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

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1580479'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H55 Ga N2 P2'
_chemical_formula_weight         803.61

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9222(8)
_cell_length_b                   10.7694(10)
_cell_length_c                   22.723(3)
_cell_angle_alpha                82.923(10)
_cell_angle_beta                 82.048(10)
_cell_angle_gamma                78.025(8)
_cell_volume                     2105.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4558
_cell_measurement_theta_min      1.9390
_cell_measurement_theta_max      29.0956

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.765
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_T_min  0.95170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14768
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.942
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7604
_reflns_number_gt                5789
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1144P)²+6.3842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7604
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.25569(7) 0.15184(8) 0.22419(3) 0.0487(3) Uani 1 1 d . . . . .
P1 P -0.04671(12) 0.18879(10) 0.32715(5) 0.0179(3) Uani 1 1 d . . . . .
N1 N 0.1354(4) 0.1799(4) 0.30560(17) 0.0217(8) Uani 1 1 d . . . . .
C1 C -0.1476(5) 0.2091(5) 0.2672(2) 0.0261(10) Uani 1 1 d . . . . .
H1 H -0.2420 0.1792 0.2744 0.031 Uiso 1 1 calc R U . . .
P2 P -0.10509(13) 0.27472(11) 0.19654(5) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.0786(4) 0.2372(4) 0.17408(17) 0.0224(8) Uani 1 1 d . . . . .
C2 C -0.0955(5) 0.0442(4) 0.3704(2) 0.0211(9) Uani 1 1 d . . . . .
C3 C -0.0910(5) -0.0599(4) 0.3385(2) 0.0260(10) Uani 1 1 d . . . . .
H3 H -0.0616 -0.0537 0.2966 0.031 Uiso 1 1 calc R U . . .
C4 C -0.1292(6) -0.1725(5) 0.3676(3) 0.0341(12) Uani 1 1 d . . . . .
H4 H -0.1272 -0.2422 0.3455 0.041 Uiso 1 1 calc R U . . .
C5 C -0.1698(6) -0.1827(5) 0.4281(3) 0.0349(12) Uani 1 1 d . . . . .
H5 H -0.1940 -0.2603 0.4479 0.042 Uiso 1 1 calc R U . . .
C6 C -0.1758(6) -0.0811(5) 0.4607(2) 0.0327(12) Uani 1 1 d . . . . .
H6 H -0.2053 -0.0883 0.5026 0.039 Uiso 1 1 calc R U . . .
C7 C -0.1382(5) 0.0321(4) 0.4315(2) 0.0237(10) Uani 1 1 d . . . . .
H7 H -0.1419 0.1019 0.4539 0.028 Uiso 1 1 calc R U . . .
C8 C -0.1197(5) 0.3105(4) 0.3786(2) 0.0213(9) Uani 1 1 d . . . . .
C9 C -0.2432(6) 0.4084(5) 0.3654(2) 0.0314(11) Uani 1 1 d . . . . .
H9 H -0.2840 0.4140 0.3285 0.038 Uiso 1 1 calc R U . . .
C10 C -0.3076(7) 0.4981(5) 0.4057(3) 0.0446(15) Uani 1 1 d . . . . .
H10 H -0.3903 0.5652 0.3958 0.053 Uiso 1 1 calc R U . . .
C11 C -0.2521(8) 0.4895(5) 0.4590(3) 0.0527(18) Uani 1 1 d . . . . .
H11 H -0.2992 0.5487 0.4870 0.063 Uiso 1 1 calc R U . . .
C12 C -0.1285(7) 0.3960(5) 0.4731(3) 0.0435(15) Uani 1 1 d . . . . .
H12 H -0.0895 0.3917 0.5103 0.052 Uiso 1 1 calc R U . . .
C13 C -0.0607(6) 0.3079(5) 0.4327(2) 0.0310(11) Uani 1 1 d . . . . .
H13 H 0.0268 0.2451 0.4420 0.037 Uiso 1 1 calc R U . . .
C14 C -0.1712(5) 0.4483(4) 0.1920(2) 0.0234(10) Uani 1 1 d . . . . .
C15 C -0.0842(6) 0.5190(5) 0.2163(2) 0.0300(11) Uani 1 1 d . . . . .
H15 H 0.0099 0.4775 0.2311 0.036 Uiso 1 1 calc R U . . .
C16 C -0.1342(7) 0.6486(5) 0.2190(2) 0.0380(13) Uani 1 1 d . . . . .
H16 H -0.0745 0.6958 0.2357 0.046 Uiso 1 1 calc R U . . .
C17 C -0.2691(7) 0.7097(5) 0.1977(3) 0.0450(15) Uani 1 1 d . . . . .
H17 H -0.3025 0.7990 0.1994 0.054 Uiso 1 1 calc R U . . .
C18 C -0.3572(6) 0.6410(5) 0.1735(3) 0.0429(14) Uani 1 1 d . . . . .
H18 H -0.4512 0.6831 0.1588 0.052 Uiso 1 1 calc R U . . .
C19 C -0.3075(6) 0.5105(5) 0.1709(2) 0.0317(11) Uani 1 1 d . . . . .
H19 H -0.3680 0.4636 0.1544 0.038 Uiso 1 1 calc R U . . .
C20 C -0.2208(5) 0.2235(4) 0.1482(2) 0.0245(10) Uani 1 1 d . . . . .
C21 C -0.2157(5) 0.2727(4) 0.0887(2) 0.0264(10) Uani 1 1 d . . . . .
H21 H -0.1526 0.3336 0.0744 0.032 Uiso 1 1 calc R U . . .
C22 C -0.3010(6) 0.2349(5) 0.0497(2) 0.0343(12) Uani 1 1 d . . . . .
H22 H -0.2963 0.2696 0.0092 0.041 Uiso 1 1 calc R U . . .
C23 C -0.3926(6) 0.1462(5) 0.0706(3) 0.0392(13) Uani 1 1 d . . . . .
H23 H -0.4532 0.1213 0.0446 0.047 Uiso 1 1 calc R U . . .
C24 C -0.3960(6) 0.0946(6) 0.1283(3) 0.0410(14) Uani 1 1 d . . . . .
H24 H -0.4569 0.0319 0.1421 0.049 Uiso 1 1 calc R U . . .
C25 C -0.3108(6) 0.1328(5) 0.1676(3) 0.0338(12) Uani 1 1 d . . . . .
H25 H -0.3146 0.0962 0.2079 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2469(5) 0.1786(4) 0.3459(2) 0.0231(10) Uani 1 1 d . . . . .
C27 C 0.2861(5) 0.2938(5) 0.3563(2) 0.0291(11) Uani 1 1 d . . . . .
C28 C 0.3978(6) 0.2909(5) 0.3930(3) 0.0350(12) Uani 1 1 d . . . . .
H28 H 0.4214 0.3689 0.4009 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4764(6) 0.1767(5) 0.4186(3) 0.0377(13) Uani 1 1 d . . . . .
H29 H 0.5511 0.1763 0.4447 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4452(6) 0.0638(5) 0.4057(2) 0.0332(12) Uani 1 1 d . . . . .
H30 H 0.5025 -0.0144 0.4219 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3317(5) 0.0607(4) 0.3696(2) 0.0248(10) Uani 1 1 d . . . . .
C32 C 0.2178(6) 0.4203(5) 0.3231(3) 0.0353(12) Uani 1 1 d . . . . .
H32 H 0.1200 0.4102 0.3092 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3283(7) 0.4501(6) 0.2680(3) 0.0558(18) Uani 1 1 d . . . . .
H33A H 0.2801 0.5273 0.2448 0.084 Uiso 1 1 calc R U . . .
H33B H 0.3515 0.3784 0.2433 0.084 Uiso 1 1 calc R U . . .
H33C H 0.4240 0.4637 0.2805 0.084 Uiso 1 1 calc R U . . .
C34 C 0.1790(7) 0.5314(5) 0.3614(3) 0.0526(17) Uani 1 1 d . . . . .
H34A H 0.2739 0.5468 0.3738 0.079 Uiso 1 1 calc R U . . .
H34B H 0.1089 0.5110 0.3968 0.079 Uiso 1 1 calc R U . . .
H34C H 0.1291 0.6079 0.3382 0.079 Uiso 1 1 calc R U . . .
C35 C 0.3079(6) -0.0677(4) 0.3555(2) 0.0292(11) Uani 1 1 d . . . . .
H35 H 0.2204 -0.0522 0.3306 0.035 Uiso 1 1 calc R U . . .
C36 C 0.4539(6) -0.1372(6) 0.3188(3) 0.0450(15) Uani 1 1 d . . . . .
H36A H 0.4807 -0.0817 0.2830 0.067 Uiso 1 1 calc R U . . .
H36B H 0.4334 -0.2160 0.3069 0.067 Uiso 1 1 calc R U . . .
H36C H 0.5397 -0.1578 0.3432 0.067 Uiso 1 1 calc R U . . .
C37 C 0.2668(6) -0.1518(5) 0.4116(3) 0.0357(12) Uani 1 1 d . . . . .
H37A H 0.3516 -0.1691 0.4365 0.054 Uiso 1 1 calc R U . . .
H37B H 0.2493 -0.2323 0.4006 0.054 Uiso 1 1 calc R U . . .
H37C H 0.1728 -0.1081 0.4340 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1379(5) 0.2239(4) 0.11246(19) 0.0188(9) Uani 1 1 d . . . . .
C39 C 0.1903(5) 0.3246(4) 0.07581(19) 0.0192(9) Uani 1 1 d . . . . .
C40 C 0.2467(6) 0.3078(5) 0.0170(2) 0.0282(11) Uani 1 1 d . . . . .
H40 H 0.2806 0.3764 -0.0080 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2549(6) 0.1934(5) -0.0064(2) 0.0296(11) Uani 1 1 d . . . . .
H41 H 0.2915 0.1842 -0.0473 0.035 Uiso 1 1 calc R U . . .
C42 C 0.2097(5) 0.0940(5) 0.0301(2) 0.0294(11) Uani 1 1 d . . . . .
H42 H 0.2187 0.0147 0.0144 0.035 Uiso 1 1 calc R U . . .
C43 C 0.1507(5) 0.1055(4) 0.0896(2) 0.0255(10) Uani 1 1 d . . . . .
C44 C 0.1903(5) 0.4513(4) 0.0994(2) 0.0234(10) Uani 1 1 d . . . . .
H44 H 0.1547 0.4434 0.1432 0.028 Uiso 1 1 calc R U . . .
C45 C 0.3529(6) 0.4812(5) 0.0913(3) 0.0338(12) Uani 1 1 d . . . . .
H45A H 0.4233 0.4100 0.1102 0.051 Uiso 1 1 calc R U . . .
H45B H 0.3509 0.5590 0.1100 0.051 Uiso 1 1 calc R U . . .
H45C H 0.3885 0.4940 0.0487 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0771(6) 0.5596(4) 0.0698(2) 0.0312(11) Uani 1 1 d . . . . .
H46A H 0.1096 0.5697 0.0267 0.047 Uiso 1 1 calc R U . . .
H46B H 0.0757 0.6391 0.0869 0.047 Uiso 1 1 calc R U . . .
H46C H -0.0265 0.5395 0.0767 0.047 Uiso 1 1 calc R U . . .
C47 C 0.1042(6) -0.0107(5) 0.1265(3) 0.0354(12) Uani 1 1 d . . . . .
H47 H 0.0480 0.0156 0.1656 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2485(8) -0.1138(6) 0.1386(3) 0.0570(18) Uani 1 1 d . . . . .
H48A H 0.3097 -0.1344 0.1005 0.086 Uiso 1 1 calc R U . . .
H48B H 0.2162 -0.1908 0.1595 0.086 Uiso 1 1 calc R U . . .
H48C H 0.3110 -0.0816 0.1632 0.086 Uiso 1 1 calc R U . . .
C49 C -0.0004(7) -0.0705(5) 0.0954(3) 0.0412(14) Uani 1 1 d . . . . .
H49A H -0.0890 -0.0053 0.0845 0.062 Uiso 1 1 calc R U . . .
H49B H -0.0368 -0.1390 0.1225 0.062 Uiso 1 1 calc R U . . .
H49C H 0.0575 -0.1056 0.0593 0.062 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 N1 2.030(4) . ?
Ga1 N2 2.067(4) . ?
P1 N1 1.618(4) . ?
P1 C1 1.702(5) . ?
P1 C8 1.822(5) . ?
P1 C2 1.835(4) . ?
N1 C26 1.438(6) . ?
C1 P2 1.698(5) . ?
C1 H1 0.9500 . ?
P2 N2 1.629(4) . ?
P2 C20 1.810(5) . ?
P2 C14 1.834(5) . ?
N2 C38 1.440(6) . ?
C2 C7 1.387(7) . ?
C2 C3 1.398(6) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C13 1.398(7) . ?
C9 C10 1.394(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.357(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.379(7) . ?
C14 C15 1.397(7) . ?
C15 C16 1.381(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.384(7) . ?
C20 C21 1.388(7) . ?
C21 C22 1.391(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.358(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.412(7) . ?
C26 C31 1.422(7) . ?
C27 C28 1.378(7) . ?
C27 C32 1.525(7) . ?
C28 C29 1.387(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(7) . ?
C30 H30 0.9500 . ?
C31 C35 1.521(7) . ?
C32 C34 1.518(8) . ?
C32 C33 1.528(8) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.518(8) . ?
C35 C36 1.549(7) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.404(6) . ?
C38 C43 1.412(6) . ?
C39 C40 1.381(7) . ?
C39 C44 1.525(6) . ?
C40 C41 1.386(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.365(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(7) . ?
C42 H42 0.9500 . ?
C43 C47 1.517(7) . ?
C44 C46 1.530(7) . ?
C44 C45 1.533(6) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.526(7) . ?
C47 C48 1.548(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N1 Ga1 N2 96.92(15) . . ?
N1 P1 C1 110.6(2) . . ?
N1 P1 C8 111.6(2) . . ?
C1 P1 C8 112.9(2) . . ?
N1 P1 C2 114.34(19) . . ?
C1 P1 C2 104.2(2) . . ?
C8 P1 C2 102.8(2) . . ?
C26 N1 P1 123.2(3) . . ?
C26 N1 Ga1 106.6(3) . . ?
P1 N1 Ga1 129.9(2) . . ?
P2 C1 P1 129.9(3) . . ?
P2 C1 H1 115.1 . . ?
P1 C1 H1 115.1 . . ?
N2 P2 C1 111.4(2) . . ?
N2 P2 C20 111.8(2) . . ?
C1 P2 C20 108.5(2) . . ?
N2 P2 C14 111.2(2) . . ?
C1 P2 C14 110.1(2) . . ?
C20 P2 C14 103.7(2) . . ?
C38 N2 P2 122.8(3) . . ?
C38 N2 Ga1 106.8(3) . . ?
P2 N2 Ga1 128.2(2) . . ?
C7 C2 C3 118.4(4) . . ?
C7 C2 P1 124.7(3) . . ?
C3 C2 P1 116.8(4) . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 120.0(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 P1 119.7(4) . . ?
C13 C8 P1 122.6(4) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.8(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C19 C14 C15 118.8(5) . . ?
C19 C14 P2 123.7(4) . . ?
C15 C14 P2 117.3(4) . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.7(5) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C25 C20 C21 118.1(4) . . ?
C25 C20 P2 122.5(4) . . ?
C21 C20 P2 119.4(4) . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.4(5) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 119.3(4) . . ?
C27 C26 N1 120.1(4) . . ?
C31 C26 N1 120.1(4) . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 C32 119.1(4) . . ?
C26 C27 C32 121.0(4) . . ?
C27 C28 C29 121.4(5) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 121.9(5) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 118.3(4) . . ?
C30 C31 C35 118.9(4) . . ?
C26 C31 C35 122.7(4) . . ?
C34 C32 C27 113.8(5) . . ?
C34 C32 C33 110.1(5) . . ?
C27 C32 C33 109.6(4) . . ?
C34 C32 H32 107.7 . . ?
C27 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C31 111.9(4) . . ?
C37 C35 C36 110.0(4) . . ?
C31 C35 C36 110.5(4) . . ?
C37 C35 H35 108.1 . . ?
C31 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.7(4) . . ?
C39 C38 N2 120.9(4) . . ?
C43 C38 N2 119.3(4) . . ?
C40 C39 C38 119.1(4) . . ?
C40 C39 C44 119.0(4) . . ?
C38 C39 C44 121.9(4) . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C42 C41 C40 118.9(5) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 122.0(4) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C38 118.5(4) . . ?
C42 C43 C47 118.0(4) . . ?
C38 C43 C47 123.5(5) . . ?
C39 C44 C46 111.0(4) . . ?
C39 C44 C45 111.3(4) . . ?
C46 C44 C45 111.1(4) . . ?
C39 C44 H44 107.8 . . ?
C46 C44 H44 107.8 . . ?
C45 C44 H44 107.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C49 112.2(5) . . ?
C43 C47 C48 110.5(4) . . ?
C49 C47 C48 107.8(5) . . ?
C43 C47 H47 108.8 . . ?
C49 C47 H47 108.8 . . ?
C48 C47 H47 108.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         1.247
_refine_diff_density_min         -1.500
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 1580480'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H55 Ga I2 N2 P2'
_chemical_formula_weight         1057.41

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4770(19)
_cell_length_b                   10.759(2)
_cell_length_c                   23.466(5)
_cell_angle_alpha                89.37(3)
_cell_angle_beta                 88.94(3)
_cell_angle_gamma                70.95(3)
_cell_volume                     2261.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20883
_cell_measurement_theta_min      0.868
_cell_measurement_theta_max      28.575

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.080
_shelx_estimated_absorpt_T_min   0.903
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20076
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.868
_diffrn_reflns_theta_max         28.575
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.905
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.905
_reflns_number_total             9981
_reflns_number_gt                9241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+32.4082P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9981
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1480
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.59326(5) 0.69428(4) 0.24515(2) 0.02335(11) Uani 1 1 d . . . . .
Ga1 Ga 0.31727(7) 0.72070(6) 0.25220(2) 0.01377(14) Uani 1 1 d . . . . .
P1 P 0.04929(17) 0.88422(14) 0.32055(6) 0.0141(3) Uani 1 1 d . . . . .
N1 N 0.2333(5) 0.8220(4) 0.31996(19) 0.0127(9) Uani 1 1 d . . . . .
C1 C -0.0162(7) 0.8436(6) 0.2581(2) 0.0167(11) Uani 1 1 d . . . . .
H1 H -0.0922 0.8044 0.2629 0.020 Uiso 1 1 calc R U . . .
I2 I 0.31821(5) 0.47968(4) 0.24921(2) 0.02192(11) Uani 1 1 d . . . . .
P2 P 0.03177(17) 0.86159(14) 0.18923(6) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.2158(6) 0.8176(5) 0.1859(2) 0.0162(10) Uani 1 1 d . . . . .
C2 C -0.0111(7) 1.0620(6) 0.3314(3) 0.0186(11) Uani 1 1 d . . . . .
C3 C 0.0356(7) 1.1366(6) 0.2901(3) 0.0190(11) Uani 1 1 d . . . . .
H3 H 0.1058 1.0934 0.2613 0.023 Uiso 1 1 calc R U . . .
C4 C -0.0205(8) 1.2732(6) 0.2912(3) 0.0242(13) Uani 1 1 d . . . . .
H4 H 0.0096 1.3227 0.2626 0.029 Uiso 1 1 calc R U . . .
C5 C -0.1197(9) 1.3375(7) 0.3337(3) 0.0317(16) Uani 1 1 d . . . . .
H5 H -0.1553 1.4308 0.3350 0.038 Uiso 1 1 calc R U . . .
C6 C -0.1665(9) 1.2649(7) 0.3742(3) 0.0339(16) Uani 1 1 d . . . . .
H6 H -0.2353 1.3088 0.4033 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1139(9) 1.1279(7) 0.3729(3) 0.0279(14) Uani 1 1 d . . . . .
H7 H -0.1486 1.0792 0.4007 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0363(7) 0.8238(6) 0.3796(2) 0.0189(11) Uani 1 1 d . . . . .
C9 C -0.0188(8) 0.8608(6) 0.4353(3) 0.0223(13) Uani 1 1 d . . . . .
H9 H 0.0424 0.9135 0.4422 0.027 Uiso 1 1 calc R U . . .
C10 C -0.0906(9) 0.8209(7) 0.4806(3) 0.0265(14) Uani 1 1 d . . . . .
H10 H -0.0767 0.8445 0.5185 0.032 Uiso 1 1 calc R U . . .
C11 C -0.1827(9) 0.7465(7) 0.4703(3) 0.0284(14) Uani 1 1 d . . . . .
H11 H -0.2351 0.7224 0.5011 0.034 Uiso 1 1 calc R U . . .
C12 C -0.1986(9) 0.7076(7) 0.4160(3) 0.0292(15) Uani 1 1 d . . . . .
H12 H -0.2600 0.6549 0.4096 0.035 Uiso 1 1 calc R U . . .
C13 C -0.1260(8) 0.7447(7) 0.3704(3) 0.0235(13) Uani 1 1 d . . . . .
H13 H -0.1368 0.7166 0.3329 0.028 Uiso 1 1 calc R U . . .
C14 C -0.0501(7) 1.0230(6) 0.1569(3) 0.0194(12) Uani 1 1 d . . . . .
C15 C -0.1617(7) 1.1157(6) 0.1868(3) 0.0187(11) Uani 1 1 d . . . . .
H15 H -0.1886 1.0966 0.2243 0.022 Uiso 1 1 calc R U . . .
C16 C -0.2350(8) 1.2375(7) 0.1618(3) 0.0276(14) Uani 1 1 d . . . . .
H16 H -0.3112 1.3019 0.1824 0.033 Uiso 1 1 calc R U . . .
C17 C -0.1969(9) 1.2643(7) 0.1075(3) 0.0286(15) Uani 1 1 d . . . . .
H17 H -0.2456 1.3482 0.0911 0.034 Uiso 1 1 calc R U . . .
C18 C -0.0882(8) 1.1708(7) 0.0760(3) 0.0255(14) Uani 1 1 d . . . . .
H18 H -0.0647 1.1897 0.0380 0.031 Uiso 1 1 calc R U . . .
C19 C -0.0137(7) 1.0486(6) 0.1007(3) 0.0205(12) Uani 1 1 d . . . . .
H19 H 0.0606 0.9836 0.0796 0.025 Uiso 1 1 calc R U . . .
C20 C -0.0549(7) 0.7622(6) 0.1486(2) 0.0184(11) Uani 1 1 d . . . . .
C21 C -0.1506(8) 0.8158(7) 0.1032(3) 0.0250(13) Uani 1 1 d . . . . .
H21 H -0.1693 0.9047 0.0920 0.030 Uiso 1 1 calc R U . . .
C22 C -0.2180(9) 0.7375(7) 0.0747(3) 0.0299(15) Uani 1 1 d . . . . .
H22 H -0.2831 0.7738 0.0441 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1917(9) 0.6094(7) 0.0904(3) 0.0292(15) Uani 1 1 d . . . . .
H23 H -0.2361 0.5565 0.0698 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0997(8) 0.5556(7) 0.1363(3) 0.0268(14) Uani 1 1 d . . . . .
H24 H -0.0825 0.4668 0.1474 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0334(7) 0.6329(6) 0.1658(2) 0.0189(12) Uani 1 1 d . . . . .
H25 H 0.0268 0.5974 0.1978 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3087(7) 0.8215(6) 0.3739(2) 0.0154(11) Uani 1 1 d . . . . .
C27 C 0.3543(7) 0.9293(6) 0.3898(2) 0.0179(11) Uani 1 1 d . . . . .
C28 C 0.3979(8) 0.9357(7) 0.4457(3) 0.0223(12) Uani 1 1 d . . . . .
H28 H 0.4245 1.0096 0.4570 0.027 Uiso 1 1 calc R U . . .
C29 C 0.4039(8) 0.8378(7) 0.4853(3) 0.0258(14) Uani 1 1 d . . . . .
H29 H 0.4293 0.8463 0.5237 0.031 Uiso 1 1 calc R U . . .
C30 C 0.3724(8) 0.7283(7) 0.4682(3) 0.0229(13) Uani 1 1 d . . . . .
H30 H 0.3834 0.6580 0.4945 0.028 Uiso 1 1 calc R U . . .
C31 C 0.3248(7) 0.7178(6) 0.4131(2) 0.0186(11) Uani 1 1 d . . . . .
C32 C 0.3682(8) 1.0351(6) 0.3488(3) 0.0206(12) Uani 1 1 d . . . . .
H32 H 0.3223 1.0253 0.3118 0.025 Uiso 1 1 calc R U . . .
C33 C 0.5351(8) 1.0176(7) 0.3379(3) 0.0280(14) Uani 1 1 d . . . . .
H33A H 0.5438 1.0910 0.3146 0.042 Uiso 1 1 calc R U . . .
H33B H 0.5829 0.9347 0.3177 0.042 Uiso 1 1 calc R U . . .
H33C H 0.5844 1.0159 0.3743 0.042 Uiso 1 1 calc R U . . .
C34 C 0.2902(9) 1.1742(6) 0.3713(3) 0.0254(14) Uani 1 1 d . . . . .
H34A H 0.1859 1.1845 0.3810 0.038 Uiso 1 1 calc R U . . .
H34B H 0.2934 1.2387 0.3419 0.038 Uiso 1 1 calc R U . . .
H34C H 0.3411 1.1884 0.4053 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3069(8) 0.5874(6) 0.3972(3) 0.0209(12) Uani 1 1 d . . . . .
H35 H 0.2519 0.5996 0.3605 0.025 Uiso 1 1 calc R U . . .
C36 C 0.4640(9) 0.4885(7) 0.3873(3) 0.0280(14) Uani 1 1 d . . . . .
H36A H 0.5148 0.5206 0.3567 0.042 Uiso 1 1 calc R U . . .
H36B H 0.4560 0.4033 0.3766 0.042 Uiso 1 1 calc R U . . .
H36C H 0.5213 0.4784 0.4224 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2239(9) 0.5300(7) 0.4413(3) 0.0281(14) Uani 1 1 d . . . . .
H37A H 0.2851 0.5028 0.4753 0.042 Uiso 1 1 calc R U . . .
H37B H 0.2046 0.4537 0.4251 0.042 Uiso 1 1 calc R U . . .
H37C H 0.1289 0.5968 0.4517 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2896(7) 0.8372(6) 0.1334(2) 0.0164(11) Uani 1 1 d . . . . .
C39 C 0.3302(7) 0.9519(6) 0.1262(3) 0.0201(12) Uani 1 1 d . . . . .
C40 C 0.3713(8) 0.9822(7) 0.0717(3) 0.0237(13) Uani 1 1 d . . . . .
H40 H 0.3959 1.0603 0.0661 0.028 Uiso 1 1 calc R U . . .
C41 C 0.3769(8) 0.9019(8) 0.0260(3) 0.0287(15) Uani 1 1 d . . . . .
H41 H 0.3965 0.9284 -0.0112 0.034 Uiso 1 1 calc R U . . .
C42 C 0.3540(7) 0.7820(7) 0.0345(2) 0.0219(12) Uani 1 1 d . . . . .
H42 H 0.3679 0.7228 0.0035 0.026 Uiso 1 1 calc R U . . .
C43 C 0.3104(7) 0.7469(6) 0.0882(2) 0.0180(11) Uani 1 1 d . . . . .
C44 C 0.3353(8) 1.0436(7) 0.1740(3) 0.0252(13) Uani 1 1 d . . . . .
H44 H 0.3095 1.0065 0.2105 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4933(9) 1.0523(8) 0.1794(3) 0.0327(16) Uani 1 1 d . . . . .
H45A H 0.5662 0.9635 0.1804 0.049 Uiso 1 1 calc R U . . .
H45B H 0.4992 1.0984 0.2146 0.049 Uiso 1 1 calc R U . . .
H45C H 0.5152 1.1006 0.1466 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2246(9) 1.1840(7) 0.1668(3) 0.0304(15) Uani 1 1 d . . . . .
H46A H 0.2410 1.2190 0.1294 0.046 Uiso 1 1 calc R U . . .
H46B H 0.2404 1.2405 0.1968 0.046 Uiso 1 1 calc R U . . .
H46C H 0.1222 1.1817 0.1696 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2973(7) 0.6113(6) 0.0961(2) 0.0187(11) Uani 1 1 d . . . . .
H47 H 0.2458 0.6094 0.1335 0.022 Uiso 1 1 calc R U . . .
C48 C 0.4527(8) 0.5110(7) 0.0986(3) 0.0278(14) Uani 1 1 d . . . . .
H48A H 0.5047 0.5099 0.0621 0.042 Uiso 1 1 calc R U . . .
H48B H 0.4451 0.4236 0.1064 0.042 Uiso 1 1 calc R U . . .
H48C H 0.5085 0.5345 0.1291 0.042 Uiso 1 1 calc R U . . .
C49 C 0.2083(8) 0.5736(7) 0.0497(3) 0.0240(13) Uani 1 1 d . . . . .
H49A H 0.1093 0.6403 0.0474 0.036 Uiso 1 1 calc R U . . .
H49B H 0.1976 0.4880 0.0590 0.036 Uiso 1 1 calc R U . . .
H49C H 0.2610 0.5682 0.0130 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 The data completeness is low at 90.5% (theta full) due to the experimental
 constraint that only one phi scan could be collected at the synchrotron.
;

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
I1 Ga1 2.5395(9) . ?
Ga1 N1 1.943(5) . ?
Ga1 N2 1.948(5) . ?
Ga1 I2 2.5919(9) . ?
P1 N1 1.651(5) . ?
P1 C1 1.717(6) . ?
P1 C8 1.811(6) . ?
P1 C2 1.828(6) . ?
N1 C26 1.463(7) . ?
C1 P2 1.697(6) . ?
C1 H1 0.9500 . ?
P2 N2 1.652(5) . ?
P2 C14 1.818(6) . ?
P2 C20 1.830(6) . ?
N2 C38 1.455(7) . ?
C2 C7 1.390(9) . ?
C2 C3 1.406(8) . ?
C3 C4 1.390(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(10) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.401(8) . ?
C8 C13 1.406(8) . ?
C9 C10 1.390(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.380(9) . ?
C14 C19 1.405(8) . ?
C15 C16 1.397(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.395(8) . ?
C20 C21 1.404(8) . ?
C21 C22 1.394(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.410(8) . ?
C26 C27 1.419(7) . ?
C27 C28 1.392(8) . ?
C27 C32 1.520(8) . ?
C28 C29 1.386(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(8) . ?
C30 H30 0.9500 . ?
C31 C35 1.518(8) . ?
C32 C34 1.531(9) . ?
C32 C33 1.547(10) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.531(9) . ?
C35 C36 1.536(10) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.413(8) . ?
C38 C39 1.414(8) . ?
C39 C40 1.396(8) . ?
C39 C44 1.515(9) . ?
C40 C41 1.372(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(8) . ?
C42 H42 0.9500 . ?
C43 C47 1.514(8) . ?
C44 C45 1.538(10) . ?
C44 C46 1.541(10) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.517(10) . ?
C47 C49 1.526(8) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
N1 Ga1 N2 108.3(2) . . ?
N1 Ga1 I1 108.65(15) . . ?
N2 Ga1 I1 109.42(15) . . ?
N1 Ga1 I2 117.35(14) . . ?
N2 Ga1 I2 110.16(14) . . ?
I1 Ga1 I2 102.65(4) . . ?
N1 P1 C1 108.9(3) . . ?
N1 P1 C8 112.7(3) . . ?
C1 P1 C8 108.4(3) . . ?
N1 P1 C2 110.6(3) . . ?
C1 P1 C2 112.1(3) . . ?
C8 P1 C2 104.0(3) . . ?
C26 N1 P1 117.2(4) . . ?
C26 N1 Ga1 126.9(4) . . ?
P1 N1 Ga1 114.0(2) . . ?
P2 C1 P1 130.9(3) . . ?
P2 C1 H1 114.6 . . ?
P1 C1 H1 114.6 . . ?
N2 P2 C1 107.0(3) . . ?
N2 P2 C14 110.0(3) . . ?
C1 P2 C14 117.0(3) . . ?
N2 P2 C20 116.7(3) . . ?
C1 P2 C20 104.6(3) . . ?
C14 P2 C20 101.7(3) . . ?
C38 N2 P2 119.8(4) . . ?
C38 N2 Ga1 124.9(4) . . ?
P2 N2 Ga1 114.8(3) . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 P1 124.2(5) . . ?
C3 C2 P1 116.7(5) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.5(6) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 P1 119.8(4) . . ?
C13 C8 P1 121.2(5) . . ?
C10 C9 C8 120.3(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 120.0(6) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 C19 120.4(6) . . ?
C15 C14 P2 118.0(5) . . ?
C19 C14 P2 121.2(5) . . ?
C14 C15 C16 119.7(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 119.3(6) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C25 C20 C21 119.2(5) . . ?
C25 C20 P2 119.0(4) . . ?
C21 C20 P2 121.6(5) . . ?
C22 C21 C20 119.6(6) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 120.8(6) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.3(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.6(6) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C20 120.4(6) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.9(5) . . ?
C31 C26 N1 119.6(5) . . ?
C27 C26 N1 121.2(5) . . ?
C28 C27 C26 118.6(5) . . ?
C28 C27 C32 116.9(5) . . ?
C26 C27 C32 124.3(5) . . ?
C29 C28 C27 122.0(6) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.5(6) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 119.6(5) . . ?
C30 C31 C35 116.9(5) . . ?
C26 C31 C35 123.3(5) . . ?
C27 C32 C34 112.6(5) . . ?
C27 C32 C33 109.7(5) . . ?
C34 C32 C33 108.6(5) . . ?
C27 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 115.4(5) . . ?
C31 C35 C36 107.6(5) . . ?
C37 C35 C36 108.8(5) . . ?
C31 C35 H35 108.3 . . ?
C37 C35 H35 108.3 . . ?
C36 C35 H35 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 120.3(5) . . ?
C43 C38 N2 119.9(5) . . ?
C39 C38 N2 119.7(5) . . ?
C40 C39 C38 118.3(6) . . ?
C40 C39 C44 117.2(5) . . ?
C38 C39 C44 124.4(5) . . ?
C41 C40 C39 121.6(6) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.9(6) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C38 118.3(5) . . ?
C42 C43 C47 118.8(5) . . ?
C38 C43 C47 122.8(5) . . ?
C39 C44 C45 110.7(6) . . ?
C39 C44 C46 113.5(6) . . ?
C45 C44 C46 108.4(6) . . ?
C39 C44 H44 108.0 . . ?
C45 C44 H44 108.0 . . ?
C46 C44 H44 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 109.0(5) . . ?
C43 C47 C49 113.7(5) . . ?
C48 C47 C49 109.8(5) . . ?
C43 C47 H47 108.1 . . ?
C48 C47 H47 108.1 . . ?
C49 C47 H47 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         2.176
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.174

####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1580481'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H55 N2 P2 Tl'
_chemical_formula_weight         938.26

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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.367(3)
_cell_length_b                   19.711(4)
_cell_length_c                   16.535(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.83(3)
_cell_angle_gamma                90
_cell_volume                     4147.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56939
_cell_measurement_theta_min      1.656
_cell_measurement_theta_max      28.610

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.008
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.924
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'ADSC quantum 210r'
_diffrn_measurement_method       'f\ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54404
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         28.610
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             9815
_reflns_number_gt                9438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+6.0504P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9815
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.51510(2) 0.04275(2) 0.61876(2) 0.01551(5) Uani 1 1 d . . . . .
P1 P 0.43598(5) 0.03128(3) 0.81856(4) 0.01058(11) Uani 1 1 d . . . . .
N1 N 0.40927(16) 0.04279(9) 0.71732(14) 0.0109(4) Uani 1 1 d . . . . .
C1 C 0.55967(17) -0.00184(11) 0.85876(15) 0.0113(4) Uani 1 1 d . . . . .
H1 H 0.5935 0.0042 0.9178 0.014 Uiso 1 1 calc R U . . .
P2 P 0.62836(5) -0.04478(3) 0.80293(4) 0.01115(12) Uani 1 1 d . . . . .
N2 N 0.66010(15) -0.00743(10) 0.72760(14) 0.0132(4) Uani 1 1 d . . . . .
C2 C 0.43189(18) 0.10841(12) 0.88037(16) 0.0131(4) Uani 1 1 d . . . . .
C3 C 0.5083(2) 0.15803(13) 0.88655(16) 0.0165(5) Uani 1 1 d . . . . .
H3 H 0.5602 0.1508 0.8590 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5106(2) 0.21750(13) 0.93168(18) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.5636 0.2504 0.9350 0.023 Uiso 1 1 calc R U . . .
C5 C 0.4349(2) 0.22884(13) 0.97216(18) 0.0205(5) Uani 1 1 d . . . . .
H5 H 0.4358 0.2696 1.0030 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3582(2) 0.18023(14) 0.96716(19) 0.0224(5) Uani 1 1 d . . . . .
H6 H 0.3063 0.1879 0.9945 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3569(2) 0.12010(13) 0.92223(17) 0.0176(5) Uani 1 1 d . . . . .
H7 H 0.3047 0.0868 0.9200 0.021 Uiso 1 1 calc R U . . .
C8 C 0.33461(19) -0.01913(12) 0.84398(16) 0.0133(4) Uani 1 1 d . . . . .
C9 C 0.3643(2) -0.07312(12) 0.90081(17) 0.0164(5) Uani 1 1 d . . . . .
H9 H 0.4366 -0.0845 0.9237 0.020 Uiso 1 1 calc R U . . .
C10 C 0.2893(2) -0.11065(13) 0.92438(17) 0.0183(5) Uani 1 1 d . . . . .
H10 H 0.3105 -0.1477 0.9626 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1835(2) -0.09399(13) 0.89213(18) 0.0193(5) Uani 1 1 d . . . . .
H11 H 0.1323 -0.1199 0.9077 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1527(2) -0.03934(13) 0.8371(2) 0.0191(6) Uani 1 1 d . . . . .
H12 H 0.0806 -0.0273 0.8160 0.023 Uiso 1 1 calc R U . . .
C13 C 0.22745(19) -0.00206(13) 0.81257(16) 0.0160(4) Uani 1 1 d . . . . .
H13 H 0.2058 0.0350 0.7745 0.019 Uiso 1 1 calc R U . . .
C14 C 0.55479(18) -0.11951(11) 0.75244(17) 0.0138(4) Uani 1 1 d . . . . .
C15 C 0.54071(19) -0.13598(12) 0.66845(16) 0.0145(4) Uani 1 1 d . . . . .
H15 H 0.5685 -0.1071 0.6346 0.017 Uiso 1 1 calc R U . . .
C16 C 0.4858(2) -0.19497(14) 0.63264(19) 0.0229(5) Uani 1 1 d . . . . .
H16 H 0.4757 -0.2055 0.5746 0.027 Uiso 1 1 calc R U . . .
C17 C 0.4464(2) -0.23772(14) 0.6818(2) 0.0265(6) Uani 1 1 d . . . . .
H17 H 0.4091 -0.2775 0.6577 0.032 Uiso 1 1 calc R U . . .
C18 C 0.4616(2) -0.22228(13) 0.7666(2) 0.0242(6) Uani 1 1 d . . . . .
H18 H 0.4357 -0.2520 0.8008 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5148(2) -0.16331(13) 0.80184(18) 0.0182(5) Uani 1 1 d . . . . .
H19 H 0.5240 -0.1527 0.8597 0.022 Uiso 1 1 calc R U . . .
C20 C 0.74518(18) -0.07740(12) 0.88149(16) 0.0132(4) Uani 1 1 d . . . . .
C21 C 0.7816(2) -0.14277(13) 0.87370(18) 0.0183(5) Uani 1 1 d . . . . .
H21 H 0.7428 -0.1713 0.8287 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8742(2) -0.16648(14) 0.93131(19) 0.0225(5) Uani 1 1 d . . . . .
H22 H 0.8982 -0.2111 0.9255 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9317(2) -0.12530(16) 0.9971(2) 0.0257(6) Uani 1 1 d . . . . .
H23 H 0.9946 -0.1417 1.0366 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8967(2) -0.05995(16) 1.0050(2) 0.0257(6) Uani 1 1 d . . . . .
H24 H 0.9362 -0.0315 1.0498 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8041(2) -0.03608(13) 0.9477(2) 0.0200(6) Uani 1 1 d . . . . .
H25 H 0.7807 0.0086 0.9535 0.024 Uiso 1 1 calc R U . . .
C26 C 0.30601(18) 0.06008(12) 0.66463(15) 0.0116(4) Uani 1 1 d . . . . .
C27 C 0.23540(18) 0.00865(12) 0.62194(16) 0.0128(4) Uani 1 1 d . . . . .
C28 C 0.1328(2) 0.02654(14) 0.57578(17) 0.0163(5) Uani 1 1 d . . . . .
H28 H 0.0845 -0.0079 0.5487 0.020 Uiso 1 1 calc R U . . .
C29 C 0.09976(19) 0.09378(13) 0.56861(17) 0.0172(5) Uani 1 1 d . . . . .
H29 H 0.0285 0.1048 0.5398 0.021 Uiso 1 1 calc R U . . .
C30 C 0.17165(19) 0.14453(12) 0.60379(16) 0.0153(4) Uani 1 1 d . . . . .
H30 H 0.1502 0.1906 0.5959 0.018 Uiso 1 1 calc R U . . .
C31 C 0.27534(18) 0.12899(12) 0.65078(16) 0.0131(4) Uani 1 1 d . . . . .
C32 C 0.26969(19) -0.06478(12) 0.61979(17) 0.0161(5) Uani 1 1 d . . . . .
H32 H 0.3413 -0.0699 0.6617 0.019 Uiso 1 1 calc R U . . .
C33 C 0.2777(2) -0.08088(14) 0.53119(19) 0.0229(5) Uani 1 1 d . . . . .
H33A H 0.2089 -0.0743 0.4887 0.034 Uiso 1 1 calc R U . . .
H33B H 0.3001 -0.1281 0.5296 0.034 Uiso 1 1 calc R U . . .
H33C H 0.3292 -0.0505 0.5187 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1966(2) -0.11586(13) 0.6427(2) 0.0240(6) Uani 1 1 d . . . . .
H34A H 0.1951 -0.1072 0.7007 0.036 Uiso 1 1 calc R U . . .
H34B H 0.2224 -0.1620 0.6392 0.036 Uiso 1 1 calc R U . . .
H34C H 0.1256 -0.1112 0.6030 0.036 Uiso 1 1 calc R U . . .
C35 C 0.35341(19) 0.18649(12) 0.68074(17) 0.0146(4) Uani 1 1 d . . . . .
H35 H 0.4202 0.1667 0.7186 0.018 Uiso 1 1 calc R U . . .
C36 C 0.3779(2) 0.21947(13) 0.60464(18) 0.0195(5) Uani 1 1 d . . . . .
H36A H 0.4052 0.1850 0.5742 0.029 Uiso 1 1 calc R U . . .
H36B H 0.4306 0.2552 0.6250 0.029 Uiso 1 1 calc R U . . .
H36C H 0.3135 0.2392 0.5662 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3164(2) 0.24070(13) 0.73156(17) 0.0191(5) Uani 1 1 d . . . . .
H37A H 0.2535 0.2632 0.6947 0.029 Uiso 1 1 calc R U . . .
H37B H 0.3723 0.2743 0.7531 0.029 Uiso 1 1 calc R U . . .
H37C H 0.2997 0.2193 0.7794 0.029 Uiso 1 1 calc R U . . .
C38 C 0.75862(18) 0.02014(12) 0.72819(16) 0.0135(4) Uani 1 1 d . . . . .
C39 C 0.82794(19) -0.01935(13) 0.69741(16) 0.0146(4) Uani 1 1 d . . . . .
C40 C 0.9175(2) 0.01079(14) 0.68688(18) 0.0190(5) Uani 1 1 d . . . . .
H40 H 0.9625 -0.0154 0.6645 0.023 Uiso 1 1 calc R U . . .
C41 C 0.9426(2) 0.07823(15) 0.70835(19) 0.0220(5) Uani 1 1 d . . . . .
H41 H 1.0042 0.0979 0.7011 0.026 Uiso 1 1 calc R U . . .
C42 C 0.8764(2) 0.11602(13) 0.7404(2) 0.0215(5) Uani 1 1 d . . . . .
H42 H 0.8934 0.1620 0.7555 0.026 Uiso 1 1 calc R U . . .
C43 C 0.78486(19) 0.08844(13) 0.75121(17) 0.0166(5) Uani 1 1 d . . . . .
C44 C 0.8027(2) -0.09272(13) 0.67194(18) 0.0178(5) Uani 1 1 d . . . . .
H44 H 0.7566 -0.1102 0.7050 0.021 Uiso 1 1 calc R U . . .
C45 C 0.7405(3) -0.09765(16) 0.57826(19) 0.0287(6) Uani 1 1 d . . . . .
H45A H 0.6781 -0.0687 0.5664 0.043 Uiso 1 1 calc R U . . .
H45B H 0.7188 -0.1448 0.5641 0.043 Uiso 1 1 calc R U . . .
H45C H 0.7845 -0.0827 0.5439 0.043 Uiso 1 1 calc R U . . .
C46 C 0.9002(2) -0.13831(15) 0.6928(3) 0.0326(7) Uani 1 1 d . . . . .
H46A H 0.8786 -0.1854 0.6783 0.049 Uiso 1 1 calc R U . . .
H46B H 0.9384 -0.1351 0.7536 0.049 Uiso 1 1 calc R U . . .
H46C H 0.9460 -0.1235 0.6599 0.049 Uiso 1 1 calc R U . . .
C47 C 0.7143(2) 0.13406(12) 0.78371(18) 0.0181(5) Uani 1 1 d . . . . .
H47 H 0.6561 0.1057 0.7919 0.022 Uiso 1 1 calc R U . . .
C48 C 0.6653(2) 0.18949(14) 0.7187(2) 0.0266(6) Uani 1 1 d . . . . .
H48A H 0.6124 0.2142 0.7369 0.040 Uiso 1 1 calc R U . . .
H48B H 0.6321 0.1687 0.6631 0.040 Uiso 1 1 calc R U . . .
H48C H 0.7203 0.2210 0.7145 0.040 Uiso 1 1 calc R U . . .
C49 C 0.7735(2) 0.16650(15) 0.8691(2) 0.0237(5) Uani 1 1 d . . . . .
H49A H 0.8027 0.1308 0.9110 0.036 Uiso 1 1 calc R U . . .
H49B H 0.7249 0.1946 0.8887 0.036 Uiso 1 1 calc R U . . .
H49C H 0.8306 0.1948 0.8624 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 The data completeness is low at 95.4% (theta full) due to the experimental
 constraint that only one phi scan could be collected at the synchrotron.
;

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
Tl1 N2 2.416(2) . ?
Tl1 N1 2.463(2) . ?
P1 N1 1.617(2) . ?
P1 C1 1.711(2) . ?
P1 C8 1.830(2) . ?
P1 C2 1.842(2) . ?
N1 C26 1.430(3) . ?
C1 P2 1.712(2) . ?
C1 H1 0.9500 . ?
P2 N2 1.611(2) . ?
P2 C20 1.816(3) . ?
P2 C14 1.825(2) . ?
N2 C38 1.422(3) . ?
C2 C3 1.395(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C13 1.407(3) . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C19 1.402(3) . ?
C15 C16 1.406(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.397(3) . ?
C20 C25 1.398(4) . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.417(3) . ?
C26 C27 1.417(3) . ?
C27 C28 1.396(3) . ?
C27 C32 1.522(3) . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.517(3) . ?
C32 C34 1.529(4) . ?
C32 C33 1.535(4) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.532(3) . ?
C35 C36 1.538(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.414(3) . ?
C38 C39 1.419(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.515(3) . ?
C40 C41 1.390(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(3) . ?
C42 H42 0.9500 . ?
C43 C47 1.516(3) . ?
C44 C45 1.520(4) . ?
C44 C46 1.534(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.531(4) . ?
C47 C48 1.532(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Tl1 N1 89.98(7) . . ?
N1 P1 C1 109.66(12) . . ?
N1 P1 C8 111.69(11) . . ?
C1 P1 C8 113.51(11) . . ?
N1 P1 C2 115.08(10) . . ?
C1 P1 C2 106.78(11) . . ?
C8 P1 C2 99.84(11) . . ?
C26 N1 P1 122.02(17) . . ?
C26 N1 Tl1 103.87(15) . . ?
P1 N1 Tl1 134.05(12) . . ?
P1 C1 P2 126.37(15) . . ?
P1 C1 H1 116.8 . . ?
P2 C1 H1 116.8 . . ?
N2 P2 C1 120.17(11) . . ?
N2 P2 C20 110.03(11) . . ?
C1 P2 C20 105.96(12) . . ?
N2 P2 C14 104.34(12) . . ?
C1 P2 C14 110.05(11) . . ?
C20 P2 C14 105.44(11) . . ?
C38 N2 P2 129.17(18) . . ?
C38 N2 Tl1 112.26(15) . . ?
P2 N2 Tl1 114.94(10) . . ?
C3 C2 C7 117.8(2) . . ?
C3 C2 P1 118.28(18) . . ?
C7 C2 P1 123.88(19) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.6(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 118.6(2) . . ?
C9 C8 P1 119.40(18) . . ?
C13 C8 P1 121.81(19) . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 118.8(2) . . ?
C15 C14 P2 122.54(19) . . ?
C19 C14 P2 118.6(2) . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 C25 118.7(2) . . ?
C21 C20 P2 120.54(19) . . ?
C25 C20 P2 120.58(19) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 119.3(2) . . ?
C31 C26 N1 120.3(2) . . ?
C27 C26 N1 120.3(2) . . ?
C28 C27 C26 119.0(2) . . ?
C28 C27 C32 118.7(2) . . ?
C26 C27 C32 122.2(2) . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.4(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121.1(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 119.2(2) . . ?
C30 C31 C35 118.9(2) . . ?
C26 C31 C35 121.8(2) . . ?
C27 C32 C34 113.6(2) . . ?
C27 C32 C33 109.2(2) . . ?
C34 C32 C33 109.7(2) . . ?
C27 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 113.3(2) . . ?
C31 C35 C36 110.2(2) . . ?
C37 C35 C36 109.8(2) . . ?
C31 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 118.9(2) . . ?
C43 C38 N2 121.3(2) . . ?
C39 C38 N2 119.6(2) . . ?
C40 C39 C38 119.4(2) . . ?
C40 C39 C44 119.9(2) . . ?
C38 C39 C44 120.6(2) . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C40 118.7(2) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 121.9(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C42 C43 C38 119.3(2) . . ?
C42 C43 C47 118.6(2) . . ?
C38 C43 C47 122.0(2) . . ?
C39 C44 C45 110.5(2) . . ?
C39 C44 C46 113.3(2) . . ?
C45 C44 C46 110.7(3) . . ?
C39 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C46 C44 H44 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C49 111.9(2) . . ?
C43 C47 C48 110.7(2) . . ?
C49 C47 C48 109.8(2) . . ?
C43 C47 H47 108.1 . . ?
C49 C47 H47 108.1 . . ?
C48 C47 H47 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -3.196
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1580482'
_audit_update_record             
;
2017-11-21 deposited with the CCDC.
2017-11-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H55 In N2 P2'
_chemical_formula_weight         848.71

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.3207(7)
_cell_length_b                   19.7596(11)
_cell_length_c                   16.5158(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.704(6)
_cell_angle_gamma                90
_cell_volume                     4141.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10733
_cell_measurement_theta_min      2.0073
_cell_measurement_theta_max      29.9977

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_T_min  0.91468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22227
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9018
_reflns_number_gt                7666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+3.6598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9018
_refine_ls_number_parameters     495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.51692(2) 0.04327(2) 0.62520(2) 0.01783(6) Uani 1 1 d . . . . .
P1 P 0.43611(4) 0.03132(3) 0.81871(3) 0.01160(11) Uani 1 1 d . . . . .
N1 N 0.41160(14) 0.04251(9) 0.71697(11) 0.0124(4) Uani 1 1 d . . . . .
C1 C 0.55968(16) -0.00170(11) 0.86002(13) 0.0133(4) Uani 1 1 d . . . . .
H1 H 0.5932 0.0040 0.9192 0.016 Uiso 1 1 calc R U . . .
P2 P 0.62794(4) -0.04436(3) 0.80316(3) 0.01131(11) Uani 1 1 d . . . . .
N2 N 0.65702(14) -0.00504(10) 0.72755(11) 0.0145(4) Uani 1 1 d . . . . .
C2 C 0.43139(16) 0.10824(11) 0.88022(12) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.50794(18) 0.15746(12) 0.88667(13) 0.0189(5) Uani 1 1 d . . . . .
H3 H 0.5605 0.1502 0.8596 0.023 Uiso 1 1 calc R U . . .
C4 C 0.50963(19) 0.21699(12) 0.93166(14) 0.0216(5) Uani 1 1 d . . . . .
H4 H 0.5629 0.2498 0.9352 0.026 Uiso 1 1 calc R U . . .
C5 C 0.4335(2) 0.22829(12) 0.97134(14) 0.0228(5) Uani 1 1 d . . . . .
H5 H 0.4339 0.2690 1.0020 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3571(2) 0.18013(13) 0.96606(14) 0.0239(5) Uani 1 1 d . . . . .
H6 H 0.3047 0.1878 0.9932 0.029 Uiso 1 1 calc R U . . .
C7 C 0.35596(18) 0.12052(13) 0.92163(14) 0.0193(5) Uani 1 1 d . . . . .
H7 H 0.3032 0.0876 0.9193 0.023 Uiso 1 1 calc R U . . .
C8 C 0.33320(17) -0.01890(12) 0.84301(13) 0.0141(4) Uani 1 1 d . . . . .
C9 C 0.36284(18) -0.07311(12) 0.89918(13) 0.0170(5) Uani 1 1 d . . . . .
H9 H 0.4352 -0.0846 0.9218 0.020 Uiso 1 1 calc R U . . .
C10 C 0.28780(19) -0.11046(13) 0.92238(15) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.3089 -0.1478 0.9600 0.026 Uiso 1 1 calc R U . . .
C11 C 0.18234(18) -0.09359(13) 0.89092(14) 0.0216(5) Uani 1 1 d . . . . .
H11 H 0.1310 -0.1194 0.9067 0.026 Uiso 1 1 calc R U . . .
C12 C 0.15188(18) -0.03916(13) 0.83655(14) 0.0207(5) Uani 1 1 d . . . . .
H12 H 0.0795 -0.0272 0.8154 0.025 Uiso 1 1 calc R U . . .
C13 C 0.22647(17) -0.00189(12) 0.81269(13) 0.0172(5) Uani 1 1 d . . . . .
H13 H 0.2048 0.0356 0.7754 0.021 Uiso 1 1 calc R U . . .
C14 C 0.55515(16) -0.11930(11) 0.75298(13) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.53879(18) -0.13529(12) 0.66747(14) 0.0197(5) Uani 1 1 d . . . . .
H15 H 0.5647 -0.1060 0.6328 0.024 Uiso 1 1 calc R U . . .
C16 C 0.48502(19) -0.19363(13) 0.63306(16) 0.0258(6) Uani 1 1 d . . . . .
H16 H 0.4739 -0.2039 0.5748 0.031 Uiso 1 1 calc R U . . .
C17 C 0.44735(19) -0.23707(13) 0.68264(17) 0.0291(6) Uani 1 1 d . . . . .
H17 H 0.4099 -0.2768 0.6585 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4645(2) -0.22231(13) 0.76759(17) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.4401 -0.2525 0.8022 0.033 Uiso 1 1 calc R U . . .
C19 C 0.51708(18) -0.16369(12) 0.80255(15) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.5273 -0.1536 0.8607 0.025 Uiso 1 1 calc R U . . .
C20 C 0.74636(16) -0.07636(12) 0.88084(13) 0.0140(4) Uani 1 1 d . . . . .
C21 C 0.78294(18) -0.14127(12) 0.87335(14) 0.0195(5) Uani 1 1 d . . . . .
H21 H 0.7442 -0.1698 0.8283 0.023 Uiso 1 1 calc R U . . .
C22 C 0.87545(19) -0.16487(14) 0.93100(15) 0.0267(6) Uani 1 1 d . . . . .
H22 H 0.8998 -0.2092 0.9251 0.032 Uiso 1 1 calc R U . . .
C23 C 0.93178(19) -0.12423(15) 0.99647(15) 0.0286(6) Uani 1 1 d . . . . .
H23 H 0.9945 -0.1407 1.0363 0.034 Uiso 1 1 calc R U . . .
C24 C 0.89710(19) -0.05937(15) 1.00433(16) 0.0294(6) Uani 1 1 d . . . . .
H24 H 0.9367 -0.0310 1.0492 0.035 Uiso 1 1 calc R U . . .
C25 C 0.80450(18) -0.03542(13) 0.94687(15) 0.0227(5) Uani 1 1 d . . . . .
H25 H 0.7809 0.0091 0.9528 0.027 Uiso 1 1 calc R U . . .
C26 C 0.30685(16) 0.05966(11) 0.66475(12) 0.0130(4) Uani 1 1 d . . . . .
C27 C 0.23627(16) 0.00860(12) 0.62261(13) 0.0142(4) Uani 1 1 d . . . . .
C28 C 0.13356(18) 0.02651(12) 0.57695(14) 0.0181(5) Uani 1 1 d . . . . .
H28 H 0.0849 -0.0079 0.5502 0.022 Uiso 1 1 calc R U . . .
C29 C 0.10080(17) 0.09315(13) 0.56975(14) 0.0191(5) Uani 1 1 d . . . . .
H29 H 0.0294 0.1042 0.5411 0.023 Uiso 1 1 calc R U . . .
C30 C 0.17258(17) 0.14362(12) 0.60453(13) 0.0168(5) Uani 1 1 d . . . . .
H30 H 0.1510 0.1896 0.5966 0.020 Uiso 1 1 calc R U . . .
C31 C 0.27662(16) 0.12829(12) 0.65128(12) 0.0140(4) Uani 1 1 d . . . . .
C32 C 0.26980(18) -0.06499(12) 0.62066(14) 0.0176(5) Uani 1 1 d . . . . .
H32 H 0.3418 -0.0702 0.6621 0.021 Uiso 1 1 calc R U . . .
C33 C 0.2767(2) -0.08147(13) 0.53146(15) 0.0259(5) Uani 1 1 d . . . . .
H33A H 0.2079 -0.0737 0.4892 0.039 Uiso 1 1 calc R U . . .
H33B H 0.2970 -0.1289 0.5294 0.039 Uiso 1 1 calc R U . . .
H33C H 0.3294 -0.0522 0.5189 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1969(2) -0.11573(13) 0.64424(16) 0.0264(5) Uani 1 1 d . . . . .
H34A H 0.1943 -0.1061 0.7018 0.040 Uiso 1 1 calc R U . . .
H34B H 0.2237 -0.1617 0.6422 0.040 Uiso 1 1 calc R U . . .
H34C H 0.1259 -0.1119 0.6039 0.040 Uiso 1 1 calc R U . . .
C35 C 0.35389(17) 0.18629(11) 0.68066(13) 0.0154(4) Uani 1 1 d . . . . .
H35 H 0.4213 0.1669 0.7183 0.018 Uiso 1 1 calc R U . . .
C36 C 0.37776(19) 0.21971(13) 0.60457(14) 0.0217(5) Uani 1 1 d . . . . .
H36A H 0.4070 0.1859 0.5746 0.033 Uiso 1 1 calc R U . . .
H36B H 0.4289 0.2563 0.6248 0.033 Uiso 1 1 calc R U . . .
H36C H 0.3126 0.2382 0.5657 0.033 Uiso 1 1 calc R U . . .
C37 C 0.31640(19) 0.23956(12) 0.73171(14) 0.0217(5) Uani 1 1 d . . . . .
H37A H 0.2531 0.2618 0.6951 0.033 Uiso 1 1 calc R U . . .
H37B H 0.3720 0.2733 0.7533 0.033 Uiso 1 1 calc R U . . .
H37C H 0.3001 0.2178 0.7795 0.033 Uiso 1 1 calc R U . . .
C38 C 0.75670(17) 0.02154(12) 0.72813(13) 0.0146(4) Uani 1 1 d . . . . .
C39 C 0.82535(17) -0.01838(12) 0.69691(13) 0.0168(5) Uani 1 1 d . . . . .
C40 C 0.91570(18) 0.01110(13) 0.68672(14) 0.0215(5) Uani 1 1 d . . . . .
H40 H 0.9607 -0.0152 0.6643 0.026 Uiso 1 1 calc R U . . .
C41 C 0.94126(19) 0.07776(14) 0.70847(15) 0.0248(5) Uani 1 1 d . . . . .
H41 H 1.0033 0.0970 0.7012 0.030 Uiso 1 1 calc R U . . .
C42 C 0.87634(19) 0.11601(13) 0.74076(15) 0.0242(5) Uani 1 1 d . . . . .
H42 H 0.8946 0.1617 0.7565 0.029 Uiso 1 1 calc R U . . .
C43 C 0.78394(17) 0.08915(12) 0.75091(14) 0.0181(5) Uani 1 1 d . . . . .
C44 C 0.79941(18) -0.09120(12) 0.67123(14) 0.0193(5) Uani 1 1 d . . . . .
H44 H 0.7526 -0.1084 0.7039 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7377(2) -0.09568(15) 0.57705(15) 0.0329(6) Uani 1 1 d . . . . .
H45A H 0.6760 -0.0660 0.5648 0.049 Uiso 1 1 calc R U . . .
H45B H 0.7148 -0.1425 0.5627 0.049 Uiso 1 1 calc R U . . .
H45C H 0.7829 -0.0814 0.5431 0.049 Uiso 1 1 calc R U . . .
C46 C 0.8961(2) -0.13712(15) 0.6920(2) 0.0376(7) Uani 1 1 d . . . . .
H46A H 0.8737 -0.1840 0.6776 0.056 Uiso 1 1 calc R U . . .
H46B H 0.9345 -0.1340 0.7527 0.056 Uiso 1 1 calc R U . . .
H46C H 0.9423 -0.1229 0.6589 0.056 Uiso 1 1 calc R U . . .
C47 C 0.71456(18) 0.13537(12) 0.78372(15) 0.0203(5) Uani 1 1 d . . . . .
H47 H 0.6551 0.1078 0.7911 0.024 Uiso 1 1 calc R U . . .
C48 C 0.6677(2) 0.19151(13) 0.71990(17) 0.0317(6) Uani 1 1 d . . . . .
H48A H 0.6160 0.2171 0.7389 0.048 Uiso 1 1 calc R U . . .
H48B H 0.6330 0.1715 0.6641 0.048 Uiso 1 1 calc R U . . .
H48C H 0.7240 0.2219 0.7157 0.048 Uiso 1 1 calc R U . . .
C49 C 0.77429(19) 0.16618(14) 0.87026(16) 0.0267(6) Uani 1 1 d . . . . .
H49A H 0.8004 0.1298 0.9117 0.040 Uiso 1 1 calc R U . . .
H49B H 0.7267 0.1955 0.8895 0.040 Uiso 1 1 calc R U . . .
H49C H 0.8339 0.1929 0.8648 0.040 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N2 2.3092(18) . ?
In1 N1 2.3578(17) . ?
P1 N1 1.6264(17) . ?
P1 C1 1.708(2) . ?
P1 C8 1.833(2) . ?
P1 C2 1.840(2) . ?
N1 C26 1.440(3) . ?
C1 P2 1.714(2) . ?
C1 H1 0.9500 . ?
P2 N2 1.6147(18) . ?
P2 C20 1.817(2) . ?
P2 C14 1.825(2) . ?
N2 C38 1.425(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 C13 1.397(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.396(3) . ?
C14 C15 1.398(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.389(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.410(3) . ?
C26 C31 1.413(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.524(3) . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C35 1.518(3) . ?
C32 C34 1.526(3) . ?
C32 C33 1.538(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.525(3) . ?
C35 C36 1.536(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.405(3) . ?
C38 C39 1.418(3) . ?
C39 C40 1.393(3) . ?
C39 C44 1.510(3) . ?
C40 C41 1.380(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(3) . ?
C42 H42 0.9500 . ?
C43 C47 1.512(3) . ?
C44 C45 1.525(3) . ?
C44 C46 1.527(3) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.527(3) . ?
C47 C49 1.534(3) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N1 91.90(6) . . ?
N1 P1 C1 109.32(10) . . ?
N1 P1 C8 111.79(9) . . ?
C1 P1 C8 113.56(11) . . ?
N1 P1 C2 115.36(10) . . ?
C1 P1 C2 106.59(10) . . ?
C8 P1 C2 99.96(10) . . ?
C26 N1 P1 120.28(14) . . ?
C26 N1 In1 105.73(12) . . ?
P1 N1 In1 133.89(10) . . ?
P1 C1 P2 125.19(12) . . ?
P1 C1 H1 117.4 . . ?
P2 C1 H1 117.4 . . ?
N2 P2 C1 118.62(10) . . ?
N2 P2 C20 110.64(9) . . ?
C1 P2 C20 105.99(10) . . ?
N2 P2 C14 104.98(10) . . ?
C1 P2 C14 110.53(10) . . ?
C20 P2 C14 105.40(10) . . ?
C38 N2 P2 127.89(14) . . ?
C38 N2 In1 113.36(13) . . ?
P2 N2 In1 115.76(9) . . ?
C3 C2 C7 117.4(2) . . ?
C3 C2 P1 118.23(16) . . ?
C7 C2 P1 124.33(18) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 120.7(2) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 P1 118.86(16) . . ?
C13 C8 P1 122.58(17) . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C19 C14 C15 118.5(2) . . ?
C19 C14 P2 118.75(17) . . ?
C15 C14 P2 122.69(17) . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 118.7(2) . . ?
C25 C20 P2 120.57(18) . . ?
C21 C20 P2 120.69(17) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C31 119.58(19) . . ?
C27 C26 N1 120.43(19) . . ?
C31 C26 N1 119.87(19) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 C32 118.5(2) . . ?
C26 C27 C32 122.49(19) . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 119.5(2) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C26 118.8(2) . . ?
C30 C31 C35 118.3(2) . . ?
C26 C31 C35 122.76(19) . . ?
C27 C32 C34 114.1(2) . . ?
C27 C32 C33 108.98(18) . . ?
C34 C32 C33 109.4(2) . . ?
C27 C32 H32 108.1 . . ?
C34 C32 H32 108.1 . . ?
C33 C32 H32 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 113.19(18) . . ?
C31 C35 C36 110.61(18) . . ?
C37 C35 C36 109.86(19) . . ?
C31 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 118.9(2) . . ?
C43 C38 N2 121.1(2) . . ?
C39 C38 N2 119.7(2) . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 C44 119.8(2) . . ?
C38 C39 C44 121.0(2) . . ?
C41 C40 C39 121.4(2) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.5(2) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 121.3(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C38 119.6(2) . . ?
C42 C43 C47 118.1(2) . . ?
C38 C43 C47 122.3(2) . . ?
C39 C44 C45 110.4(2) . . ?
C39 C44 C46 113.4(2) . . ?
C45 C44 C46 110.5(2) . . ?
C39 C44 H44 107.4 . . ?
C45 C44 H44 107.4 . . ?
C46 C44 H44 107.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 110.9(2) . . ?
C43 C47 C49 111.90(19) . . ?
C48 C47 C49 110.0(2) . . ?
C43 C47 H47 107.9 . . ?
C48 C47 H47 107.9 . . ?
C49 C47 H47 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.077

