = Cl4Y-Cl1Y = Cl4Y-Cl3Y = Cl1Y-Cl3Y
 3.5443 with sigma of 0.001
 Ga2X-Cl3X = Ga2X-Cl4X = Ga2X-Cl2X = Ga2X-Cl1X
 2.17035 with sigma of 0.001
 Cl3X-Cl4X = Cl3X-Cl2X = Cl3X-Cl1X = Cl4X-Cl2X = Cl4X-Cl1X = Cl2X-Cl1X
 3.5443 with sigma of 0.001
 Ga2Z-Cl3Z = Ga2Z-Cl2Z = Ga2Z-Cl1Z = Ga2Z-Cl4Z
 2.17035 with sigma of 0.001
 O1X-C59X \\sim O1Y-C59Y
 with sigma of 0.02
 C25-C27Y \\sim C25-C27X
 with sigma of 0.02
 C25-C26Y \\sim C25-C26X
 with sigma of 0.02
 C26X-C27X \\sim C26Y-C27Y
 with sigma of 0.02
3. Rigid bond restraints
 Ga2Y, Cl2Y, Cl4Y, Cl1Y, Cl3Y, Cl3X, Cl4X, Cl2X, Ga2X, Cl1X, Cl3Z, Cl2Z, Cl1Z,
 Ga2Z, Cl4Z
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(O1X) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ga2X) = Uanis(Ga2Y) = Uanis(Ga2Z)
Uanis(C62Y) = Uanis(C62X) = Uanis(O2X) = Uanis(O2Y) = Uanis(C61Y) = Uanis(C61X)
= Uanis(C60Y) = Uanis(C60X) = Uanis(C59X) = Uanis(C59Y)
Uanis(C26X) = Uanis(C26Y)
Uanis(C27X) = Uanis(C27Y)
5. Rigid body (RIGU) restrains
 Ga2Y, Cl2Y, Cl4Y, Cl1Y, Cl3Y, Cl3X, Cl4X, Cl2X, Ga2X, Cl1X, Cl3Z, Cl2Z, Cl1Z,
 Ga2Z, Cl4Z
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Cl3X)+Sof(Cl4X)+Sof(Cl2X)+Sof(Ga2X)+Sof(Cl1X)]+1*[Sof(Ga2Y)+Sof(Cl2Y)+
 Sof(Cl4Y)+Sof(Cl1Y)+Sof(Cl3Y)]+1*[Sof(Cl3Z)+Sof(Cl2Z)+Sof(Cl1Z)+Sof(Ga2Z)+
 Sof(Cl4Z)]=1 with esd of 0.0001
 Sof(Cl3X)=Sof(Cl4X)=Sof(Cl2X)=Sof(Ga2X)=Sof(Cl1X)=FVAR(1)
 Sof(C59X)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(O1X)=Sof(C60X)=Sof(H60C)=
 Sof(H60D)=Sof(C61X)=Sof(H61C)=Sof(H61D)=Sof(O2X)=Sof(C62X)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=1-FVAR(2)
 Sof(O1Y)=Sof(C60Y)=Sof(H60A)=Sof(H60B)=Sof(C59Y)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(O2Y)=Sof(C61Y)=Sof(H61A)=Sof(H61B)=Sof(C62Y)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=FVAR(2)
 Sof(Ga2Y)=Sof(Cl2Y)=Sof(Cl4Y)=Sof(Cl1Y)=Sof(Cl3Y)=FVAR(3)
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(4)
 1(DFIX)=1(DFIX)=FVAR(5)
 Sof(Cl3Z)=Sof(Cl2Z)=Sof(Cl1Z)=Sof(Ga2Z)=Sof(Cl4Z)=FVAR(6)
 Sof(H13A)=Sof(C15X)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14X)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(7)
 Sof(H13)=Sof(C14Y)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15Y)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=FVAR(7)
 Sof(H25A)=Sof(C26X)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27X)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(8)
 Sof(H25)=Sof(C26Y)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27Y)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(8)
7.a Ternary CH refined with riding coordinates:
 C10(H10), C51(H51), C54(H54), C22(H22), C42(H42), C39(H39), C13(H13),
 C13(H13A), C25(H25), C25(H25A)
7.b Secondary CH2 refined with riding coordinates:
 C60Y(H60A,H60B), C61Y(H61A,H61B), C60X(H60C,H60D), C61X(H61C,H61D)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C32(H32), C49(H49), C35(H35), C6(H6), C31(H31), C36(H36),
 C48(H48), C8(H8), C47(H47), C7(H7), C37(H37), C18(H18), C20(H20), C19(H19)
7.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C11(H11A,H11B,H11C), C28(H28A,H28B,H28C), C57(H57A,H57B,
 H57C), C56(H56A,H56B,H56C), C12(H12A,H12B,H12C), C44(H44A,H44B,H44C), C55(H55A,
 H55B,H55C), C43(H43A,H43B,H43C), C58(H58A,H58B,H58C), C40(H40A,H40B,H40C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C41(H41A,H41B,H41C), C52(H52A,H52B,
 H52C), C53(H53A,H53B,H53C), C59Y(H59A,H59B,H59C), C62Y(H62A,H62B,H62C),
 C59X(H59D,H59E,H59F), C62X(H62D,H62E,H62F), C14Y(H14A,H14B,H14C), C15Y(H15A,
 H15B,H15C), C15X(H15D,H15E,H15F), C14X(H14D,H14E,H14F), C26Y(H26A,H26B,H26C),
 C27Y(H27A,H27B,H27C), C26X(H26D,H26E,H26F), C27X(H27D,H27E,H27F)
;
_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
Ga1A Ga 0.65497(2) 0.01345(2) 0.72435(2) 0.02514(6) Uani 1 1 d . . . . .
P3 P 0.71181(2) 0.31886(2) 0.47573(2) 0.01398(9) Uani 1 1 d . . . . .
P4 P 0.65495(2) 0.36727(2) 0.50133(3) 0.01603(9) Uani 1 1 d . . . . .
P1 P 0.63787(2) 0.27863(2) 0.53389(2) 0.01463(9) Uani 1 1 d . . . . .
Cl1A Cl 0.69195(2) 0.07031(2) 0.66112(3) 0.02605(11) Uani 1 1 d . . . . .
P2 P 0.66984(2) 0.25010(2) 0.43586(2) 0.01522(9) Uani 1 1 d . . . . .
Cl2A Cl 0.69551(2) -0.04961(2) 0.76916(3) 0.03623(13) Uani 1 1 d . . . . .
Cl3A Cl 0.62724(2) 0.06211(3) 0.80742(3) 0.04412(15) Uani 1 1 d . . . . .
Cl4A Cl 0.60958(2) -0.02596(3) 0.65999(4) 0.0586(2) Uani 1 1 d . . . . .
N5 N 0.75490(5) 0.32563(6) 0.34908(8) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.56122(5) 0.23499(7) 0.48254(8) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.55633(5) 0.28782(7) 0.57430(8) 0.0172(3) Uani 1 1 d . . . . .
N4 N 0.73319(5) 0.40792(6) 0.38045(8) 0.0167(3) Uani 1 1 d . . . . .
N3 N 0.69242(5) 0.19010(7) 0.45816(9) 0.0220(3) Uani 1 1 d . . . . .
N6 N 0.66636(5) 0.40105(7) 0.57480(9) 0.0239(4) Uani 1 1 d . . . . .
C50 C 0.74754(6) 0.23388(8) 0.29212(9) 0.0168(4) Uani 1 1 d . . . . .
C45 C 0.76524(5) 0.26605(7) 0.34535(9) 0.0156(3) Uani 1 1 d . . . . .
C1 C 0.58280(5) 0.26911(7) 0.52544(9) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.73150(5) 0.35227(7) 0.39680(9) 0.0141(3) Uani 1 1 d . . . . .
C4 C 0.57474(6) 0.20294(8) 0.42238(10) 0.0182(4) Uani 1 1 d . . . . .
C5 C 0.57829(6) 0.14396(8) 0.42988(11) 0.0210(4) Uani 1 1 d . . . . .
C9 C 0.57888(6) 0.23151(9) 0.35907(10) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.72058(6) 0.45614(8) 0.42183(10) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.52129(6) 0.23299(9) 0.50421(11) 0.0219(4) Uani 1 1 d . . . . .
H2 H 0.5004 0.2129 0.4831 0.026 Uiso 1 1 calc R . . . .
C3 C 0.51828(6) 0.26543(9) 0.56139(11) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.4949 0.2717 0.5875 0.027 Uiso 1 1 calc R . . . .
C17 C 0.58581(6) 0.29947(9) 0.69027(10) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.56526(6) 0.32361(8) 0.63375(10) 0.0197(4) Uani 1 1 d . . . . .
C46 C 0.79531(6) 0.24568(8) 0.39038(10) 0.0178(4) Uani 1 1 d . . . . .
C38 C 0.68549(6) 0.48533(8) 0.40210(10) 0.0203(4) Uani 1 1 d . . . . .
C32 C 0.77073(6) 0.36452(8) 0.30284(10) 0.0198(4) Uani 1 1 d . . . . .
H32 H 0.7877 0.3567 0.2653 0.024 Uiso 1 1 calc R . . . .
C10 C 0.57143(6) 0.11444(8) 0.49935(11) 0.0238(4) Uani 1 1 d . . . . .
H10 H 0.5482 0.1328 0.5219 0.029 Uiso 1 1 calc R . . . .
C49 C 0.76040(6) 0.17801(8) 0.28618(11) 0.0217(4) Uani 1 1 d . . . . .
H49 H 0.7494 0.1551 0.2516 0.026 Uiso 1 1 calc R . . . .
C51 C 0.81719(6) 0.28304(9) 0.44277(10) 0.0223(4) Uani 1 1 d . . . . .
H51 H 0.8014 0.3179 0.4480 0.027 Uiso 1 1 calc R . . . .
C34 C 0.74749(6) 0.47454(8) 0.47349(10) 0.0204(4) Uani 1 1 d . . . . .
C35 C 0.73733(7) 0.52459(9) 0.50801(11) 0.0260(4) Uani 1 1 d . . . . .
H35 H 0.7539 0.5378 0.5437 0.031 Uiso 1 1 calc R . . . .
C54 C 0.71774(6) 0.25875(8) 0.24001(10) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.7068 0.2938 0.2598 0.023 Uiso 1 1 calc R . . . .
C22 C 0.59658(6) 0.23728(9) 0.69461(11) 0.0240(4) Uani 1 1 d . . . . .
H22 H 0.5924 0.2206 0.6484 0.029 Uiso 1 1 calc R . . . .
C6 C 0.58777(6) 0.11380(9) 0.36976(12) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.5912 0.0748 0.3725 0.034 Uiso 1 1 calc R . . . .
C29 C 0.68975(6) 0.14183(8) 0.41116(11) 0.0231(4) Uani 1 1 d . . . . .
H29A H 0.6739 0.1125 0.4326 0.035 Uiso 1 1 calc GR . . . .
H29B H 0.7165 0.1278 0.4015 0.035 Uiso 1 1 calc GR . . . .
H29C H 0.6770 0.1533 0.3684 0.035 Uiso 1 1 calc GR . . . .
C31 C 0.75713(6) 0.41561(8) 0.32221(10) 0.0209(4) Uani 1 1 d . . . . .
H31 H 0.7628 0.4499 0.3005 0.025 Uiso 1 1 calc R . . . .
C36 C 0.70306(7) 0.55467(9) 0.48979(12) 0.0276(5) Uani 1 1 d . . . . .
H36 H 0.6970 0.5883 0.5128 0.033 Uiso 1 1 calc R . . . .
C48 C 0.78931(6) 0.15591(8) 0.33092(11) 0.0245(4) Uani 1 1 d . . . . .
H48 H 0.7971 0.1183 0.3265 0.029 Uiso 1 1 calc R . . . .
C11 C 0.60797(7) 0.12076(9) 0.54802(12) 0.0266(4) Uani 1 1 d . . . . .
H11A H 0.6304 0.0994 0.5300 0.040 Uiso 1 1 calc GR . . . .
H11B H 0.6010 0.1069 0.5935 0.040 Uiso 1 1 calc GR . . . .
H11C H 0.6154 0.1599 0.5512 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.65803(6) 0.46571(8) 0.34339(11) 0.0238(4) Uani 1 1 d . . . . .
H42 H 0.6631 0.4253 0.3358 0.029 Uiso 1 1 calc R . . . .
C8 C 0.58742(6) 0.19834(10) 0.30061(11) 0.0250(4) Uani 1 1 d . . . . .
H8 H 0.5900 0.2156 0.2573 0.030 Uiso 1 1 calc R . . . .
C28 C 0.71295(7) 0.17838(9) 0.52372(11) 0.0242(4) Uani 1 1 d . . . . .
H28A H 0.7138 0.2122 0.5514 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.7401 0.1658 0.5145 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.6985 0.1494 0.5485 0.036 Uiso 1 1 calc GR . . . .
C57 C 0.68492(7) 0.37623(10) 0.63621(11) 0.0281(5) Uani 1 1 d . . . . .
H57A H 0.6642 0.3670 0.6695 0.042 Uiso 1 1 calc GR . . . .
H57B H 0.7036 0.4028 0.6564 0.042 Uiso 1 1 calc GR . . . .
H57C H 0.6993 0.3425 0.6233 0.042 Uiso 1 1 calc GR . . . .
C47 C 0.80665(6) 0.18914(8) 0.38215(11) 0.0221(4) Uani 1 1 d . . . . .
H47 H 0.8261 0.1736 0.4115 0.027 Uiso 1 1 calc R . . . .
C56 C 0.68220(6) 0.21957(9) 0.22390(11) 0.0267(4) Uani 1 1 d . . . . .
H56A H 0.6921 0.1858 0.2020 0.040 Uiso 1 1 calc GR . . . .
H56B H 0.6636 0.2384 0.1932 0.040 Uiso 1 1 calc GR . . . .
H56C H 0.6685 0.2099 0.2664 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.59215(7) 0.14053(10) 0.30607(12) 0.0294(5) Uani 1 1 d . . . . .
H7 H 0.5983 0.1193 0.2666 0.035 Uiso 1 1 calc R . . . .
C21 C 0.54945(7) 0.37904(9) 0.63316(12) 0.0276(5) Uani 1 1 d . . . . .
C37 C 0.67752(7) 0.53543(8) 0.43770(12) 0.0254(4) Uani 1 1 d . . . . .
H37 H 0.6546 0.5564 0.4262 0.030 Uiso 1 1 calc R . . . .
C18 C 0.59310(7) 0.33473(10) 0.74727(12) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.6071 0.3207 0.7857 0.036 Uiso 1 1 calc R . . . .
C12 C 0.56112(7) 0.05168(9) 0.49150(14) 0.0328(5) Uani 1 1 d . . . . .
H12A H 0.5384 0.0475 0.4607 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.5544 0.0362 0.5363 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.5841 0.0320 0.4726 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.78695(6) 0.44448(9) 0.49068(11) 0.0239(4) Uani 1 1 d . . . . .
H39 H 0.7899 0.4126 0.4584 0.029 Uiso 1 1 calc R . . . .
C44 C 0.61291(7) 0.47286(10) 0.36062(13) 0.0320(5) Uani 1 1 d . . . . .
H44A H 0.6064 0.4509 0.4011 0.048 Uiso 1 1 calc GR . . . .
H44B H 0.5968 0.4602 0.3219 0.048 Uiso 1 1 calc GR . . . .
H44C H 0.6073 0.5120 0.3696 0.048 Uiso 1 1 calc GR . . . .
C55 C 0.73987(7) 0.27368(10) 0.17228(11) 0.0283(5) Uani 1 1 d . . . . .
H55A H 0.7627 0.2976 0.1825 0.043 Uiso 1 1 calc GR . . . .
H55B H 0.7216 0.2932 0.1416 0.043 Uiso 1 1 calc GR . . . .
H55C H 0.7492 0.2396 0.1502 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.66797(8) 0.49686(10) 0.27547(12) 0.0328(5) Uani 1 1 d . . . . .
H43A H 0.6614 0.5362 0.2804 0.049 Uiso 1 1 calc GR . . . .
H43B H 0.6524 0.4809 0.2381 0.049 Uiso 1 1 calc GR . . . .
H43C H 0.6964 0.4929 0.2654 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.57379(7) 0.29509(10) 0.35243(12) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.5839 0.3096 0.3970 0.038 Uiso 0.574(18) 1 calc R . P A 1
H13A H 0.5735 0.3148 0.3973 0.038 Uiso 0.426(18) 1 calc R . P A 2
C20 C 0.55793(8) 0.41169(10) 0.69163(13) 0.0369(6) Uani 1 1 d . . . . .
H20 H 0.5487 0.4488 0.6934 0.044 Uiso 1 1 calc R . . . .
C58 C 0.64847(7) 0.45680(9) 0.58656(12) 0.0307(5) Uani 1 1 d . . . . .
H58A H 0.6373 0.4708 0.5437 0.046 Uiso 1 1 calc GR . . . .
H58B H 0.6690 0.4823 0.6030 0.046 Uiso 1 1 calc GR . . . .
H58C H 0.6273 0.4539 0.6207 0.046 Uiso 1 1 calc GR . . . .
C40 C 0.82336(7) 0.48365(10) 0.48031(13) 0.0295(5) Uani 1 1 d . . . . .
H40A H 0.8230 0.4985 0.4338 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.8480 0.4628 0.4876 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.8219 0.5143 0.5130 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.57975(7) 0.39032(11) 0.74727(13) 0.0380(6) Uani 1 1 d . . . . .
H19 H 0.5855 0.4135 0.7851 0.046 Uiso 1 1 calc R . . . .
C23 C 0.64087(7) 0.22702(11) 0.71556(12) 0.0326(5) Uani 1 1 d . . . . .
H23A H 0.6585 0.2453 0.6828 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.6463 0.1871 0.7158 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.6455 0.2422 0.7612 0.049 Uiso 1 1 calc GR . . . .
C25 C 0.52320(7) 0.40136(10) 0.57344(14) 0.0350(5) Uani 1 1 d D U . . .
H25 H 0.5069 0.3692 0.5577 0.042 Uiso 0.822(9) 1 calc R . P B 1
H25A H 0.5137 0.3717 0.5417 0.042 Uiso 0.178(9) 1 calc R . P B 2
C24 C 0.56799(7) 0.20752(11) 0.74565(14) 0.0370(5) Uani 1 1 d . . . . .
H24A H 0.5719 0.2227 0.7915 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.5737 0.1677 0.7460 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.5404 0.2135 0.7314 0.056 Uiso 1 1 calc GR . . . .
C41 C 0.78661(7) 0.42063(10) 0.56482(12) 0.0326(5) Uani 1 1 d . . . . .
H41A H 0.7825 0.4509 0.5974 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.8121 0.4024 0.5742 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.7650 0.3936 0.5693 0.049 Uiso 1 1 calc GR . . . .
C52 C 0.82076(8) 0.25595(12) 0.51371(12) 0.0394(6) Uani 1 1 d . . . . .
H52A H 0.7942 0.2462 0.5304 0.059 Uiso 1 1 calc GR . . . .
H52B H 0.8333 0.2821 0.5454 0.059 Uiso 1 1 calc GR . . . .
H52C H 0.8371 0.2224 0.5104 0.059 Uiso 1 1 calc GR . . . .
C53 C 0.85893(9) 0.29913(14) 0.41585(14) 0.0527(8) Uani 1 1 d . . . . .
H53A H 0.8749 0.2656 0.4095 0.079 Uiso 1 1 calc GR . . . .
H53B H 0.8721 0.3235 0.4489 0.079 Uiso 1 1 calc GR . . . .
H53C H 0.8562 0.3185 0.3721 0.079 Uiso 1 1 calc GR . . . .
Ga2Y Ga 0.90650(5) 0.14414(5) 0.58456(8) 0.0300(3) Uani 0.530(2) 1 d D U P C 1
Cl2Y Cl 0.92560(13) 0.22940(8) 0.6108(2) 0.0354(8) Uani 0.530(2) 1 d D U P C 1
Cl4Y Cl 0.84707(7) 0.12796(17) 0.62888(14) 0.0337(6) Uani 0.530(2) 1 d D U P C
1
Cl1Y Cl 0.90391(8) 0.13511(13) 0.47212(9) 0.0420(6) Uani 0.530(2) 1 d D U P C 1
Cl3Y Cl 0.94983(8) 0.08382(11) 0.62654(14) 0.0623(8) Uani 0.530(2) 1 d D U P C
1
O1Y O 0.4792(2) 0.1284(3) 0.4331(3) 0.0418(12) Uani 0.784(3) 1 d D . P D 1
C60Y C 0.44276(14) 0.11916(19) 0.4627(2) 0.0414(4) Uani 0.784(3) 1 d . . P D 1
H60A H 0.4273 0.0921 0.4354 0.050 Uiso 0.784(3) 1 calc R . P D 1
H60B H 0.4275 0.1542 0.4652 0.050 Uiso 0.784(3) 1 calc R . P D 1
C59Y C 0.47425(15) 0.1341(2) 0.3596(2) 0.0414(4) Uani 0.784(3) 1 d D . P D 1
H59A H 0.4674 0.0981 0.3398 0.062 Uiso 0.784(3) 1 calc GR . P D 1
H59B H 0.4991 0.1474 0.3394 0.062 Uiso 0.784(3) 1 calc GR . P D 1
H59C H 0.4529 0.1607 0.3501 0.062 Uiso 0.784(3) 1 calc GR . P D 1
O2Y O 0.47062(7) 0.13758(10) 0.57569(12) 0.0414(4) Uani 0.784(3) 1 d . . P D 1
C61Y C 0.45034(12) 0.09671(17) 0.5336(2) 0.0414(4) Uani 0.784(3) 1 d . . P D 1
H61A H 0.4247 0.0866 0.5552 0.050 Uiso 0.784(3) 1 calc R . P D 1
H61B H 0.4668 0.0628 0.5305 0.050 Uiso 0.784(3) 1 calc R . P D 1
C62Y C 0.48548(10) 0.11422(17) 0.63879(19) 0.0414(4) Uani 0.784(3) 1 d . . P D
1
H62A H 0.5058 0.0863 0.6286 0.062 Uiso 0.784(3) 1 calc GR . P D 1
H62B H 0.4635 0.0968 0.6638 0.062 Uiso 0.784(3) 1 calc GR . P D 1
H62C H 0.4972 0.1437 0.6668 0.062 Uiso 0.784(3) 1 calc GR . P D 1
Cl3X Cl 0.97403(13) 0.1045(2) 0.5910(3) 0.0688(18) Uani 0.1628(13) 1 d D U P E
2
Cl4X Cl 0.86780(14) 0.1123(2) 0.6190(2) 0.0679(18) Uani 0.1628(13) 1 d D U P E
2
Cl2X Cl 0.92508(16) 0.23797(11) 0.5967(4) 0.036(2) Uani 0.1628(13) 1 d D U P E
2
Ga2X Ga 0.91894(7) 0.15018(9) 0.56517(14) 0.0300(3) Uani 0.1628(13) 1 d D U P E
2
Cl1X Cl 0.90884(15) 0.1461(3) 0.45348(14) 0.0368(15) Uani 0.1628(13) 1 d D U P
E 2
C59X C 0.4789(5) 0.1421(9) 0.3495(8) 0.0414(4) Uani 0.216(3) 1 d D . P D 2
H59D H 0.4609 0.1153 0.3282 0.062 Uiso 0.216(3) 1 calc GR . P D 2
H59E H 0.5057 0.1374 0.3308 0.062 Uiso 0.216(3) 1 calc GR . P D 2
H59F H 0.4695 0.1798 0.3402 0.062 Uiso 0.216(3) 1 calc GR . P D 2
O1X O 0.4798(7) 0.1330(8) 0.4218(8) 0.020(3) Uani 0.216(3) 1 d D U P D 2
C60X C 0.4435(5) 0.1083(7) 0.4773(9) 0.0414(4) Uani 0.216(3) 1 d . . P D 2
H60C H 0.4184 0.1277 0.4661 0.050 Uiso 0.216(3) 1 calc R . P D 2
H60D H 0.4393 0.0686 0.4666 0.050 Uiso 0.216(3) 1 calc R . P D 2
C61X C 0.4493(4) 0.1127(6) 0.5522(7) 0.0414(4) Uani 0.216(3) 1 d . . P D 2
H61C H 0.4523 0.1522 0.5651 0.050 Uiso 0.216(3) 1 calc R . P D 2
H61D H 0.4257 0.0977 0.5761 0.050 Uiso 0.216(3) 1 calc R . P D 2
O2X O 0.4838(2) 0.0827(4) 0.5719(5) 0.0414(4) Uani 0.216(3) 1 d . . P D 2
C62X C 0.4888(4) 0.0827(6) 0.6450(7) 0.0414(4) Uani 0.216(3) 1 d . . P D 2
H62D H 0.5011 0.1177 0.6593 0.062 Uiso 0.216(3) 1 calc GR . P D 2
H62E H 0.5060 0.0517 0.6583 0.062 Uiso 0.216(3) 1 calc GR . P D 2
H62F H 0.4628 0.0788 0.6671 0.062 Uiso 0.216(3) 1 calc GR . P D 2
Cl3Z Cl 0.94383(12) 0.07832(17) 0.6583(2) 0.0563(11) Uani 0.308(2) 1 d D U P F
3
Cl2Z Cl 0.9194(3) 0.22543(13) 0.6100(4) 0.0358(13) Uani 0.308(2) 1 d D U P F 3
Cl1Z Cl 0.90820(18) 0.1197(3) 0.49173(17) 0.0697(17) Uani 0.308(2) 1 d D U P F
3
Ga2Z Ga 0.90430(10) 0.13623(11) 0.60282(13) 0.0300(3) Uani 0.308(2) 1 d D U P F
3
Cl4Z Cl 0.84392(12) 0.1232(3) 0.6450(3) 0.0283(7) Uani 0.308(2) 1 d D U P F 3
C14Y C 0.5986(5) 0.3235(7) 0.3017(8) 0.050(4) Uani 0.574(18) 1 d . . P A 1
H14A H 0.6261 0.3104 0.3054 0.075 Uiso 0.574(18) 1 calc GR . P A 1
H14B H 0.5978 0.3636 0.3100 0.075 Uiso 0.574(18) 1 calc GR . P A 1
H14C H 0.5885 0.3157 0.2558 0.075 Uiso 0.574(18) 1 calc GR . P A 1
C15Y C 0.53237(16) 0.3155(3) 0.3498(7) 0.049(3) Uani 0.574(18) 1 d . . P A 1
H15A H 0.5196 0.3021 0.3080 0.074 Uiso 0.574(18) 1 calc GR . P A 1
H15B H 0.5324 0.3561 0.3501 0.074 Uiso 0.574(18) 1 calc GR . P A 1
H15C H 0.5177 0.3018 0.3896 0.074 Uiso 0.574(18) 1 calc GR . P A 1
C15X C 0.5294(2) 0.2993(4) 0.3092(7) 0.043(3) Uani 0.426(18) 1 d . . P A 2
H15D H 0.5322 0.2821 0.2641 0.065 Uiso 0.426(18) 1 calc GR . P A 2
H15E H 0.5219 0.3383 0.3037 0.065 Uiso 0.426(18) 1 calc GR . P A 2
H15F H 0.5087 0.2799 0.3350 0.065 Uiso 0.426(18) 1 calc GR . P A 2
C14X C 0.6059(6) 0.3198(7) 0.2992(7) 0.024(2) Uani 0.426(18) 1 d . . P A 2
H14D H 0.6327 0.3159 0.3182 0.035 Uiso 0.426(18) 1 calc GR . P A 2
H14E H 0.6003 0.3591 0.2910 0.035 Uiso 0.426(18) 1 calc GR . P A 2
H14F H 0.6043 0.2994 0.2560 0.035 Uiso 0.426(18) 1 calc GR . P A 2
C26Y C 0.4930(2) 0.4463(2) 0.5963(6) 0.0427(11) Uani 0.822(9) 1 d D . P B 1
H26A H 0.4791 0.4337 0.6374 0.064 Uiso 0.822(9) 1 calc GR . P B 1
H26B H 0.4737 0.4527 0.5597 0.064 Uiso 0.822(9) 1 calc GR . P B 1
H26C H 0.5072 0.4809 0.6062 0.064 Uiso 0.822(9) 1 calc GR . P B 1
C27Y C 0.54734(11) 0.4203(2) 0.5108(2) 0.0454(12) Uani 0.822(9) 1 d D . P B 1
H27A H 0.5632 0.4530 0.5228 0.068 Uiso 0.822(9) 1 calc GR . P B 1
H27B H 0.5291 0.4297 0.4735 0.068 Uiso 0.822(9) 1 calc GR . P B 1
H27C H 0.5651 0.3903 0.4962 0.068 Uiso 0.822(9) 1 calc GR . P B 1
C26X C 0.4892(12) 0.4377(13) 0.603(3) 0.0427(11) Uani 0.178(9) 1 d D . P B 2
H26D H 0.4705 0.4142 0.6280 0.064 Uiso 0.178(9) 1 calc GR . P B 2
H26E H 0.4752 0.4561 0.5652 0.064 Uiso 0.178(9) 1 calc GR . P B 2
H26F H 0.5003 0.4656 0.6336 0.064 Uiso 0.178(9) 1 calc GR . P B 2
C27X C 0.5543(5) 0.4462(9) 0.5373(11) 0.0454(12) Uani 0.178(9) 1 d D . P B 2
H27D H 0.5637 0.4726 0.5717 0.068 Uiso 0.178(9) 1 calc GR . P B 2
H27E H 0.5405 0.4662 0.5008 0.068 Uiso 0.178(9) 1 calc GR . P B 2
H27F H 0.5771 0.4261 0.5182 0.068 Uiso 0.178(9) 1 calc GR . P B 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
Ga1A Cl1A 2.1824(5) . ?
Ga1A Cl2A 2.1784(6) . ?
Ga1A Cl3A 2.1680(7) . ?
Ga1A Cl4A 2.1517(6) . ?
P3 P4 2.2489(7) . ?
P3 P2 2.2668(7) . ?
P3 C30 1.8278(18) . ?
P4 P1 2.2575(7) . ?
P4 N6 1.6639(17) . ?
P1 P2 2.2597(7) . ?
P1 C1 1.8348(18) . ?
P2 N3 1.6576(17) . ?
N5 C45 1.450(2) . ?
N5 C30 1.353(2) . ?
N5 C32 1.380(2) . ?
N1 C1 1.354(2) . ?
N1 C4 1.451(2) . ?
N1 C2 1.380(2) . ?
N2 C1 1.355(2) . ?
N2 C3 1.383(2) . ?
N2 C16 1.451(2) . ?
N4 C30 1.353(2) . ?
N4 C33 1.450(2) . ?
N4 C31 1.380(2) . ?
N3 C29 1.457(2) . ?
N3 C28 1.455(3) . ?
N6 C57 1.452(3) . ?
N6 C58 1.461(3) . ?
C50 C45 1.401(3) . ?
C50 C49 1.392(3) . ?
C50 C54 1.520(3) . ?
C45 C46 1.400(3) . ?
C4 C5 1.406(3) . ?
C4 C9 1.397(3) . ?
C5 C10 1.522(3) . ?
C5 C6 1.392(3) . ?
C9 C8 1.397(3) . ?
C9 C13 1.517(3) . ?
C33 C38 1.398(3) . ?
C33 C34 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(3) . ?
C3 H3 0.9300 . ?
C17 C16 1.400(3) . ?
C17 C22 1.514(3) . ?
C17 C18 1.396(3) . ?
C16 C21 1.410(3) . ?
C46 C51 1.520(3) . ?
C46 C47 1.396(3) . ?
C38 C42 1.518(3) . ?
C38 C37 1.392(3) . ?
C32 H32 0.9300 . ?
C32 C31 1.341(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.529(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.385(3) . ?
C51 H51 0.9800 . ?
C51 C52 1.510(3) . ?
C51 C53 1.517(3) . ?
C34 C35 1.397(3) . ?
C34 C39 1.518(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(3) . ?
C54 H54 0.9800 . ?
C54 C56 1.524(3) . ?
C54 C55 1.532(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.532(3) . ?
C22 C24 1.530(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.384(3) . ?
C48 H48 0.9300 . ?
C48 C47 1.382(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C42 H42 0.9800 . ?
C42 C44 1.532(3) . ?
C42 C43 1.533(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.379(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C47 H47 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C7 H7 0.9300 . ?
C21 C20 1.391(3) . ?
C21 C25 1.530(3) . ?
C37 H37 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.386(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C39 H39 0.9800 . ?
C39 C40 1.528(3) . ?
C39 C41 1.531(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 C14Y 1.439(15) . ?
C13 C15Y 1.448(6) . ?
C13 C15X 1.686(11) . ?
C13 C14X 1.584(17) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C19 H19 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 C26Y 1.519(5) . ?
C25 C27Y 1.510(4) . ?
C25 C26X 1.520(16) . ?
C25 C27X 1.628(14) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
Ga2Y Cl2Y 2.1702(10) . ?
Ga2Y Cl4Y 2.1684(10) . ?
Ga2Y Cl1Y 2.1711(10) . ?
Ga2Y Cl3Y 2.1724(10) . ?
O1Y C60Y 1.345(8) . ?
O1Y C59Y 1.428(5) . ?
C60Y H60A 0.9700 . ?
C60Y H60B 0.9700 . ?
C60Y C61Y 1.483(6) . ?
C59Y H59A 0.9600 . ?
C59Y H59B 0.9600 . ?
C59Y H59C 0.9600 . ?
O2Y C61Y 1.425(4) . ?
O2Y C62Y 1.418(4) . ?
C61Y H61A 0.9700 . ?
C61Y H61B 0.9700 . ?
C62Y H62A 0.9600 . ?
C62Y H62B 0.9600 . ?
C62Y H62C 0.9600 . ?
Cl3X Ga2X 2.1692(11) . ?
Cl4X Ga2X 2.1694(11) . ?
Cl2X Ga2X 2.1707(11) . ?
Ga2X Cl1X 2.1721(11) . ?
C59X H59D 0.9600 . ?
C59X H59E 0.9600 . ?
C59X H59F 0.9600 . ?
C59X O1X 1.405(15) . ?
O1X C60X 1.71(3) . ?
C60X H60C 0.9700 . ?
C60X H60D 0.9700 . ?
C60X C61X 1.45(2) . ?
C61X H61C 0.9700 . ?
C61X H61D 0.9700 . ?
C61X O2X 1.393(17) . ?
O2X C62X 1.414(15) . ?
C62X H62D 0.9600 . ?
C62X H62E 0.9600 . ?
C62X H62F 0.9600 . ?
Cl3Z Ga2Z 2.1691(11) . ?
Cl2Z Ga2Z 2.1708(11) . ?
Cl1Z Ga2Z 2.1719(12) . ?
Ga2Z Cl4Z 2.1688(11) . ?
C14Y H14A 0.9600 . ?
C14Y H14B 0.9600 . ?
C14Y H14C 0.9600 . ?
C15Y H15A 0.9600 . ?
C15Y H15B 0.9600 . ?
C15Y H15C 0.9600 . ?
C15X H15D 0.9600 . ?
C15X H15E 0.9600 . ?
C15X H15F 0.9600 . ?
C14X H14D 0.9600 . ?
C14X H14E 0.9600 . ?
C14X H14F 0.9600 . ?
C26Y H26A 0.9600 . ?
C26Y H26B 0.9600 . ?
C26Y H26C 0.9600 . ?
C27Y H27A 0.9600 . ?
C27Y H27B 0.9600 . ?
C27Y H27C 0.9600 . ?
C26X H26D 0.9600 . ?
C26X H26E 0.9600 . ?
C26X H26F 0.9600 . ?
C27X H27D 0.9600 . ?
C27X H27E 0.9600 . ?
C27X H27F 0.9600 . ?

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
Cl2A Ga1A Cl1A 107.39(2) . . ?
Cl3A Ga1A Cl1A 108.52(3) . . ?
Cl3A Ga1A Cl2A 109.32(3) . . ?
Cl4A Ga1A Cl1A 109.56(3) . . ?
Cl4A Ga1A Cl2A 110.89(3) . . ?
Cl4A Ga1A Cl3A 111.06(3) . . ?
P4 P3 P2 86.03(2) . . ?
C30 P3 P4 104.88(6) . . ?
C30 P3 P2 104.25(6) . . ?
P3 P4 P1 78.23(2) . . ?
N6 P4 P3 103.97(7) . . ?
N6 P4 P1 105.48(7) . . ?
P4 P1 P2 85.99(2) . . ?
C1 P1 P4 109.62(6) . . ?
C1 P1 P2 110.51(6) . . ?
P1 P2 P3 77.82(2) . . ?
N3 P2 P3 104.62(6) . . ?
N3 P2 P1 104.44(6) . . ?
C30 N5 C45 128.25(15) . . ?
C30 N5 C32 109.93(15) . . ?
C32 N5 C45 121.75(15) . . ?
C1 N1 C4 129.32(16) . . ?
C1 N1 C2 109.71(16) . . ?
C2 N1 C4 120.96(16) . . ?
C1 N2 C3 109.53(16) . . ?
C1 N2 C16 127.20(16) . . ?
C3 N2 C16 123.22(16) . . ?
C30 N4 C33 128.69(15) . . ?
C30 N4 C31 109.84(15) . . ?
C31 N4 C33 120.26(15) . . ?
C29 N3 P2 118.86(14) . . ?
C28 N3 P2 126.50(13) . . ?
C28 N3 C29 114.49(16) . . ?
C57 N6 P4 126.13(14) . . ?
C57 N6 C58 114.12(17) . . ?
C58 N6 P4 118.22(15) . . ?
C45 C50 C54 122.62(16) . . ?
C49 C50 C45 116.63(17) . . ?
C49 C50 C54 120.64(17) . . ?
C50 C45 N5 117.73(16) . . ?
C46 C45 N5 118.00(16) . . ?
C46 C45 C50 123.92(17) . . ?
N1 C1 P1 130.22(14) . . ?
N1 C1 N2 106.12(15) . . ?
N2 C1 P1 122.33(13) . . ?
N5 C30 P3 124.23(13) . . ?
N5 C30 N4 105.78(15) . . ?
N4 C30 P3 128.81(14) . . ?
C5 C4 N1 117.48(17) . . ?
C9 C4 N1 118.03(17) . . ?
C9 C4 C5 124.06(18) . . ?
C4 C5 C10 122.13(18) . . ?
C6 C5 C4 116.19(19) . . ?
C6 C5 C10 121.68(18) . . ?
C4 C9 C8 116.56(19) . . ?
C4 C9 C13 122.74(18) . . ?
C8 C9 C13 120.69(19) . . ?
C38 C33 N4 118.45(17) . . ?
C38 C33 C34 124.20(17) . . ?
C34 C33 N4 116.81(17) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.29(17) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.34(17) . . ?
C2 C3 H3 126.3 . . ?
C16 C17 C22 123.47(18) . . ?
C18 C17 C16 116.6(2) . . ?
C18 C17 C22 119.7(2) . . ?
C17 C16 N2 118.03(17) . . ?
C17 C16 C21 124.29(19) . . ?
C21 C16 N2 117.43(18) . . ?
C45 C46 C51 122.95(17) . . ?
C47 C46 C45 116.65(18) . . ?
C47 C46 C51 120.27(17) . . ?
C33 C38 C42 122.89(17) . . ?
C37 C38 C33 116.28(19) . . ?
C37 C38 C42 120.78(18) . . ?
N5 C32 H32 126.4 . . ?
C31 C32 N5 107.17(16) . . ?
C31 C32 H32 126.4 . . ?
C5 C10 H10 107.5 . . ?
C5 C10 C11 111.93(16) . . ?
C5 C10 C12 113.03(18) . . ?
C11 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C12 C10 C11 109.24(18) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 C50 121.09(18) . . ?
C48 C49 H49 119.5 . . ?
C46 C51 H51 107.8 . . ?
C52 C51 C46 112.80(18) . . ?
C52 C51 H51 107.8 . . ?
C52 C51 C53 110.06(19) . . ?
C53 C51 C46 110.47(18) . . ?
C53 C51 H51 107.8 . . ?
C33 C34 C39 123.44(17) . . ?
C35 C34 C33 116.59(19) . . ?
C35 C34 C39 119.91(19) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(2) . . ?
C36 C35 H35 119.6 . . ?
C50 C54 H54 108.0 . . ?
C50 C54 C56 113.24(16) . . ?
C50 C54 C55 109.92(16) . . ?
C56 C54 H54 108.0 . . ?
C56 C54 C55 109.45(17) . . ?
C55 C54 H54 108.0 . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 113.03(18) . . ?
C17 C22 C24 109.70(18) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 110.19(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.5(2) . . ?
C7 C6 H6 119.3 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C31 H31 126.4 . . ?
C32 C31 N4 107.27(16) . . ?
C32 C31 H31 126.4 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.77(19) . . ?
C37 C36 H36 119.6 . . ?
C49 C48 H48 119.6 . . ?
C47 C48 C49 120.74(18) . . ?
C47 C48 H48 119.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C38 C42 H42 107.8 . . ?
C38 C42 C44 112.59(18) . . ?
C38 C42 C43 110.96(17) . . ?
C44 C42 H42 107.8 . . ?
C44 C42 C43 109.77(18) . . ?
C43 C42 H42 107.8 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8 119.4 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C57 H57A 109.5 . . ?
N6 C57 H57B 109.5 . . ?
N6 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.92(19) . . ?
C48 C47 H47 119.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C16 C21 C25 122.4(2) . . ?
C20 C21 C16 115.8(2) . . ?
C20 C21 C25 121.8(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 H37 119.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 C39 H39 107.8 . . ?
C34 C39 C40 111.11(17) . . ?
C34 C39 C41 111.61(18) . . ?
C40 C39 H39 107.8 . . ?
C40 C39 C41 110.49(18) . . ?
C41 C39 H39 107.8 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C9 C13 H13 103.6 . . ?
C9 C13 H13A 113.5 . . ?
C9 C13 C15X 101.3(4) . . ?
C9 C13 C14X 110.2(7) . . ?
C14Y C13 C9 117.2(7) . . ?
C14Y C13 H13 103.6 . . ?
C14Y C13 C15Y 110.8(7) . . ?
C15Y C13 C9 115.9(3) . . ?
C15Y C13 H13 103.6 . . ?
C15X C13 H13A 113.5 . . ?
C14X C13 H13A 113.5 . . ?
C14X C13 C15X 103.9(7) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.7(2) . . ?
C19 C20 H20 119.2 . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
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 . . ?
C21 C25 H25 105.9 . . ?
C21 C25 H25A 113.6 . . ?
C21 C25 C27X 100.8(7) . . ?
C26Y C25 C21 113.2(6) . . ?
C26Y C25 H25 105.9 . . ?
C27Y C25 C21 113.7(2) . . ?
C27Y C25 H25 105.9 . . ?
C27Y C25 C26Y 111.5(4) . . ?
C26X C25 C21 110(3) . . ?
C26X C25 H25A 113.6 . . ?
C26X C25 C27X 104.8(12) . . ?
C27X C25 H25A 113.6 . . ?
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 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 . . ?
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 . . ?
Cl2Y Ga2Y Cl1Y 109.46(5) . . ?
Cl2Y Ga2Y Cl3Y 109.46(5) . . ?
Cl4Y Ga2Y Cl2Y 109.55(5) . . ?
Cl4Y Ga2Y Cl1Y 109.71(5) . . ?
Cl4Y Ga2Y Cl3Y 109.38(5) . . ?
Cl1Y Ga2Y Cl3Y 109.28(5) . . ?
C60Y O1Y C59Y 109.3(5) . . ?
O1Y C60Y H60A 110.3 . . ?
O1Y C60Y H60B 110.3 . . ?
O1Y C60Y C61Y 107.2(4) . . ?
H60A C60Y H60B 108.5 . . ?
C61Y C60Y H60A 110.3 . . ?
C61Y C60Y H60B 110.3 . . ?
O1Y C59Y H59A 109.5 . . ?
O1Y C59Y H59B 109.5 . . ?
O1Y C59Y H59C 109.5 . . ?
H59A C59Y H59B 109.5 . . ?
H59A C59Y H59C 109.5 . . ?
H59B C59Y H59C 109.5 . . ?
C62Y O2Y C61Y 112.4(3) . . ?
C60Y C61Y H61A 109.5 . . ?
C60Y C61Y H61B 109.5 . . ?
O2Y C61Y C60Y 110.9(3) . . ?
O2Y C61Y H61A 109.5 . . ?
O2Y C61Y H61B 109.5 . . ?
H61A C61Y H61B 108.0 . . ?
O2Y C62Y H62A 109.5 . . ?
O2Y C62Y H62B 109.5 . . ?
O2Y C62Y H62C 109.5 . . ?
H62A C62Y H62B 109.5 . . ?
H62A C62Y H62C 109.5 . . ?
H62B C62Y H62C 109.5 . . ?
Cl3X Ga2X Cl4X 109.59(6) . . ?
Cl3X Ga2X Cl2X 109.52(6) . . ?
Cl3X Ga2X Cl1X 109.38(6) . . ?
Cl4X Ga2X Cl2X 109.50(6) . . ?
Cl4X Ga2X Cl1X 109.45(6) . . ?
Cl2X Ga2X Cl1X 109.39(6) . . ?
H59D C59X H59E 109.5 . . ?
H59D C59X H59F 109.5 . . ?
H59E C59X H59F 109.5 . . ?
O1X C59X H59D 109.5 . . ?
O1X C59X H59E 109.5 . . ?
O1X C59X H59F 109.5 . . ?
C59X O1X C60X 130.9(19) . . ?
O1X C60X H60C 107.3 . . ?
O1X C60X H60D 107.3 . . ?
H60C C60X H60D 106.9 . . ?
C61X C60X O1X 120.0(15) . . ?
C61X C60X H60C 107.3 . . ?
C61X C60X H60D 107.3 . . ?
C60X C61X H61C 109.7 . . ?
C60X C61X H61D 109.7 . . ?
H61C C61X H61D 108.2 . . ?
O2X C61X C60X 109.8(12) . . ?
O2X C61X H61C 109.7 . . ?
O2X C61X H61D 109.7 . . ?
C61X O2X C62X 111.5(10) . . ?
O2X C62X H62D 109.5 . . ?
O2X C62X H62E 109.5 . . ?
O2X C62X H62F 109.5 . . ?
H62D C62X H62E 109.5 . . ?
H62D C62X H62F 109.5 . . ?
H62E C62X H62F 109.5 . . ?
Cl3Z Ga2Z Cl2Z 116.34(18) . . ?
Cl3Z Ga2Z Cl1Z 109.48(19) . . ?
Cl2Z Ga2Z Cl1Z 102.90(19) . . ?
Cl4Z Ga2Z Cl3Z 106.11(17) . . ?
Cl4Z Ga2Z Cl2Z 108.96(16) . . ?
Cl4Z Ga2Z Cl1Z 113.27(16) . . ?
C13 C14Y H14A 109.5 . . ?
C13 C14Y H14B 109.5 . . ?
C13 C14Y H14C 109.5 . . ?
H14A C14Y H14B 109.5 . . ?
H14A C14Y H14C 109.5 . . ?
H14B C14Y H14C 109.5 . . ?
C13 C15Y H15A 109.5 . . ?
C13 C15Y H15B 109.5 . . ?
C13 C15Y H15C 109.5 . . ?
H15A C15Y H15B 109.5 . . ?
H15A C15Y H15C 109.5 . . ?
H15B C15Y H15C 109.5 . . ?
C13 C15X H15D 109.5 . . ?
C13 C15X H15E 109.5 . . ?
C13 C15X H15F 109.5 . . ?
H15D C15X H15E 109.5 . . ?
H15D C15X H15F 109.5 . . ?
H15E C15X H15F 109.5 . . ?
C13 C14X H14D 109.5 . . ?
C13 C14X H14E 109.5 . . ?
C13 C14X H14F 109.5 . . ?
H14D C14X H14E 109.5 . . ?
H14D C14X H14F 109.5 . . ?
H14E C14X H14F 109.5 . . ?
C25 C26Y H26A 109.5 . . ?
C25 C26Y H26B 109.5 . . ?
C25 C26Y H26C 109.5 . . ?
H26A C26Y H26B 109.5 . . ?
H26A C26Y H26C 109.5 . . ?
H26B C26Y H26C 109.5 . . ?
C25 C27Y H27A 109.5 . . ?
C25 C27Y H27B 109.5 . . ?
C25 C27Y H27C 109.5 . . ?
H27A C27Y H27B 109.5 . . ?
H27A C27Y H27C 109.5 . . ?
H27B C27Y H27C 109.5 . . ?
C25 C26X H26D 109.5 . . ?
C25 C26X H26E 109.5 . . ?
C25 C26X H26F 109.5 . . ?
H26D C26X H26E 109.5 . . ?
H26D C26X H26F 109.5 . . ?
H26E C26X H26F 109.5 . . ?
C25 C27X H27D 109.5 . . ?
C25 C27X H27E 109.5 . . ?
C25 C27X H27F 109.5 . . ?
H27D C27X H27E 109.5 . . ?
H27D C27X H27F 109.5 . . ?
H27E C27X H27F 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
P3 P4 N6 C57 -48.32(18) . . . . ?
P3 P4 N6 C58 146.65(14) . . . . ?
P3 P2 N3 C29 -143.99(14) . . . . ?
P3 P2 N3 C28 40.78(18) . . . . ?
P4 P3 C30 N5 -153.45(14) . . . . ?
P4 P3 C30 N4 40.74(18) . . . . ?
P4 P1 C1 N1 114.49(16) . . . . ?
P4 P1 C1 N2 -80.57(15) . . . . ?
P1 P4 N6 C57 33.09(19) . . . . ?
P1 P4 N6 C58 -131.93(14) . . . . ?
P1 P2 N3 C29 135.11(14) . . . . ?
P1 P2 N3 C28 -40.12(18) . . . . ?
P2 P3 C30 N5 -63.82(16) . . . . ?
P2 P3 C30 N4 130.37(16) . . . . ?
P2 P1 C1 N1 21.39(19) . . . . ?
P2 P1 C1 N2 -173.68(13) . . . . ?
N5 C45 C46 C51 0.3(3) . . . . ?
N5 C45 C46 C47 -175.54(16) . . . . ?
N5 C32 C31 N4 0.3(2) . . . . ?
N1 C4 C5 C10 -4.5(3) . . . . ?
N1 C4 C5 C6 174.42(17) . . . . ?
N1 C4 C9 C8 -172.91(17) . . . . ?
N1 C4 C9 C13 6.1(3) . . . . ?
N1 C2 C3 N2 0.7(2) . . . . ?
N2 C16 C21 C20 178.72(18) . . . . ?
N2 C16 C21 C25 1.0(3) . . . . ?
N4 C33 C38 C42 5.6(3) . . . . ?
N4 C33 C38 C37 -171.95(17) . . . . ?
N4 C33 C34 C35 173.18(17) . . . . ?
N4 C33 C34 C39 -4.1(3) . . . . ?
C50 C45 C46 C51 173.44(18) . . . . ?
C50 C45 C46 C47 -2.4(3) . . . . ?
C50 C49 C48 C47 -1.0(3) . . . . ?
C45 N5 C30 P3 7.6(3) . . . . ?
C45 N5 C30 N4 176.19(17) . . . . ?
C45 N5 C32 C31 -176.85(17) . . . . ?
C45 C50 C49 C48 -0.1(3) . . . . ?
C45 C50 C54 C56 -139.06(19) . . . . ?
C45 C50 C54 C55 98.2(2) . . . . ?
C45 C46 C51 C52 135.0(2) . . . . ?
C45 C46 C51 C53 -101.3(2) . . . . ?
C45 C46 C47 C48 1.2(3) . . . . ?
C1 N1 C4 C5 106.2(2) . . . . ?
C1 N1 C4 C9 -80.9(2) . . . . ?
C1 N1 C2 C3 -0.8(2) . . . . ?
C1 N2 C3 C2 -0.3(2) . . . . ?
C1 N2 C16 C17 -74.2(2) . . . . ?
C1 N2 C16 C21 111.3(2) . . . . ?
C30 N5 C45 C50 108.6(2) . . . . ?
C30 N5 C45 C46 -77.9(2) . . . . ?
C30 N5 C32 C31 0.2(2) . . . . ?
C30 N4 C33 C38 -107.9(2) . . . . ?
C30 N4 C33 C34 80.2(2) . . . . ?
C30 N4 C31 C32 -0.7(2) . . . . ?
C4 N1 C1 P1 -11.8(3) . . . . ?
C4 N1 C1 N2 -178.58(17) . . . . ?
C4 N1 C2 C3 178.49(17) . . . . ?
C4 C5 C10 C11 -77.7(2) . . . . ?
C4 C5 C10 C12 158.46(19) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C4 C9 C8 C7 -1.1(3) . . . . ?
C4 C9 C13 C14Y 146.4(8) . . . . ?
C4 C9 C13 C15Y -79.6(6) . . . . ?
C4 C9 C13 C15X -108.9(4) . . . . ?
C4 C9 C13 C14X 141.6(6) . . . . ?
C5 C4 C9 C8 -0.6(3) . . . . ?
C5 C4 C9 C13 178.37(19) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C9 C4 C5 C10 -176.85(18) . . . . ?
C9 C4 C5 C6 2.1(3) . . . . ?
C9 C8 C7 C6 1.2(3) . . . . ?
C33 N4 C30 P3 1.4(3) . . . . ?
C33 N4 C30 N5 -166.43(17) . . . . ?
C33 N4 C31 C32 167.78(17) . . . . ?
C33 C38 C42 C44 139.45(19) . . . . ?
C33 C38 C42 C43 -97.1(2) . . . . ?
C33 C38 C37 C36 -0.2(3) . . . . ?
C33 C34 C35 C36 -2.0(3) . . . . ?
C33 C34 C39 C40 120.5(2) . . . . ?
C33 C34 C39 C41 -115.7(2) . . . . ?
C2 N1 C1 P1 167.46(15) . . . . ?
C2 N1 C1 N2 0.7(2) . . . . ?
C2 N1 C4 C5 -72.9(2) . . . . ?
C2 N1 C4 C9 99.9(2) . . . . ?
C3 N2 C1 P1 -168.34(14) . . . . ?
C3 N2 C1 N1 -0.3(2) . . . . ?
C3 N2 C16 C17 102.8(2) . . . . ?
C3 N2 C16 C21 -71.7(2) . . . . ?
C17 C16 C21 C20 4.6(3) . . . . ?
C17 C16 C21 C25 -173.1(2) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C16 N2 C1 P1 9.0(3) . . . . ?
C16 N2 C1 N1 177.05(17) . . . . ?
C16 N2 C3 C2 -177.69(18) . . . . ?
C16 C17 C22 C23 131.8(2) . . . . ?
C16 C17 C22 C24 -104.8(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C16 C21 C20 C19 -1.4(3) . . . . ?
C16 C21 C25 C26Y 150.8(3) . . . . ?
C16 C21 C25 C27Y -80.5(3) . . . . ?
C16 C21 C25 C26X 140.6(15) . . . . ?
C16 C21 C25 C27X -109.3(9) . . . . ?
C38 C33 C34 C35 1.8(3) . . . . ?
C38 C33 C34 C39 -175.52(18) . . . . ?
C32 N5 C45 C50 -74.9(2) . . . . ?
C32 N5 C45 C46 98.6(2) . . . . ?
C32 N5 C30 P3 -169.16(14) . . . . ?
C32 N5 C30 N4 -0.6(2) . . . . ?
C10 C5 C6 C7 176.99(19) . . . . ?
C49 C50 C45 N5 174.99(16) . . . . ?
C49 C50 C45 C46 1.9(3) . . . . ?
C49 C50 C54 C56 44.9(2) . . . . ?
C49 C50 C54 C55 -77.9(2) . . . . ?
C49 C48 C47 C46 0.4(3) . . . . ?
C51 C46 C47 C48 -174.76(19) . . . . ?
C34 C33 C38 C42 176.89(18) . . . . ?
C34 C33 C38 C37 -0.7(3) . . . . ?
C34 C35 C36 C37 1.2(3) . . . . ?
C35 C34 C39 C40 -56.8(3) . . . . ?
C35 C34 C39 C41 67.0(2) . . . . ?
C35 C36 C37 C38 0.0(3) . . . . ?
C54 C50 C45 N5 -1.2(3) . . . . ?
C54 C50 C45 C46 -174.35(17) . . . . ?
C54 C50 C49 C48 176.21(18) . . . . ?
C22 C17 C16 N2 -4.3(3) . . . . ?
C22 C17 C16 C21 169.77(19) . . . . ?
C22 C17 C18 C19 -173.3(2) . . . . ?
C6 C5 C10 C11 103.4(2) . . . . ?
C6 C5 C10 C12 -20.4(3) . . . . ?
C31 N4 C30 P3 168.64(14) . . . . ?
C31 N4 C30 N5 0.8(2) . . . . ?
C31 N4 C33 C38 86.0(2) . . . . ?
C31 N4 C33 C34 -85.8(2) . . . . ?
C42 C38 C37 C36 -177.90(19) . . . . ?
C8 C9 C13 C14Y -34.7(8) . . . . ?
C8 C9 C13 C15Y 99.3(6) . . . . ?
C8 C9 C13 C15X 70.1(4) . . . . ?
C8 C9 C13 C14X -39.5(7) . . . . ?
C47 C46 C51 C52 -49.2(3) . . . . ?
C47 C46 C51 C53 74.4(3) . . . . ?
C21 C20 C19 C18 -1.7(4) . . . . ?
C37 C38 C42 C44 -43.1(3) . . . . ?
C37 C38 C42 C43 80.4(2) . . . . ?
C18 C17 C16 N2 -178.59(17) . . . . ?
C18 C17 C16 C21 -4.5(3) . . . . ?
C18 C17 C22 C23 -54.1(3) . . . . ?
C18 C17 C22 C24 69.3(2) . . . . ?
C39 C34 C35 C36 175.43(19) . . . . ?
C13 C9 C8 C7 179.9(2) . . . . ?
C20 C21 C25 C26Y -26.7(4) . . . . ?
C20 C21 C25 C27Y 101.9(3) . . . . ?
C20 C21 C25 C26X -37.0(15) . . . . ?
C20 C21 C25 C27X 73.1(9) . . . . ?
C25 C21 C20 C19 176.3(2) . . . . ?
O1Y C60Y C61Y O2Y 63.8(5) . . . . ?
C59Y O1Y C60Y C61Y 163.4(5) . . . . ?
C62Y O2Y C61Y C60Y -168.3(3) . . . . ?
C59X O1X C60X C61X -168(2) . . . . ?
O1X C60X C61X O2X -60.7(19) . . . . ?
C60X C61X O2X C62X -175.8(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 1415570'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C39 H51 N2 P2'
_chemical_formula_sum            'C39 H51 Cl4 Ga N2 P2'
_chemical_formula_weight         821.28
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5864(5)
_cell_length_b                   16.4856(8)
_cell_length_c                   24.2540(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.366(2)
_cell_angle_gamma                90
_cell_volume                     4134.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    101.1
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.9549
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1616 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.8095.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_exptl_crystal_size_max          0.992
_exptl_crystal_size_mid          0.541
_exptl_crystal_size_min          0.526
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            78415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_min         2.321
_diffrn_ambient_temperature      101.1
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10392
_reflns_number_total             12547
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         12547
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.081
_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)+(0.0273P)²+4.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C25(H25), C13(H13), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C8(H8), C20(H20), C2(H2), C7(H7), C18(H18), C29(H29),
 C19(H19), C31(H31), C30(H30), C33(H33), C32(H32)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C39(H39A,H39B,H39C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C24(H24A,
 H24B,H24C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_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 0.88420(2) 0.57529(2) 0.34714(2) 0.01371(5) Uani 1 1 d . . . . .
P1 P 0.56743(4) 0.15111(3) 0.41425(2) 0.01029(8) Uani 1 1 d . . . . .
Cl2 Cl 0.94820(5) 0.51626(3) 0.42815(2) 0.02296(10) Uani 1 1 d . . . . .
P2 P 0.50037(4) 0.10115(3) 0.32741(2) 0.01250(9) Uani 1 1 d . . . . .
Cl1 Cl 0.92846(5) 0.49337(3) 0.28307(2) 0.02123(10) Uani 1 1 d . . . . .
Cl4 Cl 0.98185(5) 0.69055(3) 0.34517(2) 0.02744(11) Uani 1 1 d . . . . .
Cl3 Cl 0.67560(5) 0.59345(3) 0.33031(2) 0.02862(12) Uani 1 1 d . . . . .
N1 N 0.72200(13) 0.26692(9) 0.37513(6) 0.0111(3) Uani 1 1 d . . . . .
N2 N 0.56599(14) 0.32776(8) 0.40283(6) 0.0111(3) Uani 1 1 d . . . . .
C4 C 0.81257(15) 0.20585(10) 0.36414(7) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.61395(15) 0.25382(10) 0.39504(7) 0.0103(3) Uani 1 1 d . . . . .
C10 C 0.71540(16) 0.22169(11) 0.25839(7) 0.0137(3) Uani 1 1 d . . . . .
H10 H 0.6406 0.2443 0.2726 0.016 Uiso 1 1 calc R . . . .
C5 C 0.81003(16) 0.18492(11) 0.30808(8) 0.0130(3) Uani 1 1 d . . . . .
C35 C 0.35543(16) 0.08095(10) 0.43712(8) 0.0140(3) Uani 1 1 d . . . . .
C21 C 0.33709(17) 0.35947(10) 0.39714(8) 0.0159(3) Uani 1 1 d . . . . .
C34 C 0.40587(16) 0.16570(10) 0.43228(8) 0.0135(3) Uani 1 1 d . . . . .
H34A H 0.4145 0.1953 0.4684 0.016 Uiso 1 1 calc R . . . .
H34B H 0.3472 0.1965 0.4022 0.016 Uiso 1 1 calc R . . . .
C9 C 0.90269(16) 0.17477(11) 0.41038(8) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.90285(17) 0.12970(12) 0.29853(8) 0.0186(4) Uani 1 1 d . . . . .
H6 H 0.9040 0.1136 0.2610 0.022 Uiso 1 1 calc R . . . .
C28 C 0.57866(17) 0.00089(11) 0.33572(8) 0.0149(3) Uani 1 1 d . . . . .
C16 C 0.46079(17) 0.34701(10) 0.43060(8) 0.0130(3) Uani 1 1 d . . . . .
C3 C 0.64364(18) 0.38727(10) 0.38721(8) 0.0157(3) Uani 1 1 d . . . . .
H3 H 0.6308 0.4442 0.3885 0.019 Uiso 1 1 calc R . . . .
C11 C 0.66337(19) 0.15875(12) 0.21289(8) 0.0196(4) Uani 1 1 d . . . . .
H11A H 0.7328 0.1419 0.1944 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.5925 0.1825 0.1849 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.6315 0.1115 0.2303 0.029 Uiso 1 1 calc GR . . . .
C8 C 0.99351(18) 0.11996(13) 0.39816(9) 0.0216(4) Uani 1 1 d . . . . .
H8 H 1.0563 0.0974 0.4282 0.026 Uiso 1 1 calc R . . . .
C36 C 0.32223(16) 0.03661(11) 0.38997(8) 0.0151(3) Uani 1 1 d . . . . .
C37 C 0.33326(16) 0.07388(11) 0.33423(8) 0.0156(3) Uani 1 1 d . . . . .
H37A H 0.2794 0.1235 0.3282 0.019 Uiso 1 1 calc R . . . .
H37B H 0.2967 0.0353 0.3037 0.019 Uiso 1 1 calc R . . . .
C20 C 0.23997(19) 0.37878(12) 0.42573(10) 0.0231(4) Uani 1 1 d . . . . .
H20 H 0.1546 0.3883 0.4049 0.028 Uiso 1 1 calc R . . . .
C25 C 0.30850(18) 0.35520(11) 0.33324(8) 0.0193(4) Uani 1 1 d . . . . .
H25 H 0.3800 0.3243 0.3218 0.023 Uiso 1 1 calc R . . . .
C2 C 0.74094(18) 0.34915(11) 0.36985(8) 0.0158(3) Uani 1 1 d . . . . .
H2 H 0.8095 0.3742 0.3565 0.019 Uiso 1 1 calc R . . . .
C17 C 0.49150(19) 0.35341(11) 0.48946(8) 0.0173(4) Uani 1 1 d . . . . .
C7 C 0.99367(18) 0.09794(13) 0.34330(9) 0.0234(4) Uani 1 1 d . . . . .
H7 H 1.0566 0.0606 0.3361 0.028 Uiso 1 1 calc R . . . .
C12 C 0.7793(2) 0.29154(12) 0.23252(9) 0.0219(4) Uani 1 1 d . . . . .
H12A H 0.8042 0.3345 0.2607 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.7180 0.3133 0.1997 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.8563 0.2714 0.2206 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.90621(18) 0.20131(13) 0.47081(8) 0.0205(4) Uani 1 1 d . . . . .
H13 H 0.8184 0.2221 0.4726 0.025 Uiso 1 1 calc R . . . .
C18 C 0.3895(2) 0.37159(12) 0.51548(9) 0.0243(4) Uani 1 1 d . . . . .
H18 H 0.4052 0.3753 0.5555 0.029 Uiso 1 1 calc R . . . .
C29 C 0.70684(19) -0.00855(12) 0.36384(8) 0.0210(4) Uani 1 1 d . . . . .
H29 H 0.7532 0.0367 0.3822 0.025 Uiso 1 1 calc R . . . .
C39 C 0.2758(2) -0.04997(12) 0.38831(10) 0.0242(4) Uani 1 1 d . . . . .
H39A H 0.3442 -0.0862 0.3815 0.036 Uiso 1 1 calc GR . . . .
H39B H 0.1989 -0.0562 0.3579 0.036 Uiso 1 1 calc GR . . . .
H39C H 0.2541 -0.0638 0.4245 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.3066(2) 0.44133(13) 0.30879(9) 0.0268(4) Uani 1 1 d . . . . .
H26A H 0.2402 0.4736 0.3213 0.040 Uiso 1 1 calc GR . . . .
H26B H 0.2870 0.4385 0.2675 0.040 Uiso 1 1 calc GR . . . .
H26C H 0.3914 0.4668 0.3220 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.2659(2) 0.38431(12) 0.48398(10) 0.0273(5) Uani 1 1 d . . . . .
H19 H 0.1979 0.3970 0.5026 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7021(2) -0.15009(13) 0.33922(11) 0.0316(5) Uani 1 1 d . . . . .
H31 H 0.7431 -0.2016 0.3413 0.038 Uiso 1 1 calc R . . . .
C38 C 0.35110(19) 0.05486(12) 0.49613(9) 0.0219(4) Uani 1 1 d . . . . .
H38A H 0.4371 0.0610 0.5206 0.033 Uiso 1 1 calc GR . . . .
H38B H 0.3243 -0.0021 0.4958 0.033 Uiso 1 1 calc GR . . . .
H38C H 0.2891 0.0887 0.5104 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.6277(2) 0.34205(12) 0.52479(8) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.6886 0.3398 0.4985 0.027 Uiso 1 1 calc R . . . .
C23 C 0.6407(2) 0.26237(13) 0.55819(9) 0.0289(5) Uani 1 1 d . . . . .
H23A H 0.5752 0.2605 0.5812 0.043 Uiso 1 1 calc GR . . . .
H23B H 0.7271 0.2593 0.5828 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.6283 0.2165 0.5319 0.043 Uiso 1 1 calc GR . . . .
C30 C 0.7679(2) -0.08343(13) 0.36539(9) 0.0282(5) Uani 1 1 d . . . . .
H30 H 0.8557 -0.0888 0.3846 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5147(2) -0.06635(13) 0.30763(11) 0.0280(5) Uani 1 1 d . . . . .
H33 H 0.4284 -0.0608 0.2866 0.034 Uiso 1 1 calc R . . . .
C27 C 0.1804(2) 0.31183(13) 0.30839(10) 0.0301(5) Uani 1 1 d . . . . .
H27A H 0.1777 0.2598 0.3277 0.045 Uiso 1 1 calc GR . . . .
H27B H 0.1739 0.3023 0.2680 0.045 Uiso 1 1 calc GR . . . .
H27C H 0.1079 0.3457 0.3137 0.045 Uiso 1 1 calc GR . . . .
C24 C 0.6671(3) 0.41361(14) 0.56481(11) 0.0392(6) Uani 1 1 d . . . . .
H24A H 0.6577 0.4642 0.5431 0.059 Uiso 1 1 calc GR . . . .
H24B H 0.7575 0.4071 0.5847 0.059 Uiso 1 1 calc GR . . . .
H24C H 0.6116 0.4154 0.5923 0.059 Uiso 1 1 calc GR . . . .
C15 C 1.0028(3) 0.27029(17) 0.48760(10) 0.0410(6) Uani 1 1 d . . . . .
H15A H 1.0893 0.2518 0.4851 0.062 Uiso 1 1 calc GR . . . .
H15B H 1.0035 0.2870 0.5264 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.9776 0.3164 0.4621 0.062 Uiso 1 1 calc GR . . . .
C14 C 0.9387(2) 0.13100(16) 0.51274(10) 0.0336(5) Uani 1 1 d . . . . .
H14A H 0.8796 0.0857 0.5002 0.050 Uiso 1 1 calc GR . . . .
H14B H 0.9292 0.1490 0.5502 0.050 Uiso 1 1 calc GR . . . .
H14C H 1.0279 0.1134 0.5147 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.5758(2) -0.14092(14) 0.31007(12) 0.0375(6) Uani 1 1 d . . . . .
H32 H 0.5303 -0.1863 0.2915 0.045 Uiso 1 1 calc R . . . .


_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 Cl2 2.1672(5) . ?
Ga1 Cl1 2.1840(5) . ?
Ga1 Cl4 2.1685(5) . ?
Ga1 Cl3 2.1787(5) . ?
P1 P2 2.2312(6) . ?
P1 C1 1.8506(17) . ?
P1 C34 1.8695(18) . ?
P2 C28 1.8406(18) . ?
P2 C37 1.8667(18) . ?
N1 C4 1.454(2) . ?
N1 C1 1.351(2) . ?
N1 C2 1.380(2) . ?
N2 C1 1.349(2) . ?
N2 C16 1.455(2) . ?
N2 C3 1.384(2) . ?
C4 C5 1.397(2) . ?
C4 C9 1.404(2) . ?
C10 H10 1.0000 . ?
C10 C5 1.519(2) . ?
C10 C11 1.529(3) . ?
C10 C12 1.536(3) . ?
C5 C6 1.395(2) . ?
C35 C34 1.509(2) . ?
C35 C36 1.339(3) . ?
C35 C38 1.505(3) . ?
C21 C16 1.400(2) . ?
C21 C20 1.395(3) . ?
C21 C25 1.516(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C9 C8 1.397(3) . ?
C9 C13 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(3) . ?
C28 C29 1.391(3) . ?
C28 C33 1.398(3) . ?
C16 C17 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.349(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C7 1.379(3) . ?
C36 C37 1.512(3) . ?
C36 C39 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.537(3) . ?
C25 C27 1.538(3) . ?
C2 H2 0.9500 . ?
C17 C18 1.395(3) . ?
C17 C22 1.523(3) . ?
C7 H7 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C15 1.525(3) . ?
C13 C14 1.532(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 H19 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(3) . ?
C31 C32 1.380(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.534(3) . ?
C22 C24 1.528(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C30 H30 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32 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
Cl2 Ga1 Cl1 107.12(2) . . ?
Cl2 Ga1 Cl4 110.82(2) . . ?
Cl2 Ga1 Cl3 109.82(2) . . ?
Cl4 Ga1 Cl1 110.50(2) . . ?
Cl4 Ga1 Cl3 110.14(2) . . ?
Cl3 Ga1 Cl1 108.36(2) . . ?
C1 P1 P2 98.52(6) . . ?
C1 P1 C34 104.32(8) . . ?
C34 P1 P2 98.40(6) . . ?
C28 P2 P1 100.56(6) . . ?
C28 P2 C37 100.78(8) . . ?
C37 P2 P1 96.97(6) . . ?
C1 N1 C4 126.66(14) . . ?
C1 N1 C2 109.95(14) . . ?
C2 N1 C4 123.26(14) . . ?
C1 N2 C16 127.60(14) . . ?
C1 N2 C3 109.81(14) . . ?
C3 N2 C16 122.05(14) . . ?
C5 C4 N1 118.26(15) . . ?
C5 C4 C9 123.72(16) . . ?
C9 C4 N1 117.91(16) . . ?
N1 C1 P1 121.84(12) . . ?
N2 C1 P1 131.53(13) . . ?
N2 C1 N1 106.16(14) . . ?
C5 C10 H10 108.2 . . ?
C5 C10 C11 112.10(15) . . ?
C5 C10 C12 110.50(15) . . ?
C11 C10 H10 108.2 . . ?
C11 C10 C12 109.64(15) . . ?
C12 C10 H10 108.2 . . ?
C4 C5 C10 123.06(15) . . ?
C6 C5 C4 117.08(16) . . ?
C6 C5 C10 119.82(16) . . ?
C36 C35 C34 118.12(16) . . ?
C36 C35 C38 126.90(17) . . ?
C38 C35 C34 114.96(16) . . ?
C16 C21 C25 122.89(16) . . ?
C20 C21 C16 116.28(18) . . ?
C20 C21 C25 120.80(17) . . ?
P1 C34 H34A 110.8 . . ?
P1 C34 H34B 110.8 . . ?
C35 C34 P1 104.82(11) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C4 C9 C13 122.43(17) . . ?
C8 C9 C4 116.57(17) . . ?
C8 C9 C13 120.95(16) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.68(18) . . ?
C7 C6 H6 119.7 . . ?
C29 C28 P2 121.55(14) . . ?
C29 C28 C33 118.04(17) . . ?
C33 C28 P2 119.94(15) . . ?
C21 C16 N2 118.51(16) . . ?
C17 C16 N2 117.10(15) . . ?
C17 C16 C21 124.38(17) . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.06(15) . . ?
C2 C3 H3 126.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.20(17) . . ?
C7 C8 H8 119.4 . . ?
C35 C36 C37 119.04(16) . . ?
C35 C36 C39 124.34(18) . . ?
C39 C36 C37 116.62(16) . . ?
P2 C37 H37A 108.4 . . ?
P2 C37 H37B 108.4 . . ?
C36 C37 P2 115.67(12) . . ?
C36 C37 H37A 108.4 . . ?
C36 C37 H37B 108.4 . . ?
H37A C37 H37B 107.4 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.13(19) . . ?
C19 C20 H20 119.4 . . ?
C21 C25 H25 108.1 . . ?
C21 C25 C26 109.56(16) . . ?
C21 C25 C27 112.87(17) . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C27 109.92(16) . . ?
C27 C25 H25 108.1 . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.02(15) . . ?
C3 C2 H2 126.5 . . ?
C16 C17 C22 123.38(17) . . ?
C18 C17 C16 116.40(18) . . ?
C18 C17 C22 120.22(18) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.74(18) . . ?
C8 C7 H7 119.6 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 108.0 . . ?
C9 C13 C15 110.38(17) . . ?
C9 C13 C14 112.17(18) . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 110.17(18) . . ?
C14 C13 H13 108.0 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.80(19) . . ?
C30 C29 H29 119.6 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C19 H19 119.6 . . ?
C18 C19 C20 120.75(18) . . ?
C18 C19 H19 119.6 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.1(2) . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 111.71(17) . . ?
C17 C22 C24 111.08(19) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C24 C22 C23 110.13(17) . . ?
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 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.7 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?

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
P1 P2 C28 C29 -44.52(17) . . . . ?
P1 P2 C28 C33 143.46(16) . . . . ?
P1 P2 C37 C36 -40.85(13) . . . . ?
P2 P1 C1 N1 -73.83(13) . . . . ?
P2 P1 C1 N2 115.12(16) . . . . ?
P2 P1 C34 C35 68.40(12) . . . . ?
P2 C28 C29 C30 -174.21(17) . . . . ?
P2 C28 C33 C32 175.22(19) . . . . ?
N1 C4 C5 C10 -1.3(2) . . . . ?
N1 C4 C5 C6 176.36(16) . . . . ?
N1 C4 C9 C8 -176.15(16) . . . . ?
N1 C4 C9 C13 1.4(3) . . . . ?
N2 C16 C17 C18 -179.76(16) . . . . ?
N2 C16 C17 C22 0.6(3) . . . . ?
N2 C3 C2 N1 -0.1(2) . . . . ?
C4 N1 C1 P1 2.2(2) . . . . ?
C4 N1 C1 N2 175.25(15) . . . . ?
C4 N1 C2 C3 -175.58(16) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C4 C9 C8 C7 0.0(3) . . . . ?
C4 C9 C13 C15 -94.1(2) . . . . ?
C4 C9 C13 C14 142.65(18) . . . . ?
C1 P1 C34 C35 169.48(12) . . . . ?
C1 N1 C4 C5 105.1(2) . . . . ?
C1 N1 C4 C9 -78.5(2) . . . . ?
C1 N1 C2 C3 0.5(2) . . . . ?
C1 N2 C16 C21 -97.7(2) . . . . ?
C1 N2 C16 C17 83.6(2) . . . . ?
C1 N2 C3 C2 -0.3(2) . . . . ?
C10 C5 C6 C7 177.33(18) . . . . ?
C5 C4 C9 C8 0.0(3) . . . . ?
C5 C4 C9 C13 177.54(17) . . . . ?
C5 C6 C7 C8 0.4(3) . . . . ?
C35 C36 C37 P2 63.9(2) . . . . ?
C21 C16 C17 C18 1.6(3) . . . . ?
C21 C16 C17 C22 -178.10(17) . . . . ?
C21 C20 C19 C18 0.7(3) . . . . ?
C34 P1 C1 N1 -174.83(13) . . . . ?
C34 P1 C1 N2 14.12(18) . . . . ?
C34 C35 C36 C37 -1.6(2) . . . . ?
C34 C35 C36 C39 177.30(16) . . . . ?
C9 C4 C5 C10 -177.42(16) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
C9 C8 C7 C6 -0.2(3) . . . . ?
C28 P2 C37 C36 61.34(15) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C28 C33 C32 C31 -1.4(4) . . . . ?
C16 N2 C1 P1 1.0(3) . . . . ?
C16 N2 C1 N1 -171.04(15) . . . . ?
C16 N2 C3 C2 171.89(16) . . . . ?
C16 C21 C20 C19 -0.6(3) . . . . ?
C16 C21 C25 C26 -98.0(2) . . . . ?
C16 C21 C25 C27 139.12(18) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C16 C17 C22 C23 -108.5(2) . . . . ?
C16 C17 C22 C24 128.1(2) . . . . ?
C3 N2 C1 P1 172.67(14) . . . . ?
C3 N2 C1 N1 0.58(19) . . . . ?
C3 N2 C16 C21 91.6(2) . . . . ?
C3 N2 C16 C17 -87.1(2) . . . . ?
C11 C10 C5 C4 -139.84(17) . . . . ?
C11 C10 C5 C6 42.5(2) . . . . ?
C8 C9 C13 C15 83.4(2) . . . . ?
C8 C9 C13 C14 -39.9(2) . . . . ?
C36 C35 C34 P1 -69.08(17) . . . . ?
C37 P2 C28 C29 -143.79(16) . . . . ?
C37 P2 C28 C33 44.18(18) . . . . ?
C20 C21 C16 N2 -179.20(15) . . . . ?
C20 C21 C16 C17 -0.6(3) . . . . ?
C20 C21 C25 C26 80.0(2) . . . . ?
C20 C21 C25 C27 -42.8(2) . . . . ?
C25 C21 C16 N2 -1.1(2) . . . . ?
C25 C21 C16 C17 177.56(17) . . . . ?
C25 C21 C20 C19 -178.75(18) . . . . ?
C2 N1 C4 C5 -79.5(2) . . . . ?
C2 N1 C4 C9 96.9(2) . . . . ?
C2 N1 C1 P1 -173.70(12) . . . . ?
C2 N1 C1 N2 -0.67(19) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C12 C10 C5 C4 97.5(2) . . . . ?
C12 C10 C5 C6 -80.1(2) . . . . ?
C13 C9 C8 C7 -177.63(19) . . . . ?
C18 C17 C22 C23 71.8(2) . . . . ?
C18 C17 C22 C24 -51.6(3) . . . . ?
C29 C28 C33 C32 2.9(3) . . . . ?
C39 C36 C37 P2 -115.07(16) . . . . ?
C38 C35 C34 P1 109.57(15) . . . . ?
C38 C35 C36 C37 179.93(16) . . . . ?
C38 C35 C36 C39 -1.2(3) . . . . ?
C22 C17 C18 C19 178.21(18) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C33 C28 C29 C30 -2.0(3) . . . . ?
C32 C31 C30 C29 1.9(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id AB123_1_1
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 1415571'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_date             2015-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C39 H60 N3 P2'
_chemical_formula_sum            'C39 H60 Cl4 Ga N3 P2'
_chemical_formula_weight         844.36
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7703(2)
_cell_length_b                   15.0762(3)
_cell_length_c                   27.5758(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.0720(10)
_cell_angle_gamma                90
_cell_volume                     4394.28(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.9137
_exptl_absorpt_correction_T_min  0.8431
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0544 before and 0.0395 after correction.
The Ratio of minimum to maximum transmission is 0.9227.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            34737
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.022
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7220
_reflns_number_total             8936
_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.
;
# start Validation Reply Form
_vrf_PLAT094_4b                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.31 Report
RESPONSE: Residual electron density of 0.85 is found close to P2. No chemical interpretation possible. A possible explanation is weak disorder.
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.037
_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)+(0.0521P)²+2.3029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0981
_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. Uiso/Uaniso restraints and constraints
Uanis(C12B) = Uanis(C12A)
3. Others
 Sof(H10A)=Sof(C12B)=Sof(H12A)=Sof(H12B)=Sof(H12C)=1-FVAR(1)
 Sof(H10)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22), C25(H25), C28(H28), C10(H10A), C10(H10), C31(H31)
4.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C37(H37A,H37B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C3(H3), C2(H2), C6(H6), C18(H18), C8(H8), C7(H7)
4.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C39(H39A,H39B,H39C), C11(H11A,H11B,H11C),
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C12B(H12A,H12B,H12C), C12A(H12D,H12E,
 H12F)
;
_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
Ga01 Ga 0.89968(2) 0.39663(2) 0.34175(2) 0.02443(8) Uani 1 1 d . . . . .
Cl3 Cl 0.78058(5) 0.36843(4) 0.39592(2) 0.03130(13) Uani 1 1 d . . . . .
P1 P 0.51972(5) 0.83044(4) 0.39703(2) 0.02093(12) Uani 1 1 d . . . . .
Cl4 Cl 0.77878(6) 0.43250(4) 0.27200(2) 0.03316(14) Uani 1 1 d . . . . .
Cl2 Cl 1.00755(6) 0.27821(4) 0.33338(2) 0.03670(15) Uani 1 1 d . . . . .
P2 P 0.63630(6) 0.92628(4) 0.36349(2) 0.02542(13) Uani 1 1 d . . . . .
Cl1 Cl 1.02297(7) 0.50673(5) 0.36845(2) 0.04812(19) Uani 1 1 d . . . . .
N2 N 0.60111(17) 0.68110(11) 0.34122(6) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.62268(17) 0.66266(11) 0.42024(6) 0.0202(4) Uani 1 1 d . . . . .
N3 N 0.70165(18) 0.98776(13) 0.41255(7) 0.0293(4) Uani 1 1 d . . . . .
C17 C 0.6497(2) 0.75916(14) 0.26916(7) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.58507(19) 0.72224(13) 0.38333(7) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.7271(2) 0.68929(13) 0.50586(7) 0.0219(4) Uani 1 1 d . . . . .
C5 C 0.4966(2) 0.66328(13) 0.48503(8) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.6149(2) 0.67345(13) 0.47194(7) 0.0204(4) Uani 1 1 d . . . . .
C16 C 0.5616(2) 0.71397(13) 0.29107(7) 0.0207(4) Uani 1 1 d . . . . .
C20 C 0.4004(2) 0.72885(15) 0.21956(8) 0.0268(5) Uani 1 1 d . . . . .
H20 H 0.3168 0.7182 0.2020 0.032 Uiso 1 1 calc R . . . .
C13 C 0.8554(2) 0.69600(15) 0.49122(8) 0.0262(5) Uani 1 1 d . . . . .
H13 H 0.8420 0.7141 0.4557 0.031 Uiso 1 1 calc R . . . .
C21 C 0.4376(2) 0.69543(14) 0.26714(7) 0.0231(4) Uani 1 1 d . . . . .
C19 C 0.4828(2) 0.77701(15) 0.19753(8) 0.0288(5) Uani 1 1 d . . . . .
H19 H 0.4545 0.8008 0.1654 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6482(2) 0.59723(14) 0.35192(8) 0.0253(5) Uani 1 1 d . . . . .
H3 H 0.6679 0.5551 0.3289 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9231(2) 0.60606(16) 0.49650(9) 0.0335(5) Uani 1 1 d . . . . .
H14A H 0.9360 0.5866 0.5310 0.050 Uiso 1 1 calc GR . . . .
H14B H 1.0052 0.6118 0.4865 0.050 Uiso 1 1 calc GR . . . .
H14C H 0.8713 0.5623 0.4754 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.6613(2) 0.58563(14) 0.40108(8) 0.0252(5) Uani 1 1 d . . . . .
H2 H 0.6915 0.5338 0.4191 0.030 Uiso 1 1 calc R . . . .
C22 C 0.7882(2) 0.76666(15) 0.29377(8) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.7933 0.7665 0.3304 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4927(2) 0.67156(14) 0.53499(8) 0.0263(5) Uani 1 1 d . . . . .
H6 H 0.4141 0.6661 0.5455 0.032 Uiso 1 1 calc R . . . .
C18 C 0.6064(2) 0.79126(15) 0.22146(8) 0.0269(5) Uani 1 1 d . . . . .
H18 H 0.6624 0.8233 0.2052 0.032 Uiso 1 1 calc R . . . .
C35 C 0.3172(2) 0.92874(15) 0.35942(8) 0.0265(5) Uani 1 1 d . . . . .
C8 C 0.7169(2) 0.69618(14) 0.55534(8) 0.0271(5) Uani 1 1 d . . . . .
H8 H 0.7906 0.7070 0.5797 0.032 Uiso 1 1 calc R . . . .
C25 C 0.3480(2) 0.63992(15) 0.29109(8) 0.0270(5) Uani 1 1 d . . . . .
H25 H 0.3726 0.6478 0.3277 0.032 Uiso 1 1 calc R . . . .
C7 C 0.6015(2) 0.68757(15) 0.56954(8) 0.0286(5) Uani 1 1 d . . . . .
H7 H 0.5968 0.6927 0.6035 0.034 Uiso 1 1 calc R . . . .
C24 C 0.8522(2) 0.85082(16) 0.28017(9) 0.0321(5) Uani 1 1 d . . . . .
H24A H 0.8540 0.8502 0.2448 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.9389 0.8535 0.2991 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.8048 0.9028 0.2878 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.8383(2) 1.00727(17) 0.41971(9) 0.0332(5) Uani 1 1 d . . . . .
H28 H 0.8629 1.0374 0.4525 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3775(2) 0.63957(15) 0.44790(8) 0.0264(5) Uani 1 1 d . . . . .
H10A H 0.3948 0.6611 0.4156 0.032 Uiso 0.616(10) 1 calc R . P A 2
H10 H 0.3911 0.6425 0.4131 0.032 Uiso 0.384(10) 1 calc R . P A 1
C36 C 0.3804(2) 1.00155(15) 0.35087(8) 0.0298(5) Uani 1 1 d . . . . .
C34 C 0.3707(2) 0.83910(15) 0.35068(8) 0.0270(5) Uani 1 1 d . . . . .
H34A H 0.3878 0.8349 0.3167 0.032 Uiso 1 1 calc R . . . .
H34B H 0.3112 0.7913 0.3555 0.032 Uiso 1 1 calc R . . . .
C15 C 0.9414(2) 0.76555(17) 0.52201(9) 0.0354(6) Uani 1 1 d . . . . .
H15A H 0.8947 0.8213 0.5224 0.053 Uiso 1 1 calc GR . . . .
H15B H 1.0161 0.7758 0.5073 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.9681 0.7438 0.5559 0.053 Uiso 1 1 calc GR . . . .
C37 C 0.4989(2) 0.99231(15) 0.33008(8) 0.0306(5) Uani 1 1 d . . . . .
H37A H 0.5302 1.0530 0.3257 0.037 Uiso 1 1 calc R . . . .
H37B H 0.4740 0.9664 0.2966 0.037 Uiso 1 1 calc R . . . .
C23 C 0.8609(2) 0.68572(17) 0.28038(10) 0.0377(6) Uani 1 1 d . . . . .
H23A H 0.8184 0.6314 0.2879 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.9474 0.6868 0.2997 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.8635 0.6873 0.2451 0.057 Uiso 1 1 calc GR . . . .
C38 C 0.1948(2) 0.92722(17) 0.37699(9) 0.0362(6) Uani 1 1 d . . . . .
H38A H 0.1722 0.9877 0.3851 0.054 Uiso 1 1 calc GR . . . .
H38B H 0.2031 0.8898 0.4065 0.054 Uiso 1 1 calc GR . . . .
H38C H 0.1285 0.9031 0.3510 0.054 Uiso 1 1 calc GR . . . .
C26 C 0.2096(2) 0.66632(17) 0.27572(9) 0.0358(6) Uani 1 1 d . . . . .
H26A H 0.2004 0.7298 0.2819 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.1585 0.6321 0.2949 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.1808 0.6541 0.2404 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.3615(3) 0.54026(16) 0.27959(9) 0.0364(6) Uani 1 1 d . . . . .
H27A H 0.3358 0.5304 0.2439 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.3073 0.5053 0.2971 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.4498 0.5220 0.2904 0.055 Uiso 1 1 calc GR . . . .
C29 C 0.9168(2) 0.92247(18) 0.42191(10) 0.0410(6) Uani 1 1 d . . . . .
H29A H 0.8862 0.8792 0.4434 0.062 Uiso 1 1 calc GR . . . .
H29B H 1.0058 0.9361 0.4351 0.062 Uiso 1 1 calc GR . . . .
H29C H 0.9086 0.8976 0.3886 0.062 Uiso 1 1 calc GR . . . .
C30 C 0.8696(3) 1.07078(18) 0.38075(11) 0.0449(7) Uani 1 1 d . . . . .
H30A H 0.8496 1.0425 0.3482 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.9599 1.0856 0.3885 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.8195 1.1251 0.3805 0.067 Uiso 1 1 calc GR . . . .
C39 C 0.3376(3) 1.09499(16) 0.35750(11) 0.0425(6) Uani 1 1 d . . . . .
H39A H 0.3228 1.1257 0.3256 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.4031 1.1264 0.3808 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.2590 1.0938 0.3705 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.2625(2) 0.6911(2) 0.45495(10) 0.0474(7) Uani 1 1 d . . . . .
H11A H 0.2391 0.6738 0.4863 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1921 0.6783 0.4276 0.071 Uiso 1 1 calc GR . . . .
H11C H 0.2814 0.7547 0.4555 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.6342(3) 1.02019(17) 0.45038(9) 0.0375(6) Uani 1 1 d . . . . .
H31 H 0.5429 1.0049 0.4391 0.045 Uiso 1 1 calc R . . . .
C33 C 0.6789(3) 0.9739(2) 0.49990(9) 0.0454(7) Uani 1 1 d . . . . .
H33A H 0.6652 0.9099 0.4958 0.068 Uiso 1 1 calc GR . . . .
H33B H 0.6309 0.9966 0.5241 0.068 Uiso 1 1 calc GR . . . .
H33C H 0.7692 0.9857 0.5116 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.6421(3) 1.1205(2) 0.45616(13) 0.0576(9) Uani 1 1 d . . . . .
H32A H 0.7296 1.1376 0.4700 0.086 Uiso 1 1 calc GR . . . .
H32B H 0.5867 1.1399 0.4784 0.086 Uiso 1 1 calc GR . . . .
H32C H 0.6153 1.1486 0.4238 0.086 Uiso 1 1 calc GR . . . .
C12B C 0.3659(6) 0.5398(4) 0.4416(3) 0.0415(15) Uani 0.616(10) 1 d . . P A 2
H12A H 0.4421 0.5164 0.4317 0.062 Uiso 0.616(10) 1 calc GR . P A 2
H12B H 0.2917 0.5258 0.4161 0.062 Uiso 0.616(10) 1 calc GR . P A 2
H12C H 0.3562 0.5127 0.4730 0.062 Uiso 0.616(10) 1 calc GR . P A 2
C12A C 0.3329(10) 0.5449(7) 0.4615(5) 0.0415(15) Uani 0.384(10) 1 d . . P A 1
H12D H 0.4022 0.5025 0.4625 0.062 Uiso 0.384(10) 1 calc GR . P A 1
H12E H 0.2601 0.5262 0.4365 0.062 Uiso 0.384(10) 1 calc GR . P A 1
H12F H 0.3085 0.5472 0.4939 0.062 Uiso 0.384(10) 1 calc GR . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga01 Cl3 2.1895(6) . ?
Ga01 Cl4 2.1739(6) . ?
Ga01 Cl2 2.1665(6) . ?
Ga01 Cl1 2.1646(7) . ?
P1 P2 2.2285(8) . ?
P1 C1 1.844(2) . ?
P1 C34 1.854(2) . ?
P2 N3 1.6790(19) . ?
P2 C37 1.873(2) . ?
N2 C1 1.356(3) . ?
N2 C16 1.454(2) . ?
N2 C3 1.373(3) . ?
N1 C1 1.360(2) . ?
N1 C4 1.453(2) . ?
N1 C2 1.373(3) . ?
N3 C28 1.477(3) . ?
N3 C31 1.465(3) . ?
C17 C16 1.397(3) . ?
C17 C22 1.520(3) . ?
C17 C18 1.395(3) . ?
C9 C4 1.399(3) . ?
C9 C13 1.516(3) . ?
C9 C8 1.394(3) . ?
C5 C4 1.397(3) . ?
C5 C6 1.392(3) . ?
C5 C10 1.522(3) . ?
C16 C21 1.400(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C19 1.375(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.533(3) . ?
C13 C15 1.541(3) . ?
C21 C25 1.520(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.347(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C2 H2 0.9500 . ?
C22 H22 1.0000 . ?
C22 C24 1.525(3) . ?
C22 C23 1.533(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C18 H18 0.9500 . ?
C35 C36 1.336(3) . ?
C35 C34 1.507(3) . ?
C35 C38 1.490(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.379(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.522(3) . ?
C25 C27 1.548(3) . ?
C7 H7 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.527(4) . ?
C28 C30 1.524(3) . ?
C10 H10A 1.0000 . ?
C10 H10 1.0000 . ?
C10 C11 1.506(3) . ?
C10 C12B 1.517(6) . ?
C10 C12A 1.574(11) . ?
C36 C37 1.502(3) . ?
C36 C39 1.504(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C33 1.527(4) . ?
C31 C32 1.521(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C12B H12A 0.9800 . ?
C12B H12B 0.9800 . ?
C12B H12C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 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
Cl4 Ga01 Cl3 108.79(3) . . ?
Cl2 Ga01 Cl3 108.00(2) . . ?
Cl2 Ga01 Cl4 110.68(2) . . ?
Cl1 Ga01 Cl3 108.56(3) . . ?
Cl1 Ga01 Cl4 109.53(3) . . ?
Cl1 Ga01 Cl2 111.20(3) . . ?
C1 P1 P2 102.76(7) . . ?
C1 P1 C34 103.59(9) . . ?
C34 P1 P2 98.65(8) . . ?
N3 P2 P1 101.88(7) . . ?
N3 P2 C37 105.81(10) . . ?
C37 P2 P1 95.38(8) . . ?
C1 N2 C16 126.61(17) . . ?
C1 N2 C3 109.86(17) . . ?
C3 N2 C16 123.15(17) . . ?
C1 N1 C4 126.54(17) . . ?
C1 N1 C2 109.84(16) . . ?
C2 N1 C4 123.44(17) . . ?
C28 N3 P2 118.07(16) . . ?
C31 N3 P2 124.71(16) . . ?
C31 N3 C28 117.15(18) . . ?
C16 C17 C22 122.23(18) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C22 121.1(2) . . ?
N2 C1 P1 134.12(15) . . ?
N2 C1 N1 105.67(17) . . ?
N1 C1 P1 120.11(14) . . ?
C4 C9 C13 123.23(18) . . ?
C8 C9 C4 116.6(2) . . ?
C8 C9 C13 120.19(19) . . ?
C4 C5 C10 122.96(19) . . ?
C6 C5 C4 116.6(2) . . ?
C6 C5 C10 120.4(2) . . ?
C9 C4 N1 118.01(19) . . ?
C5 C4 N1 117.93(18) . . ?
C5 C4 C9 123.99(18) . . ?
C17 C16 N2 118.59(18) . . ?
C17 C16 C21 124.04(18) . . ?
C21 C16 N2 117.34(18) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C9 C13 H13 108.2 . . ?
C9 C13 C14 110.90(18) . . ?
C9 C13 C15 112.38(19) . . ?
C14 C13 H13 108.2 . . ?
C14 C13 C15 108.98(19) . . ?
C15 C13 H13 108.2 . . ?
C16 C21 C25 122.19(18) . . ?
C20 C21 C16 116.6(2) . . ?
C20 C21 C25 121.2(2) . . ?
C20 C19 H19 119.5 . . ?
C20 C19 C18 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.38(18) . . ?
C2 C3 H3 126.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.25(19) . . ?
C3 C2 H2 126.4 . . ?
C17 C22 H22 108.1 . . ?
C17 C22 C24 113.79(18) . . ?
C17 C22 C23 109.67(19) . . ?
C24 C22 H22 108.1 . . ?
C24 C22 C23 109.06(19) . . ?
C23 C22 H22 108.1 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C19 C18 H18 119.6 . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 C38 125.7(2) . . ?
C38 C35 C34 115.3(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 113.84(19) . . ?
C21 C25 C27 110.68(19) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 108.8(2) . . ?
C27 C25 H25 107.8 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
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 . . ?
N3 C28 H28 107.2 . . ?
N3 C28 C29 111.6(2) . . ?
N3 C28 C30 112.4(2) . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C30 C28 C29 111.0(2) . . ?
C5 C10 H10A 104.3 . . ?
C5 C10 H10 112.1 . . ?
C5 C10 C12A 108.0(4) . . ?
C11 C10 C5 113.6(2) . . ?
C11 C10 H10A 104.3 . . ?
C11 C10 H10 112.1 . . ?
C11 C10 C12B 118.3(3) . . ?
C11 C10 C12A 98.0(5) . . ?
C12B C10 C5 110.5(3) . . ?
C12B C10 H10A 104.3 . . ?
C12A C10 H10 112.1 . . ?
C35 C36 C37 119.3(2) . . ?
C35 C36 C39 124.7(2) . . ?
C37 C36 C39 115.9(2) . . ?
P1 C34 H34A 110.7 . . ?
P1 C34 H34B 110.7 . . ?
C35 C34 P1 105.07(14) . . ?
C35 C34 H34A 110.7 . . ?
C35 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C37 H37A 107.2 . . ?
P2 C37 H37B 107.2 . . ?
C36 C37 P2 120.70(16) . . ?
C36 C37 H37A 107.2 . . ?
C36 C37 H37B 107.2 . . ?
H37A C37 H37B 106.8 . . ?
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 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C31 H31 107.1 . . ?
N3 C31 C33 111.7(2) . . ?
N3 C31 C32 112.4(2) . . ?
C33 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
C32 C31 C33 111.0(2) . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C10 C12B H12A 109.5 . . ?
C10 C12B H12B 109.5 . . ?
C10 C12B H12C 109.5 . . ?
H12A C12B H12B 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C10 C12A H12D 109.5 . . ?
C10 C12A H12E 109.5 . . ?
C10 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
P1 P2 N3 C28 134.34(16) . . . . ?
P1 P2 N3 C31 -42.6(2) . . . . ?
P1 P2 C37 C36 31.02(19) . . . . ?
P2 P1 C1 N2 -56.4(2) . . . . ?
P2 P1 C1 N1 127.85(15) . . . . ?
P2 P1 C34 C35 -72.25(15) . . . . ?
P2 N3 C28 C29 -55.9(2) . . . . ?
P2 N3 C28 C30 69.6(3) . . . . ?
P2 N3 C31 C33 110.6(2) . . . . ?
P2 N3 C31 C32 -123.8(2) . . . . ?
N2 C16 C21 C20 178.74(18) . . . . ?
N2 C16 C21 C25 -2.6(3) . . . . ?
N2 C3 C2 N1 -0.3(3) . . . . ?
N3 P2 C37 C36 -73.0(2) . . . . ?
C17 C16 C21 C20 -3.5(3) . . . . ?
C17 C16 C21 C25 175.2(2) . . . . ?
C1 P1 C34 C35 -177.71(15) . . . . ?
C1 N2 C16 C17 95.8(3) . . . . ?
C1 N2 C16 C21 -86.3(3) . . . . ?
C1 N2 C3 C2 0.2(3) . . . . ?
C1 N1 C4 C9 -106.6(2) . . . . ?
C1 N1 C4 C5 76.3(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C9 C8 C7 C6 0.2(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C4 N1 C1 P1 1.5(3) . . . . ?
C4 N1 C1 N2 -175.32(19) . . . . ?
C4 N1 C2 C3 175.6(2) . . . . ?
C4 C9 C13 C14 -93.7(2) . . . . ?
C4 C9 C13 C15 144.0(2) . . . . ?
C4 C9 C8 C7 0.1(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C10 C11 -138.1(2) . . . . ?
C4 C5 C10 C12B 86.2(4) . . . . ?
C4 C5 C10 C12A 114.3(6) . . . . ?
C16 N2 C1 P1 -3.2(3) . . . . ?
C16 N2 C1 N1 172.92(18) . . . . ?
C16 N2 C3 C2 -173.06(19) . . . . ?
C16 C17 C22 C24 -150.6(2) . . . . ?
C16 C17 C22 C23 87.0(2) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C21 C25 C26 148.3(2) . . . . ?
C16 C21 C25 C27 -88.8(2) . . . . ?
C20 C21 C25 C26 -33.1(3) . . . . ?
C20 C21 C25 C27 89.8(2) . . . . ?
C20 C19 C18 C17 -1.8(3) . . . . ?
C13 C9 C4 N1 0.2(3) . . . . ?
C13 C9 C4 C5 177.1(2) . . . . ?
C13 C9 C8 C7 -178.0(2) . . . . ?
C21 C20 C19 C18 2.1(3) . . . . ?
C19 C20 C21 C16 0.5(3) . . . . ?
C19 C20 C21 C25 -178.2(2) . . . . ?
C3 N2 C1 P1 -176.23(18) . . . . ?
C3 N2 C1 N1 -0.1(2) . . . . ?
C3 N2 C16 C17 -92.1(2) . . . . ?
C3 N2 C16 C21 85.8(3) . . . . ?
C2 N1 C1 P1 176.71(15) . . . . ?
C2 N1 C1 N2 -0.1(2) . . . . ?
C2 N1 C4 C9 78.8(3) . . . . ?
C2 N1 C4 C5 -98.3(2) . . . . ?
C22 C17 C16 N2 6.5(3) . . . . ?
C22 C17 C16 C21 -171.2(2) . . . . ?
C22 C17 C18 C19 174.0(2) . . . . ?
C6 C5 C4 N1 178.27(18) . . . . ?
C6 C5 C4 C9 1.4(3) . . . . ?
C6 C5 C10 C11 45.1(3) . . . . ?
C6 C5 C10 C12B -90.5(4) . . . . ?
C6 C5 C10 C12A -62.5(6) . . . . ?
C18 C17 C16 N2 -178.51(18) . . . . ?
C18 C17 C16 C21 3.7(3) . . . . ?
C18 C17 C22 C24 34.7(3) . . . . ?
C18 C17 C22 C23 -87.8(2) . . . . ?
C35 C36 C37 P2 -58.4(3) . . . . ?
C8 C9 C4 N1 -177.80(18) . . . . ?
C8 C9 C4 C5 -0.9(3) . . . . ?
C8 C9 C13 C14 84.2(2) . . . . ?
C8 C9 C13 C15 -38.0(3) . . . . ?
C28 N3 C31 C33 -66.3(3) . . . . ?
C28 N3 C31 C32 59.3(3) . . . . ?
C10 C5 C4 N1 1.4(3) . . . . ?
C10 C5 C4 C9 -175.50(19) . . . . ?
C10 C5 C6 C7 175.9(2) . . . . ?
C36 C35 C34 P1 65.5(2) . . . . ?
C34 P1 C1 N2 45.9(2) . . . . ?
C34 P1 C1 N1 -129.83(17) . . . . ?
C34 C35 C36 C37 3.5(3) . . . . ?
C34 C35 C36 C39 179.4(2) . . . . ?
C37 P2 N3 C28 -126.50(18) . . . . ?
C37 P2 N3 C31 56.6(2) . . . . ?
C38 C35 C36 C37 -176.1(2) . . . . ?
C38 C35 C36 C39 -0.2(4) . . . . ?
C38 C35 C34 P1 -114.82(19) . . . . ?
C39 C36 C37 P2 125.3(2) . . . . ?
C31 N3 C28 C29 121.3(2) . . . . ?
C31 N3 C28 C30 -113.3(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4c
_database_code_depnum_ccdc_archive 'CCDC 1415572'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;



_audit_creation_date             2015-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C35 H52 N3 P2'
_chemical_formula_sum            'C35 H52 Cl4 Ga N3 P2'
_chemical_formula_weight         788.25
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.036(3)
_cell_length_b                   18.337(2)
_cell_length_c                   21.409(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7865.6(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.09
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0449 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.9174.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.264
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.956 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.187
_diffrn_reflns_theta_min         1.781
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9059
_reflns_number_total             10588
_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       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         10588
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.179
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1493
_refine_special_details          
'Three bad reflections have been omitted. One reflection was affected by ice on the crystal, two were assigned to small fragments on the crystal.'
_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. Uiso/Uaniso restraints and constraints
Cl1X \\sim Cl1Y: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
Cl2X \\sim Cl2Y: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl2Y) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(GaY)=Sof(Cl4Y)=Sof(Cl3Y)=Sof(Cl2Y)=Sof(Cl1Y)=1-FVAR(1)
 Sof(GaX)=Sof(Cl4X)=Sof(Cl3X)=Sof(Cl2X)=Sof(Cl1X)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C22(H22), C10(H10), C13(H13), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C33(H33a,H33b)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C20(H20), C18(H18), C6(H6), C7(H7), C19(H19), C8(H8)
4.d Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C24(H24a,H24b,H24c), C34(H34a,H34b,H34c), C29(H29a,H29b,
 H29c), C12(H12a,H12b,H12c), C28(H28a,H28b,H28c), C23(H23a,H23b,H23c), C35(H35a,
 H35b,H35c), C27(H27a,H27b,H27c), C26(H26a,H26b,H26c), C14(H14a,H14b,H14c),
 C15(H15a,H15b,H15c)
;
_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
GaX Ga 0.19412(8) 0.60647(10) 0.38443(8) 0.0203(2) Uani 0.676(9) 1 d . . P A 1
Cl4X Cl 0.2416(2) 0.5326(4) 0.3188(3) 0.0221(5) Uani 0.676(9) 1 d . . P A 1
P1 P 0.52373(2) 0.31312(2) 0.32526(2) 0.01743(11) Uani 1 1 d . . . . .
Cl3X Cl 0.2390(2) 0.7146(3) 0.3722(3) 0.0284(6) Uani 0.676(9) 1 d . . P A 1
P2 P 0.50906(2) 0.26881(3) 0.42079(2) 0.01951(12) Uani 1 1 d . . . . .
Cl2X Cl 0.08792(6) 0.61607(9) 0.36448(11) 0.0335(4) Uani 0.676(9) 1 d . U P A 1
Cl1X Cl 0.20781(17) 0.56686(12) 0.47890(8) 0.0518(5) Uani 0.676(9) 1 d . U P A
1
N2 N 0.55318(7) 0.21780(8) 0.22256(7) 0.0153(3) Uani 1 1 d . . . . .
N1 N 0.61786(7) 0.19962(8) 0.30169(7) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.55650(9) 0.32878(10) 0.46107(8) 0.0261(3) Uani 1 1 d . . . . .
C1 C 0.56268(8) 0.23619(9) 0.28331(8) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.43376(9) 0.31432(10) 0.30089(9) 0.0204(4) Uani 1 1 d . . . . .
H30A H 0.4294 0.3211 0.2561 0.025 Uiso 1 1 calc R . . . .
H30B H 0.4112 0.2696 0.3129 0.025 Uiso 1 1 calc R . . . .
C16 C 0.50739(9) 0.24975(10) 0.17760(7) 0.0165(3) Uani 1 1 d . . . . .
C17 C 0.52530(9) 0.31713(10) 0.15125(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.64238(9) 0.15827(10) 0.25297(8) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.6798 0.1283 0.2540 0.025 Uiso 1 1 calc R . . . .
C3 C 0.60209(9) 0.16939(10) 0.20378(8) 0.0206(4) Uani 1 1 d . . . . .
H3 H 0.6063 0.1484 0.1644 0.025 Uiso 1 1 calc R . . . .
C4 C 0.65366(9) 0.20429(10) 0.36069(8) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.64947(9) 0.14503(11) 0.40104(8) 0.0211(4) Uani 1 1 d . . . . .
C21 C 0.45090(9) 0.21010(10) 0.15953(8) 0.0193(3) Uani 1 1 d . . . . .
C20 C 0.41146(10) 0.24040(12) 0.11287(9) 0.0255(4) Uani 1 1 d . . . . .
H20 H 0.3736 0.2155 0.0995 0.031 Uiso 1 1 calc R . . . .
C9 C 0.69511(9) 0.26524(12) 0.37036(9) 0.0227(4) Uani 1 1 d . . . . .
C22 C 0.58805(10) 0.35876(11) 0.16951(9) 0.0230(4) Uani 1 1 d . . . . .
H22 H 0.6102 0.3315 0.2030 0.028 Uiso 1 1 calc R . . . .
C10 C 0.60291(11) 0.08088(11) 0.38971(8) 0.0238(4) Uani 1 1 d . . . . .
H10 H 0.5713 0.0949 0.3569 0.029 Uiso 1 1 calc R . . . .
C18 C 0.48351(10) 0.34442(11) 0.10503(9) 0.0246(4) Uani 1 1 d . . . . .
H18 H 0.4936 0.3890 0.0866 0.029 Uiso 1 1 calc R . . . .
C6 C 0.69091(9) 0.14573(12) 0.45359(9) 0.0255(4) Uani 1 1 d . . . . .
H6 H 0.6907 0.1063 0.4809 0.031 Uiso 1 1 calc R . . . .
C7 C 0.73237(10) 0.20501(13) 0.46528(9) 0.0286(4) Uani 1 1 d . . . . .
H7 H 0.7596 0.2049 0.5005 0.034 Uiso 1 1 calc R . . . .
C13 C 0.70100(10) 0.32716(12) 0.32391(10) 0.0273(4) Uani 1 1 d . . . . .
H13 H 0.6624 0.3244 0.2958 0.033 Uiso 1 1 calc R . . . .
C19 C 0.42712(10) 0.30667(12) 0.08578(9) 0.0276(4) Uani 1 1 d . . . . .
H19 H 0.3999 0.3259 0.0547 0.033 Uiso 1 1 calc R . . . .
C25 C 0.43339(10) 0.13623(11) 0.18767(9) 0.0257(4) Uani 1 1 d . . . . .
H25 H 0.4593 0.1303 0.2261 0.031 Uiso 1 1 calc R . . . .
C11 C 0.56265(11) 0.06109(12) 0.44808(9) 0.0275(4) Uani 1 1 d . . . . .
H11A H 0.5919 0.0405 0.4789 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.5288 0.0262 0.4373 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.5420 0.1042 0.4646 0.041 Uiso 1 1 calc GR . . . .
C31 C 0.40705(9) 0.37827(11) 0.33598(9) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.73358(10) 0.26423(13) 0.42499(10) 0.0280(4) Uani 1 1 d . . . . .
H8 H 0.7605 0.3041 0.4344 0.034 Uiso 1 1 calc R . . . .
C32 C 0.39949(10) 0.37126(12) 0.39797(9) 0.0248(4) Uani 1 1 d . . . . .
C33 C 0.42062(10) 0.30141(12) 0.42939(9) 0.0271(4) Uani 1 1 d . . . . .
H33A H 0.3916 0.2629 0.4142 0.032 Uiso 1 1 calc R . . . .
H33B H 0.4118 0.3067 0.4737 0.032 Uiso 1 1 calc R . . . .
C24 C 0.63675(11) 0.36489(14) 0.11508(9) 0.0301(4) Uani 1 1 d . . . . .
H24A H 0.6462 0.3171 0.0990 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.6774 0.3872 0.1292 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.6173 0.3942 0.0827 0.045 Uiso 1 1 calc GR . . . .
C34 C 0.39466(11) 0.44594(13) 0.29869(10) 0.0320(5) Uani 1 1 d . . . . .
H34A H 0.4353 0.4608 0.2786 0.048 Uiso 1 1 calc GR . . . .
H34B H 0.3795 0.4841 0.3259 0.048 Uiso 1 1 calc GR . . . .
H34C H 0.3612 0.4364 0.2677 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.54612(13) 0.40655(12) 0.46256(11) 0.0341(5) Uani 1 1 d . . . . .
H29A H 0.5294 0.4226 0.4228 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.5877 0.4306 0.4712 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.5144 0.4183 0.4946 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.64216(13) 0.01424(13) 0.36657(11) 0.0358(5) Uani 1 1 d . . . . .
H12A H 0.6655 0.0266 0.3289 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.6118 -0.0252 0.3584 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.6737 -0.0004 0.3979 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.58687(11) 0.30105(13) 0.51809(9) 0.0320(5) Uani 1 1 d . . . . .
H28A H 0.5587 0.3122 0.5531 0.048 Uiso 1 1 calc GR . . . .
H28B H 0.6297 0.3235 0.5239 0.048 Uiso 1 1 calc GR . . . .
H28C H 0.5923 0.2492 0.5149 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.57055(13) 0.43417(12) 0.19483(11) 0.0355(5) Uani 1 1 d . . . . .
H23A H 0.5493 0.4623 0.1626 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.6106 0.4584 0.2081 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.5407 0.4292 0.2297 0.053 Uiso 1 1 calc GR . . . .
C35 C 0.37007(12) 0.42917(13) 0.43945(11) 0.0354(5) Uani 1 1 d . . . . .
H35A H 0.3642 0.4733 0.4159 0.053 Uiso 1 1 calc GR . . . .
H35B H 0.3996 0.4382 0.4739 0.053 Uiso 1 1 calc GR . . . .
H35C H 0.3277 0.4130 0.4550 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.35941(12) 0.13094(15) 0.20446(12) 0.0407(6) Uani 1 1 d . . . . .
H27A H 0.3482 0.1690 0.2334 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.3506 0.0844 0.2232 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.3330 0.1362 0.1673 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.45250(13) 0.07415(13) 0.14290(12) 0.0387(5) Uani 1 1 d . . . . .
H26A H 0.4255 0.0770 0.1059 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.4452 0.0281 0.1631 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.4987 0.0786 0.1317 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.69966(16) 0.40156(15) 0.35537(16) 0.0498(7) Uani 1 1 d . . . . .
H14A H 0.6584 0.4073 0.3776 0.075 Uiso 1 1 calc GR . . . .
H14B H 0.7035 0.4390 0.3243 0.075 Uiso 1 1 calc GR . . . .
H14C H 0.7363 0.4052 0.3841 0.075 Uiso 1 1 calc GR . . . .
C15 C 0.76393(13) 0.31853(18) 0.28414(14) 0.0514(7) Uani 1 1 d . . . . .
H15A H 0.8024 0.3171 0.3108 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.7676 0.3590 0.2559 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.7613 0.2740 0.2607 0.077 Uiso 1 1 calc GR . . . .
GaY Ga 0.2056(3) 0.5981(3) 0.3948(2) 0.0371(8) Uani 0.324(9) 1 d . . P A 2
Cl4Y Cl 0.2443(6) 0.5250(10) 0.3230(7) 0.033(3) Uani 0.324(9) 1 d . . P A 2
Cl3Y Cl 0.2433(5) 0.7051(7) 0.3798(6) 0.036(2) Uani 0.324(9) 1 d . . P A 2
Cl2Y Cl 0.0977(3) 0.6012(3) 0.3943(5) 0.068(2) Uani 0.324(9) 1 d . U P A 2
Cl1Y Cl 0.2400(5) 0.5603(3) 0.48400(19) 0.0669(15) Uani 0.324(9) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
GaX Cl4X 2.171(6) . ?
GaX Cl3X 2.193(6) . ?
GaX Cl2X 2.1774(18) . ?
GaX Cl1X 2.166(2) . ?
P1 P2 2.2204(7) . ?
P1 C1 1.8455(17) . ?
P1 C30 1.8766(18) . ?
P2 N3 1.6901(18) . ?
P2 C33 1.879(2) . ?
N2 C1 1.357(2) . ?
N2 C16 1.453(2) . ?
N2 C3 1.382(2) . ?
N1 C1 1.352(2) . ?
N1 C2 1.380(2) . ?
N1 C4 1.455(2) . ?
N3 C29 1.442(3) . ?
N3 C28 1.456(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.492(3) . ?
C16 C17 1.405(3) . ?
C16 C21 1.400(2) . ?
C17 C22 1.522(3) . ?
C17 C18 1.390(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(3) . ?
C4 C9 1.408(3) . ?
C5 C10 1.521(3) . ?
C5 C6 1.398(3) . ?
C21 C20 1.390(3) . ?
C21 C25 1.523(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.382(3) . ?
C9 C13 1.514(3) . ?
C9 C8 1.401(3) . ?
C22 H22 0.9800 . ?
C22 C24 1.524(3) . ?
C22 C23 1.526(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.531(3) . ?
C10 C12 1.535(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.522(4) . ?
C13 C15 1.530(3) . ?
C19 H19 0.9300 . ?
C25 H25 0.9800 . ?
C25 C27 1.528(3) . ?
C25 C26 1.537(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C31 C32 1.342(3) . ?
C31 C34 1.496(3) . ?
C8 H8 0.9300 . ?
C32 C33 1.507(3) . ?
C32 C35 1.504(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
GaY Cl4Y 2.182(14) . ?
GaY Cl3Y 2.127(13) . ?
GaY Cl2Y 2.164(5) . ?
GaY Cl1Y 2.145(5) . ?

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
Cl4X GaX Cl3X 107.9(2) . . ?
Cl4X GaX Cl2X 110.62(17) . . ?
Cl2X GaX Cl3X 107.71(15) . . ?
Cl1X GaX Cl4X 109.8(2) . . ?
Cl1X GaX Cl3X 111.27(18) . . ?
Cl1X GaX Cl2X 109.51(10) . . ?
C1 P1 P2 102.97(6) . . ?
C1 P1 C30 106.25(8) . . ?
C30 P1 P2 97.66(7) . . ?
N3 P2 P1 99.06(6) . . ?
N3 P2 C33 105.86(9) . . ?
C33 P2 P1 95.65(7) . . ?
C1 N2 C16 128.55(14) . . ?
C1 N2 C3 109.82(14) . . ?
C3 N2 C16 120.93(14) . . ?
C1 N1 C2 110.11(14) . . ?
C1 N1 C4 128.81(15) . . ?
C2 N1 C4 120.86(14) . . ?
C29 N3 P2 125.02(15) . . ?
C29 N3 C28 112.79(17) . . ?
C28 N3 P2 115.83(15) . . ?
N2 C1 P1 126.66(13) . . ?
N1 C1 P1 125.70(13) . . ?
N1 C1 N2 105.69(14) . . ?
P1 C30 H30A 111.3 . . ?
P1 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C31 C30 P1 102.34(12) . . ?
C31 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 . . ?
C17 C16 N2 117.34(15) . . ?
C21 C16 N2 118.96(15) . . ?
C21 C16 C17 123.53(16) . . ?
C16 C17 C22 123.30(16) . . ?
C18 C17 C16 116.67(17) . . ?
C18 C17 C22 120.01(17) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.18(15) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.20(15) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 N1 117.62(16) . . ?
C5 C4 C9 124.37(17) . . ?
C9 C4 N1 117.72(16) . . ?
C4 C5 C10 122.84(16) . . ?
C4 C5 C6 117.19(18) . . ?
C6 C5 C10 119.97(18) . . ?
C16 C21 C25 122.60(16) . . ?
C20 C21 C16 116.78(17) . . ?
C20 C21 C25 120.59(17) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.61(19) . . ?
C19 C20 H20 119.2 . . ?
C4 C9 C13 123.01(17) . . ?
C8 C9 C4 115.91(19) . . ?
C8 C9 C13 121.02(18) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C24 111.68(16) . . ?
C17 C22 C23 110.84(17) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.61(17) . . ?
C23 C22 H22 107.8 . . ?
C5 C10 H10 107.9 . . ?
C5 C10 C11 112.11(16) . . ?
C5 C10 C12 110.66(18) . . ?
C11 C10 H10 107.9 . . ?
C11 C10 C12 110.16(17) . . ?
C12 C10 H10 107.9 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.50(18) . . ?
C19 C18 H18 119.2 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.43(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.70(18) . . ?
C8 C7 H7 119.7 . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 112.4(2) . . ?
C9 C13 C15 110.62(19) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.7(2) . . ?
C15 C13 H13 107.6 . . ?
C20 C19 C18 119.91(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C25 H25 108.0 . . ?
C21 C25 C27 111.89(18) . . ?
C21 C25 C26 110.78(17) . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.96(18) . . ?
C26 C25 H25 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C31 C34 116.27(17) . . ?
C32 C31 C30 117.60(18) . . ?
C32 C31 C34 126.04(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.32(19) . . ?
C7 C8 H8 119.3 . . ?
C31 C32 C33 119.41(18) . . ?
C31 C32 C35 124.1(2) . . ?
C35 C32 C33 116.51(18) . . ?
P2 C33 H33A 107.5 . . ?
P2 C33 H33B 107.5 . . ?
C32 C33 P2 119.44(14) . . ?
C32 C33 H33A 107.5 . . ?
C32 C33 H33B 107.5 . . ?
H33A C33 H33B 107.0 . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cl3Y GaY Cl4Y 109.5(5) . . ?
Cl3Y GaY Cl2Y 109.3(3) . . ?
Cl3Y GaY Cl1Y 108.6(4) . . ?
Cl2Y GaY Cl4Y 111.6(4) . . ?
Cl1Y GaY Cl4Y 108.3(5) . . ?
Cl1Y GaY Cl2Y 109.5(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5a
_database_code_depnum_ccdc_archive 'CCDC 1415573'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;


_audit_creation_date             2015-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C38 H47 N2 P2.07'
_chemical_formula_sum            'C38 H47 Cl4 Ga N2 P2.07'
_chemical_formula_weight         807.32
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4962(7)
_cell_length_b                   16.4244(11)
_cell_length_c                   23.8724(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.7157(11)
_cell_angle_gamma                90
_cell_volume                     4029.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0476 before and 0.0426 after correction.
The Ratio of minimum to maximum transmission is 0.9193.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.956 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44260
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.219
_diffrn_reflns_theta_min         1.515
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker SMART CCD 1K area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9030
_reflns_number_total             10899
_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.
;
# start Validation Reply Form
_vrf_PLAT077_5a                  
;
PROBLEM: Unitcell contains non-integer number of atoms ..     Please Check
RESPONSE: Weak disorder of P-P unit (ca. 3 %) is described isotropically with additional P atoms. Cf. main text.
;
_vrf_PLAT220_5a                  
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: Residual electron density of 0.72 is found close to P2 and can be assigned to the weakly disordered P-P unit.
;
# end Validation Reply Form
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         10899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+1.5638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0970
_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 Uiso: P1A(0.03) P2A(0.03)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C34(H34), C22(H22), C37(H37), C10(H10), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C35(H35), C7(H7), C36(H36), C32(H32), C19(H19), C20(H20), C6(H6),
 C33(H33), C29(H29), C18(H18), C30(H30), C31(H31), C8(H8), C3(H3)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C15(H15A,H15B,
 H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C12(H12A,H12B,H12C), C11(H11A,
 H11B,H11C)
;
_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 0.12998(2) 0.43149(2) 0.65784(2) 0.02037(6) Uani 1 1 d . . . . .
P1 P 0.56146(4) 0.13905(3) 0.42556(2) 0.02043(9) Uani 1 1 d . . . A 1
P2 P 0.49553(5) 0.08710(3) 0.33796(2) 0.02439(10) Uani 1 1 d . . . A 1
Cl3 Cl 0.06212(5) 0.49111(3) 0.57623(2) 0.03061(10) Uani 1 1 d . . . . .
Cl4 Cl 0.33993(4) 0.41607(3) 0.67176(2) 0.03308(11) Uani 1 1 d . . . . .
Cl2 Cl 0.08761(5) 0.51086(3) 0.72484(2) 0.03210(11) Uani 1 1 d . . . . .
Cl1 Cl 0.03575(6) 0.31491(3) 0.65998(2) 0.04013(13) Uani 1 1 d . . . . .
C1 C 0.60640(16) 0.24096(10) 0.40283(7) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.72127(13) 0.25185(8) 0.38672(6) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.55676(14) 0.31629(8) 0.40657(6) 0.0189(3) Uani 1 1 d . . . . .
C13 C 0.31205(18) 0.35708(11) 0.32800(8) 0.0279(4) Uani 1 1 d . . . . .
H13 H 0.3813 0.3216 0.3177 0.033 Uiso 1 1 calc R . . . .
C5 C 0.4648(2) 0.34454(11) 0.48981(8) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.64189(18) 0.37386(10) 0.39325(8) 0.0237(3) Uani 1 1 d . . . . .
H2 H 0.6303 0.4312 0.3930 0.028 Uiso 1 1 calc R . . . .
C21 C 0.89092(17) 0.15373(11) 0.42634(8) 0.0274(4) Uani 1 1 d . . . . .
C34 C 0.38853(18) 0.14727(11) 0.43670(9) 0.0289(4) Uani 1 1 d . . . A 1
H34 H 0.3740 0.1888 0.4654 0.035 Uiso 1 1 calc R . . A 1
C16 C 0.80980(16) 0.18723(10) 0.37808(8) 0.0211(3) Uani 1 1 d . . . . .
C28 C 0.56104(18) -0.01634(11) 0.34506(8) 0.0272(4) Uani 1 1 d . . . A 1
C35 C 0.3645(2) 0.05982(12) 0.45180(10) 0.0329(4) Uani 1 1 d . . . A 1
H35 H 0.3718 0.0388 0.4894 0.040 Uiso 1 1 calc R . . A 1
C17 C 0.81165(16) 0.16401(11) 0.32199(8) 0.0236(3) Uani 1 1 d . . . . .
C7 C 0.2391(2) 0.38495(13) 0.47634(11) 0.0420(6) Uani 1 1 d . . . . .
H7 H 0.1669 0.4006 0.4923 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6760(2) 0.14773(12) 0.22201(8) 0.0307(4) Uani 1 1 d . . . . .
H23A H 0.7476 0.1263 0.2056 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.6143 0.1765 0.1923 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.6315 0.1026 0.2369 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.73024(17) 0.20668(11) 0.27071(8) 0.0236(3) Uani 1 1 d . . . . .
H22 H 0.6550 0.2332 0.2833 0.028 Uiso 1 1 calc R . . . .
C4 C 0.44481(17) 0.33833(10) 0.43039(8) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.32705(18) 0.35645(10) 0.39262(8) 0.0256(4) Uani 1 1 d . . . . .
C36 C 0.33119(18) 0.01731(12) 0.40346(10) 0.0318(4) Uani 1 1 d . . . A 1
H36 H 0.3133 -0.0394 0.4014 0.038 Uiso 1 1 calc R . . A 1
C38 C 0.30119(18) 0.15479(12) 0.37815(9) 0.0322(4) Uani 1 1 d . . . A 1
H38A H 0.3279 0.2004 0.3560 0.039 Uiso 1 1 calc R . . A 1
H38B H 0.2088 0.1616 0.3806 0.039 Uiso 1 1 calc R . . A 1
C37 C 0.32611(18) 0.07213(12) 0.35296(9) 0.0298(4) Uani 1 1 d . . . A 1
H37 H 0.2592 0.0562 0.3186 0.036 Uiso 1 1 calc R . . A 1
C14 C 0.1793(2) 0.32629(13) 0.29560(10) 0.0392(5) Uani 1 1 d . . . . .
H14A H 0.1594 0.2741 0.3118 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.1818 0.3191 0.2551 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.1118 0.3661 0.2993 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.5401(2) -0.15421(13) 0.30924(10) 0.0403(5) Uani 1 1 d . . . A 1
H32 H 0.4910 -0.1946 0.2858 0.048 Uiso 1 1 calc R . . A 1
C24 C 0.8102(2) 0.27340(13) 0.24894(9) 0.0331(4) Uani 1 1 d . . . . .
H24A H 0.8427 0.3117 0.2800 0.050 Uiso 1 1 calc GR . . . .
H24B H 0.7550 0.3025 0.2172 0.050 Uiso 1 1 calc GR . . . .
H24C H 0.8838 0.2486 0.2357 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.97663(19) 0.06586(13) 0.36167(11) 0.0390(5) Uani 1 1 d . . . . .
H19 H 1.0331 0.0228 0.3560 0.047 Uiso 1 1 calc R . . . .
C20 C 0.97491(19) 0.09181(13) 0.41627(10) 0.0367(5) Uani 1 1 d . . . . .
H20 H 1.0319 0.0672 0.4477 0.044 Uiso 1 1 calc R . . . .
C10 C 0.5953(2) 0.33058(13) 0.52915(8) 0.0368(5) Uani 1 1 d . . . . .
H10 H 0.6599 0.3187 0.5046 0.044 Uiso 1 1 calc R . . . .
C25 C 0.8963(2) 0.18632(13) 0.48600(9) 0.0331(4) Uani 1 1 d . . . . .
H25 H 0.8135 0.2166 0.4857 0.040 Uiso 1 1 calc R . . . .
C6 C 0.3561(2) 0.36772(12) 0.51203(10) 0.0392(5) Uani 1 1 d . . . . .
H6 H 0.3636 0.3715 0.5523 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3317(2) 0.44397(12) 0.30787(10) 0.0370(5) Uani 1 1 d . . . . .
H15A H 0.2678 0.4803 0.3196 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.3202 0.4447 0.2661 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.4197 0.4625 0.3251 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.4908(2) -0.07576(13) 0.31006(9) 0.0353(4) Uani 1 1 d . . . A 1
H33 H 0.4089 -0.0626 0.2867 0.042 Uiso 1 1 calc R . . A 1
C29 C 0.6801(2) -0.03614(14) 0.37718(11) 0.0440(6) Uani 1 1 d . . . A 1
H29 H 0.7297 0.0039 0.4008 0.053 Uiso 1 1 calc R . . A 1
C26 C 1.0082(3) 0.24720(17) 0.50065(11) 0.0557(7) Uani 1 1 d . . . . .
H26A H 1.0906 0.2196 0.4998 0.084 Uiso 1 1 calc GR . . . .
H26B H 1.0109 0.2695 0.5390 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.9948 0.2916 0.4726 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.89725(19) 0.10172(13) 0.31482(10) 0.0338(4) Uani 1 1 d . . . . .
H18 H 0.9011 0.0837 0.2774 0.041 Uiso 1 1 calc R . . . .
C30 C 0.7289(2) -0.11456(15) 0.37546(13) 0.0563(7) Uani 1 1 d . . . A 1
H30 H 0.8120 -0.1275 0.3978 0.068 Uiso 1 1 calc R . . A 1
C27 C 0.9070(2) 0.11949(15) 0.53120(10) 0.0449(6) Uani 1 1 d . . . . .
H27A H 0.8355 0.0807 0.5200 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.9022 0.1438 0.5682 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.9903 0.0911 0.5344 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.6411(3) 0.40740(15) 0.56391(10) 0.0516(6) Uani 1 1 d . . . . .
H12A H 0.6403 0.4536 0.5379 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.7297 0.3990 0.5859 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.5827 0.4186 0.5902 0.077 Uiso 1 1 calc GR . . . .
C31 C 0.6586(2) -0.17356(13) 0.34193(12) 0.0447(6) Uani 1 1 d . . . A 1
H31 H 0.6921 -0.2272 0.3415 0.054 Uiso 1 1 calc R . . A 1
C8 C 0.2247(2) 0.37991(12) 0.41782(10) 0.0359(5) Uani 1 1 d . . . . .
H8 H 0.1430 0.3928 0.3942 0.043 Uiso 1 1 calc R . . . .
C11 C 0.5945(3) 0.25799(15) 0.56892(10) 0.0550(7) Uani 1 1 d . . . . .
H11A H 0.5265 0.2657 0.5911 0.083 Uiso 1 1 calc GR . . . .
H11B H 0.6793 0.2536 0.5950 0.083 Uiso 1 1 calc GR . . . .
H11C H 0.5771 0.2081 0.5462 0.083 Uiso 1 1 calc GR . . . .
C3 C 0.74385(18) 0.33390(10) 0.38072(8) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.8177 0.3575 0.3698 0.028 Uiso 1 1 calc R . . . .
P1A P 0.4965(15) 0.1469(10) 0.3650(7) 0.030 Uiso 0.0334(15) 1 d . . . A 2
P2A P 0.5907(15) 0.0481(10) 0.4200(7) 0.030 Uiso 0.0331(15) 1 d . . . 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 Cl3 2.1676(5) . ?
Ga1 Cl4 2.1756(5) . ?
Ga1 Cl2 2.1782(5) . ?
Ga1 Cl1 2.1604(5) . ?
P1 P2 2.2343(6) . ?
P1 C1 1.8501(17) . ?
P1 C34 1.8920(19) . ?
P2 C28 1.828(2) . ?
P2 C37 1.900(2) . ?
C1 N2 1.350(2) . ?
C1 N1 1.352(2) . ?
C1 P1A 2.027(16) . ?
N2 C16 1.453(2) . ?
N2 C3 1.381(2) . ?
N1 C2 1.382(2) . ?
N1 C4 1.451(2) . ?
C13 H13 1.0000 . ?
C13 C9 1.518(3) . ?
C13 C14 1.536(3) . ?
C13 C15 1.533(3) . ?
C5 C4 1.395(3) . ?
C5 C10 1.513(3) . ?
C5 C6 1.405(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(3) . ?
C21 C16 1.399(2) . ?
C21 C20 1.398(3) . ?
C21 C25 1.512(3) . ?
C34 H34 1.0000 . ?
C34 C35 1.515(3) . ?
C34 C38 1.513(3) . ?
C16 C17 1.396(2) . ?
C28 C33 1.394(3) . ?
C28 C29 1.366(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.333(3) . ?
C17 C22 1.515(3) . ?
C17 C18 1.395(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.375(4) . ?
C7 C8 1.377(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C22 1.531(2) . ?
C22 H22 1.0000 . ?
C22 C24 1.534(3) . ?
C4 C9 1.406(3) . ?
C9 C8 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.497(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.529(3) . ?
C37 H37 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.390(3) . ?
C32 C31 1.365(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C19 C18 1.383(3) . ?
C20 H20 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.533(3) . ?
C10 C11 1.525(3) . ?
C25 H25 1.0000 . ?
C25 C26 1.528(3) . ?
C25 C27 1.527(3) . ?
C6 H6 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.390(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C18 H18 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.373(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C31 H31 0.9500 . ?
C8 H8 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 H3 0.9500 . ?
P1A P2A 2.19(2) . ?

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
Cl3 Ga1 Cl4 109.12(2) . . ?
Cl3 Ga1 Cl2 108.10(2) . . ?
Cl4 Ga1 Cl2 108.00(2) . . ?
Cl1 Ga1 Cl3 110.68(2) . . ?
Cl1 Ga1 Cl4 110.34(2) . . ?
Cl1 Ga1 Cl2 110.51(2) . . ?
C1 P1 P2 96.89(5) . . ?
C1 P1 C34 106.60(8) . . ?
C34 P1 P2 92.01(7) . . ?
C28 P2 P1 103.24(7) . . ?
C28 P2 C37 102.19(8) . . ?
C37 P2 P1 89.82(7) . . ?
N2 C1 P1 119.94(12) . . ?
N2 C1 N1 106.02(14) . . ?
N2 C1 P1A 115.8(5) . . ?
N1 C1 P1 133.14(12) . . ?
N1 C1 P1A 122.3(5) . . ?
C1 N2 C16 125.29(14) . . ?
C1 N2 C3 109.94(14) . . ?
C3 N2 C16 124.76(14) . . ?
C1 N1 C2 109.57(14) . . ?
C1 N1 C4 127.40(14) . . ?
C2 N1 C4 122.17(14) . . ?
C9 C13 H13 108.3 . . ?
C9 C13 C14 113.93(17) . . ?
C9 C13 C15 109.39(16) . . ?
C14 C13 H13 108.3 . . ?
C15 C13 H13 108.3 . . ?
C15 C13 C14 108.35(16) . . ?
C4 C5 C10 123.41(17) . . ?
C4 C5 C6 115.9(2) . . ?
C6 C5 C10 120.61(18) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.42(15) . . ?
C3 C2 H2 126.3 . . ?
C16 C21 C25 122.46(17) . . ?
C20 C21 C16 116.37(18) . . ?
C20 C21 C25 121.01(18) . . ?
P1 C34 H34 115.4 . . ?
C35 C34 P1 100.19(12) . . ?
C35 C34 H34 115.4 . . ?
C38 C34 P1 107.14(13) . . ?
C38 C34 H34 115.4 . . ?
C38 C34 C35 101.44(16) . . ?
C21 C16 N2 118.06(16) . . ?
C17 C16 N2 118.01(15) . . ?
C17 C16 C21 123.90(16) . . ?
C33 C28 P2 116.86(16) . . ?
C29 C28 P2 123.88(15) . . ?
C29 C28 C33 118.80(19) . . ?
C34 C35 H35 125.7 . . ?
C36 C35 C34 108.52(18) . . ?
C36 C35 H35 125.7 . . ?
C16 C17 C22 122.22(15) . . ?
C18 C17 C16 116.92(18) . . ?
C18 C17 C22 120.79(17) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.10(19) . . ?
C8 C7 H7 119.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
C17 C22 C23 112.50(15) . . ?
C17 C22 H22 108.0 . . ?
C17 C22 C24 110.30(15) . . ?
C23 C22 H22 108.0 . . ?
C23 C22 C24 109.82(15) . . ?
C24 C22 H22 108.0 . . ?
C5 C4 N1 116.75(17) . . ?
C5 C4 C9 124.62(17) . . ?
C9 C4 N1 118.53(15) . . ?
C4 C9 C13 123.32(16) . . ?
C8 C9 C13 120.58(18) . . ?
C8 C9 C4 115.95(18) . . ?
C35 C36 H36 125.0 . . ?
C35 C36 C37 110.02(17) . . ?
C37 C36 H36 125.0 . . ?
C34 C38 H38A 111.8 . . ?
C34 C38 H38B 111.8 . . ?
C34 C38 C37 99.84(15) . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38A 111.8 . . ?
C37 C38 H38B 111.8 . . ?
P2 C37 H37 114.0 . . ?
C36 C37 P2 110.36(13) . . ?
C36 C37 C38 101.44(17) . . ?
C36 C37 H37 114.0 . . ?
C38 C37 P2 101.58(12) . . ?
C38 C37 H37 114.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
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 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.85(19) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.23(19) . . ?
C19 C20 H20 119.4 . . ?
C5 C10 H10 107.6 . . ?
C5 C10 C12 110.87(19) . . ?
C5 C10 C11 112.7(2) . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C11 C10 C12 110.32(18) . . ?
C21 C25 H25 107.6 . . ?
C21 C25 C26 109.11(18) . . ?
C21 C25 C27 113.23(18) . . ?
C26 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C27 C25 C26 111.45(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.3(2) . . ?
C32 C33 H33 119.9 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(2) . . ?
C19 C18 H18 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C32 C31 C30 119.2(2) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C7 C8 C9 121.4(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.05(15) . . ?
C2 C3 H3 126.5 . . ?
C1 P1A P2A 98.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P2 C28 C33 149.77(15) . . . . ?
P1 P2 C28 C29 -38.1(2) . . . . ?
P1 P2 C37 C36 -59.45(14) . . . . ?
P1 P2 C37 C38 47.53(12) . . . . ?
P1 C1 N2 C16 8.6(2) . . . . ?
P1 C1 N2 C3 -170.16(12) . . . . ?
P1 C1 N1 C2 168.15(14) . . . . ?
P1 C1 N1 C4 -1.3(3) . . . . ?
P1 C34 C35 C36 -82.30(17) . . . . ?
P1 C34 C38 C37 63.87(15) . . . . ?
P2 P1 C1 N2 -79.89(13) . . . . ?
P2 P1 C1 N1 112.64(16) . . . . ?
P2 P1 C34 C35 79.43(13) . . . . ?
P2 P1 C34 C38 -26.02(12) . . . . ?
P2 C28 C33 C32 174.27(17) . . . . ?
P2 C28 C29 C30 -173.0(2) . . . . ?
C1 P1 C34 C35 177.22(13) . . . . ?
C1 P1 C34 C38 71.78(14) . . . . ?
C1 N2 C16 C21 -79.7(2) . . . . ?
C1 N2 C16 C17 102.25(19) . . . . ?
C1 N2 C3 C2 0.0(2) . . . . ?
C1 N1 C2 C3 0.6(2) . . . . ?
C1 N1 C4 C5 80.3(2) . . . . ?
C1 N1 C4 C9 -103.4(2) . . . . ?
N2 C1 N1 C2 -0.57(18) . . . . ?
N2 C1 N1 C4 -170.04(15) . . . . ?
N2 C16 C17 C22 3.2(2) . . . . ?
N2 C16 C17 C18 -179.86(15) . . . . ?
N1 C1 N2 C16 179.14(14) . . . . ?
N1 C1 N2 C3 0.36(18) . . . . ?
N1 C2 C3 N2 -0.3(2) . . . . ?
N1 C4 C9 C13 -2.2(2) . . . . ?
N1 C4 C9 C8 -177.81(16) . . . . ?
C13 C9 C8 C7 -175.61(18) . . . . ?
C5 C4 C9 C13 173.80(17) . . . . ?
C5 C4 C9 C8 -1.8(3) . . . . ?
C2 N1 C4 C5 -88.0(2) . . . . ?
C2 N1 C4 C9 88.4(2) . . . . ?
C21 C16 C17 C22 -174.75(16) . . . . ?
C21 C16 C17 C18 2.2(3) . . . . ?
C34 P1 C1 N2 -174.07(13) . . . . ?
C34 P1 C1 N1 18.46(19) . . . . ?
C34 C35 C36 C37 -1.8(2) . . . . ?
C34 C38 C37 P2 -74.10(14) . . . . ?
C34 C38 C37 C36 39.72(17) . . . . ?
C16 N2 C3 C2 -178.81(15) . . . . ?
C16 C21 C20 C19 0.0(3) . . . . ?
C16 C21 C25 C26 -94.8(2) . . . . ?
C16 C21 C25 C27 140.48(19) . . . . ?
C16 C17 C22 C23 -142.68(17) . . . . ?
C16 C17 C22 C24 94.33(19) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C28 P2 C37 C36 44.06(16) . . . . ?
C28 P2 C37 C38 151.04(13) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C35 C34 C38 C37 -40.69(17) . . . . ?
C35 C36 C37 P2 82.54(19) . . . . ?
C35 C36 C37 C38 -24.5(2) . . . . ?
C22 C17 C18 C19 176.46(18) . . . . ?
C4 N1 C2 C3 170.70(16) . . . . ?
C4 C5 C10 C12 119.2(2) . . . . ?
C4 C5 C10 C11 -116.6(2) . . . . ?
C4 C5 C6 C7 -1.6(3) . . . . ?
C4 C9 C8 C7 0.1(3) . . . . ?
C38 C34 C35 C36 27.7(2) . . . . ?
C37 P2 C28 C33 57.05(17) . . . . ?
C37 P2 C28 C29 -130.8(2) . . . . ?
C14 C13 C9 C4 144.29(17) . . . . ?
C14 C13 C9 C8 -40.3(2) . . . . ?
C20 C21 C16 N2 -179.88(16) . . . . ?
C20 C21 C16 C17 -1.9(3) . . . . ?
C20 C21 C25 C26 80.4(2) . . . . ?
C20 C21 C25 C27 -44.4(3) . . . . ?
C20 C19 C18 C17 -1.3(3) . . . . ?
C10 C5 C4 N1 0.7(3) . . . . ?
C10 C5 C4 C9 -175.35(18) . . . . ?
C10 C5 C6 C7 176.31(19) . . . . ?
C25 C21 C16 N2 -4.5(2) . . . . ?
C25 C21 C16 C17 173.43(17) . . . . ?
C25 C21 C20 C19 -175.44(19) . . . . ?
C6 C5 C4 N1 178.62(15) . . . . ?
C6 C5 C4 C9 2.5(3) . . . . ?
C6 C5 C10 C12 -58.6(3) . . . . ?
C6 C5 C10 C11 65.6(3) . . . . ?
C6 C7 C8 C9 0.7(3) . . . . ?
C15 C13 C9 C4 -94.3(2) . . . . ?
C15 C13 C9 C8 81.1(2) . . . . ?
C33 C28 C29 C30 -1.0(4) . . . . ?
C33 C32 C31 C30 -0.3(4) . . . . ?
C29 C28 C33 C32 1.7(3) . . . . ?
C29 C30 C31 C32 1.0(4) . . . . ?
C18 C17 C22 C23 40.5(2) . . . . ?
C18 C17 C22 C24 -82.5(2) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C31 C32 C33 C28 -1.1(3) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C3 N2 C16 C21 98.9(2) . . . . ?
C3 N2 C16 C17 -79.1(2) . . . . ?
P1A C1 N2 C16 -41.7(5) . . . . ?
P1A C1 N2 C3 139.5(5) . . . . ?
P1A C1 N1 C2 -136.4(5) . . . . ?
P1A C1 N1 C4 54.2(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_original_sample_id AB120_2_1
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1415574'
_audit_update_record             
;
2015-07-28 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_date             2015-07-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Ga, C34 H48 N3 P2'
_chemical_formula_sum            'C34 H48 Cl4 Ga N3 P2'
_chemical_formula_weight         772.21
_chemical_absolute_configuration ?
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.7393(3)
_cell_length_b                   13.1426(2)
_cell_length_c                   16.1564(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.0700(10)
_cell_angle_gamma                90
_cell_volume                     3796.52(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7680
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.46
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0678 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.8412.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DME/hexane'
_exptl_crystal_size_max          0.331
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24678
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.093
_diffrn_reflns_theta_min         1.923
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART Apex2'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.631
_reflns_Friedel_fraction_full    0.784
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                9562
_reflns_number_total             11114
_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.
;
# start Validation Reply Form
_vrf_PLAT094_5c                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.61 Report
RESPONSE: Residual electron density found close to disordered Ga and cannnot be described by further disorder.
;

# end Validation Reply Form
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 3247 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      0.952
_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)+(0.0261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 GaY-Cl3Y = GaY-Cl2Y = GaY-Cl1Y = GaY-Cl4Y
 2.17559 with sigma of 0.05
 Cl3Y-Cl4Y = Cl3Y-Cl2Y = Cl3Y-Cl1Y = Cl4Y-Cl2Y = Cl4Y-Cl1Y = Cl2Y-Cl1Y
 3.55045 with sigma of 0.05
 GaX-Cl3X = GaX-Cl2X = GaX-Cl1X = GaX-Cl4X
 2.17559 with sigma of 0.05
 Cl3X-Cl4X = Cl3X-Cl2X = Cl3X-Cl1X = Cl4X-Cl2X = Cl4X-Cl1X = Cl2X-Cl1X
 3.55045 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Cl1X \\sim Cl1Y: within 1.7A with sigma of 0.002 and sigma for terminal atoms
of 0.004
Uanis(GaX) = Uanis(GaY)
Uanis(Cl2X) = Uanis(Cl2Y)
Uanis(Cl3X) = Uanis(Cl3Y)
Uanis(Cl4X) = Uanis(Cl4Y)
4. Others
 Sof(GaY)=Sof(Cl3Y)=Sof(Cl4Y)=Sof(Cl1Y)=Sof(Cl2Y)=1-FVAR(1)
 Sof(GaX)=Sof(Cl3X)=Sof(Cl4X)=Sof(Cl1X)=Sof(Cl2X)=FVAR(1)
 1(DFIX)=1(DFIX)=FVAR(2)
 1(DFIX)=1(DFIX)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C33(H33), C25(H25), C30(H30), C22(H22), C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C7(H7), C2(H2), C19(H19), C20(H20), C3(H3), C31(H31),
 C32(H32), C8(H8)
5.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C), C12(H12A,H12B,H12C), C29(H29A,H29B,H29C), C23(H23A,H23B,H23C), C28(H28A,
 H28B,H28C), C27(H27A,H27B,H27C), C14(H14A,H14B,H14C)
;
_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
GaX Ga 0.69554(2) 0.20312(3) 0.39336(2) 0.01759(11) Uani 0.986(3) 1 d D . P A 1
Cl3X Cl 0.65109(6) 0.22690(9) 0.24661(6) 0.0259(2) Uani 0.986(3) 1 d D . P A 1
Cl4X Cl 0.65050(6) 0.31472(8) 0.45544(6) 0.0253(2) Uani 0.986(3) 1 d D . P A 1
P1 P 0.45808(5) 0.18328(5) 0.59337(5) 0.01539(15) Uani 1 1 d . . . . .
Cl1X Cl 0.66884(5) 0.05008(6) 0.42116(6) 0.0258(2) Uani 0.986(3) 1 d D U P A 1
P2 P 0.51588(5) 0.11640(6) 0.51124(6) 0.01770(16) Uani 1 1 d . . . . .
Cl2X Cl 0.81640(5) 0.22117(9) 0.45114(7) 0.0279(2) Uani 0.986(3) 1 d D . P A 1
N2 N 0.35506(14) 0.27662(16) 0.43227(16) 0.0136(4) Uani 1 1 d . . . . .
N1 N 0.40284(13) 0.38816(17) 0.53944(16) 0.0133(4) Uani 1 1 d . . . . .
N3 N 0.49088(16) -0.00646(18) 0.50378(18) 0.0226(6) Uani 1 1 d . . . . .
C6 C 0.53876(18) 0.5348(2) 0.7351(2) 0.0232(6) Uani 1 1 d . . . . .
H6 H 0.5825 0.5750 0.7510 0.028 Uiso 1 1 calc R . . . .
C18 C 0.27704(19) 0.0173(2) 0.3672(2) 0.0237(6) Uani 1 1 d . . . . .
H18 H 0.2499 -0.0319 0.3841 0.028 Uiso 1 1 calc R . . . .
C4 C 0.44037(16) 0.4344(2) 0.62895(19) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.50419(17) 0.4929(2) 0.6480(2) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.53413(17) 0.5139(2) 0.5769(2) 0.0198(6) Uani 1 1 d . . . . .
H10 H 0.5156 0.4587 0.5300 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5102(2) 0.5186(2) 0.7994(2) 0.0268(7) Uani 1 1 d . . . . .
H7 H 0.5351 0.5467 0.8590 0.032 Uiso 1 1 calc R . . . .
C2 C 0.34600(17) 0.4358(2) 0.4674(2) 0.0172(6) Uani 1 1 d . . . . .
H2 H 0.3311 0.5048 0.4654 0.021 Uiso 1 1 calc R . . . .
C33 C 0.60868(18) 0.1369(2) 0.6135(2) 0.0210(6) Uani 1 1 d . . . . .
H33 H 0.6528 0.1235 0.6000 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2997(2) -0.0049(2) 0.2990(2) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.2885 -0.0696 0.2702 0.032 Uiso 1 1 calc R . . . .
C20 C 0.33806(19) 0.0657(2) 0.2724(2) 0.0243(7) Uani 1 1 d . . . . .
H20 H 0.3517 0.0496 0.2241 0.029 Uiso 1 1 calc R . . . .
C1 C 0.40845(16) 0.29045(19) 0.51773(19) 0.0127(5) Uani 1 1 d . . . . .
C24 C 0.2776(2) 0.0519(3) 0.5508(2) 0.0288(7) Uani 1 1 d . . . . .
H24A H 0.2460 -0.0067 0.5208 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.2653 0.0761 0.6002 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.3303 0.0316 0.5762 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.29374(17) 0.1115(2) 0.4115(2) 0.0175(6) Uani 1 1 d . . . . .
C3 C 0.31544(17) 0.3663(2) 0.4002(2) 0.0177(6) Uani 1 1 d . . . . .
H3 H 0.2748 0.3768 0.3423 0.021 Uiso 1 1 calc R . . . .
C25 C 0.39617(18) 0.2395(2) 0.2814(2) 0.0213(6) Uani 1 1 d . . . . .
H25 H 0.4185 0.2921 0.3302 0.026 Uiso 1 1 calc R . . . .
C30 C 0.54916(17) 0.2346(2) 0.6836(2) 0.0186(6) Uani 1 1 d . . . . .
H30 H 0.5444 0.2945 0.7190 0.022 Uiso 1 1 calc R . . . .
C31 C 0.57994(18) 0.1388(2) 0.7385(2) 0.0222(6) Uani 1 1 d . . . . .
H31 H 0.5762 0.1209 0.7933 0.027 Uiso 1 1 calc R . . . .
C21 C 0.35719(17) 0.1602(2) 0.3149(2) 0.0180(6) Uani 1 1 d . . . . .
C32 C 0.61311(18) 0.0839(2) 0.6974(2) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.6364 0.0199 0.7184 0.026 Uiso 1 1 calc R . . . .
C34 C 0.60232(18) 0.2487(2) 0.6373(2) 0.0221(6) Uani 1 1 d . . . . .
H34A H 0.6512 0.2771 0.6797 0.026 Uiso 1 1 calc R . . . .
H34B H 0.5801 0.2919 0.5821 0.026 Uiso 1 1 calc R . . . .
C15 C 0.2747(2) 0.4326(3) 0.6682(3) 0.0301(8) Uani 1 1 d . . . . .
H15A H 0.2899 0.4598 0.7300 0.045 Uiso 1 1 calc GR . . . .
H15B H 0.2280 0.3943 0.6501 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.2671 0.4888 0.6253 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.33508(17) 0.1794(2) 0.38476(19) 0.0155(5) Uani 1 1 d . . . . .
C22 C 0.26370(18) 0.1373(2) 0.4808(2) 0.0210(6) Uani 1 1 d . . . . .
H22 H 0.2912 0.1989 0.5150 0.025 Uiso 1 1 calc R . . . .
C13 C 0.33587(18) 0.3620(2) 0.6668(2) 0.0221(6) Uani 1 1 d . . . . .
H13 H 0.3189 0.3357 0.6030 0.026 Uiso 1 1 calc R . . . .
C11 C 0.61937(19) 0.5141(3) 0.6169(3) 0.0283(7) Uani 1 1 d . . . . .
H11A H 0.6386 0.5764 0.6526 0.042 Uiso 1 1 calc GR . . . .
H11B H 0.6354 0.5113 0.5673 0.042 Uiso 1 1 calc GR . . . .
H11C H 0.6389 0.4547 0.6567 0.042 Uiso 1 1 calc GR . . . .
C26 C 0.3382(2) 0.2919(3) 0.1958(3) 0.0326(8) Uani 1 1 d . . . . .
H26A H 0.3160 0.2416 0.1468 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.3626 0.3454 0.1760 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.2989 0.3219 0.2098 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.4459(2) 0.4620(2) 0.7773(2) 0.0250(7) Uani 1 1 d . . . . .
H8 H 0.4269 0.4523 0.8218 0.030 Uiso 1 1 calc R . . . .
C12 C 0.5035(2) 0.6153(3) 0.5284(2) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.4488 0.6118 0.4970 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.5238 0.6285 0.4837 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.5181 0.6704 0.5736 0.043 Uiso 1 1 calc GR . . . .
C29 C 0.4837(2) -0.0696(2) 0.5733(2) 0.0294(7) Uani 1 1 d . . . . .
H29A H 0.5300 -0.1081 0.6058 0.044 Uiso 1 1 calc GR . . . .
H29B H 0.4419 -0.1171 0.5444 0.044 Uiso 1 1 calc GR . . . .
H29C H 0.4742 -0.0264 0.6168 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.1811(2) 0.1652(3) 0.4332(3) 0.0328(8) Uani 1 1 d . . . . .
H23A H 0.1522 0.1057 0.4004 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.1742 0.2205 0.3897 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.1636 0.1872 0.4788 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.40851(18) 0.4188(2) 0.6908(2) 0.0183(6) Uani 1 1 d . . . . .
C28 C 0.4951(2) -0.0654(3) 0.4289(3) 0.0325(8) Uani 1 1 d . . . . .
H28A H 0.4938 -0.0190 0.3808 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.4525 -0.1122 0.4039 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.5418 -0.1044 0.4522 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.4588(2) 0.1945(2) 0.2608(3) 0.0290(7) Uani 1 1 d . . . . .
H27A H 0.4951 0.1601 0.3154 0.044 Uiso 1 1 calc GR . . . .
H27B H 0.4838 0.2492 0.2432 0.044 Uiso 1 1 calc GR . . . .
H27C H 0.4376 0.1455 0.2106 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.3464(2) 0.2702(3) 0.7294(3) 0.0352(9) Uani 1 1 d . . . . .
H14A H 0.3650 0.2934 0.7929 0.053 Uiso 1 1 calc GR . . . .
H14B H 0.3826 0.2231 0.7234 0.053 Uiso 1 1 calc GR . . . .
H14C H 0.2984 0.2355 0.7120 0.053 Uiso 1 1 calc GR . . . .
GaY Ga 0.712(3) 0.203(3) 0.388(3) 0.01759(11) Uani 0.014(3) 1 d D . P A 2
Cl3Y Cl 0.660(5) 0.246(7) 0.246(4) 0.0259(2) Uani 0.014(3) 1 d D . P A 2
Cl4Y Cl 0.649(4) 0.281(5) 0.457(5) 0.0253(2) Uani 0.014(3) 1 d D . P A 2
Cl1Y Cl 0.695(5) 0.042(3) 0.406(4) 0.025(4) Uani 0.014(3) 1 d D U P A 2
Cl2Y Cl 0.825(3) 0.253(6) 0.451(5) 0.0279(2) Uani 0.014(3) 1 d 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
GaX Cl3X 2.1739(10) . ?
GaX Cl4X 2.1687(8) . ?
GaX Cl1X 2.1738(8) . ?
GaX Cl2X 2.1752(10) . ?
P1 P2 2.2623(10) . ?
P1 C1 1.850(3) . ?
P1 C30 1.895(3) . ?
P2 N3 1.678(3) . ?
P2 C33 1.895(3) . ?
N2 C1 1.348(4) . ?
N2 C3 1.388(4) . ?
N2 C16 1.457(3) . ?
N1 C4 1.449(4) . ?
N1 C2 1.378(4) . ?
N1 C1 1.348(3) . ?
N3 C29 1.452(4) . ?
N3 C28 1.468(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.391(4) . ?
C6 C7 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C18 C17 1.397(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.403(4) . ?
C5 C10 1.524(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.526(4) . ?
C10 C12 1.533(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(4) . ?
C33 H33 1.0000 . ?
C33 C32 1.495(4) . ?
C33 C34 1.537(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C22 1.534(4) . ?
C17 C16 1.396(4) . ?
C17 C22 1.511(4) . ?
C3 H3 0.9500 . ?
C25 H25 1.0000 . ?
C25 C21 1.525(4) . ?
C25 C26 1.534(5) . ?
C25 C27 1.529(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.511(4) . ?
C30 C34 1.536(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.326(4) . ?
C21 C16 1.396(4) . ?
C32 H32 0.9500 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.530(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.524(5) . ?
C13 H13 1.0000 . ?
C13 C9 1.514(4) . ?
C13 C14 1.530(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.396(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
GaY Cl3Y 2.16(5) . ?
GaY Cl4Y 2.25(5) . ?
GaY Cl1Y 2.17(4) . ?
GaY Cl2Y 2.14(5) . ?

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
Cl3X GaX Cl2X 108.35(4) . . ?
Cl4X GaX Cl3X 110.61(4) . . ?
Cl4X GaX Cl1X 110.33(4) . . ?
Cl4X GaX Cl2X 108.53(4) . . ?
Cl1X GaX Cl3X 109.71(4) . . ?
Cl1X GaX Cl2X 109.27(4) . . ?
C1 P1 P2 99.55(8) . . ?
C1 P1 C30 107.53(13) . . ?
C30 P1 P2 92.30(9) . . ?
N3 P2 P1 102.12(9) . . ?
N3 P2 C33 110.23(14) . . ?
C33 P2 P1 88.56(9) . . ?
C1 N2 C3 109.9(2) . . ?
C1 N2 C16 125.3(2) . . ?
C3 N2 C16 124.4(2) . . ?
C2 N1 C4 122.8(2) . . ?
C1 N1 C4 126.5(2) . . ?
C1 N1 C2 109.9(2) . . ?
C29 N3 P2 128.1(2) . . ?
C29 N3 C28 113.2(3) . . ?
C28 N3 P2 116.7(2) . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C19 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C17 C18 H18 119.7 . . ?
C5 C4 N1 118.9(2) . . ?
C5 C4 C9 124.0(3) . . ?
C9 C4 N1 117.1(2) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C10 120.7(3) . . ?
C4 C5 C10 122.4(3) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 113.0(3) . . ?
C5 C10 C12 110.3(2) . . ?
C11 C10 H10 107.8 . . ?
C11 C10 C12 110.0(3) . . ?
C12 C10 H10 107.8 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 H2 126.3 . . ?
P2 C33 H33 113.3 . . ?
C32 C33 P2 112.8(2) . . ?
C32 C33 H33 113.2 . . ?
C32 C33 C34 101.4(2) . . ?
C34 C33 P2 101.7(2) . . ?
C34 C33 H33 113.2 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
N2 C1 P1 122.64(19) . . ?
N2 C1 N1 106.3(2) . . ?
N1 C1 P1 129.2(2) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
C18 C17 C22 119.8(3) . . ?
C16 C17 C18 116.7(3) . . ?
C16 C17 C22 123.4(3) . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.6(3) . . ?
C2 C3 H3 126.7 . . ?
C21 C25 H25 108.2 . . ?
C21 C25 C26 109.3(3) . . ?
C21 C25 C27 112.9(3) . . ?
C26 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C27 C25 C26 109.9(3) . . ?
P1 C30 H30 115.6 . . ?
C31 C30 P1 99.7(2) . . ?
C31 C30 H30 115.6 . . ?
C31 C30 C34 101.4(2) . . ?
C34 C30 P1 106.8(2) . . ?
C34 C30 H30 115.6 . . ?
C30 C31 H31 125.6 . . ?
C32 C31 C30 108.8(3) . . ?
C32 C31 H31 125.6 . . ?
C20 C21 C25 120.5(3) . . ?
C20 C21 C16 116.6(3) . . ?
C16 C21 C25 122.7(3) . . ?
C33 C32 H32 124.8 . . ?
C31 C32 C33 110.4(3) . . ?
C31 C32 H32 124.8 . . ?
C33 C34 H34A 112.0 . . ?
C33 C34 H34B 112.0 . . ?
C30 C34 C33 98.8(2) . . ?
C30 C34 H34A 112.0 . . ?
C30 C34 H34B 112.0 . . ?
H34A C34 H34B 109.7 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
C17 C16 N2 117.5(2) . . ?
C21 C16 N2 118.5(2) . . ?
C21 C16 C17 124.0(3) . . ?
C24 C22 H22 107.4 . . ?
C17 C22 C24 112.2(3) . . ?
C17 C22 H22 107.4 . . ?
C17 C22 C23 110.6(3) . . ?
C23 C22 C24 111.5(3) . . ?
C23 C22 H22 107.4 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.8(2) . . ?
C9 C13 C15 111.4(2) . . ?
C9 C13 H13 107.6 . . ?
C9 C13 C14 111.8(3) . . ?
C14 C13 H13 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(3) . . ?
C9 C8 H8 119.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 . . ?
C4 C9 C13 123.5(3) . . ?
C8 C9 C4 116.6(3) . . ?
C8 C9 C13 119.9(3) . . ?
N3 C28 H28A 109.5 . . ?
N3 C28 H28B 109.5 . . ?
N3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Cl3Y GaY Cl4Y 107(3) . . ?
Cl3Y GaY Cl1Y 112(3) . . ?
Cl1Y GaY Cl4Y 103(2) . . ?
Cl2Y GaY Cl3Y 111(3) . . ?
Cl2Y GaY Cl4Y 108(3) . . ?
Cl2Y GaY Cl1Y 115(3) . . ?

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