# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1463736'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
# rd1401 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 N2 P2, 0.5(C5 H12)'
_chemical_formula_sum            'C42.50 H40 N2 P2'
_chemical_formula_weight         640.71

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.016(2)
_cell_length_b                   12.061(3)
_cell_length_c                   16.103(4)
_cell_angle_alpha                104.466(2)
_cell_angle_beta                 107.161(2)
_cell_angle_gamma                102.209(2)
_cell_volume                     1712.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.80

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             678
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42631
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.88
_reflns_number_total             8109
_reflns_number_gt                6598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
'Disordered solvent molecule present; see _refine_special_details'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0470P)²+1.0626P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom except H1N, H2N difmap'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8109
_refine_ls_number_parameters     476
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.14850(5) 0.35631(4) 0.10844(3) 0.02003(10) Uani 1 1 d . . .
P2 P 0.40631(4) 0.48082(3) 0.33353(3) 0.01974(10) Uani 1 1 d . . .
N1 N -0.10303(15) 0.27312(12) 0.17579(10) 0.0222(3) Uani 1 1 d . . .
H1N H -0.127(2) 0.2805(17) 0.2212(14) 0.027 Uiso 1 1 d . . .
N2 N 0.27236(15) 0.36034(12) 0.24972(10) 0.0221(3) Uani 1 1 d . . .
H2N H 0.289(2) 0.3218(17) 0.2024(14) 0.027 Uiso 1 1 d . . .
C1 C -0.03079(17) 0.08618(13) 0.16554(10) 0.0190(3) Uani 1 1 d . . .
H1A H -0.1194 0.0401 0.1083 0.023 Uiso 1 1 calc R . .
C2 C -0.05837(18) 0.07561(13) 0.25139(11) 0.0207(3) Uani 1 1 d . . .
C3 C -0.18972(19) 0.01447(14) 0.25455(13) 0.0267(4) Uani 1 1 d . . .
H3A H -0.2734 -0.0266 0.1994 0.032 Uiso 1 1 calc R . .
C4 C -0.1980(2) 0.01370(16) 0.33932(14) 0.0337(4) Uani 1 1 d . . .
H4A H -0.2875 -0.0282 0.3419 0.040 Uiso 1 1 calc R . .
C5 C -0.0762(2) 0.07391(16) 0.41967(13) 0.0351(4) Uani 1 1 d . . .
H5A H -0.0830 0.0737 0.4772 0.042 Uiso 1 1 calc R . .
C6 C 0.0567(2) 0.13497(15) 0.41702(12) 0.0297(4) Uani 1 1 d . . .
H6A H 0.1402 0.1757 0.4723 0.036 Uiso 1 1 calc R . .
C7 C 0.06544(18) 0.13542(14) 0.33260(11) 0.0222(3) Uani 1 1 d . . .
C8 C 0.19942(17) 0.19589(14) 0.31577(10) 0.0204(3) Uani 1 1 d . . .
H8A H 0.2879 0.2349 0.3741 0.025 Uiso 1 1 calc R . .
C9 C 0.22358(17) 0.10044(13) 0.24539(10) 0.0195(3) Uani 1 1 d . . .
C10 C 0.35052(18) 0.06762(15) 0.25540(12) 0.0246(3) Uani 1 1 d . . .
H10J H 0.4340 0.1061 0.3110 0.030 Uiso 1 1 calc R . .
C11 C 0.35467(19) -0.02208(15) 0.18351(13) 0.0276(4) Uani 1 1 d . . .
H11J H 0.4413 -0.0451 0.1903 0.033 Uiso 1 1 calc R . .
C12 C 0.23333(19) -0.07823(14) 0.10195(12) 0.0255(3) Uani 1 1 d . . .
H12A H 0.2374 -0.1389 0.0530 0.031 Uiso 1 1 calc R . .
C13 C 0.10556(18) -0.04567(14) 0.09180(11) 0.0216(3) Uani 1 1 d . . .
H13A H 0.0225 -0.0838 0.0359 0.026 Uiso 1 1 calc R . .
C14 C 0.10011(16) 0.04277(13) 0.16366(10) 0.0180(3) Uani 1 1 d . . .
C15 C 0.01792(17) 0.22319(13) 0.17891(10) 0.0187(3) Uani 1 1 d . . .
H15A H 0.0478 0.2319 0.1263 0.022 Uiso 1 1 calc R . .
C16 C 0.15595(17) 0.28944(13) 0.26928(10) 0.0190(3) Uani 1 1 d . . .
H16A H 0.1278 0.3467 0.3126 0.023 Uiso 1 1 calc R . .
C17 C -0.34638(17) 0.31891(14) 0.08522(10) 0.0207(3) Uani 1 1 d . . .
C18 C -0.42920(19) 0.19929(14) 0.06432(11) 0.0249(3) Uani 1 1 d . . .
H18A H -0.3810 0.1399 0.0684 0.030 Uiso 1 1 calc R . .
C19 C -0.5810(2) 0.16693(16) 0.03771(12) 0.0305(4) Uani 1 1 d . . .
H19A H -0.6357 0.0858 0.0244 0.037 Uiso 1 1 calc R . .
C20 C -0.65319(19) 0.25263(17) 0.03044(12) 0.0314(4) Uani 1 1 d . . .
H20A H -0.7572 0.2301 0.0114 0.038 Uiso 1 1 calc R . .
C21 C -0.57269(19) 0.37130(16) 0.05111(12) 0.0295(4) Uani 1 1 d . . .
H21A H -0.6216 0.4303 0.0469 0.035 Uiso 1 1 calc R . .
C22 C -0.42077(18) 0.40403(15) 0.07800(11) 0.0232(3) Uani 1 1 d . . .
H22A H -0.3667 0.4854 0.0917 0.028 Uiso 1 1 calc R . .
C23 C -0.08448(16) 0.51447(14) 0.18319(11) 0.0207(3) Uani 1 1 d . . .
C24 C -0.06430(19) 0.55060(15) 0.27650(12) 0.0276(4) Uani 1 1 d . . .
H24A H -0.0870 0.4916 0.3040 0.033 Uiso 1 1 calc R . .
C25 C -0.0112(2) 0.67210(17) 0.32981(14) 0.0367(4) Uani 1 1 d . . .
H25A H 0.0029 0.6955 0.3934 0.044 Uiso 1 1 calc R . .
C26 C 0.0213(2) 0.75905(16) 0.29002(15) 0.0366(4) Uani 1 1 d . . .
H26A H 0.0571 0.8420 0.3263 0.044 Uiso 1 1 calc R . .
C27 C 0.0012(2) 0.72459(16) 0.19775(16) 0.0368(5) Uani 1 1 d . . .
H27A H 0.0228 0.7840 0.1704 0.044 Uiso 1 1 calc R . .
C28 C -0.05052(19) 0.60283(15) 0.14438(13) 0.0288(4) Uani 1 1 d . . .
H28A H -0.0627 0.5799 0.0810 0.035 Uiso 1 1 calc R . .
C29 C 0.44631(17) 0.57263(13) 0.26373(11) 0.0202(3) Uani 1 1 d . . .
C30 C 0.32867(18) 0.59541(15) 0.20578(12) 0.0270(4) Uani 1 1 d . . .
H30A H 0.2319 0.5617 0.2027 0.032 Uiso 1 1 calc R . .
C31 C 0.3518(2) 0.66682(16) 0.15273(13) 0.0299(4) Uani 1 1 d . . .
H31A H 0.2707 0.6807 0.1128 0.036 Uiso 1 1 calc R . .
C32 C 0.49300(19) 0.71807(14) 0.15781(12) 0.0265(4) Uani 1 1 d . . .
H32A H 0.5086 0.7662 0.1210 0.032 Uiso 1 1 calc R . .
C33 C 0.61119(18) 0.69875(14) 0.21683(12) 0.0246(3) Uani 1 1 d . . .
H33A H 0.7081 0.7349 0.2212 0.030 Uiso 1 1 calc R . .
C34 C 0.58825(17) 0.62656(14) 0.26968(11) 0.0222(3) Uani 1 1 d . . .
H34A H 0.6697 0.6139 0.3101 0.027 Uiso 1 1 calc R . .
C35 C 0.57128(18) 0.43252(15) 0.36290(11) 0.0231(3) Uani 1 1 d . . .
C36 C 0.6783(2) 0.4905(2) 0.45027(13) 0.0435(5) Uani 1 1 d . . .
H36A H 0.6681 0.5571 0.4913 0.052 Uiso 1 1 calc R . .
C37 C 0.8003(3) 0.4525(3) 0.47858(15) 0.0647(8) Uani 1 1 d . . .
H37A H 0.8745 0.4946 0.5379 0.078 Uiso 1 1 calc R . .
C38 C 0.8138(3) 0.3533(3) 0.42042(17) 0.0539(7) Uani 1 1 d . . .
H38A H 0.8957 0.3256 0.4405 0.065 Uiso 1 1 calc R . .
C39 C 0.7085(2) 0.29477(18) 0.33352(16) 0.0382(5) Uani 1 1 d . . .
H39A H 0.7176 0.2264 0.2936 0.046 Uiso 1 1 calc R . .
C40 C 0.5893(2) 0.33528(15) 0.30404(14) 0.0304(4) Uani 1 1 d . . .
H40A H 0.5190 0.2963 0.2430 0.037 Uiso 1 1 calc R . .
C101 C 0.5374(13) 1.1145(8) 0.5833(8) 0.0347(16) Uani 0.317(3) 1 d PU . 1
H10A H 0.6371 1.1196 0.6224 0.042 Uiso 0.317(3) 1 calc PR . 1
H10B H 0.4925 1.1510 0.6259 0.042 Uiso 0.317(3) 1 calc PR . 1
C102 C 0.4690(8) 1.0095(6) 0.5501(5) 0.0398(12) Uani 0.317(3) 1 d PU . 1
H10C H 0.3694 1.0004 0.5084 0.048 Uiso 0.317(3) 1 calc PR . 1
H10D H 0.4580 0.9791 0.6002 0.048 Uiso 0.317(3) 1 calc PR . 1
C103 C 0.5319(11) 0.9373(8) 0.5004(7) 0.0622(16) Uani 0.317(3) 1 d PU . 1
H10E H 0.6310 0.9446 0.5417 0.075 Uiso 0.317(3) 1 calc PR . 1
H10F H 0.5428 0.9664 0.4497 0.075 Uiso 0.317(3) 1 calc PR . 1
C104 C 0.4443(12) 0.8145(8) 0.4630(7) 0.137(4) Uani 0.635(7) 1 d PU . 1
H10G H 0.4907 0.7668 0.4286 0.206 Uiso 0.635(7) 1 calc PR . 1
H10H H 0.3465 0.8070 0.4216 0.206 Uiso 0.635(7) 1 calc PR . 1
H10I H 0.4354 0.7850 0.5132 0.206 Uiso 0.635(7) 1 calc PR . 1
C111 C 0.5983(8) 1.1967(7) 0.5354(5) 0.0317(14) Uani 0.365(7) 1 d PU . 2
H11A H 0.5699 1.2662 0.5622 0.048 Uiso 0.365(7) 1 calc PR . 2
H11B H 0.5485 1.1670 0.4682 0.048 Uiso 0.365(7) 1 calc PR . 2
H11C H 0.7048 1.2209 0.5512 0.048 Uiso 0.365(7) 1 calc PR . 2
C112 C 0.551(3) 1.0904(17) 0.5766(17) 0.038(2) Uani 0.183(3) 1 d PU . 2
H11D H 0.6060 1.1114 0.6434 0.046 Uiso 0.183(3) 1 calc PR . 2
H11E H 0.4439 1.0601 0.5616 0.046 Uiso 0.183(3) 1 calc PR . 2
C113 C 0.6042(15) 1.0132(11) 0.5184(10) 0.0431(17) Uani 0.183(3) 1 d PU . 2
H11F H 0.7121 1.0421 0.5512 0.052 Uiso 0.183(3) 1 calc PR . 2
H11G H 0.5866 1.0379 0.4630 0.052 Uiso 0.183(3) 1 calc PR . 2
C114 C 0.5619(17) 0.8553(13) 0.4745(11) 0.058(3) Uani 0.183(3) 1 d PU . 2
H11H H 0.6226 0.8233 0.4420 0.069 Uiso 0.183(3) 1 calc PR . 2
H11I H 0.5319 0.8086 0.5121 0.069 Uiso 0.183(3) 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6840(14) . ?
P1 C17 1.8363(17) . ?
P1 C23 1.8381(16) . ?
P2 N2 1.6911(14) . ?
P2 C29 1.8302(16) . ?
P2 C35 1.8377(17) . ?
N1 C15 1.4562(19) . ?
N1 H1N 0.82(2) . ?
N2 C16 1.456(2) . ?
N2 H2N 0.87(2) . ?
C1 C14 1.517(2) . ?
C1 C2 1.517(2) . ?
C1 C15 1.560(2) . ?
C1 H1A 1.0000 . ?
C2 C3 1.387(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.394(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.518(2) . ?
C8 C9 1.515(2) . ?
C8 C16 1.569(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.387(2) . ?
C9 C14 1.401(2) . ?
C10 C11 1.391(2) . ?
C10 H10J 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11J 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13A 0.9500 . ?
C15 C16 1.560(2) . ?
C15 H15A 1.0000 . ?
C16 H16A 1.0000 . ?
C17 C22 1.398(2) . ?
C17 C18 1.403(2) . ?
C18 C19 1.389(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(2) . ?
C23 C28 1.395(2) . ?
C24 C25 1.393(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(2) . ?
C29 C34 1.397(2) . ?
C30 C31 1.388(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(3) . ?
C35 C40 1.393(2) . ?
C36 C37 1.387(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.374(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.385(3) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C101 C102 1.200(12) . ?
C101 C104 1.287(16) 2_676 ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.406(10) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.421(12) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C111 C112 1.63(2) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 C113 1.45(2) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C113 C114 1.765(19) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C114 C112 1.55(3) 2_676 ?
C114 H11H 0.9900 . ?
C114 H11I 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C17 99.67(7) . . ?
N1 P1 C23 107.80(7) . . ?
C17 P1 C23 100.80(7) . . ?
N2 P2 C29 99.54(7) . . ?
N2 P2 C35 105.79(7) . . ?
C29 P2 C35 101.22(7) . . ?
C15 N1 P1 122.20(11) . . ?
C15 N1 H1N 115.1(14) . . ?
P1 N1 H1N 119.0(14) . . ?
C16 N2 P2 120.98(11) . . ?
C16 N2 H2N 114.4(13) . . ?
P2 N2 H2N 120.0(13) . . ?
C14 C1 C2 107.45(12) . . ?
C14 C1 C15 106.57(12) . . ?
C2 C1 C15 106.78(12) . . ?
C14 C1 H1A 111.9 . . ?
C2 C1 H1A 111.9 . . ?
C15 C1 H1A 111.9 . . ?
C3 C2 C7 120.35(15) . . ?
C3 C2 C1 126.31(15) . . ?
C7 C2 C1 113.35(14) . . ?
C2 C3 C4 119.52(17) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.14(17) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.70(17) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 119.26(17) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C2 120.02(16) . . ?
C6 C7 C8 126.95(15) . . ?
C2 C7 C8 113.02(13) . . ?
C9 C8 C7 107.15(12) . . ?
C9 C8 C16 107.32(12) . . ?
C7 C8 C16 106.16(12) . . ?
C9 C8 H8A 112.0 . . ?
C7 C8 H8A 112.0 . . ?
C16 C8 H8A 112.0 . . ?
C10 C9 C14 120.12(14) . . ?
C10 C9 C8 126.79(14) . . ?
C14 C9 C8 113.09(13) . . ?
C9 C10 C11 119.52(15) . . ?
C9 C10 H10J 120.2 . . ?
C11 C10 H10J 120.2 . . ?
C12 C11 C10 120.53(15) . . ?
C12 C11 H11J 119.7 . . ?
C10 C11 H11J 119.7 . . ?
C11 C12 C13 120.07(15) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 119.69(15) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C9 120.06(14) . . ?
C13 C14 C1 126.64(14) . . ?
C9 C14 C1 113.30(13) . . ?
N1 C15 C16 113.52(12) . . ?
N1 C15 C1 111.35(12) . . ?
C16 C15 C1 109.23(12) . . ?
N1 C15 H15A 107.5 . . ?
C16 C15 H15A 107.5 . . ?
C1 C15 H15A 107.5 . . ?
N2 C16 C15 109.82(12) . . ?
N2 C16 C8 114.84(13) . . ?
C15 C16 C8 109.45(12) . . ?
N2 C16 H16A 107.5 . . ?
C15 C16 H16A 107.5 . . ?
C8 C16 H16A 107.5 . . ?
C22 C17 C18 118.27(15) . . ?
C22 C17 P1 121.69(12) . . ?
C18 C17 P1 119.68(12) . . ?
C19 C18 C17 120.64(16) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 120.31(16) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C21 C20 C19 119.68(16) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C22 120.14(16) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C17 120.95(16) . . ?
C21 C22 H22A 119.5 . . ?
C17 C22 H22A 119.5 . . ?
C24 C23 C28 118.49(15) . . ?
C24 C23 P1 123.79(12) . . ?
C28 C23 P1 117.69(13) . . ?
C25 C24 C23 120.78(16) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 120.05(19) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.78(17) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.30(17) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C23 C28 C27 120.60(18) . . ?
C23 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C30 C29 C34 118.70(15) . . ?
C30 C29 P2 117.70(12) . . ?
C34 C29 P2 123.48(12) . . ?
C31 C30 C29 120.66(16) . . ?
C31 C30 H30A 119.7 . . ?
C29 C30 H30A 119.7 . . ?
C30 C31 C32 120.15(16) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C33 C32 C31 119.79(15) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C32 C33 C34 120.18(15) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C33 C34 C29 120.49(15) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
C36 C35 C40 118.42(16) . . ?
C36 C35 P2 118.22(13) . . ?
C40 C35 P2 123.21(14) . . ?
C35 C36 C37 120.8(2) . . ?
C35 C36 H36A 119.6 . . ?
C37 C36 H36A 119.6 . . ?
C38 C37 C36 120.0(2) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 119.92(19) . . ?
C39 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C38 C39 C40 120.12(19) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C39 C40 C35 120.71(19) . . ?
C39 C40 H40A 119.6 . . ?
C35 C40 H40A 119.6 . . ?
C102 C101 C104 124.8(11) . 2_676 ?
C102 C101 H10A 106.1 . . ?
C104 C101 H10A 106.1 2_676 . ?
C102 C101 H10B 106.1 . . ?
C104 C101 H10B 106.1 2_676 . ?
H10A C101 H10B 106.3 . . ?
C101 C102 C103 114.9(8) . . ?
C101 C102 H10C 108.5 . . ?
C103 C102 H10C 108.5 . . ?
C101 C102 H10D 108.5 . . ?
C103 C102 H10D 108.5 . . ?
H10C C102 H10D 107.5 . . ?
C102 C103 C104 111.5(8) . . ?
C102 C103 H10E 109.3 . . ?
C104 C103 H10E 109.3 . . ?
C102 C103 H10F 109.3 . . ?
C104 C103 H10F 109.3 . . ?
H10E C103 H10F 108.0 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C112 C111 H11A 109.5 . . ?
C112 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C112 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C113 C112 C111 89.8(14) . . ?
C113 C112 H11D 113.7 . . ?
C111 C112 H11D 113.7 . . ?
C113 C112 H11E 113.7 . . ?
C111 C112 H11E 113.7 . . ?
H11D C112 H11E 110.9 . . ?
C112 C113 C114 132.5(13) . . ?
C112 C113 H11F 104.1 . . ?
C114 C113 H11F 104.1 . . ?
C112 C113 H11G 104.1 . . ?
C114 C113 H11G 104.1 . . ?
H11F C113 H11G 105.5 . . ?
C112 C114 C113 64.2(11) 2_676 . ?
C112 C114 H11H 117.3 2_676 . ?
C113 C114 H11H 117.3 . . ?
C112 C114 H11I 117.3 2_676 . ?
C113 C114 H11I 117.3 . . ?
H11H C114 H11I 114.4 . . ?

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
C17 P1 N1 C15 150.07(13) . . . . ?
C23 P1 N1 C15 -105.19(13) . . . . ?
C29 P2 N2 C16 -149.77(12) . . . . ?
C35 P2 N2 C16 105.60(12) . . . . ?
C14 C1 C2 C3 -125.45(16) . . . . ?
C15 C1 C2 C3 120.54(16) . . . . ?
C14 C1 C2 C7 54.52(16) . . . . ?
C15 C1 C2 C7 -59.49(16) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C4 -179.55(15) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C5 C6 C7 C2 0.3(2) . . . . ?
C5 C6 C7 C8 -179.73(15) . . . . ?
C3 C2 C7 C6 -0.8(2) . . . . ?
C1 C2 C7 C6 179.26(14) . . . . ?
C3 C2 C7 C8 179.28(14) . . . . ?
C1 C2 C7 C8 -0.69(18) . . . . ?
C6 C7 C8 C9 125.81(17) . . . . ?
C2 C7 C8 C9 -54.24(16) . . . . ?
C6 C7 C8 C16 -119.75(17) . . . . ?
C2 C7 C8 C16 60.20(16) . . . . ?
C7 C8 C9 C10 -123.95(16) . . . . ?
C16 C8 C9 C10 122.39(16) . . . . ?
C7 C8 C9 C14 55.73(16) . . . . ?
C16 C8 C9 C14 -57.93(16) . . . . ?
C14 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C10 C11 -179.79(15) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C9 1.1(2) . . . . ?
C12 C13 C14 C1 -177.90(14) . . . . ?
C10 C9 C14 C13 -1.3(2) . . . . ?
C8 C9 C14 C13 178.99(13) . . . . ?
C10 C9 C14 C1 177.84(13) . . . . ?
C8 C9 C14 C1 -1.86(18) . . . . ?
C2 C1 C14 C13 126.03(16) . . . . ?
C15 C1 C14 C13 -119.81(16) . . . . ?
C2 C1 C14 C9 -53.06(16) . . . . ?
C15 C1 C14 C9 61.10(16) . . . . ?
P1 N1 C15 C16 106.37(14) . . . . ?
P1 N1 C15 C1 -129.86(12) . . . . ?
C14 C1 C15 N1 176.31(12) . . . . ?
C2 C1 C15 N1 -69.07(15) . . . . ?
C14 C1 C15 C16 -57.51(15) . . . . ?
C2 C1 C15 C16 57.10(15) . . . . ?
P2 N2 C16 C15 156.03(10) . . . . ?
P2 N2 C16 C8 -80.14(15) . . . . ?
N1 C15 C16 N2 -107.88(14) . . . . ?
C1 C15 C16 N2 127.20(13) . . . . ?
N1 C15 C16 C8 125.20(13) . . . . ?
C1 C15 C16 C8 0.28(16) . . . . ?
C9 C8 C16 N2 -67.39(16) . . . . ?
C7 C8 C16 N2 178.28(12) . . . . ?
C9 C8 C16 C15 56.63(16) . . . . ?
C7 C8 C16 C15 -57.69(15) . . . . ?
N1 P1 C17 C22 144.01(13) . . . . ?
C23 P1 C17 C22 33.64(14) . . . . ?
N1 P1 C17 C18 -42.95(14) . . . . ?
C23 P1 C17 C18 -153.33(13) . . . . ?
C22 C17 C18 C19 -0.4(2) . . . . ?
P1 C17 C18 C19 -173.65(13) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C21 C22 C17 -0.3(3) . . . . ?
C18 C17 C22 C21 0.2(2) . . . . ?
P1 C17 C22 C21 173.32(13) . . . . ?
N1 P1 C23 C24 -25.55(16) . . . . ?
C17 P1 C23 C24 78.39(14) . . . . ?
N1 P1 C23 C28 152.62(12) . . . . ?
C17 P1 C23 C28 -103.44(13) . . . . ?
C28 C23 C24 C25 -0.1(2) . . . . ?
P1 C23 C24 C25 178.04(14) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C25 C26 C27 C28 -0.4(3) . . . . ?
C24 C23 C28 C27 -0.6(2) . . . . ?
P1 C23 C28 C27 -178.82(13) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
N2 P2 C29 C30 52.55(14) . . . . ?
C35 P2 C29 C30 160.89(13) . . . . ?
N2 P2 C29 C34 -131.47(14) . . . . ?
C35 P2 C29 C34 -23.13(15) . . . . ?
C34 C29 C30 C31 2.2(3) . . . . ?
P2 C29 C30 C31 178.39(13) . . . . ?
C29 C30 C31 C32 -1.0(3) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C31 C32 C33 C34 1.1(3) . . . . ?
C32 C33 C34 C29 0.2(2) . . . . ?
C30 C29 C34 C33 -1.8(2) . . . . ?
P2 C29 C34 C33 -177.75(12) . . . . ?
N2 P2 C35 C36 -154.55(15) . . . . ?
C29 P2 C35 C36 102.06(16) . . . . ?
N2 P2 C35 C40 20.87(16) . . . . ?
C29 P2 C35 C40 -82.52(15) . . . . ?
C40 C35 C36 C37 -0.2(3) . . . . ?
P2 C35 C36 C37 175.5(2) . . . . ?
C35 C36 C37 C38 -2.0(4) . . . . ?
C36 C37 C38 C39 2.0(4) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C35 -2.5(3) . . . . ?
C36 C35 C40 C39 2.4(3) . . . . ?
P2 C35 C40 C39 -172.98(13) . . . . ?
C104 C101 C102 C103 67.6(14) 2_676 . . . ?
C101 C102 C103 C104 -179.8(10) . . . . ?
C111 C112 C113 C114 -156.5(14) . . . . ?
C112 C113 C114 C112 79(2) . . . 2_676 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.050




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'pentane / diethyl ether'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1463737'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
# L1406
# BSFe = BS59

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 Mg N2 O2 P2, C6 H6'
_chemical_formula_sum            'C54 H54 Mg N2 O2 P2'
_chemical_formula_weight         849.28

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'
Mg Mg 0.0486 0.0363 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.4127(3)
_cell_length_b                   20.6503(3)
_cell_length_c                   11.3111(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.247(3)
_cell_angle_gamma                90
_cell_volume                     2234.72(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    14537
_cell_measurement_theta_min      2.7610
_cell_measurement_theta_max      28.1790

_exptl_crystal_description       prism
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.156
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.56723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: THF / diethyl ether
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 382
Seconds exposure per frame: 32.5
Degrees rotation per frame: 1.0
Crystal-detector distance (mm): 55.0
Client: Romano Dorta
mple code: BSFe = BS 59?  (L1406)
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            21935
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9242
_reflns_number_gt                8599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.753
_reflns_Friedel_fraction_full    0.977

_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, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'
_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)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9242
_refine_ls_number_parameters     550
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.067

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 0.12184(8) 0.59017(3) 0.13456(7) 0.01927(17) Uani 1 1 d . . . . .
P2 P 0.46724(7) 0.47271(3) -0.13652(7) 0.01879(17) Uani 1 1 d . . . . .
Mg1 Mg 0.38024(10) 0.50796(4) 0.10506(8) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.3605(2) 0.42743(10) 0.1978(2) 0.0265(5) Uani 1 1 d . . . . .
O2 O 0.5597(2) 0.54880(9) 0.21834(19) 0.0239(5) Uani 1 1 d . . . . .
N1 N 0.2148(2) 0.56917(11) 0.0486(2) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.3422(2) 0.48396(11) -0.0803(2) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.1380(3) 0.54036(13) -0.0786(2) 0.0181(6) Uani 1 1 d . . . . .
H1 H 0.1157 0.4948 -0.0634 0.022 Uiso 1 1 calc R U . . .
C2 C 0.2411(3) 0.53623(13) -0.1454(2) 0.0177(6) Uani 1 1 d . . . . .
H2 H 0.2948 0.5778 -0.1270 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1550(3) 0.53331(13) -0.2954(3) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.2129 0.5188 -0.3430 0.023 Uiso 1 1 calc R U . . .
C4 C 0.1045(3) 0.60281(13) -0.3267(3) 0.0204(6) Uani 1 1 d . . . . .
C5 C 0.0253(3) 0.62369(14) -0.2582(3) 0.0219(6) Uani 1 1 d . . . . .
C6 C -0.0022(3) 0.57088(14) -0.1779(3) 0.0212(6) Uani 1 1 d . . . . .
H6 H -0.0653 0.5857 -0.1358 0.025 Uiso 1 1 calc R U . . .
C7 C -0.0639(3) 0.51509(14) -0.2699(3) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.0231(3) 0.49358(13) -0.3289(3) 0.0203(6) Uani 1 1 d . . . . .
C9 C -0.0176(3) 0.44218(14) -0.4150(3) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.0410 0.4279 -0.4563 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1456(3) 0.41161(15) -0.4405(3) 0.0305(8) Uani 1 1 d . . . . .
H10 H -0.1742 0.3764 -0.4993 0.037 Uiso 1 1 calc R U . . .
C11 C -0.2303(4) 0.43248(17) -0.3804(3) 0.0335(8) Uani 1 1 d . . . . .
H11 H -0.3169 0.4113 -0.3977 0.040 Uiso 1 1 calc R U . . .
C12 C -0.1907(3) 0.48407(16) -0.2950(3) 0.0273(7) Uani 1 1 d . . . . .
H12 H -0.2497 0.4981 -0.2539 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1308(3) 0.64410(15) -0.4106(3) 0.0252(7) Uani 1 1 d . . . . .
H13 H 0.1849 0.6298 -0.4563 0.030 Uiso 1 1 calc R U . . .
C14 C 0.0775(4) 0.70680(16) -0.4279(3) 0.0324(8) Uani 1 1 d . . . . .
H14 H 0.0946 0.7353 -0.4861 0.039 Uiso 1 1 calc R U . . .
C15 C -0.0009(4) 0.72780(15) -0.3600(3) 0.0339(8) Uani 1 1 d . . . . .
H15 H -0.0364 0.7708 -0.3713 0.041 Uiso 1 1 calc R U . . .
C16 C -0.0276(3) 0.68602(15) -0.2754(3) 0.0295(7) Uani 1 1 d . . . . .
H16 H -0.0819 0.7003 -0.2298 0.035 Uiso 1 1 calc R U . . .
C17 C 0.1183(3) 0.67959(14) 0.1336(3) 0.0207(6) Uani 1 1 d . . . . .
C18 C 0.1583(3) 0.71475(15) 0.0493(3) 0.0274(7) Uani 1 1 d . . . . .
H18 H 0.1960 0.6930 -0.0038 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1434(4) 0.78208(17) 0.0421(3) 0.0389(9) Uani 1 1 d . . . . .
H19 H 0.1703 0.8059 -0.0164 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0896(4) 0.81428(16) 0.1199(4) 0.0394(9) Uani 1 1 d . . . . .
H20 H 0.0792 0.8600 0.1149 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0514(4) 0.77926(17) 0.2048(4) 0.0386(9) Uani 1 1 d . . . . .
H21 H 0.0158 0.8011 0.2594 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0646(3) 0.71292(16) 0.2107(3) 0.0297(7) Uani 1 1 d . . . . .
H22 H 0.0364 0.6894 0.2686 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2527(3) 0.57876(14) 0.2996(3) 0.0221(6) Uani 1 1 d . . . . .
C24 C 0.3601(3) 0.62281(18) 0.3623(3) 0.0313(7) Uani 1 1 d . . . . .
H24 H 0.3665 0.6615 0.3194 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4571(4) 0.61112(19) 0.4854(3) 0.0374(8) Uani 1 1 d . . . . .
H25 H 0.5292 0.6417 0.5262 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4499(4) 0.55535(19) 0.5497(3) 0.0360(8) Uani 1 1 d . . . . .
H26 H 0.5167 0.5476 0.6345 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3455(4) 0.51095(17) 0.4903(3) 0.0329(8) Uani 1 1 d . . . . .
H27 H 0.3405 0.4722 0.5336 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2474(3) 0.52299(15) 0.3667(3) 0.0270(7) Uani 1 1 d . . . . .
H28 H 0.1750 0.4924 0.3270 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4294(3) 0.39291(14) -0.2174(3) 0.0207(6) Uani 1 1 d . . . . .
C30 C 0.2966(3) 0.36541(14) -0.2602(3) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.2262 0.3851 -0.2387 0.029 Uiso 1 1 calc R U . . .
C31 C 0.2664(4) 0.30925(16) -0.3341(3) 0.0330(8) Uani 1 1 d . . . . .
H31 H 0.1749 0.2914 -0.3643 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3680(4) 0.27936(17) -0.3639(3) 0.0385(9) Uani 1 1 d . . . . .
H32 H 0.3465 0.2412 -0.4150 0.046 Uiso 1 1 calc R U . . .
C33 C 0.5013(4) 0.30499(17) -0.3191(3) 0.0365(8) Uani 1 1 d . . . . .
H33 H 0.5724 0.2838 -0.3373 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5310(3) 0.36160(15) -0.2475(3) 0.0282(7) Uani 1 1 d . . . . .
H34 H 0.6225 0.3794 -0.2184 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6179(3) 0.44596(14) 0.0072(3) 0.0203(6) Uani 1 1 d . . . . .
C36 C 0.7457(3) 0.47728(15) 0.0412(3) 0.0280(7) Uani 1 1 d . . . . .
H36 H 0.7533 0.5134 -0.0075 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8622(3) 0.45628(17) 0.1455(3) 0.0335(8) Uani 1 1 d . . . . .
H37 H 0.9489 0.4781 0.1674 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8534(3) 0.40438(17) 0.2174(3) 0.0316(8) Uani 1 1 d . . . . .
H38 H 0.9337 0.3903 0.2887 0.038 Uiso 1 1 calc R U . . .
C39 C 0.7277(3) 0.37259(15) 0.1860(3) 0.0284(7) Uani 1 1 d . . . . .
H39 H 0.7215 0.3363 0.2351 0.034 Uiso 1 1 calc R U . . .
C40 C 0.6100(3) 0.39372(14) 0.0823(3) 0.0236(6) Uani 1 1 d . . . . .
H40 H 0.5231 0.3724 0.0624 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2305(4) 0.39092(16) 0.1345(3) 0.0351(8) Uani 1 1 d . . . . .
H411 H 0.2275 0.3706 0.0542 0.042 Uiso 1 1 calc R U . . .
H412 H 0.1481 0.4195 0.1136 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2334(4) 0.34023(18) 0.2312(4) 0.0458(10) Uani 1 1 d . . . . .
H421 H 0.1817 0.3009 0.1881 0.055 Uiso 1 1 calc R U . . .
H422 H 0.1930 0.3570 0.2910 0.055 Uiso 1 1 calc R U . . .
C43 C 0.3880(4) 0.32642(17) 0.3009(4) 0.0438(10) Uani 1 1 d . . . . .
H431 H 0.4089 0.3073 0.3868 0.053 Uiso 1 1 calc R U . . .
H432 H 0.4218 0.2969 0.2505 0.053 Uiso 1 1 calc R U . . .
C44 C 0.4515(4) 0.39269(15) 0.3118(3) 0.0299(7) Uani 1 1 d . . . . .
H441 H 0.4552 0.4148 0.3908 0.036 Uiso 1 1 calc R U . . .
H442 H 0.5474 0.3898 0.3144 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6022(3) 0.60866(15) 0.1758(3) 0.0308(7) Uani 1 1 d . . . . .
H451 H 0.5458 0.6456 0.1842 0.037 Uiso 1 1 calc R U . . .
H452 H 0.5907 0.6052 0.0849 0.037 Uiso 1 1 calc R U . . .
C46 C 0.7538(3) 0.61742(16) 0.2628(3) 0.0351(8) Uani 1 1 d . . . . .
H461 H 0.7790 0.6639 0.2759 0.042 Uiso 1 1 calc R U . . .
H462 H 0.8155 0.5955 0.2275 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7633(4) 0.58569(18) 0.3875(3) 0.0392(9) Uani 1 1 d . . . . .
H471 H 0.8599 0.5713 0.4398 0.047 Uiso 1 1 calc R U . . .
H472 H 0.7323 0.6157 0.4393 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6657(3) 0.52878(15) 0.3415(3) 0.0273(7) Uani 1 1 d . . . . .
H481 H 0.7163 0.4901 0.3310 0.033 Uiso 1 1 calc R U . . .
H482 H 0.6228 0.5185 0.4033 0.033 Uiso 1 1 calc R U . . .
C49 C 0.4939(4) 0.66576(16) -0.1868(3) 0.0333(8) Uani 1 1 d . . . . .
H49 H 0.4302 0.6418 -0.2572 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4446(4) 0.70581(16) -0.1160(3) 0.0334(8) Uani 1 1 d . . . . .
H50 H 0.3469 0.7097 -0.1384 0.040 Uiso 1 1 calc R U . . .
C51 C 0.5373(4) 0.74012(16) -0.0126(3) 0.0358(8) Uani 1 1 d . . . . .
H51 H 0.5034 0.7669 0.0370 0.043 Uiso 1 1 calc R U . . .
C52 C 0.6787(4) 0.73550(16) 0.0184(3) 0.0350(8) Uani 1 1 d . . . . .
H52 H 0.7421 0.7599 0.0884 0.042 Uiso 1 1 calc R U . . .
C53 C 0.7289(4) 0.69559(18) -0.0517(3) 0.0366(8) Uani 1 1 d . . . . .
H53 H 0.8267 0.6921 -0.0293 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6362(4) 0.66067(17) -0.1549(3) 0.0345(8) Uani 1 1 d . . . . .
H54 H 0.6703 0.6333 -0.2036 0.041 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
P1 N1 1.677(3) . ?
P1 C23 1.841(3) . ?
P1 C17 1.847(3) . ?
P2 N2 1.676(3) . ?
P2 C35 1.843(3) . ?
P2 C29 1.850(3) . ?
Mg1 O2 1.988(2) . ?
Mg1 O1 2.020(2) . ?
Mg1 N1 2.026(2) . ?
Mg1 N2 2.035(2) . ?
O1 C44 1.453(4) . ?
O1 C41 1.466(4) . ?
O2 C48 1.455(3) . ?
O2 C45 1.457(4) . ?
N1 C1 1.469(3) . ?
N2 C2 1.485(3) . ?
C1 C2 1.539(4) . ?
C1 C6 1.580(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.576(4) . ?
C2 H2 1.0000 . ?
C3 C8 1.514(4) . ?
C3 C4 1.521(4) . ?
C3 H3 1.0000 . ?
C4 C13 1.381(4) . ?
C4 C5 1.404(4) . ?
C5 C16 1.383(4) . ?
C5 C6 1.517(4) . ?
C6 C7 1.515(4) . ?
C6 H6 1.0000 . ?
C7 C12 1.392(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.398(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.387(4) . ?
C17 C22 1.390(4) . ?
C18 C19 1.398(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.392(4) . ?
C23 C24 1.399(4) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.393(4) . ?
C29 C30 1.393(4) . ?
C30 C31 1.391(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.391(4) . ?
C35 C40 1.396(4) . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.506(5) . ?
C41 H411 0.9900 . ?
C41 H412 0.9900 . ?
C42 C43 1.513(6) . ?
C42 H421 0.9900 . ?
C42 H422 0.9900 . ?
C43 C44 1.504(5) . ?
C43 H431 0.9900 . ?
C43 H432 0.9900 . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C45 C46 1.505(4) . ?
C45 H451 0.9900 . ?
C45 H452 0.9900 . ?
C46 C47 1.523(5) . ?
C46 H461 0.9900 . ?
C46 H462 0.9900 . ?
C47 C48 1.506(5) . ?
C47 H471 0.9900 . ?
C47 H472 0.9900 . ?
C48 H481 0.9900 . ?
C48 H482 0.9900 . ?
C49 C54 1.384(5) . ?
C49 C50 1.384(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.382(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(5) . ?
C53 H53 0.9500 . ?
C54 H54 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
N1 P1 C23 100.90(12) . . ?
N1 P1 C17 105.66(13) . . ?
C23 P1 C17 98.00(13) . . ?
N2 P2 C35 103.01(12) . . ?
N2 P2 C29 105.38(13) . . ?
C35 P2 C29 96.34(12) . . ?
O2 Mg1 O1 106.08(9) . . ?
O2 Mg1 N1 113.83(10) . . ?
O1 Mg1 N1 115.41(11) . . ?
O2 Mg1 N2 121.23(10) . . ?
O1 Mg1 N2 108.44(10) . . ?
N1 Mg1 N2 91.82(9) . . ?
C44 O1 C41 109.4(2) . . ?
C44 O1 Mg1 134.67(19) . . ?
C41 O1 Mg1 115.70(18) . . ?
C48 O2 C45 110.0(2) . . ?
C48 O2 Mg1 131.42(18) . . ?
C45 O2 Mg1 118.54(16) . . ?
C1 N1 P1 117.19(19) . . ?
C1 N1 Mg1 97.04(16) . . ?
P1 N1 Mg1 126.32(13) . . ?
C2 N2 P2 114.69(19) . . ?
C2 N2 Mg1 98.38(16) . . ?
P2 N2 Mg1 124.07(13) . . ?
N1 C1 C2 106.7(2) . . ?
N1 C1 C6 121.9(2) . . ?
C2 C1 C6 107.5(2) . . ?
N1 C1 H1 106.6 . . ?
C2 C1 H1 106.6 . . ?
C6 C1 H1 106.6 . . ?
N2 C2 C1 107.0(2) . . ?
N2 C2 C3 119.8(2) . . ?
C1 C2 C3 108.6(2) . . ?
N2 C2 H2 106.9 . . ?
C1 C2 H2 106.9 . . ?
C3 C2 H2 106.9 . . ?
C8 C3 C4 104.9(2) . . ?
C8 C3 C2 111.4(2) . . ?
C4 C3 C2 102.2(2) . . ?
C8 C3 H3 112.5 . . ?
C4 C3 H3 112.5 . . ?
C2 C3 H3 112.5 . . ?
C13 C4 C5 120.6(3) . . ?
C13 C4 C3 126.8(3) . . ?
C5 C4 C3 112.7(3) . . ?
C16 C5 C4 119.7(3) . . ?
C16 C5 C6 126.4(3) . . ?
C4 C5 C6 113.6(2) . . ?
C7 C6 C5 105.4(2) . . ?
C7 C6 C1 101.9(2) . . ?
C5 C6 C1 111.8(2) . . ?
C7 C6 H6 112.3 . . ?
C5 C6 H6 112.3 . . ?
C1 C6 H6 112.3 . . ?
C12 C7 C8 119.9(3) . . ?
C12 C7 C6 127.0(3) . . ?
C8 C7 C6 113.1(3) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 C3 125.8(3) . . ?
C7 C8 C3 113.9(2) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C7 C12 H12 120.2 . . ?
C4 C13 C14 119.7(3) . . ?
C4 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C5 C16 C15 119.7(3) . . ?
C5 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C22 118.5(3) . . ?
C18 C17 P1 121.1(2) . . ?
C22 C17 P1 120.2(2) . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C28 C23 C24 117.2(3) . . ?
C28 C23 P1 119.1(2) . . ?
C24 C23 P1 123.7(2) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C34 C29 C30 118.1(3) . . ?
C34 C29 P2 120.0(2) . . ?
C30 C29 P2 121.6(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 C40 118.1(3) . . ?
C36 C35 P2 119.6(2) . . ?
C40 C35 P2 122.3(2) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
O1 C41 C42 104.6(3) . . ?
O1 C41 H411 110.8 . . ?
C42 C41 H411 110.8 . . ?
O1 C41 H412 110.8 . . ?
C42 C41 H412 110.8 . . ?
H411 C41 H412 108.9 . . ?
C41 C42 C43 102.8(3) . . ?
C41 C42 H421 111.2 . . ?
C43 C42 H421 111.2 . . ?
C41 C42 H422 111.2 . . ?
C43 C42 H422 111.2 . . ?
H421 C42 H422 109.1 . . ?
C44 C43 C42 102.4(3) . . ?
C44 C43 H431 111.3 . . ?
C42 C43 H431 111.3 . . ?
C44 C43 H432 111.3 . . ?
C42 C43 H432 111.3 . . ?
H431 C43 H432 109.2 . . ?
O1 C44 C43 105.3(3) . . ?
O1 C44 H441 110.7 . . ?
C43 C44 H441 110.7 . . ?
O1 C44 H442 110.7 . . ?
C43 C44 H442 110.7 . . ?
H441 C44 H442 108.8 . . ?
O2 C45 C46 105.3(2) . . ?
O2 C45 H451 110.7 . . ?
C46 C45 H451 110.7 . . ?
O2 C45 H452 110.7 . . ?
C46 C45 H452 110.7 . . ?
H451 C45 H452 108.8 . . ?
C45 C46 C47 102.8(3) . . ?
C45 C46 H461 111.2 . . ?
C47 C46 H461 111.2 . . ?
C45 C46 H462 111.2 . . ?
C47 C46 H462 111.2 . . ?
H461 C46 H462 109.1 . . ?
C48 C47 C46 103.1(2) . . ?
C48 C47 H471 111.1 . . ?
C46 C47 H471 111.1 . . ?
C48 C47 H472 111.1 . . ?
C46 C47 H472 111.1 . . ?
H471 C47 H472 109.1 . . ?
O2 C48 C47 105.3(2) . . ?
O2 C48 H481 110.7 . . ?
C47 C48 H481 110.7 . . ?
O2 C48 H482 110.7 . . ?
C47 C48 H482 110.7 . . ?
H481 C48 H482 108.8 . . ?
C54 C49 C50 119.9(3) . . ?
C54 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.3(3) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C54 119.8(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C49 C54 C53 119.8(3) . . ?
C49 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 P1 N1 C1 149.7(2) . . . . ?
C17 P1 N1 C1 -108.7(2) . . . . ?
C23 P1 N1 Mg1 26.47(19) . . . . ?
C17 P1 N1 Mg1 128.08(16) . . . . ?
C35 P2 N2 C2 148.11(19) . . . . ?
C29 P2 N2 C2 -111.45(19) . . . . ?
C35 P2 N2 Mg1 27.81(18) . . . . ?
C29 P2 N2 Mg1 128.24(15) . . . . ?
P1 N1 C1 C2 170.81(18) . . . . ?
Mg1 N1 C1 C2 -51.9(2) . . . . ?
P1 N1 C1 C6 46.9(3) . . . . ?
Mg1 N1 C1 C6 -175.8(2) . . . . ?
P2 N2 C2 C1 -178.50(17) . . . . ?
Mg1 N2 C2 C1 -44.8(2) . . . . ?
P2 N2 C2 C3 57.4(3) . . . . ?
Mg1 N2 C2 C3 -168.9(2) . . . . ?
N1 C1 C2 N2 72.1(2) . . . . ?
C6 C1 C2 N2 -155.6(2) . . . . ?
N1 C1 C2 C3 -157.2(2) . . . . ?
C6 C1 C2 C3 -24.9(3) . . . . ?
N2 C2 C3 C8 86.1(3) . . . . ?
C1 C2 C3 C8 -37.2(3) . . . . ?
N2 C2 C3 C4 -162.4(2) . . . . ?
C1 C2 C3 C4 74.4(3) . . . . ?
C8 C3 C4 C13 -122.4(3) . . . . ?
C2 C3 C4 C13 121.3(3) . . . . ?
C8 C3 C4 C5 58.4(3) . . . . ?
C2 C3 C4 C5 -57.9(3) . . . . ?
C13 C4 C5 C16 0.4(4) . . . . ?
C3 C4 C5 C16 179.6(2) . . . . ?
C13 C4 C5 C6 175.8(2) . . . . ?
C3 C4 C5 C6 -4.9(3) . . . . ?
C16 C5 C6 C7 122.5(3) . . . . ?
C4 C5 C6 C7 -52.6(3) . . . . ?
C16 C5 C6 C1 -127.6(3) . . . . ?
C4 C5 C6 C1 57.4(3) . . . . ?
N1 C1 C6 C7 -162.2(3) . . . . ?
C2 C1 C6 C7 74.3(3) . . . . ?
N1 C1 C6 C5 85.7(3) . . . . ?
C2 C1 C6 C5 -37.8(3) . . . . ?
C5 C6 C7 C12 -124.6(3) . . . . ?
C1 C6 C7 C12 118.5(3) . . . . ?
C5 C6 C7 C8 57.7(3) . . . . ?
C1 C6 C7 C8 -59.2(3) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C6 C7 C8 C9 179.3(2) . . . . ?
C12 C7 C8 C3 178.2(2) . . . . ?
C6 C7 C8 C3 -3.9(3) . . . . ?
C4 C3 C8 C9 122.9(3) . . . . ?
C2 C3 C8 C9 -127.3(3) . . . . ?
C4 C3 C8 C7 -53.7(3) . . . . ?
C2 C3 C8 C7 56.2(3) . . . . ?
C7 C8 C9 C10 -1.0(4) . . . . ?
C3 C8 C9 C10 -177.3(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C6 C7 C12 C11 -178.5(3) . . . . ?
C5 C4 C13 C14 -0.4(4) . . . . ?
C3 C4 C13 C14 -179.5(3) . . . . ?
C4 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C4 C5 C16 C15 -0.5(4) . . . . ?
C6 C5 C16 C15 -175.3(3) . . . . ?
C14 C15 C16 C5 0.6(5) . . . . ?
N1 P1 C17 C18 13.6(3) . . . . ?
C23 P1 C17 C18 117.3(2) . . . . ?
N1 P1 C17 C22 -171.6(2) . . . . ?
C23 P1 C17 C22 -67.8(3) . . . . ?
C22 C17 C18 C19 -0.5(4) . . . . ?
P1 C17 C18 C19 174.4(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C17 1.0(5) . . . . ?
C18 C17 C22 C21 -0.2(4) . . . . ?
P1 C17 C22 C21 -175.2(3) . . . . ?
N1 P1 C23 C28 -101.2(3) . . . . ?
C17 P1 C23 C28 151.1(3) . . . . ?
N1 P1 C23 C24 77.8(3) . . . . ?
C17 P1 C23 C24 -29.9(3) . . . . ?
C28 C23 C24 C25 0.3(5) . . . . ?
P1 C23 C24 C25 -178.7(3) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C23 0.9(5) . . . . ?
C24 C23 C28 C27 -0.7(5) . . . . ?
P1 C23 C28 C27 178.3(2) . . . . ?
N2 P2 C29 C34 -164.4(2) . . . . ?
C35 P2 C29 C34 -59.0(3) . . . . ?
N2 P2 C29 C30 21.6(3) . . . . ?
C35 P2 C29 C30 127.0(2) . . . . ?
C34 C29 C30 C31 -1.9(4) . . . . ?
P2 C29 C30 C31 172.3(2) . . . . ?
C29 C30 C31 C32 1.3(5) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 -1.8(5) . . . . ?
C32 C33 C34 C29 1.2(5) . . . . ?
C30 C29 C34 C33 0.6(5) . . . . ?
P2 C29 C34 C33 -173.6(3) . . . . ?
N2 P2 C35 C36 -128.0(2) . . . . ?
C29 P2 C35 C36 124.6(3) . . . . ?
N2 P2 C35 C40 53.9(3) . . . . ?
C29 P2 C35 C40 -53.6(3) . . . . ?
C40 C35 C36 C37 1.1(5) . . . . ?
P2 C35 C36 C37 -177.1(3) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C35 1.6(5) . . . . ?
C36 C35 C40 C39 -1.8(4) . . . . ?
P2 C35 C40 C39 176.4(2) . . . . ?
C44 O1 C41 C42 12.3(4) . . . . ?
Mg1 O1 C41 C42 -172.0(2) . . . . ?
O1 C41 C42 C43 -31.9(4) . . . . ?
C41 C42 C43 C44 39.2(4) . . . . ?
C41 O1 C44 C43 12.5(4) . . . . ?
Mg1 O1 C44 C43 -162.0(3) . . . . ?
C42 C43 C44 O1 -32.0(4) . . . . ?
C48 O2 C45 C46 12.4(4) . . . . ?
Mg1 O2 C45 C46 -166.0(2) . . . . ?
O2 C45 C46 C47 -30.3(3) . . . . ?
C45 C46 C47 C48 36.8(4) . . . . ?
C45 O2 C48 C47 11.1(4) . . . . ?
Mg1 O2 C48 C47 -170.8(2) . . . . ?
C46 C47 C48 O2 -29.7(4) . . . . ?
C54 C49 C50 C51 -0.8(5) . . . . ?
C49 C50 C51 C52 1.3(5) . . . . ?
C50 C51 C52 C53 -1.4(5) . . . . ?
C51 C52 C53 C54 0.9(5) . . . . ?
C50 C49 C54 C53 0.3(5) . . . . ?
C52 C53 C54 C49 -0.3(5) . . . . ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'THF / diethyl ether'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1463738'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
# L1404
# BS50 = BS24

# start Validation Reply Form
_vrf_CHEMW03_9                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: SQUEEZE used to handle disordered solvent, but the
sum and moiety formulae, formular weight, F(000), density and mu all
include the total estimated solvent content of the crystal.
See _refine_special_details
;
_vrf_PLAT919_9                   
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          2 Check 
RESPONSE: In view of the use of SQUEEZE, the cause of outliers is uncertain, 
so it is preferred not to remove outlier reflections. Removing the two 
flagged reflections makes an almost imperceptible difference to the 
refinement agreement factors.
;
_vrf_PLAT934_9                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          6 Check 
RESPONSE: In view of the use of SQUEEZE, the cause of outliers is uncertain, 
so it is preferred not to remove outlier reflections.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H68 Cl2 Ir2 N4 P4, 2(C7 H8)'
_chemical_formula_sum            'C94 H84 Cl2 Ir2 N4 P4'
_chemical_formula_weight         1848.93

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'
Ir Ir -1.4442 7.9887 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_H-M_alt        'P 42 b c'
_space_group_name_Hall           'P 4c -2ab'

_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'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   22.72621(15)
_cell_length_b                   22.72621(15)
_cell_length_c                   17.6278(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9104.40(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    22939
_cell_measurement_theta_min      2.3010
_cell_measurement_theta_max      28.2060

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_F_000             3696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    3.101
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 1 0.1392 -0.0000 -0.0000 1.0000 -0.0003 0.0401 -0.0031
-1 1 0 0.0531 -1.0000 1.0000 0.0000 -0.0356 -0.0024 -0.0260
1 -1 0 0.0476 1.0000 -1.0000 -0.0000 0.0356 0.0024 0.0260
1 1 0 0.0419 1.0000 1.0000 0.0000 0.0261 -0.0025 -0.0355
0 1 -2 0.1660 -0.0000 1.0000 -2.0000 -0.0040 -0.0827 -0.0245
0 0 -1 0.1503 0.0000 0.0000 -1.0000 0.0003 -0.0401 0.0031
-1 -1 0 0.0399 -1.0000 -1.0000 -0.0000 -0.0261 0.0025 0.0355
_exptl_absorpt_correction_T_min  0.66959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)
;

_exptl_special_details           
;
Data collection and full structure determination
done by Prof. Anthony Linden: anthony.linden@chem.uzh.ch

Solvent used: toluene / n-pentane
Cooling Device: Oxford Instruments Cryojet XL
Crystal mount: on a glass fibre
Frames collected: 390
Seconds exposure per frame: 30.0
Degrees rotation per frame: 0.5
Crystal-detector distance (mm): 55.0
Client: Romano Dorta
Sample code: BS 50 (=BS 24?)  (L1404)
;

_diffrn_ambient_temperature      160(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            44263
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.941
_reflns_number_total             9564
_reflns_number_gt                8076
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_max     0.734
_reflns_Friedel_fraction_full    0.882

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

_computing_data_collection       
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_cell_refinement       
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_data_reduction        
'CrysAlisPro, Version 1.171.37.31d (Agilent Technologies, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-2014 and PLATON (Spek, 2015)'

_refine_special_details          
;
The asymmetric unit contains half of a C₂-symmetric dinuclear Ir-complex 
with the metal centres linked by a double Cl-bridge.  The structure model, 
when defined just by the Ir-complex contains two large voids of 1567 Å³ 
per unit cell, in which no significant electron density peaks corresponding 
with obvious solvent molecules could be discerned.  However, based on 
NMR evidence, it is believed there could be toluene molecules in the 
cavities, but that these are highly disordered.  As the solvent molecules 
could not be modelled, the SQUEEZE routine of the program PLATON was 
employed.  The electron count in each void in the unit cell was calculated 
to be approximately 225 e, although this might be an underbound.  One 
toluene molecule has 50 e, so it has been assumed that four toluene 
molecules lie in each void.  This approximation has been used in the 
subsequent calculation of the empirical formula, formula weight, density, 
linear absorption coefficient and F(000).  Based on the assumption, the 
ratio of Ir-complex to toluene molecules in the structure is 1:2.
;

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.001 1567 225 ' '
2 0.500 0.500 0.007 1567 225 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          'see _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)+(0.0273P)²+11.6285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   'geom & difmap'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3145 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         9564
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0617
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.093

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
Ir1 Ir 0.06093(2) 0.46137(2) 0.57025(2) 0.01763(6) Uani 1 1 d . . . . .
Cl1 Cl -0.03652(6) 0.44261(6) 0.62004(9) 0.0227(3) Uani 1 1 d . . . . .
P1 P 0.14924(7) 0.49293(7) 0.53876(9) 0.0216(3) Uani 1 1 d . . . . .
P2 P 0.06818(7) 0.37519(7) 0.51555(9) 0.0213(3) Uani 1 1 d . . . . .
N1 N 0.2110(3) 0.4500(2) 0.5385(4) 0.0288(13) Uani 1 1 d . . . . .
H1 H 0.2261 0.4506 0.5863 0.04(3) Uiso 1 1 d R . . . .
N2 N 0.1196(3) 0.3274(3) 0.5489(3) 0.0304(16) Uani 1 1 d . . . . .
H2A H 0.1036 0.3081 0.5891 0.05(6) Uiso 0.5 1 calc R . P . .
H2B H 0.1262 0.3001 0.5121 0.05(5) Uiso 0.5 1 calc R . P . .
C1 C 0.2080(3) 0.3891(3) 0.5149(4) 0.0246(14) Uani 1 1 d . . . . .
H1A H 0.1858 0.3875 0.4660 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1760(2) 0.3498(2) 0.5726(7) 0.0316(13) Uani 1 1 d . . . . .
H2 H 0.1693 0.3739 0.6193 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2164(3) 0.2972(3) 0.5956(4) 0.0331(17) Uani 1 1 d . . . . .
H3 H 0.1966 0.2702 0.6323 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2713(3) 0.3234(4) 0.6280(5) 0.0366(18) Uani 1 1 d . . . . .
C5 C 0.3004(3) 0.3607(3) 0.5754(7) 0.0391(17) Uani 1 1 d . . . . .
C6 C 0.2708(3) 0.3633(3) 0.5007(4) 0.0323(16) Uani 1 1 d . . . . .
H6 H 0.2935 0.3877 0.4637 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2322(3) 0.2662(3) 0.5226(4) 0.0346(17) Uani 1 1 d . . . . .
C8 C 0.2195(4) 0.2087(3) 0.5046(5) 0.045(2) Uani 1 1 d . . . . .
H8 H 0.1981 0.1847 0.5391 0.054 Uiso 1 1 calc R U . . .
C9 C 0.2382(4) 0.1860(4) 0.4353(5) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.2304 0.1461 0.4228 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2677(4) 0.2212(4) 0.3854(5) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.2810 0.2052 0.3386 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2787(3) 0.2796(4) 0.4017(4) 0.0439(19) Uani 1 1 d . . . . .
H11 H 0.2977 0.3042 0.3657 0.053 Uiso 1 1 calc R U . . .
C12 C 0.2614(3) 0.3017(3) 0.4718(5) 0.0340(17) Uani 1 1 d . . . . .
C13 C 0.2932(4) 0.3151(4) 0.7001(5) 0.054(2) Uani 1 1 d . . . . .
H13 H 0.2739 0.2895 0.7348 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3451(5) 0.3455(6) 0.7213(6) 0.081(4) Uani 1 1 d . . . . .
H14 H 0.3604 0.3399 0.7709 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3739(5) 0.3829(5) 0.6724(7) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.4085 0.4031 0.6881 0.090 Uiso 1 1 calc R U . . .
C16 C 0.3515(3) 0.3906(4) 0.5994(5) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.3709 0.4165 0.5652 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1767(3) 0.5478(3) 0.6060(4) 0.0289(15) Uani 1 1 d . . . . .
C18 C 0.1940(4) 0.5286(4) 0.6780(4) 0.0418(19) Uani 1 1 d . . . . .
H18 H 0.1904 0.4882 0.6911 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2161(4) 0.5679(5) 0.7299(5) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.2287 0.5542 0.7782 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2202(4) 0.6257(4) 0.7132(5) 0.056(2) Uani 1 1 d . . . . .
H20 H 0.2367 0.6522 0.7491 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2008(4) 0.6466(4) 0.6445(5) 0.052(2) Uani 1 1 d . . . . .
H21 H 0.2020 0.6876 0.6341 0.062 Uiso 1 1 calc R U . . .
C22 C 0.1796(3) 0.6081(3) 0.5905(4) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.1668 0.6227 0.5427 0.044 Uiso 1 1 calc R U . . .
C23 C 0.1541(3) 0.5284(3) 0.4458(4) 0.0279(15) Uani 1 1 d . . . . .
C24 C 0.2039(3) 0.5210(4) 0.3995(4) 0.0407(19) Uani 1 1 d . . . . .
H24 H 0.2371 0.5000 0.4178 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2042(4) 0.5446(4) 0.3269(5) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.2379 0.5395 0.2956 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1560(4) 0.5756(4) 0.2993(4) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.1562 0.5907 0.2491 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1089(4) 0.5840(3) 0.3451(4) 0.044(2) Uani 1 1 d . . . . .
H27 H 0.0767 0.6068 0.3276 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1071(3) 0.5595(3) 0.4173(4) 0.0381(18) Uani 1 1 d . . . . .
H28 H 0.0728 0.5644 0.4476 0.046 Uiso 1 1 calc R U . . .
C29 C 0.0792(3) 0.3801(3) 0.4129(4) 0.0243(14) Uani 1 1 d . . . . .
C30 C 0.1111(3) 0.3380(3) 0.3712(4) 0.0336(16) Uani 1 1 d . . . . .
H30 H 0.1268 0.3043 0.3958 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1194(4) 0.3460(3) 0.2941(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.1417 0.3179 0.2664 0.052 Uiso 1 1 calc R U . . .
C32 C 0.0963(4) 0.3936(4) 0.2571(4) 0.043(2) Uani 1 1 d . . . . .
H32 H 0.1020 0.3983 0.2040 0.052 Uiso 1 1 calc R U . . .
C33 C 0.0644(4) 0.4346(4) 0.2976(4) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.0481 0.4678 0.2725 0.049 Uiso 1 1 calc R U . . .
C34 C 0.0562(3) 0.4274(3) 0.3739(4) 0.0290(17) Uani 1 1 d . . . . .
H34 H 0.0340 0.4559 0.4010 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0045(3) 0.3263(3) 0.5221(4) 0.0287(16) Uani 1 1 d . . . . .
C36 C -0.0089(4) 0.3042(3) 0.5934(4) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.0146 0.3136 0.6363 0.047 Uiso 1 1 calc R U . . .
C37 C -0.0589(4) 0.2670(4) 0.6002(5) 0.053(2) Uani 1 1 d . . . . .
H37 H -0.0686 0.2507 0.6483 0.063 Uiso 1 1 calc R U . . .
C38 C -0.0933(4) 0.2542(4) 0.5389(6) 0.058(3) Uani 1 1 d . . . . .
H38 H -0.1270 0.2298 0.5444 0.070 Uiso 1 1 calc R U . . .
C39 C -0.0789(4) 0.2767(4) 0.4694(5) 0.057(2) Uani 1 1 d . . . . .
H39 H -0.1023 0.2676 0.4264 0.068 Uiso 1 1 calc R U . . .
C40 C -0.0301(3) 0.3129(3) 0.4613(5) 0.0394(18) Uani 1 1 d . . . . .
H40 H -0.0208 0.3286 0.4129 0.047 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
Ir1 P2 2.1892(16) . ?
Ir1 P1 2.2024(16) . ?
Ir1 Cl1 2.4167(15) 3_565 ?
Ir1 Cl1 2.4200(15) . ?
P1 N1 1.709(6) . ?
P1 C23 1.829(7) . ?
P1 C17 1.830(7) . ?
P2 N2 1.701(5) . ?
P2 C35 1.828(7) . ?
P2 C29 1.831(7) . ?
N1 C1 1.446(8) . ?
N1 H1 0.9100 . ?
N2 C2 1.440(9) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
C1 C2 1.538(11) . ?
C1 C6 1.563(9) . ?
C1 H1A 1.0000 . ?
C2 C3 1.560(9) . ?
C2 H2 1.0000 . ?
C3 C4 1.496(10) . ?
C3 C7 1.509(9) . ?
C3 H3 1.0000 . ?
C4 C13 1.377(11) . ?
C4 C5 1.419(13) . ?
C5 C16 1.409(10) . ?
C5 C6 1.481(13) . ?
C6 C12 1.505(10) . ?
C6 H6 1.0000 . ?
C7 C8 1.375(11) . ?
C7 C12 1.377(11) . ?
C8 C9 1.392(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(11) . ?
C11 H11 0.9500 . ?
C13 C14 1.417(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.398(10) . ?
C17 C22 1.400(9) . ?
C18 C19 1.375(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.376(10) . ?
C23 C24 1.405(10) . ?
C24 C25 1.388(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.355(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.378(10) . ?
C29 C30 1.407(9) . ?
C30 C31 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.369(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.364(10) . ?
C35 C36 1.388(10) . ?
C36 C37 1.421(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.366(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.368(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(11) . ?
C39 H39 0.9500 . ?
C40 H40 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
P2 Ir1 P1 96.41(6) . . ?
P2 Ir1 Cl1 170.09(6) . 3_565 ?
P1 Ir1 Cl1 90.38(5) . 3_565 ?
P2 Ir1 Cl1 94.07(6) . . ?
P1 Ir1 Cl1 169.33(6) . . ?
Cl1 Ir1 Cl1 79.48(6) 3_565 . ?
Ir1 Cl1 Ir1 85.37(5) 3_565 . ?
N1 P1 C23 101.5(3) . . ?
N1 P1 C17 96.3(3) . . ?
C23 P1 C17 105.0(3) . . ?
N1 P1 Ir1 124.3(2) . . ?
C23 P1 Ir1 115.1(2) . . ?
C17 P1 Ir1 111.7(2) . . ?
N2 P2 C35 97.8(3) . . ?
N2 P2 C29 106.6(3) . . ?
C35 P2 C29 102.0(3) . . ?
N2 P2 Ir1 118.1(2) . . ?
C35 P2 Ir1 117.1(2) . . ?
C29 P2 Ir1 113.0(2) . . ?
C1 N1 P1 120.5(5) . . ?
C1 N1 H1 107.3 . . ?
P1 N1 H1 107.5 . . ?
C2 N2 P2 119.2(5) . . ?
C2 N2 H2A 107.5 . . ?
P2 N2 H2A 107.5 . . ?
C2 N2 H2B 107.5 . . ?
P2 N2 H2B 107.5 . . ?
H2A N2 H2B 107.0 . . ?
N1 C1 C2 112.8(6) . . ?
N1 C1 C6 111.3(5) . . ?
C2 C1 C6 108.6(5) . . ?
N1 C1 H1A 108.0 . . ?
C2 C1 H1A 108.0 . . ?
C6 C1 H1A 108.0 . . ?
N2 C2 C1 115.7(8) . . ?
N2 C2 C3 109.2(5) . . ?
C1 C2 C3 109.8(5) . . ?
N2 C2 H2 107.2 . . ?
C1 C2 H2 107.2 . . ?
C3 C2 H2 107.2 . . ?
C4 C3 C7 108.3(6) . . ?
C4 C3 C2 106.5(6) . . ?
C7 C3 C2 106.0(6) . . ?
C4 C3 H3 111.9 . . ?
C7 C3 H3 111.9 . . ?
C2 C3 H3 111.9 . . ?
C13 C4 C5 121.1(8) . . ?
C13 C4 C3 126.8(9) . . ?
C5 C4 C3 112.1(7) . . ?
C16 C5 C4 118.4(10) . . ?
C16 C5 C6 128.4(9) . . ?
C4 C5 C6 113.1(6) . . ?
C5 C6 C12 109.2(6) . . ?
C5 C6 C1 106.7(6) . . ?
C12 C6 C1 106.0(6) . . ?
C5 C6 H6 111.6 . . ?
C12 C6 H6 111.6 . . ?
C1 C6 H6 111.6 . . ?
C8 C7 C12 120.5(8) . . ?
C8 C7 C3 126.2(8) . . ?
C12 C7 C3 113.3(7) . . ?
C7 C8 C9 119.3(8) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 119.9(8) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 121.2(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 118.7(8) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C11 120.2(8) . . ?
C7 C12 C6 113.2(7) . . ?
C11 C12 C6 126.6(8) . . ?
C4 C13 C14 118.5(10) . . ?
C4 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 122.1(9) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 118.7(10) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C5 121.1(10) . . ?
C15 C16 H16 119.4 . . ?
C5 C16 H16 119.4 . . ?
C18 C17 C22 118.0(7) . . ?
C18 C17 P1 118.1(6) . . ?
C22 C17 P1 123.9(5) . . ?
C19 C18 C17 120.3(8) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.8(9) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.4(8) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.2(8) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.2(8) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 118.3(6) . . ?
C28 C23 P1 120.4(5) . . ?
C24 C23 P1 121.1(6) . . ?
C25 C24 C23 119.6(7) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.9(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 119.1(7) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 121.1(7) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C34 C29 C30 117.8(6) . . ?
C34 C29 P2 119.2(5) . . ?
C30 C29 P2 123.0(5) . . ?
C31 C30 C29 119.6(7) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.3(7) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 119.3(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.0(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 122.1(8) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
C40 C35 C36 120.2(7) . . ?
C40 C35 P2 122.9(6) . . ?
C36 C35 P2 116.9(6) . . ?
C35 C36 C37 117.9(7) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
C38 C37 C36 121.2(8) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 119.4(8) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.4(8) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.9(8) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 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
C23 P1 N1 C1 -94.4(5) . . . . ?
C17 P1 N1 C1 158.8(5) . . . . ?
Ir1 P1 N1 C1 37.1(6) . . . . ?
C35 P2 N2 C2 -164.7(7) . . . . ?
C29 P2 N2 C2 90.3(7) . . . . ?
Ir1 P2 N2 C2 -38.2(7) . . . . ?
P1 N1 C1 C2 -71.3(7) . . . . ?
P1 N1 C1 C6 166.3(5) . . . . ?
P2 N2 C2 C1 -51.8(8) . . . . ?
P2 N2 C2 C3 -176.3(5) . . . . ?
N1 C1 C2 N2 110.7(7) . . . . ?
C6 C1 C2 N2 -125.4(6) . . . . ?
N1 C1 C2 C3 -125.1(7) . . . . ?
C6 C1 C2 C3 -1.2(9) . . . . ?
N2 C2 C3 C4 -173.5(7) . . . . ?
C1 C2 C3 C4 58.6(9) . . . . ?
N2 C2 C3 C7 71.2(9) . . . . ?
C1 C2 C3 C7 -56.6(9) . . . . ?
C7 C3 C4 C13 -126.1(8) . . . . ?
C2 C3 C4 C13 120.2(9) . . . . ?
C7 C3 C4 C5 54.8(8) . . . . ?
C2 C3 C4 C5 -58.9(9) . . . . ?
C13 C4 C5 C16 -2.0(11) . . . . ?
C3 C4 C5 C16 177.2(6) . . . . ?
C13 C4 C5 C6 179.1(7) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C16 C5 C6 C12 128.7(8) . . . . ?
C4 C5 C6 C12 -52.5(8) . . . . ?
C16 C5 C6 C1 -117.2(8) . . . . ?
C4 C5 C6 C1 61.6(8) . . . . ?
N1 C1 C6 C5 67.4(7) . . . . ?
C2 C1 C6 C5 -57.4(8) . . . . ?
N1 C1 C6 C12 -176.4(6) . . . . ?
C2 C1 C6 C12 58.8(8) . . . . ?
C4 C3 C7 C8 126.6(8) . . . . ?
C2 C3 C7 C8 -119.4(8) . . . . ?
C4 C3 C7 C12 -54.1(8) . . . . ?
C2 C3 C7 C12 59.9(8) . . . . ?
C12 C7 C8 C9 2.1(11) . . . . ?
C3 C7 C8 C9 -178.6(7) . . . . ?
C7 C8 C9 C10 -1.4(12) . . . . ?
C8 C9 C10 C11 -1.1(13) . . . . ?
C9 C10 C11 C12 2.9(12) . . . . ?
C8 C7 C12 C11 -0.4(11) . . . . ?
C3 C7 C12 C11 -179.7(6) . . . . ?
C8 C7 C12 C6 179.2(6) . . . . ?
C3 C7 C12 C6 -0.1(9) . . . . ?
C10 C11 C12 C7 -2.1(11) . . . . ?
C10 C11 C12 C6 178.3(7) . . . . ?
C5 C6 C12 C7 53.9(8) . . . . ?
C1 C6 C12 C7 -60.7(8) . . . . ?
C5 C6 C12 C11 -126.6(8) . . . . ?
C1 C6 C12 C11 118.8(8) . . . . ?
C5 C4 C13 C14 1.2(12) . . . . ?
C3 C4 C13 C14 -177.8(8) . . . . ?
C4 C13 C14 C15 0.1(14) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C14 C15 C16 C5 -0.4(14) . . . . ?
C4 C5 C16 C15 1.5(11) . . . . ?
C6 C5 C16 C15 -179.7(8) . . . . ?
N1 P1 C17 C18 -58.5(6) . . . . ?
C23 P1 C17 C18 -162.2(6) . . . . ?
Ir1 P1 C17 C18 72.4(6) . . . . ?
N1 P1 C17 C22 123.8(6) . . . . ?
C23 P1 C17 C22 20.0(7) . . . . ?
Ir1 P1 C17 C22 -105.4(6) . . . . ?
C22 C17 C18 C19 -3.6(11) . . . . ?
P1 C17 C18 C19 178.5(7) . . . . ?
C17 C18 C19 C20 1.7(14) . . . . ?
C18 C19 C20 C21 1.8(14) . . . . ?
C19 C20 C21 C22 -3.2(13) . . . . ?
C20 C21 C22 C17 1.1(12) . . . . ?
C18 C17 C22 C21 2.2(11) . . . . ?
P1 C17 C22 C21 179.9(6) . . . . ?
N1 P1 C23 C28 168.8(6) . . . . ?
C17 P1 C23 C28 -91.3(6) . . . . ?
Ir1 P1 C23 C28 31.9(7) . . . . ?
N1 P1 C23 C24 -6.5(7) . . . . ?
C17 P1 C23 C24 93.4(7) . . . . ?
Ir1 P1 C23 C24 -143.4(6) . . . . ?
C28 C23 C24 C25 -0.5(12) . . . . ?
P1 C23 C24 C25 174.9(7) . . . . ?
C23 C24 C25 C26 0.2(13) . . . . ?
C24 C25 C26 C27 1.7(14) . . . . ?
C25 C26 C27 C28 -3.2(13) . . . . ?
C24 C23 C28 C27 -1.0(12) . . . . ?
P1 C23 C28 C27 -176.5(6) . . . . ?
C26 C27 C28 C23 3.0(13) . . . . ?
N2 P2 C29 C34 -161.1(6) . . . . ?
C35 P2 C29 C34 96.9(6) . . . . ?
Ir1 P2 C29 C34 -29.7(6) . . . . ?
N2 P2 C29 C30 18.0(7) . . . . ?
C35 P2 C29 C30 -84.0(6) . . . . ?
Ir1 P2 C29 C30 149.4(5) . . . . ?
C34 C29 C30 C31 1.6(11) . . . . ?
P2 C29 C30 C31 -177.5(6) . . . . ?
C29 C30 C31 C32 -1.3(12) . . . . ?
C30 C31 C32 C33 0.6(14) . . . . ?
C31 C32 C33 C34 -0.1(14) . . . . ?
C32 C33 C34 C29 0.4(13) . . . . ?
C30 C29 C34 C33 -1.1(11) . . . . ?
P2 C29 C34 C33 178.0(6) . . . . ?
N2 P2 C35 C40 -122.9(6) . . . . ?
C29 P2 C35 C40 -14.0(7) . . . . ?
Ir1 P2 C35 C40 110.0(6) . . . . ?
N2 P2 C35 C36 59.0(6) . . . . ?
C29 P2 C35 C36 168.0(6) . . . . ?
Ir1 P2 C35 C36 -68.1(6) . . . . ?
C40 C35 C36 C37 0.8(12) . . . . ?
P2 C35 C36 C37 178.8(6) . . . . ?
C35 C36 C37 C38 -1.1(13) . . . . ?
C36 C37 C38 C39 1.1(15) . . . . ?
C37 C38 C39 C40 -0.8(15) . . . . ?
C36 C35 C40 C39 -0.5(12) . . . . ?
P2 C35 C40 C39 -178.5(7) . . . . ?
C38 C39 C40 C35 0.5(14) . . . . ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'toluene / n-pentane'
####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 1463739'
_audit_update_record             
;
2016-03-10 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
# rd1404 

# start Validation Reply Form
_vrf_PLAT601_10                  
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        101 Ang3  
RESPONSE: The crystal seems to have lost part of its included solvent
 which is also indicated by the strongly disordered solvent found on the
 threefold crystallographic axis.
;
# start Validation Reply Form
_vrf_PLAT327_10                  
;
PROBLEM: Possible Missing H on sp3? Carbon ..............      
RESPONSE: This C-atom is the central atom in a disordered MeCN solvent 
molecule.
;
_vrf_PLAT936_10                  
;
PROBLEM: The Embedded RES File Includes a DAMP Command ..     1000.0 Report
RESPONSE: Refinement converged only very slowly with changes in the region
 of the strongly disordered solvent molecules on the threefold crystallographic
 axis. Therefore a DAMP instruction was applied.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H37 Cl Ir N3 P2, 1.333(C2 H3 N)'
_chemical_formula_sum            'C44.67 H41 Cl Ir N4.33 P2'
_chemical_formula_weight         928.07

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'
Cl Cl 0.1484 0.1585 '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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  -R3


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.620(5)
_cell_length_b                   27.620(5)
_cell_length_c                   28.5419(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     18856(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    325
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8340
_exptl_absorpt_coefficient_mu    3.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.80 ° and 108 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            123409
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.88
_reflns_number_total             9993
_reflns_number_gt                7956
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
'see _refine_special_details for comments on the treatment of the disordered solvent.'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0194P)²+206.5546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9993
_refine_ls_number_parameters     549
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0680
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.246
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.054093(4) 0.350249(4) 0.370675(4) 0.02027(3) Uani 1 1 d . . .
Cl1 Cl 0.06798(3) 0.35281(3) 0.45390(3) 0.02946(18) Uani 1 1 d . . .
P1 P 0.02842(3) 0.41426(3) 0.37799(3) 0.02293(16) Uani 1 1 d . . .
P2 P 0.03424(3) 0.33457(3) 0.29518(3) 0.02031(16) Uani 1 1 d . . .
N1 N 0.03274(10) 0.45119(11) 0.32943(9) 0.0306(6) Uani 1 1 d . . .
H1N H 0.0268(14) 0.4782(15) 0.3355(13) 0.037 Uiso 1 1 d . . .
N2 N 0.07045(10) 0.38515(9) 0.25378(9) 0.0244(6) Uani 1 1 d . . .
H2N H 0.0667(13) 0.3682(13) 0.2246(12) 0.029 Uiso 1 1 d . . .
N3 N 0.08256(11) 0.29441(10) 0.37020(10) 0.0323(7) Uani 1 1 d . . .
C1 C 0.08098(12) 0.46617(11) 0.29829(10) 0.0252(7) Uani 1 1 d . . .
H1B H 0.1057 0.4544 0.3143 0.030 Uiso 1 1 calc R . .
C2 C 0.11728(13) 0.53009(12) 0.28754(12) 0.0311(8) Uani 1 1 d . . .
H2B H 0.1283 0.5533 0.3167 0.037 Uiso 1 1 calc R . .
C3 C 0.08417(12) 0.54494(12) 0.25460(11) 0.0279(7) Uani 1 1 d . . .
C4 C 0.06779(13) 0.58427(12) 0.26240(12) 0.0329(8) Uani 1 1 d . . .
H4A H 0.0780 0.6055 0.2905 0.039 Uiso 1 1 calc R . .
C5 C 0.03615(13) 0.59223(13) 0.22849(12) 0.0348(8) Uani 1 1 d . . .
H5A H 0.0250 0.6193 0.2334 0.042 Uiso 1 1 calc R . .
C6 C 0.02080(13) 0.56095(13) 0.18768(12) 0.0348(8) Uani 1 1 d . . .
H6A H -0.0018 0.5659 0.1653 0.042 Uiso 1 1 calc R . .
C7 C 0.03827(13) 0.52218(12) 0.17909(11) 0.0302(7) Uani 1 1 d . . .
H7A H 0.0283 0.5013 0.1508 0.036 Uiso 1 1 calc R . .
C8 C 0.07051(12) 0.51453(12) 0.21260(11) 0.0274(7) Uani 1 1 d . . .
C9 C 0.09097(12) 0.47267(12) 0.20998(11) 0.0274(7) Uani 1 1 d . . .
H9A H 0.0816 0.4522 0.1794 0.033 Uiso 1 1 calc R . .
C10 C 0.06098(11) 0.43321(11) 0.25215(10) 0.0231(6) Uani 1 1 d . . .
H10A H 0.0199 0.4186 0.2490 0.028 Uiso 1 1 calc R . .
C11 C 0.16741(13) 0.53612(13) 0.26103(14) 0.0388(9) Uani 1 1 d . . .
C12 C 0.22270(15) 0.56883(15) 0.27429(19) 0.0543(12) Uani 1 1 d . . .
H12A H 0.2326 0.5903 0.3023 0.065 Uiso 1 1 calc R . .
C13 C 0.26408(15) 0.56922(16) 0.2448(2) 0.0652(15) Uani 1 1 d . . .
H13A H 0.3024 0.5917 0.2529 0.078 Uiso 1 1 calc R . .
C14 C 0.24974(16) 0.53745(17) 0.2045(2) 0.0630(14) Uani 1 1 d . . .
H14A H 0.2783 0.5382 0.1853 0.076 Uiso 1 1 calc R . .
C15 C 0.19383(14) 0.50416(14) 0.19149(15) 0.0457(10) Uani 1 1 d . . .
H15A H 0.1841 0.4821 0.1639 0.055 Uiso 1 1 calc R . .
C16 C 0.15263(13) 0.50387(12) 0.21965(13) 0.0330(8) Uani 1 1 d . . .
C17 C -0.04364(12) 0.38732(13) 0.39644(13) 0.0353(8) Uani 1 1 d . . .
C18 C -0.05962(15) 0.36329(13) 0.44056(14) 0.0442(10) Uani 1 1 d . . .
H18A H -0.0324 0.3637 0.4612 0.053 Uiso 1 1 calc R . .
C19 C -0.11495(17) 0.33871(16) 0.4549(2) 0.0690(14) Uani 1 1 d . . .
H19A H -0.1255 0.3226 0.4852 0.083 Uiso 1 1 calc R . .
C20 C -0.15458(17) 0.33784(17) 0.4247(2) 0.0843(19) Uani 1 1 d . . .
H20A H -0.1925 0.3210 0.4343 0.101 Uiso 1 1 calc R . .
C21 C -0.13957(16) 0.36091(19) 0.3815(2) 0.0798(17) Uani 1 1 d . . .
H21A H -0.1672 0.3602 0.3611 0.096 Uiso 1 1 calc R . .
C22 C -0.08400(14) 0.38584(15) 0.36635(17) 0.0511(11) Uani 1 1 d . . .
H22A H -0.0739 0.4016 0.3359 0.061 Uiso 1 1 calc R . .
C23 C 0.06879(11) 0.46991(11) 0.42040(10) 0.0239(7) Uani 1 1 d . . .
C24 C 0.04642(12) 0.50008(12) 0.44129(10) 0.0259(7) Uani 1 1 d . . .
H24A H 0.0081 0.4886 0.4368 0.031 Uiso 1 1 calc R . .
C25 C 0.07966(13) 0.54687(12) 0.46866(11) 0.0312(8) Uani 1 1 d . . .
H25A H 0.0640 0.5670 0.4829 0.037 Uiso 1 1 calc R . .
C26 C 0.13583(14) 0.56397(13) 0.47508(12) 0.0351(9) Uani 1 1 d . . .
H26A H 0.1585 0.5957 0.4940 0.042 Uiso 1 1 calc R . .
C27 C 0.15876(13) 0.53525(13) 0.45420(13) 0.0351(9) Uani 1 1 d . . .
H27A H 0.1973 0.5474 0.4584 0.042 Uiso 1 1 calc R . .
C28 C 0.12561(12) 0.48823(12) 0.42680(11) 0.0278(7) Uani 1 1 d . . .
H28A H 0.1417 0.4686 0.4124 0.033 Uiso 1 1 calc R . .
C29 C -0.03952(11) 0.30622(11) 0.28011(10) 0.0217(6) Uani 1 1 d . . .
C30 C -0.08065(12) 0.28181(12) 0.31442(11) 0.0273(7) Uani 1 1 d . . .
H30A H -0.0702 0.2816 0.3461 0.033 Uiso 1 1 calc R . .
C31 C -0.13706(13) 0.25770(13) 0.30269(12) 0.0329(8) Uani 1 1 d . . .
H31A H -0.1649 0.2407 0.3262 0.039 Uiso 1 1 calc R . .
C32 C -0.15226(13) 0.25870(13) 0.25673(12) 0.0335(8) Uani 1 1 d . . .
H32A H -0.1907 0.2426 0.2488 0.040 Uiso 1 1 calc R . .
C33 C -0.11217(13) 0.28288(13) 0.22246(12) 0.0333(8) Uani 1 1 d . . .
H33A H -0.1230 0.2836 0.1910 0.040 Uiso 1 1 calc R . .
C34 C -0.05620(12) 0.30614(12) 0.23357(11) 0.0282(7) Uani 1 1 d . . .
H34A H -0.0288 0.3222 0.2096 0.034 Uiso 1 1 calc R . .
C35 C 0.04726(11) 0.28046(11) 0.27120(10) 0.0241(6) Uani 1 1 d . . .
C36 C 0.10041(13) 0.29378(13) 0.25655(12) 0.0337(8) Uani 1 1 d . . .
H36A H 0.1295 0.3317 0.2565 0.040 Uiso 1 1 calc R . .
C37 C 0.11186(14) 0.25242(14) 0.24184(14) 0.0406(9) Uani 1 1 d . . .
H37A H 0.1482 0.2624 0.2309 0.049 Uiso 1 1 calc R . .
C38 C 0.07071(14) 0.19739(14) 0.24314(14) 0.0423(9) Uani 1 1 d . . .
H38A H 0.0788 0.1690 0.2343 0.051 Uiso 1 1 calc R . .
C39 C 0.01735(13) 0.18316(13) 0.25733(13) 0.0368(8) Uani 1 1 d . . .
H39A H -0.0113 0.1450 0.2575 0.044 Uiso 1 1 calc R . .
C40 C 0.00524(12) 0.22418(12) 0.27129(12) 0.0309(8) Uani 1 1 d . . .
H40A H -0.0316 0.2140 0.2809 0.037 Uiso 1 1 calc R . .
C41 C 0.10173(14) 0.26597(13) 0.36771(13) 0.0369(9) Uani 1 1 d . . .
C42 C 0.12730(15) 0.23076(14) 0.36299(15) 0.0479(10) Uani 1 1 d . . .
H42A H 0.1003 0.1948 0.3490 0.072 Uiso 1 1 calc R . .
H42B H 0.1383 0.2243 0.3940 0.072 Uiso 1 1 calc R . .
H42C H 0.1604 0.2496 0.3429 0.072 Uiso 1 1 calc R . .
N100 N -0.2045(2) 0.3715(4) 0.2085(4) 0.115(3) Uani 0.550(5) 1 d PDU A 1
C101 C -0.1557(2) 0.3905(4) 0.2122(4) 0.0854(16) Uani 0.550(5) 1 d PDU A 1
C102 C -0.0958(2) 0.4192(4) 0.2238(4) 0.0699(19) Uani 0.550(5) 1 d PDU A 1
H10B H -0.0800 0.4597 0.2210 0.105 Uiso 0.550(5) 1 calc PR A 1
H10C H -0.0764 0.4070 0.2022 0.105 Uiso 0.550(5) 1 calc PR A 1
H10D H -0.0910 0.4100 0.2560 0.105 Uiso 0.550(5) 1 calc PR A 1
N110 N -0.1857(3) 0.3719(5) 0.2664(4) 0.107(3) Uani 0.450(5) 1 d PDU A 2
C111 C -0.1431(3) 0.3942(5) 0.2457(3) 0.0821(17) Uani 0.450(5) 1 d PDU A 2
C112 C -0.0966(3) 0.4157(6) 0.2121(4) 0.075(2) Uani 0.450(5) 1 d PDU A 2
H11A H -0.0687 0.4063 0.2229 0.112 Uiso 0.450(5) 1 calc PR A 2
H11B H -0.0794 0.4565 0.2097 0.112 Uiso 0.450(5) 1 calc PR A 2
H11C H -0.1108 0.3989 0.1813 0.112 Uiso 0.450(5) 1 calc PR A 2
N200 N 0.3333 0.6667 0.5595(4) 0.352(4) Uani 0.393(15) 3 d SPDU B 2
C201 C 0.3707(4) 0.691(2) 0.5333(6) 0.353(3) Uani 0.131(5) 1 d PDU B 2
C202 C 0.4172(7) 0.721(3) 0.5003(8) 0.350(4) Uani 0.131(5) 1 d PDU B 2
H20B H 0.4156 0.6961 0.4755 0.525 Uiso 0.131(5) 1 calc PR B 2
H20C H 0.4528 0.7365 0.5170 0.525 Uiso 0.131(5) 1 calc PR B 2
H20D H 0.4142 0.7522 0.4863 0.525 Uiso 0.131(5) 1 calc PR B 2
N210 N 0.3333 0.6667 0.3792(3) 0.352(4) Uani 0.607(15) 3 d SPDU B 1
C211 C 0.3574(8) 0.6863(19) 0.4143(4) 0.352(3) Uani 0.202(5) 1 d PDU B 1
C212 C 0.3815(13) 0.706(3) 0.4614(5) 0.351(4) Uani 0.202(5) 1 d PDU B 1
H21B H 0.3546 0.6818 0.4852 0.527 Uiso 0.202(5) 1 calc PR B 1
H21C H 0.3900 0.7444 0.4658 0.527 Uiso 0.202(5) 1 calc PR B 1
H21D H 0.4160 0.7041 0.4643 0.527 Uiso 0.202(5) 1 calc PR B 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
Ir1 N3 2.052(3) . ?
Ir1 P2 2.2123(7) . ?
Ir1 P1 2.2195(9) . ?
Ir1 Cl1 2.4015(7) . ?
P1 N1 1.690(3) . ?
P1 C17 1.820(3) . ?
P1 C23 1.832(3) . ?
P2 N2 1.718(2) . ?
P2 C29 1.831(3) . ?
P2 C35 1.835(3) . ?
N1 C1 1.478(4) . ?
N1 H1N 0.86(4) . ?
N2 C10 1.477(4) . ?
N2 H2N 0.94(3) . ?
N3 C41 1.148(5) . ?
C1 C10 1.538(4) . ?
C1 C2 1.564(4) . ?
C1 H1B 1.0000 . ?
C2 C3 1.504(5) . ?
C2 C11 1.512(5) . ?
C2 H2B 1.0000 . ?
C3 C4 1.388(5) . ?
C3 C8 1.403(4) . ?
C4 C5 1.393(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.393(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.521(5) . ?
C9 C16 1.500(4) . ?
C9 C10 1.556(4) . ?
C9 H9A 1.0000 . ?
C10 H10A 1.0000 . ?
C11 C12 1.383(5) . ?
C11 C16 1.411(5) . ?
C12 C13 1.415(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.396(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15A 0.9500 . ?
C17 C18 1.389(5) . ?
C17 C22 1.391(6) . ?
C18 C19 1.388(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.354(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.400(6) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C28 1.399(4) . ?
C24 C25 1.392(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.374(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(4) . ?
C29 C34 1.406(4) . ?
C30 C31 1.395(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(5) . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(4) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(4) . ?
C35 C40 1.400(4) . ?
C36 C37 1.394(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.370(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(5) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?
C41 C42 1.466(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N100 C101 1.182(6) . ?
C101 C102 1.471(6) . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
N110 C111 1.177(7) . ?
C111 C112 1.468(7) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
N200 C201 1.176(8) . ?
C201 C202 1.472(8) . ?
C202 H20B 0.9800 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
N210 C211 1.174(8) . ?
C211 C212 1.477(8) . ?
C212 H21B 0.9800 . ?
C212 H21C 0.9800 . ?
C212 H21D 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
N3 Ir1 P2 89.83(8) . . ?
N3 Ir1 P1 174.02(8) . . ?
P2 Ir1 P1 95.80(3) . . ?
N3 Ir1 Cl1 85.01(8) . . ?
P2 Ir1 Cl1 171.69(2) . . ?
P1 Ir1 Cl1 89.62(3) . . ?
N1 P1 C17 102.53(16) . . ?
N1 P1 C23 101.87(13) . . ?
C17 P1 C23 103.55(14) . . ?
N1 P1 Ir1 116.71(10) . . ?
C17 P1 Ir1 114.92(11) . . ?
C23 P1 Ir1 115.32(11) . . ?
N2 P2 C29 104.90(13) . . ?
N2 P2 C35 97.72(13) . . ?
C29 P2 C35 101.15(13) . . ?
N2 P2 Ir1 121.62(9) . . ?
C29 P2 Ir1 115.24(10) . . ?
C35 P2 Ir1 113.09(10) . . ?
C1 N1 P1 116.4(2) . . ?
C1 N1 H1N 115(2) . . ?
P1 N1 H1N 112(2) . . ?
C10 N2 P2 117.38(19) . . ?
C10 N2 H2N 113(2) . . ?
P2 N2 H2N 109.4(19) . . ?
C41 N3 Ir1 174.7(3) . . ?
N1 C1 C10 110.0(2) . . ?
N1 C1 C2 114.4(3) . . ?
C10 C1 C2 109.7(2) . . ?
N1 C1 H1B 107.5 . . ?
C10 C1 H1B 107.5 . . ?
C2 C1 H1B 107.5 . . ?
C3 C2 C11 107.8(3) . . ?
C3 C2 C1 107.2(2) . . ?
C11 C2 C1 104.9(3) . . ?
C3 C2 H2B 112.2 . . ?
C11 C2 H2B 112.2 . . ?
C1 C2 H2B 112.2 . . ?
C4 C3 C8 120.7(3) . . ?
C4 C3 C2 126.4(3) . . ?
C8 C3 C2 112.9(3) . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C7 120.7(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C3 119.8(3) . . ?
C7 C8 C9 126.2(3) . . ?
C3 C8 C9 114.0(3) . . ?
C16 C9 C8 107.5(2) . . ?
C16 C9 C10 108.3(3) . . ?
C8 C9 C10 103.0(2) . . ?
C16 C9 H9A 112.5 . . ?
C8 C9 H9A 112.5 . . ?
C10 C9 H9A 112.5 . . ?
N2 C10 C1 109.4(2) . . ?
N2 C10 C9 112.5(2) . . ?
C1 C10 C9 109.9(2) . . ?
N2 C10 H10A 108.3 . . ?
C1 C10 H10A 108.3 . . ?
C9 C10 H10A 108.3 . . ?
C12 C11 C16 121.2(4) . . ?
C12 C11 C2 125.9(4) . . ?
C16 C11 C2 112.9(3) . . ?
C11 C12 C13 117.8(4) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 C9 126.0(3) . . ?
C11 C16 C9 113.8(3) . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 P1 118.6(3) . . ?
C22 C17 P1 122.0(3) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C20 C19 C18 119.6(5) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C17 C22 C21 119.3(5) . . ?
C17 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 P1 121.2(2) . . ?
C28 C23 P1 119.5(2) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 120.2(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28A 119.8 . . ?
C23 C28 H28A 119.8 . . ?
C30 C29 C34 118.5(3) . . ?
C30 C29 P2 120.4(2) . . ?
C34 C29 P2 121.1(2) . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31A 120.1 . . ?
C30 C31 H31A 120.1 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 P2 120.6(2) . . ?
C40 C35 P2 120.8(2) . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36A 119.4 . . ?
C37 C36 H36A 119.4 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C40 120.6(3) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C39 C40 C35 120.1(3) . . ?
C39 C40 H40A 120.0 . . ?
C35 C40 H40A 120.0 . . ?
N3 C41 C42 177.9(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N100 C101 C102 170.3(12) . . ?
N110 C111 C112 168.8(11) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
N200 C201 C202 179(6) . . ?
C201 C202 H20B 109.5 . . ?
C201 C202 H20C 109.5 . . ?
H20B C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20B C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
N210 C211 C212 173(2) . . ?
C211 C212 H21B 109.5 . . ?
C211 C212 H21C 109.5 . . ?
H21B C212 H21C 109.5 . . ?
C211 C212 H21D 109.5 . . ?
H21B C212 H21D 109.5 . . ?
H21C C212 H21D 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
P2 Ir1 P1 N1 -27.18(10) . . . . ?
Cl1 Ir1 P1 N1 159.13(10) . . . . ?
P2 Ir1 P1 C17 92.91(13) . . . . ?
Cl1 Ir1 P1 C17 -80.78(13) . . . . ?
P2 Ir1 P1 C23 -146.71(10) . . . . ?
Cl1 Ir1 P1 C23 39.60(10) . . . . ?
N3 Ir1 P2 N2 -112.23(13) . . . . ?
P1 Ir1 P2 N2 65.75(12) . . . . ?
N3 Ir1 P2 C29 119.17(12) . . . . ?
P1 Ir1 P2 C29 -62.85(10) . . . . ?
N3 Ir1 P2 C35 3.49(11) . . . . ?
P1 Ir1 P2 C35 -178.54(9) . . . . ?
C17 P1 N1 C1 -163.9(2) . . . . ?
C23 P1 N1 C1 89.1(2) . . . . ?
Ir1 P1 N1 C1 -37.4(2) . . . . ?
C29 P2 N2 C10 62.2(2) . . . . ?
C35 P2 N2 C10 165.9(2) . . . . ?
Ir1 P2 N2 C10 -70.8(2) . . . . ?
P1 N1 C1 C10 110.7(2) . . . . ?
P1 N1 C1 C2 -125.3(2) . . . . ?
N1 C1 C2 C3 -72.9(3) . . . . ?
C10 C1 C2 C3 51.4(3) . . . . ?
N1 C1 C2 C11 172.7(3) . . . . ?
C10 C1 C2 C11 -63.1(3) . . . . ?
C11 C2 C3 C4 -126.1(3) . . . . ?
C1 C2 C3 C4 121.4(3) . . . . ?
C11 C2 C3 C8 53.4(3) . . . . ?
C1 C2 C3 C8 -59.1(3) . . . . ?
C8 C3 C4 C5 1.8(4) . . . . ?
C2 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C7 -2.1(5) . . . . ?
C5 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C3 1.1(4) . . . . ?
C6 C7 C8 C9 177.3(3) . . . . ?
C4 C3 C8 C7 -2.6(4) . . . . ?
C2 C3 C8 C7 177.9(2) . . . . ?
C4 C3 C8 C9 -179.3(3) . . . . ?
C2 C3 C8 C9 1.2(3) . . . . ?
C7 C8 C9 C16 129.5(3) . . . . ?
C3 C8 C9 C16 -54.1(3) . . . . ?
C7 C8 C9 C10 -116.3(3) . . . . ?
C3 C8 C9 C10 60.2(3) . . . . ?
P2 N2 C10 C1 63.8(3) . . . . ?
P2 N2 C10 C9 -173.79(18) . . . . ?
N1 C1 C10 N2 -100.1(3) . . . . ?
C2 C1 C10 N2 133.1(3) . . . . ?
N1 C1 C10 C9 135.9(3) . . . . ?
C2 C1 C10 C9 9.2(4) . . . . ?
C16 C9 C10 N2 -72.1(3) . . . . ?
C8 C9 C10 N2 174.3(2) . . . . ?
C16 C9 C10 C1 50.1(3) . . . . ?
C8 C9 C10 C1 -63.6(3) . . . . ?
C3 C2 C11 C12 124.5(4) . . . . ?
C1 C2 C11 C12 -121.4(4) . . . . ?
C3 C2 C11 C16 -55.8(3) . . . . ?
C1 C2 C11 C16 58.3(4) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
C2 C11 C12 C13 -179.9(4) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C11 -1.0(5) . . . . ?
C14 C15 C16 C9 177.2(4) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
C2 C11 C16 C15 -179.2(3) . . . . ?
C12 C11 C16 C9 -177.9(3) . . . . ?
C2 C11 C16 C9 2.4(4) . . . . ?
C8 C9 C16 C15 -126.7(4) . . . . ?
C10 C9 C16 C15 122.7(4) . . . . ?
C8 C9 C16 C11 51.6(4) . . . . ?
C10 C9 C16 C11 -59.0(4) . . . . ?
N1 P1 C17 C18 -168.1(3) . . . . ?
C23 P1 C17 C18 -62.4(3) . . . . ?
Ir1 P1 C17 C18 64.3(3) . . . . ?
N1 P1 C17 C22 17.5(3) . . . . ?
C23 P1 C17 C22 123.1(3) . . . . ?
Ir1 P1 C17 C22 -110.2(3) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
P1 C17 C18 C19 -175.5(3) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C18 C17 C22 C21 0.9(6) . . . . ?
P1 C17 C22 C21 175.4(3) . . . . ?
C20 C21 C22 C17 -0.6(7) . . . . ?
N1 P1 C23 C24 76.3(3) . . . . ?
C17 P1 C23 C24 -29.8(3) . . . . ?
Ir1 P1 C23 C24 -156.2(2) . . . . ?
N1 P1 C23 C28 -94.0(3) . . . . ?
C17 P1 C23 C28 159.8(3) . . . . ?
Ir1 P1 C23 C28 33.4(3) . . . . ?
C28 C23 C24 C25 -1.1(4) . . . . ?
P1 C23 C24 C25 -171.6(2) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C24 C25 C26 C27 0.6(5) . . . . ?
C25 C26 C27 C28 -0.8(5) . . . . ?
C26 C27 C28 C23 -0.1(5) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?
P1 C23 C28 C27 171.6(2) . . . . ?
N2 P2 C29 C30 -154.1(2) . . . . ?
C35 P2 C29 C30 104.7(3) . . . . ?
Ir1 P2 C29 C30 -17.6(3) . . . . ?
N2 P2 C29 C34 28.9(3) . . . . ?
C35 P2 C29 C34 -72.3(3) . . . . ?
Ir1 P2 C29 C34 165.4(2) . . . . ?
C34 C29 C30 C31 0.2(5) . . . . ?
P2 C29 C30 C31 -176.8(3) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C32 C33 C34 0.4(5) . . . . ?
C32 C33 C34 C29 -1.1(5) . . . . ?
C30 C29 C34 C33 0.7(5) . . . . ?
P2 C29 C34 C33 177.8(2) . . . . ?
N2 P2 C35 C36 45.3(3) . . . . ?
C29 P2 C35 C36 152.3(3) . . . . ?
Ir1 P2 C35 C36 -83.9(3) . . . . ?
N2 P2 C35 C40 -140.6(3) . . . . ?
C29 P2 C35 C40 -33.7(3) . . . . ?
Ir1 P2 C35 C40 90.1(3) . . . . ?
C40 C35 C36 C37 0.6(5) . . . . ?
P2 C35 C36 C37 174.8(3) . . . . ?
C35 C36 C37 C38 -2.1(6) . . . . ?
C36 C37 C38 C39 2.5(6) . . . . ?
C37 C38 C39 C40 -1.4(6) . . . . ?
C38 C39 C40 C35 -0.2(5) . . . . ?
C36 C35 C40 C39 0.6(5) . . . . ?
P2 C35 C40 C39 -173.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.365
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.142




#===END



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method MeCN
