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

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

data_z
_database_code_depnum_ccdc_archive 'CCDC 1036473'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'1, 3-Bis(2-diphenylphosphino-3-methylimidazolyl)benzene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 N4 P2'
_chemical_formula_weight         578.56

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

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

_cell_length_a                   8.8542(3)
_cell_length_b                   12.9976(4)
_cell_length_c                   14.0901(5)
_cell_angle_alpha                100.0760(10)
_cell_angle_beta                 90.9690(10)
_cell_angle_gamma                92.4060(10)
_cell_volume                     1594.63(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             604
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9486
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18859
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5603
_reflns_number_gt                4308
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0713P)²+0.7406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5603
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.068
_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 0.82524(7) 0.26109(5) 0.15141(5) 0.0401(2) Uani 1 1 d . . .
P2 P 0.89104(7) 0.26811(5) -0.28550(5) 0.03699(19) Uani 1 1 d . . .
N1 N 0.6376(2) 0.11416(18) 0.02686(16) 0.0457(5) Uani 1 1 d . . .
N2 N 0.8626(2) 0.13844(15) -0.03322(14) 0.0337(5) Uani 1 1 d . . .
N3 N 1.2044(2) 0.27743(16) -0.22677(14) 0.0366(5) Uani 1 1 d . . .
N4 N 1.1583(3) 0.33236(19) -0.36464(16) 0.0496(6) Uani 1 1 d . . .
C1 C 0.8175(3) 0.3291(2) -0.38404(18) 0.0449(7) Uani 1 1 d . . .
C2 C 0.8569(4) 0.4283(3) -0.4022(2) 0.0641(9) Uani 1 1 d . . .
H2A H 0.9316 0.4691 -0.3642 0.077 Uiso 1 1 calc R . .
C3 C 0.7864(5) 0.4673(3) -0.4760(3) 0.0801(11) Uani 1 1 d . . .
H3A H 0.8145 0.5333 -0.4886 0.096 Uiso 1 1 calc R . .
C4 C 0.6731(5) 0.4061(4) -0.5309(3) 0.0919(15) Uani 1 1 d . . .
H4A H 0.6236 0.4317 -0.5801 0.110 Uiso 1 1 calc R . .
C5 C 0.6343(4) 0.3104(4) -0.5136(3) 0.0887(13) Uani 1 1 d . . .
H5A H 0.5581 0.2702 -0.5507 0.106 Uiso 1 1 calc R . .
C6 C 0.7073(4) 0.2713(3) -0.4407(2) 0.0648(9) Uani 1 1 d . . .
H6A H 0.6805 0.2043 -0.4303 0.078 Uiso 1 1 calc R . .
C7 C 0.8406(3) 0.36425(19) -0.18065(17) 0.0335(5) Uani 1 1 d . . .
C8 C 0.7217(3) 0.3363(2) -0.12681(18) 0.0383(6) Uani 1 1 d . . .
H8A H 0.6735 0.2705 -0.1440 0.046 Uiso 1 1 calc R . .
C9 C 0.6728(3) 0.4044(2) -0.0477(2) 0.0471(7) Uani 1 1 d . . .
H9A H 0.5918 0.3847 -0.0126 0.056 Uiso 1 1 calc R . .
C10 C 0.7443(3) 0.5008(2) -0.0213(2) 0.0526(7) Uani 1 1 d . . .
H10A H 0.7121 0.5466 0.0320 0.063 Uiso 1 1 calc R . .
C11 C 0.8630(3) 0.5302(2) -0.0731(2) 0.0513(7) Uani 1 1 d . . .
H11A H 0.9108 0.5959 -0.0549 0.062 Uiso 1 1 calc R . .
C12 C 0.9120(3) 0.4626(2) -0.15233(19) 0.0440(6) Uani 1 1 d . . .
H12A H 0.9932 0.4829 -0.1869 0.053 Uiso 1 1 calc R . .
C13 C 0.6360(3) 0.2893(2) 0.19724(18) 0.0412(6) Uani 1 1 d . . .
C14 C 0.5864(3) 0.3897(2) 0.1998(2) 0.0525(7) Uani 1 1 d . . .
H14A H 0.6496 0.4401 0.1795 0.063 Uiso 1 1 calc R . .
C15 C 0.4447(4) 0.4155(3) 0.2323(2) 0.0671(9) Uani 1 1 d . . .
H15A H 0.4132 0.4832 0.2345 0.080 Uiso 1 1 calc R . .
C16 C 0.3504(4) 0.3417(3) 0.2612(2) 0.0686(10) Uani 1 1 d . . .
H16A H 0.2536 0.3586 0.2813 0.082 Uiso 1 1 calc R . .
C17 C 0.3989(3) 0.2421(3) 0.2606(2) 0.0586(8) Uani 1 1 d . . .
H17A H 0.3356 0.1924 0.2820 0.070 Uiso 1 1 calc R . .
C18 C 0.5398(3) 0.2163(2) 0.22874(19) 0.0468(7) Uani 1 1 d . . .
H18A H 0.5714 0.1489 0.2282 0.056 Uiso 1 1 calc R . .
C19 C 0.8978(3) 0.1858(2) 0.23913(18) 0.0413(6) Uani 1 1 d . . .
C20 C 0.9018(4) 0.0778(2) 0.2265(2) 0.0549(7) Uani 1 1 d . . .
H20A H 0.8615 0.0369 0.1703 0.066 Uiso 1 1 calc R . .
C21 C 0.9653(5) 0.0306(3) 0.2970(2) 0.0734(10) Uani 1 1 d . . .
H21A H 0.9681 -0.0419 0.2874 0.088 Uiso 1 1 calc R . .
C22 C 1.0238(4) 0.0884(4) 0.3802(3) 0.0787(11) Uani 1 1 d . . .
H22A H 1.0664 0.0556 0.4271 0.094 Uiso 1 1 calc R . .
C23 C 1.0197(4) 0.1960(3) 0.3949(2) 0.0717(10) Uani 1 1 d . . .
H23A H 1.0581 0.2358 0.4522 0.086 Uiso 1 1 calc R . .
C24 C 0.9587(3) 0.2445(3) 0.3247(2) 0.0565(8) Uani 1 1 d . . .
H24A H 0.9581 0.3172 0.3344 0.068 Uiso 1 1 calc R . .
C25 C 1.0950(3) 0.2973(2) -0.29211(17) 0.0374(6) Uani 1 1 d . . .
C26 C 1.3420(3) 0.3051(2) -0.2625(2) 0.0531(8) Uani 1 1 d . . .
H26A H 1.4371 0.3020 -0.2345 0.064 Uiso 1 1 calc R . .
C27 C 1.3107(3) 0.3372(3) -0.3452(2) 0.0613(9) Uani 1 1 d . . .
H27A H 1.3832 0.3601 -0.3847 0.074 Uiso 1 1 calc R . .
C28 C 1.1843(2) 0.23607(18) -0.14093(17) 0.0323(5) Uani 1 1 d U . .
C29 C 1.0430(2) 0.20808(15) -0.12458(14) 0.0210(4) Uani 1 1 d U . .
H29A H 0.9649 0.2140 -0.1681 0.025 Uiso 1 1 calc R . .
C30 C 1.0164(2) 0.17135(18) -0.04412(16) 0.0312(5) Uani 1 1 d U . .
C31 C 1.1261(3) 0.1610(2) 0.02315(18) 0.0415(6) Uani 1 1 d . . .
H31A H 1.1025 0.1364 0.0795 0.050 Uiso 1 1 calc R . .
C32 C 1.2736(3) 0.1890(2) 0.00347(19) 0.0469(7) Uani 1 1 d . . .
H32A H 1.3518 0.1828 0.0467 0.056 Uiso 1 1 calc R . .
C33 C 1.3034(3) 0.2259(2) -0.08016(19) 0.0412(6) Uani 1 1 d . . .
H33A H 1.4019 0.2436 -0.0952 0.049 Uiso 1 1 calc R . .
C34 C 0.7771(3) 0.0750(2) -0.10426(18) 0.0391(6) Uani 1 1 d . . .
H34A H 0.8069 0.0474 -0.1662 0.047 Uiso 1 1 calc R . .
C35 C 0.6405(3) 0.0608(2) -0.0655(2) 0.0453(6) Uani 1 1 d . . .
H35A H 0.5598 0.0203 -0.0975 0.054 Uiso 1 1 calc R . .
C36 C 0.7732(3) 0.16140(19) 0.04644(17) 0.0363(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C36 1.826(3) . ?
P1 C19 1.830(3) . ?
P1 C13 1.834(3) . ?
P2 C7 1.835(3) . ?
P2 C25 1.837(2) . ?
P2 C1 1.838(3) . ?
N1 C36 1.327(3) . ?
N1 C35 1.365(3) . ?
N2 C34 1.374(3) . ?
N2 C36 1.382(3) . ?
N2 C30 1.429(3) . ?
N3 C26 1.383(3) . ?
N3 C25 1.388(3) . ?
N3 C28 1.418(3) . ?
N4 C25 1.314(3) . ?
N4 C27 1.369(4) . ?
C1 C6 1.363(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.384(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.340(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(3) . ?
C7 C12 1.392(4) . ?
C8 C9 1.385(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.368(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.368(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.384(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.377(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.365(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.369(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(4) . ?
C19 C24 1.396(4) . ?
C20 C21 1.378(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.359(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.380(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C26 C27 1.333(4) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C29 1.324(3) . ?
C28 C33 1.372(3) . ?
C29 C30 1.326(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.373(3) . ?
C31 C32 1.386(4) . ?
C31 H31A 0.9300 . ?
C32 C33 1.373(4) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.354(3) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?

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
C36 P1 C19 103.62(12) . . ?
C36 P1 C13 99.23(11) . . ?
C19 P1 C13 101.29(11) . . ?
C7 P2 C25 101.67(11) . . ?
C7 P2 C1 100.53(11) . . ?
C25 P2 C1 101.08(11) . . ?
C36 N1 C35 106.7(2) . . ?
C34 N2 C36 107.55(19) . . ?
C34 N2 C30 123.9(2) . . ?
C36 N2 C30 128.5(2) . . ?
C26 N3 C25 106.0(2) . . ?
C26 N3 C28 125.5(2) . . ?
C25 N3 C28 128.45(19) . . ?
C25 N4 C27 105.7(2) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 P2 114.9(2) . . ?
C2 C1 P2 126.8(2) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 118.8(4) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 121.2(4) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C12 118.1(2) . . ?
C8 C7 P2 116.88(19) . . ?
C12 C7 P2 124.98(18) . . ?
C7 C8 C9 121.2(2) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 120.4(2) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 P1 123.8(2) . . ?
C14 C13 P1 117.9(2) . . ?
C15 C14 C13 120.7(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C20 C19 C24 118.3(3) . . ?
C20 C19 P1 126.0(2) . . ?
C24 C19 P1 115.7(2) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 121.0(4) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22A 120.1 . . ?
C23 C22 H22A 120.1 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
N4 C25 N3 110.5(2) . . ?
N4 C25 P2 123.82(19) . . ?
N3 C25 P2 125.44(17) . . ?
C27 C26 N3 106.2(2) . . ?
C27 C26 H26A 126.9 . . ?
N3 C26 H26A 126.9 . . ?
C26 C27 N4 111.5(2) . . ?
C26 C27 H27A 124.2 . . ?
N4 C27 H27A 124.2 . . ?
C29 C28 C33 123.1(2) . . ?
C29 C28 N3 114.9(2) . . ?
C33 C28 N3 122.0(2) . . ?
C28 C29 C30 117.7(2) . . ?
C28 C29 H29A 121.1 . . ?
C30 C29 H29A 121.1 . . ?
C29 C30 C31 124.1(2) . . ?
C29 C30 N2 114.7(2) . . ?
C31 C30 N2 121.2(2) . . ?
C30 C31 C32 117.1(2) . . ?
C30 C31 H31A 121.5 . . ?
C32 C31 H31A 121.5 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C28 C33 C32 118.4(2) . . ?
C28 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
C35 C34 N2 105.8(2) . . ?
C35 C34 H34A 127.1 . . ?
N2 C34 H34A 127.1 . . ?
C34 C35 N1 110.6(2) . . ?
C34 C35 H35A 124.7 . . ?
N1 C35 H35A 124.7 . . ?
N1 C36 N2 109.3(2) . . ?
N1 C36 P1 126.04(19) . . ?
N2 C36 P1 123.65(18) . . ?

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
C7 P2 C1 C6 -118.6(2) . . . . ?
C25 P2 C1 C6 137.2(2) . . . . ?
C7 P2 C1 C2 57.6(3) . . . . ?
C25 P2 C1 C2 -46.6(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
P2 C1 C2 C3 -176.3(2) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
P2 C1 C6 C5 175.6(3) . . . . ?
C4 C5 C6 C1 1.2(6) . . . . ?
C25 P2 C7 C8 -149.78(19) . . . . ?
C1 P2 C7 C8 106.5(2) . . . . ?
C25 P2 C7 C12 30.8(2) . . . . ?
C1 P2 C7 C12 -73.0(2) . . . . ?
C12 C7 C8 C9 1.0(4) . . . . ?
P2 C7 C8 C9 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
P2 C7 C12 C11 178.6(2) . . . . ?
C36 P1 C13 C18 62.3(2) . . . . ?
C19 P1 C13 C18 -43.7(3) . . . . ?
C36 P1 C13 C14 -117.3(2) . . . . ?
C19 P1 C13 C14 136.7(2) . . . . ?
C18 C13 C14 C15 -0.5(4) . . . . ?
P1 C13 C14 C15 179.2(2) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 1.9(5) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
P1 C13 C18 C17 -178.9(2) . . . . ?
C36 P1 C19 C20 -3.0(3) . . . . ?
C13 P1 C19 C20 99.5(3) . . . . ?
C36 P1 C19 C24 174.6(2) . . . . ?
C13 P1 C19 C24 -82.9(2) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
P1 C19 C20 C21 177.3(2) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C23 0.1(6) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C22 C23 C24 C19 1.3(5) . . . . ?
C20 C19 C24 C23 -0.6(4) . . . . ?
P1 C19 C24 C23 -178.5(2) . . . . ?
C27 N4 C25 N3 -1.1(3) . . . . ?
C27 N4 C25 P2 -176.1(2) . . . . ?
C26 N3 C25 N4 1.4(3) . . . . ?
C28 N3 C25 N4 -177.8(2) . . . . ?
C26 N3 C25 P2 176.2(2) . . . . ?
C28 N3 C25 P2 -3.0(4) . . . . ?
C7 P2 C25 N4 -115.9(2) . . . . ?
C1 P2 C25 N4 -12.5(3) . . . . ?
C7 P2 C25 N3 70.0(2) . . . . ?
C1 P2 C25 N3 173.3(2) . . . . ?
C25 N3 C26 C27 -1.1(3) . . . . ?
C28 N3 C26 C27 178.2(3) . . . . ?
N3 C26 C27 N4 0.4(4) . . . . ?
C25 N4 C27 C26 0.4(4) . . . . ?
C26 N3 C28 C29 -175.3(2) . . . . ?
C25 N3 C28 C29 3.8(4) . . . . ?
C26 N3 C28 C33 4.6(4) . . . . ?
C25 N3 C28 C33 -176.3(2) . . . . ?
C33 C28 C29 C30 1.9(4) . . . . ?
N3 C28 C29 C30 -178.3(2) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C28 C29 C30 N2 -177.4(2) . . . . ?
C34 N2 C30 C29 47.9(3) . . . . ?
C36 N2 C30 C29 -132.6(2) . . . . ?
C34 N2 C30 C31 -129.8(3) . . . . ?
C36 N2 C30 C31 49.7(4) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
N2 C30 C31 C32 176.1(2) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C29 C28 C33 C32 -2.8(4) . . . . ?
N3 C28 C33 C32 177.5(2) . . . . ?
C31 C32 C33 C28 1.4(4) . . . . ?
C36 N2 C34 C35 -0.6(3) . . . . ?
C30 N2 C34 C35 179.0(2) . . . . ?
N2 C34 C35 N1 0.6(3) . . . . ?
C36 N1 C35 C34 -0.4(3) . . . . ?
C35 N1 C36 N2 0.0(3) . . . . ?
C35 N1 C36 P1 168.95(19) . . . . ?
C34 N2 C36 N1 0.3(3) . . . . ?
C30 N2 C36 N1 -179.2(2) . . . . ?
C34 N2 C36 P1 -168.90(18) . . . . ?
C30 N2 C36 P1 11.5(3) . . . . ?
C19 P1 C36 N1 92.8(2) . . . . ?
C13 P1 C36 N1 -11.3(2) . . . . ?
C19 P1 C36 N2 -99.8(2) . . . . ?
C13 P1 C36 N2 156.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.048


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 0.500 0.000 0.500 223 45 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1036474'
_audit_update_record             
;
2014-11-27 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'1,3-Bis(1-methyl-2-diphenylphosphino-3-methylimidazolium)benzene triflate '
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 F6 N4 O6 P2 S2'
_chemical_formula_weight         906.77

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.0858(11)
_cell_length_b                   14.4866(11)
_cell_length_c                   15.7112(12)
_cell_angle_alpha                67.615(2)
_cell_angle_beta                 78.550(2)
_cell_angle_gamma                62.440(2)
_cell_volume                     2627.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29139
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9184
_reflns_number_gt                6976
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0996P)²+1.9499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9184
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1903
_refine_ls_wR_factor_gt          0.1803
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_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 0.56238(6) 0.01508(6) 0.10802(5) 0.0291(2) Uani 1 1 d . . .
P2 P 1.07601(6) -0.36760(7) -0.12546(5) 0.0370(2) Uani 1 1 d . . .
N1 N 0.7116(2) -0.0076(2) 0.22733(18) 0.0358(6) Uani 1 1 d . . .
N2 N 0.78378(18) -0.0941(2) 0.12961(16) 0.0283(5) Uani 1 1 d . . .
N3 N 0.94748(19) -0.1428(2) -0.16211(17) 0.0308(5) Uani 1 1 d . . .
N4 N 1.0618(2) -0.1653(2) -0.27445(17) 0.0336(6) Uani 1 1 d . . .
C1 C 0.4785(2) 0.1479(3) 0.1247(2) 0.0331(7) Uani 1 1 d . . .
C2 C 0.4905(3) 0.2404(3) 0.0611(3) 0.0446(8) Uani 1 1 d . . .
H2A H 0.5452 0.2318 0.0145 0.053 Uiso 1 1 calc R . .
C3 C 0.4234(3) 0.3441(3) 0.0654(3) 0.0621(11) Uani 1 1 d . . .
H3A H 0.4318 0.4067 0.0217 0.075 Uiso 1 1 calc R . .
C4 C 0.3440(3) 0.3574(3) 0.1329(4) 0.0636(12) Uani 1 1 d . . .
H4A H 0.2983 0.4291 0.1359 0.076 Uiso 1 1 calc R . .
C5 C 0.3305(3) 0.2672(3) 0.1960(3) 0.0547(10) Uani 1 1 d . . .
H5A H 0.2750 0.2770 0.2419 0.066 Uiso 1 1 calc R . .
C6 C 0.3974(2) 0.1626(3) 0.1928(2) 0.0401(7) Uani 1 1 d . . .
H6A H 0.3884 0.1005 0.2369 0.048 Uiso 1 1 calc R . .
C7 C 0.5038(2) -0.0759(2) 0.1877(2) 0.0324(7) Uani 1 1 d . . .
C8 C 0.4194(3) -0.0744(3) 0.1538(3) 0.0428(8) Uani 1 1 d . . .
H8A H 0.3951 -0.0268 0.0935 0.051 Uiso 1 1 calc R . .
C9 C 0.3702(3) -0.1426(3) 0.2078(3) 0.0532(10) Uani 1 1 d . . .
H9A H 0.3119 -0.1408 0.1844 0.064 Uiso 1 1 calc R . .
C10 C 0.4052(3) -0.2119(3) 0.2941(3) 0.0572(10) Uani 1 1 d . . .
H10A H 0.3717 -0.2586 0.3307 0.069 Uiso 1 1 calc R . .
C11 C 0.4890(3) -0.2140(3) 0.3281(3) 0.0540(10) Uani 1 1 d . . .
H11A H 0.5135 -0.2628 0.3881 0.065 Uiso 1 1 calc R . .
C12 C 0.5383(3) -0.1460(3) 0.2762(2) 0.0415(8) Uani 1 1 d . . .
H12A H 0.5954 -0.1471 0.3008 0.050 Uiso 1 1 calc R . .
C13 C 1.0188(2) -0.4194(2) -0.1811(2) 0.0364(7) Uani 1 1 d . . .
C14 C 0.9802(3) -0.3688(3) -0.2707(2) 0.0387(7) Uani 1 1 d . . .
H14A H 0.9844 -0.3019 -0.3092 0.046 Uiso 1 1 calc R . .
C15 C 0.9360(3) -0.4165(3) -0.3029(3) 0.0474(8) Uani 1 1 d . . .
H15A H 0.9091 -0.3815 -0.3634 0.057 Uiso 1 1 calc R . .
C16 C 0.9305(3) -0.5139(3) -0.2483(3) 0.0540(10) Uani 1 1 d . . .
H16A H 0.9007 -0.5465 -0.2713 0.065 Uiso 1 1 calc R . .
C17 C 0.9684(3) -0.5646(3) -0.1594(3) 0.0586(10) Uani 1 1 d . . .
H17A H 0.9648 -0.6321 -0.1218 0.070 Uiso 1 1 calc R . .
C18 C 1.0107(3) -0.5181(3) -0.1259(3) 0.0475(9) Uani 1 1 d . . .
H18A H 1.0350 -0.5527 -0.0646 0.057 Uiso 1 1 calc R . .
C19 C 1.2176(3) -0.4183(3) -0.1612(2) 0.0442(8) Uani 1 1 d . . .
C20 C 1.2657(3) -0.4997(4) -0.2002(3) 0.0623(11) Uani 1 1 d . . .
H20A H 1.2247 -0.5294 -0.2131 0.075 Uiso 1 1 calc R . .
C21 C 1.3759(4) -0.5389(5) -0.2209(4) 0.0945(19) Uani 1 1 d . . .
H21A H 1.4102 -0.5979 -0.2451 0.113 Uiso 1 1 calc R . .
C22 C 1.4343(4) -0.4934(6) -0.2066(4) 0.101(2) Uani 1 1 d . . .
H22A H 1.5081 -0.5177 -0.2243 0.121 Uiso 1 1 calc R . .
C23 C 1.3863(4) -0.4116(6) -0.1663(4) 0.0889(17) Uani 1 1 d . . .
H23A H 1.4273 -0.3807 -0.1554 0.107 Uiso 1 1 calc R . .
C24 C 1.2786(3) -0.3752(4) -0.1422(3) 0.0621(11) Uani 1 1 d . . .
H24A H 1.2460 -0.3209 -0.1128 0.075 Uiso 1 1 calc R . .
C25 C 0.7981(2) -0.1385(2) 0.05801(19) 0.0275(6) Uani 1 1 d . . .
C26 C 0.7465(2) -0.2033(2) 0.0661(2) 0.0304(6) Uani 1 1 d . . .
H26A H 0.7020 -0.2179 0.1186 0.036 Uiso 1 1 calc R . .
C27 C 0.7601(2) -0.2463(2) -0.0023(2) 0.0340(7) Uani 1 1 d . . .
H27A H 0.7239 -0.2894 0.0021 0.041 Uiso 1 1 calc R . .
C28 C 0.8271(2) -0.2261(2) -0.0779(2) 0.0329(7) Uani 1 1 d . . .
H28A H 0.8367 -0.2548 -0.1257 0.039 Uiso 1 1 calc R . .
C29 C 0.8795(2) -0.1640(2) -0.0826(2) 0.0292(6) Uani 1 1 d . . .
C30 C 0.8657(2) -0.1187(2) -0.0155(2) 0.0290(6) Uani 1 1 d . . .
H30A H 0.9017 -0.0754 -0.0200 0.035 Uiso 1 1 calc R . .
C31 C 0.6883(2) -0.0327(2) 0.16238(19) 0.0300(6) Uani 1 1 d . . .
C32 C 0.8659(2) -0.1050(3) 0.1729(2) 0.0380(7) Uani 1 1 d . . .
H32A H 0.9405 -0.1429 0.1616 0.046 Uiso 1 1 calc R . .
C33 C 0.8212(3) -0.0525(3) 0.2332(2) 0.0421(8) Uani 1 1 d . . .
H33A H 0.8583 -0.0466 0.2738 0.051 Uiso 1 1 calc R . .
C34 C 0.6353(3) 0.0563(4) 0.2846(3) 0.0558(10) Uani 1 1 d . . .
H34A H 0.5620 0.0793 0.2687 0.084 Uiso 1 1 calc R . .
H34B H 0.6466 0.1218 0.2737 0.084 Uiso 1 1 calc R . .
H34C H 0.6463 0.0106 0.3497 0.084 Uiso 1 1 calc R . .
C35 C 1.0263(2) -0.2211(3) -0.1947(2) 0.0309(6) Uani 1 1 d . . .
C36 C 1.0071(3) -0.0541(3) -0.2897(2) 0.0412(8) Uani 1 1 d . . .
H36A H 1.0172 0.0027 -0.3407 0.049 Uiso 1 1 calc R . .
C37 C 0.9362(3) -0.0401(3) -0.2190(2) 0.0400(7) Uani 1 1 d . . .
H37A H 0.8877 0.0281 -0.2105 0.048 Uiso 1 1 calc R . .
C38 C 1.1441(3) -0.2118(3) -0.3388(2) 0.0403(7) Uani 1 1 d . . .
H38A H 1.1730 -0.2926 -0.3146 0.060 Uiso 1 1 calc R . .
H38B H 1.2020 -0.1895 -0.3463 0.060 Uiso 1 1 calc R . .
H38C H 1.1123 -0.1846 -0.3986 0.060 Uiso 1 1 calc R . .
S1 S 0.15319(7) 0.09287(8) 0.48562(6) 0.0453(2) Uani 1 1 d . . .
S2 S 0.82425(7) 0.18126(7) -0.03563(7) 0.0474(3) Uani 1 1 d . . .
O1 O 0.0481(2) 0.1268(3) 0.4602(2) 0.0813(10) Uani 1 1 d . . .
O2 O 0.1809(2) 0.0154(2) 0.57593(16) 0.0571(7) Uani 1 1 d . . .
O3 O 0.1870(3) 0.1795(3) 0.4612(2) 0.0838(10) Uani 1 1 d . . .
O4 O 0.8870(3) 0.1338(3) -0.1045(3) 0.0887(11) Uani 1 1 d . . .
O5 O 0.8817(3) 0.2084(3) 0.0088(4) 0.1196(17) Uani 1 1 d . . .
O6 O 0.7580(2) 0.1316(2) 0.0181(3) 0.0871(11) Uani 1 1 d . . .
C01 C 0.2341(4) 0.0182(4) 0.4112(3) 0.0633(11) Uani 1 1 d . . .
C02 C 0.7278(3) 0.3161(3) -0.1022(3) 0.0511(9) Uani 1 1 d . . .
F1 F 0.3383(2) -0.0158(4) 0.4204(2) 0.1143(12) Uani 1 1 d . . .
F2 F 0.2201(3) -0.0722(3) 0.4277(2) 0.1056(11) Uani 1 1 d . . .
F3 F 0.2128(3) 0.0782(3) 0.32289(16) 0.0933(10) Uani 1 1 d . . .
F4 F 0.7717(3) 0.3770(3) -0.1628(3) 0.1176(13) Uani 1 1 d . . .
F5 F 0.6666(3) 0.3067(2) -0.1493(2) 0.1011(11) Uani 1 1 d . . .
F6 F 0.66071(19) 0.37212(19) -0.04908(19) 0.0700(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.824(3) . ?
P1 C1 1.824(3) . ?
P1 C31 1.836(3) . ?
P2 C13 1.821(4) . ?
P2 C19 1.829(3) . ?
P2 C35 1.829(3) . ?
N1 C31 1.344(4) . ?
N1 C33 1.377(4) . ?
N1 C34 1.467(4) . ?
N2 C31 1.353(4) . ?
N2 C32 1.374(4) . ?
N2 C25 1.436(4) . ?
N3 C35 1.354(4) . ?
N3 C37 1.365(4) . ?
N3 C29 1.440(4) . ?
N4 C35 1.352(4) . ?
N4 C36 1.370(4) . ?
N4 C38 1.467(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.399(4) . ?
C2 C3 1.375(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.377(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.376(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.380(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.384(4) . ?
C7 C12 1.392(5) . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.365(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.372(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(5) . ?
C13 C18 1.406(5) . ?
C14 C15 1.382(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.360(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.369(6) . ?
C19 C24 1.398(6) . ?
C20 C21 1.401(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.360(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.386(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(6) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.374(4) . ?
C25 C26 1.389(4) . ?
C26 C27 1.378(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30A 0.9500 . ?
C32 C33 1.320(5) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.347(5) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
S1 O1 1.415(3) . ?
S1 O2 1.424(3) . ?
S1 O3 1.436(3) . ?
S1 C01 1.769(5) . ?
S2 O6 1.396(3) . ?
S2 O5 1.423(4) . ?
S2 O4 1.432(3) . ?
S2 C02 1.819(4) . ?
C01 F3 1.333(5) . ?
C01 F1 1.333(5) . ?
C01 F2 1.335(5) . ?
C02 F4 1.303(5) . ?
C02 F6 1.320(5) . ?
C02 F5 1.322(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 P1 C1 103.89(14) . . ?
C7 P1 C31 103.09(14) . . ?
C1 P1 C31 103.77(13) . . ?
C13 P2 C19 104.54(16) . . ?
C13 P2 C35 102.53(14) . . ?
C19 P2 C35 101.21(15) . . ?
C31 N1 C33 109.1(3) . . ?
C31 N1 C34 127.0(3) . . ?
C33 N1 C34 123.9(3) . . ?
C31 N2 C32 109.9(2) . . ?
C31 N2 C25 125.4(2) . . ?
C32 N2 C25 124.6(2) . . ?
C35 N3 C37 110.4(2) . . ?
C35 N3 C29 125.0(2) . . ?
C37 N3 C29 124.5(2) . . ?
C35 N4 C36 109.8(3) . . ?
C35 N4 C38 127.3(3) . . ?
C36 N4 C38 122.9(3) . . ?
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 117.6(2) . . ?
C6 C1 P1 123.3(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 P1 115.1(2) . . ?
C12 C7 P1 125.7(2) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12A 120.2 . . ?
C7 C12 H12A 120.2 . . ?
C14 C13 C18 118.5(3) . . ?
C14 C13 P2 126.4(2) . . ?
C18 C13 P2 115.1(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C20 C19 C24 119.9(4) . . ?
C20 C19 P2 122.6(3) . . ?
C24 C19 P2 117.5(3) . . ?
C19 C20 C21 119.4(5) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C30 C25 C26 121.7(3) . . ?
C30 C25 N2 118.8(3) . . ?
C26 C25 N2 119.5(2) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C30 122.0(3) . . ?
C28 C29 N3 118.4(3) . . ?
C30 C29 N3 119.5(3) . . ?
C25 C30 C29 117.7(3) . . ?
C25 C30 H30A 121.2 . . ?
C29 C30 H30A 121.2 . . ?
N1 C31 N2 105.8(2) . . ?
N1 C31 P1 132.2(2) . . ?
N2 C31 P1 121.4(2) . . ?
C33 C32 N2 106.8(3) . . ?
C33 C32 H32A 126.6 . . ?
N2 C32 H32A 126.6 . . ?
C32 C33 N1 108.4(3) . . ?
C32 C33 H33A 125.8 . . ?
N1 C33 H33A 125.8 . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 N3 105.5(3) . . ?
N4 C35 P2 132.7(2) . . ?
N3 C35 P2 121.2(2) . . ?
C37 C36 N4 107.5(3) . . ?
C37 C36 H36A 126.3 . . ?
N4 C36 H36A 126.3 . . ?
C36 C37 N3 106.8(3) . . ?
C36 C37 H37A 126.6 . . ?
N3 C37 H37A 126.6 . . ?
N4 C38 H38A 109.5 . . ?
N4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 S1 O2 114.9(2) . . ?
O1 S1 O3 115.4(2) . . ?
O2 S1 O3 114.34(18) . . ?
O1 S1 C01 102.8(2) . . ?
O2 S1 C01 104.7(2) . . ?
O3 S1 C01 102.3(2) . . ?
O6 S2 O5 118.5(3) . . ?
O6 S2 O4 114.1(2) . . ?
O5 S2 O4 113.2(3) . . ?
O6 S2 C02 102.11(18) . . ?
O5 S2 C02 102.7(2) . . ?
O4 S2 C02 103.4(2) . . ?
F3 C01 F1 106.9(3) . . ?
F3 C01 F2 106.9(4) . . ?
F1 C01 F2 106.4(4) . . ?
F3 C01 S1 112.1(4) . . ?
F1 C01 S1 112.3(3) . . ?
F2 C01 S1 111.8(3) . . ?
F4 C02 F6 108.6(3) . . ?
F4 C02 F5 105.8(4) . . ?
F6 C02 F5 105.0(3) . . ?
F4 C02 S2 113.7(3) . . ?
F6 C02 S2 112.0(3) . . ?
F5 C02 S2 111.1(3) . . ?

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
C7 P1 C1 C2 -168.3(3) . . . . ?
C31 P1 C1 C2 84.2(3) . . . . ?
C7 P1 C1 C6 6.0(3) . . . . ?
C31 P1 C1 C6 -101.5(3) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
P1 C1 C2 C3 174.5(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
P1 C1 C6 C5 -173.9(3) . . . . ?
C1 P1 C7 C8 85.7(3) . . . . ?
C31 P1 C7 C8 -166.3(2) . . . . ?
C1 P1 C7 C12 -95.8(3) . . . . ?
C31 P1 C7 C12 12.2(3) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
P1 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C8 C7 C12 C11 1.0(5) . . . . ?
P1 C7 C12 C11 -177.4(3) . . . . ?
C19 P2 C13 C14 -85.7(3) . . . . ?
C35 P2 C13 C14 19.6(3) . . . . ?
C19 P2 C13 C18 96.4(3) . . . . ?
C35 P2 C13 C18 -158.3(2) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
P2 C13 C14 C15 -178.1(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 0.8(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C13 -1.3(6) . . . . ?
C14 C13 C18 C17 1.4(5) . . . . ?
P2 C13 C18 C17 179.4(3) . . . . ?
C13 P2 C19 C20 -14.8(4) . . . . ?
C35 P2 C19 C20 -121.1(3) . . . . ?
C13 P2 C19 C24 168.9(3) . . . . ?
C35 P2 C19 C24 62.7(3) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
P2 C19 C20 C21 -176.3(4) . . . . ?
C19 C20 C21 C22 -3.1(8) . . . . ?
C20 C21 C22 C23 3.7(9) . . . . ?
C21 C22 C23 C24 -1.1(9) . . . . ?
C22 C23 C24 C19 -2.1(7) . . . . ?
C20 C19 C24 C23 2.7(6) . . . . ?
P2 C19 C24 C23 179.0(4) . . . . ?
C31 N2 C25 C30 127.9(3) . . . . ?
C32 N2 C25 C30 -49.8(4) . . . . ?
C31 N2 C25 C26 -54.2(4) . . . . ?
C32 N2 C25 C26 128.1(3) . . . . ?
C30 C25 C26 C27 -2.1(4) . . . . ?
N2 C25 C26 C27 -179.9(3) . . . . ?
C25 C26 C27 C28 1.3(4) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -1.5(4) . . . . ?
C27 C28 C29 N3 -179.2(3) . . . . ?
C35 N3 C29 C28 -51.8(4) . . . . ?
C37 N3 C29 C28 123.1(3) . . . . ?
C35 N3 C29 C30 130.4(3) . . . . ?
C37 N3 C29 C30 -54.6(4) . . . . ?
C26 C25 C30 C29 1.1(4) . . . . ?
N2 C25 C30 C29 178.9(2) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
N3 C29 C30 C25 178.4(2) . . . . ?
C33 N1 C31 N2 0.8(3) . . . . ?
C34 N1 C31 N2 -178.8(3) . . . . ?
C33 N1 C31 P1 -170.2(3) . . . . ?
C34 N1 C31 P1 10.2(5) . . . . ?
C32 N2 C31 N1 -1.3(3) . . . . ?
C25 N2 C31 N1 -179.3(3) . . . . ?
C32 N2 C31 P1 170.9(2) . . . . ?
C25 N2 C31 P1 -7.1(4) . . . . ?
C7 P1 C31 N1 -85.5(3) . . . . ?
C1 P1 C31 N1 22.6(3) . . . . ?
C7 P1 C31 N2 104.6(3) . . . . ?
C1 P1 C31 N2 -147.3(2) . . . . ?
C31 N2 C32 C33 1.2(4) . . . . ?
C25 N2 C32 C33 179.3(3) . . . . ?
N2 C32 C33 N1 -0.7(4) . . . . ?
C31 N1 C33 C32 0.0(4) . . . . ?
C34 N1 C33 C32 179.6(3) . . . . ?
C36 N4 C35 N3 1.2(3) . . . . ?
C38 N4 C35 N3 -177.3(3) . . . . ?
C36 N4 C35 P2 -169.3(3) . . . . ?
C38 N4 C35 P2 12.2(5) . . . . ?
C37 N3 C35 N4 -1.8(3) . . . . ?
C29 N3 C35 N4 173.8(2) . . . . ?
C37 N3 C35 P2 170.1(2) . . . . ?
C29 N3 C35 P2 -14.3(4) . . . . ?
C13 P2 C35 N4 -84.3(3) . . . . ?
C19 P2 C35 N4 23.5(3) . . . . ?
C13 P2 C35 N3 106.3(2) . . . . ?
C19 P2 C35 N3 -145.8(2) . . . . ?
C35 N4 C36 C37 -0.3(4) . . . . ?
C38 N4 C36 C37 178.3(3) . . . . ?
N4 C36 C37 N3 -0.8(4) . . . . ?
C35 N3 C37 C36 1.6(4) . . . . ?
C29 N3 C37 C36 -174.0(3) . . . . ?
O1 S1 C01 F3 55.7(4) . . . . ?
O2 S1 C01 F3 176.1(3) . . . . ?
O3 S1 C01 F3 -64.3(3) . . . . ?
O1 S1 C01 F1 176.1(3) . . . . ?
O2 S1 C01 F1 -63.5(4) . . . . ?
O3 S1 C01 F1 56.1(4) . . . . ?
O1 S1 C01 F2 -64.4(4) . . . . ?
O2 S1 C01 F2 56.1(4) . . . . ?
O3 S1 C01 F2 175.6(3) . . . . ?
O6 S2 C02 F4 -176.3(4) . . . . ?
O5 S2 C02 F4 60.5(4) . . . . ?
O4 S2 C02 F4 -57.5(4) . . . . ?
O6 S2 C02 F6 60.1(3) . . . . ?
O5 S2 C02 F6 -63.1(4) . . . . ?
O4 S2 C02 F6 178.9(3) . . . . ?
O6 S2 C02 F5 -57.0(4) . . . . ?
O5 S2 C02 F5 179.8(4) . . . . ?
O4 S2 C02 F5 61.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.068


# SQUEEZE RESULTS (APPEND TO CIF)
# 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 -0.111 0.493 0.500 755 195 ' '
_platon_squeeze_details          
;
;


####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1412745'
_audit_update_record             
;
2015-07-14 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H33 Cl2 I N4 P2'
_chemical_formula_weight         805.42

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'
I I -0.4742 1.8119 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.5438(7)
_cell_length_b                   39.836(3)
_cell_length_c                   10.6814(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.464(3)
_cell_angle_gamma                90.00
_cell_volume                     3635.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8199
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42503
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6421
_reflns_number_gt                4203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_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)+(0.0389P)²+6.3730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6421
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 1.51826(19) 0.11116(4) 0.42006(16) 0.0252(4) Uani 1 1 d . . .
P1 P 1.69302(18) 0.17136(4) -0.05409(16) 0.0241(4) Uani 1 1 d . . .
N1 N 1.8169(6) 0.10752(13) 0.6504(5) 0.0302(13) Uani 1 1 d . . .
N2 N 1.7857(5) 0.15242(13) 0.5172(5) 0.0247(12) Uani 1 1 d . . .
N3 N 1.8014(5) 0.22245(12) 0.1518(5) 0.0216(11) Uani 1 1 d . . .
N4 N 1.8906(6) 0.22367(13) -0.0090(5) 0.0279(12) Uani 1 1 d . . .
C1 C 1.8121(7) 0.13528(16) 0.0204(6) 0.0244(14) Uani 1 1 d . . .
C2 C 1.9553(7) 0.13802(17) 0.1393(6) 0.0295(15) Uani 1 1 d . . .
H2A H 1.9886 0.1590 0.1855 0.035 Uiso 1 1 calc R . .
C3 C 2.0482(8) 0.10968(19) 0.1892(7) 0.0402(18) Uani 1 1 d . . .
H3A H 2.1456 0.1112 0.2706 0.048 Uiso 1 1 calc R . .
C4 C 2.0008(9) 0.0794(2) 0.1221(8) 0.049(2) Uani 1 1 d . . .
H4A H 2.0656 0.0602 0.1578 0.058 Uiso 1 1 calc R . .
C5 C 1.8590(9) 0.07649(18) 0.0023(8) 0.0432(19) Uani 1 1 d . . .
H5A H 1.8274 0.0555 -0.0442 0.052 Uiso 1 1 calc R . .
C6 C 1.7647(8) 0.10446(17) -0.0481(7) 0.0337(16) Uani 1 1 d . . .
H6A H 1.6674 0.1027 -0.1295 0.040 Uiso 1 1 calc R . .
C7 C 1.5106(7) 0.16993(15) -0.0447(6) 0.0225(14) Uani 1 1 d . . .
C8 C 1.4034(7) 0.19525(17) -0.1131(6) 0.0311(15) Uani 1 1 d . . .
H8A H 1.4230 0.2109 -0.1705 0.037 Uiso 1 1 calc R . .
C9 C 1.2677(7) 0.19741(19) -0.0967(6) 0.0374(16) Uani 1 1 d . . .
H9A H 1.1947 0.2149 -0.1420 0.045 Uiso 1 1 calc R . .
C10 C 1.2379(8) 0.17457(19) -0.0155(7) 0.0398(17) Uani 1 1 d . . .
H10A H 1.1456 0.1765 -0.0031 0.048 Uiso 1 1 calc R . .
C11 C 1.3414(8) 0.14881(18) 0.0481(7) 0.0377(17) Uani 1 1 d . . .
H11A H 1.3184 0.1326 0.1015 0.045 Uiso 1 1 calc R . .
C12 C 1.4789(7) 0.14629(16) 0.0350(6) 0.0300(15) Uani 1 1 d . . .
H12A H 1.5507 0.1286 0.0798 0.036 Uiso 1 1 calc R . .
C13 C 1.5652(7) 0.07960(16) 0.3190(6) 0.0290(15) Uani 1 1 d . . .
C14 C 1.4406(8) 0.06454(17) 0.2088(7) 0.0406(18) Uani 1 1 d . . .
H14A H 1.3369 0.0692 0.1946 0.049 Uiso 1 1 calc R . .
C15 C 1.4643(9) 0.04308(18) 0.1200(7) 0.047(2) Uani 1 1 d . . .
H15A H 1.3773 0.0330 0.0446 0.057 Uiso 1 1 calc R . .
C16 C 1.6150(10) 0.03596(19) 0.1399(8) 0.050(2) Uani 1 1 d . . .
H16A H 1.6316 0.0210 0.0786 0.059 Uiso 1 1 calc R . .
C17 C 1.7383(9) 0.0505(2) 0.2472(7) 0.047(2) Uani 1 1 d . . .
H17A H 1.8416 0.0456 0.2610 0.056 Uiso 1 1 calc R . .
C18 C 1.7158(8) 0.07256(17) 0.3373(7) 0.0369(17) Uani 1 1 d . . .
H18A H 1.8032 0.0828 0.4115 0.044 Uiso 1 1 calc R . .
C19 C 1.4724(7) 0.08608(16) 0.5394(6) 0.0274(15) Uani 1 1 d . . .
C20 C 1.3765(7) 0.10020(18) 0.5915(7) 0.0347(16) Uani 1 1 d . . .
H20A H 1.3345 0.1220 0.5614 0.042 Uiso 1 1 calc R . .
C21 C 1.3405(9) 0.0831(2) 0.6868(8) 0.050(2) Uani 1 1 d . . .
H21A H 1.2775 0.0934 0.7241 0.060 Uiso 1 1 calc R . .
C22 C 1.3974(9) 0.0509(2) 0.7266(8) 0.057(2) Uani 1 1 d . . .
H22A H 1.3718 0.0389 0.7903 0.068 Uiso 1 1 calc R . .
C23 C 1.4913(9) 0.0363(2) 0.6742(8) 0.052(2) Uani 1 1 d . . .
H23A H 1.5307 0.0142 0.7029 0.062 Uiso 1 1 calc R . .
C24 C 1.5281(8) 0.05327(18) 0.5811(7) 0.0399(18) Uani 1 1 d . . .
H24A H 1.5916 0.0428 0.5446 0.048 Uiso 1 1 calc R . .
C25 C 1.7979(7) 0.20761(14) 0.0339(5) 0.0225(14) Uani 1 1 d . . .
C26 C 1.9545(7) 0.24928(16) 0.0827(6) 0.0298(16) Uani 1 1 d . . .
H26A H 2.0258 0.2653 0.0783 0.036 Uiso 1 1 calc R . .
C27 C 1.9015(7) 0.24869(15) 0.1825(6) 0.0251(14) Uani 1 1 d . . .
H27A H 1.9296 0.2638 0.2588 0.030 Uiso 1 1 calc R . .
C28 C 1.7229(7) 0.21187(14) 0.2334(5) 0.0207(13) Uani 1 1 d . . .
C29 C 1.5815(7) 0.22734(15) 0.2089(6) 0.0242(14) Uani 1 1 d . . .
H29A H 1.5363 0.2442 0.1394 0.029 Uiso 1 1 calc R . .
C30 C 1.5102(7) 0.21695(16) 0.2906(6) 0.0277(15) Uani 1 1 d . . .
H30A H 1.4136 0.2268 0.2762 0.033 Uiso 1 1 calc R . .
C31 C 1.5754(7) 0.19295(15) 0.3908(6) 0.0253(14) Uani 1 1 d . . .
H31A H 1.5251 0.1866 0.4465 0.030 Uiso 1 1 calc R . .
C32 C 1.7136(7) 0.17781(15) 0.4117(6) 0.0219(14) Uani 1 1 d . . .
C33 C 1.7891(7) 0.18735(15) 0.3313(6) 0.0228(14) Uani 1 1 d . . .
H33A H 1.8844 0.1770 0.3445 0.027 Uiso 1 1 calc R . .
C34 C 1.9366(7) 0.15300(16) 0.6183(6) 0.0289(15) Uani 1 1 d . . .
H34A H 2.0143 0.1692 0.6293 0.035 Uiso 1 1 calc R . .
C35 C 1.9536(7) 0.12564(16) 0.7004(6) 0.0274(15) Uani 1 1 d . . .
H35A H 2.0469 0.1199 0.7810 0.033 Uiso 1 1 calc R . .
C36 C 1.7165(7) 0.12438(15) 0.5400(6) 0.0248(14) Uani 1 1 d . . .
C37 C 1.6612(7) 0.17536(16) -0.2302(6) 0.0292(15) Uani 1 1 d . . .
H37A H 1.7622 0.1761 -0.2334 0.044 Uiso 1 1 calc R . .
H37B H 1.6033 0.1961 -0.2701 0.044 Uiso 1 1 calc R . .
H37C H 1.6006 0.1561 -0.2844 0.044 Uiso 1 1 calc R . .
I1 I 1.23632(5) 0.198523(12) 0.47988(4) 0.03387(15) Uani 1 1 d . . .
C01 C 1.0357(10) -0.0281(2) 0.3181(9) 0.066(3) Uani 1 1 d . . .
H01A H 1.0995 -0.0487 0.3358 0.079 Uiso 1 1 calc R . .
H01B H 0.9536 -0.0322 0.3491 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.9477(3) -0.01949(7) 0.1405(3) 0.0871(8) Uani 1 1 d . . .
Cl2 Cl 1.1554(3) 0.00508(6) 0.4158(3) 0.0752(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C19 1.820(6) . ?
P2 C36 1.827(6) . ?
P2 C13 1.838(6) . ?
P1 C25 1.770(6) . ?
P1 C37 1.774(6) . ?
P1 C1 1.784(6) . ?
P1 C7 1.789(6) . ?
N1 C36 1.324(7) . ?
N1 C35 1.374(7) . ?
N2 C34 1.362(7) . ?
N2 C36 1.374(7) . ?
N2 C32 1.441(7) . ?
N3 C27 1.355(7) . ?
N3 C25 1.378(7) . ?
N3 C28 1.442(7) . ?
N4 C25 1.328(7) . ?
N4 C26 1.356(8) . ?
C1 C2 1.395(8) . ?
C1 C6 1.397(8) . ?
C2 C3 1.387(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.373(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(9) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.390(8) . ?
C7 C8 1.390(8) . ?
C8 C9 1.385(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.371(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.376(9) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.382(9) . ?
C13 C18 1.390(9) . ?
C14 C15 1.369(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.354(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.389(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.384(8) . ?
C19 C24 1.407(9) . ?
C20 C21 1.390(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.373(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 C27 1.369(8) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C33 1.363(8) . ?
C28 C29 1.398(8) . ?
C29 C30 1.387(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.361(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.375(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.398(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.363(8) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C01 Cl1 1.733(9) . ?
C01 Cl2 1.754(8) . ?
C01 H01A 0.9900 . ?
C01 H01B 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
C19 P2 C36 99.4(3) . . ?
C19 P2 C13 103.5(3) . . ?
C36 P2 C13 99.3(3) . . ?
C25 P1 C37 106.2(3) . . ?
C25 P1 C1 108.9(3) . . ?
C37 P1 C1 108.6(3) . . ?
C25 P1 C7 109.3(3) . . ?
C37 P1 C7 110.6(3) . . ?
C1 P1 C7 113.1(3) . . ?
C36 N1 C35 105.4(5) . . ?
C34 N2 C36 107.2(5) . . ?
C34 N2 C32 125.2(5) . . ?
C36 N2 C32 127.5(5) . . ?
C27 N3 C25 106.2(5) . . ?
C27 N3 C28 125.4(5) . . ?
C25 N3 C28 128.3(5) . . ?
C25 N4 C26 105.5(5) . . ?
C2 C1 C6 120.2(6) . . ?
C2 C1 P1 120.9(5) . . ?
C6 C1 P1 118.8(5) . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 120.8(7) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C1 120.1(6) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C12 C7 C8 120.3(6) . . ?
C12 C7 P1 122.6(5) . . ?
C8 C7 P1 117.0(5) . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.2(6) . . ?
C11 C12 H12A 120.4 . . ?
C7 C12 H12A 120.4 . . ?
C14 C13 C18 118.4(6) . . ?
C14 C13 P2 117.0(5) . . ?
C18 C13 P2 124.2(5) . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C16 120.2(7) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 119.5(7) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C13 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 118.4(6) . . ?
C20 C19 P2 117.8(5) . . ?
C24 C19 P2 123.8(5) . . ?
C19 C20 C21 121.2(7) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C22 C21 C20 119.2(7) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C24 C23 C22 120.4(8) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C19 120.4(7) . . ?
C23 C24 H24A 119.8 . . ?
C19 C24 H24A 119.8 . . ?
N4 C25 N3 111.1(5) . . ?
N4 C25 P1 121.1(4) . . ?
N3 C25 P1 127.8(4) . . ?
N4 C26 C27 110.3(5) . . ?
N4 C26 H26A 124.9 . . ?
C27 C26 H26A 124.9 . . ?
N3 C27 C26 106.9(5) . . ?
N3 C27 H27A 126.6 . . ?
C26 C27 H27A 126.6 . . ?
C33 C28 C29 122.6(5) . . ?
C33 C28 N3 119.0(5) . . ?
C29 C28 N3 118.4(5) . . ?
C30 C29 C28 117.0(6) . . ?
C30 C29 H29A 121.5 . . ?
C28 C29 H29A 121.5 . . ?
C31 C30 C29 121.6(6) . . ?
C31 C30 H30A 119.2 . . ?
C29 C30 H30A 119.2 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C33 120.0(6) . . ?
C31 C32 N2 121.6(5) . . ?
C33 C32 N2 118.3(5) . . ?
C28 C33 C32 118.5(5) . . ?
C28 C33 H33A 120.8 . . ?
C32 C33 H33A 120.8 . . ?
N2 C34 C35 106.1(5) . . ?
N2 C34 H34A 127.0 . . ?
C35 C34 H34A 127.0 . . ?
C34 C35 N1 110.5(5) . . ?
C34 C35 H35A 124.8 . . ?
N1 C35 H35A 124.8 . . ?
N1 C36 N2 110.8(5) . . ?
N1 C36 P2 126.2(5) . . ?
N2 C36 P2 122.7(4) . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl1 C01 Cl2 111.8(5) . . ?
Cl1 C01 H01A 109.2 . . ?
Cl2 C01 H01A 109.2 . . ?
Cl1 C01 H01B 109.2 . . ?
Cl2 C01 H01B 109.2 . . ?
H01A C01 H01B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 P1 C1 C2 6.7(6) . . . . ?
C37 P1 C1 C2 121.9(5) . . . . ?
C7 P1 C1 C2 -114.9(5) . . . . ?
C25 P1 C1 C6 -168.9(5) . . . . ?
C37 P1 C1 C6 -53.7(5) . . . . ?
C7 P1 C1 C6 69.4(5) . . . . ?
C6 C1 C2 C3 -0.8(9) . . . . ?
P1 C1 C2 C3 -176.4(5) . . . . ?
C1 C2 C3 C4 0.5(10) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C3 C4 C5 C6 -0.7(11) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C2 C1 C6 C5 0.4(9) . . . . ?
P1 C1 C6 C5 176.1(5) . . . . ?
C25 P1 C7 C12 -110.3(5) . . . . ?
C37 P1 C7 C12 133.1(5) . . . . ?
C1 P1 C7 C12 11.1(6) . . . . ?
C25 P1 C7 C8 65.2(5) . . . . ?
C37 P1 C7 C8 -51.4(5) . . . . ?
C1 P1 C7 C8 -173.4(4) . . . . ?
C12 C7 C8 C9 2.5(9) . . . . ?
P1 C7 C8 C9 -173.1(5) . . . . ?
C7 C8 C9 C10 -1.0(9) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
C9 C10 C11 C12 2.2(10) . . . . ?
C10 C11 C12 C7 -0.7(10) . . . . ?
C8 C7 C12 C11 -1.7(9) . . . . ?
P1 C7 C12 C11 173.6(5) . . . . ?
C19 P2 C13 C14 81.2(6) . . . . ?
C36 P2 C13 C14 -176.6(5) . . . . ?
C19 P2 C13 C18 -105.5(6) . . . . ?
C36 P2 C13 C18 -3.4(6) . . . . ?
C18 C13 C14 C15 0.3(10) . . . . ?
P2 C13 C14 C15 173.9(6) . . . . ?
C13 C14 C15 C16 0.3(11) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C15 C16 C17 C18 -0.2(12) . . . . ?
C16 C17 C18 C13 0.8(11) . . . . ?
C14 C13 C18 C17 -0.8(10) . . . . ?
P2 C13 C18 C17 -174.0(5) . . . . ?
C36 P2 C19 C20 102.4(5) . . . . ?
C13 P2 C19 C20 -155.5(5) . . . . ?
C36 P2 C19 C24 -77.8(6) . . . . ?
C13 P2 C19 C24 24.2(6) . . . . ?
C24 C19 C20 C21 2.5(9) . . . . ?
P2 C19 C20 C21 -177.8(5) . . . . ?
C19 C20 C21 C22 -2.2(11) . . . . ?
C20 C21 C22 C23 1.2(12) . . . . ?
C21 C22 C23 C24 -0.6(12) . . . . ?
C22 C23 C24 C19 0.9(11) . . . . ?
C20 C19 C24 C23 -1.8(10) . . . . ?
P2 C19 C24 C23 178.4(5) . . . . ?
C26 N4 C25 N3 0.0(7) . . . . ?
C26 N4 C25 P1 -178.5(4) . . . . ?
C27 N3 C25 N4 -0.3(7) . . . . ?
C28 N3 C25 N4 -177.2(5) . . . . ?
C27 N3 C25 P1 178.0(4) . . . . ?
C28 N3 C25 P1 1.1(9) . . . . ?
C37 P1 C25 N4 -27.8(6) . . . . ?
C1 P1 C25 N4 89.0(5) . . . . ?
C7 P1 C25 N4 -147.1(5) . . . . ?
C37 P1 C25 N3 154.1(5) . . . . ?
C1 P1 C25 N3 -89.2(6) . . . . ?
C7 P1 C25 N3 34.8(6) . . . . ?
C25 N4 C26 C27 0.4(7) . . . . ?
C25 N3 C27 C26 0.6(6) . . . . ?
C28 N3 C27 C26 177.5(5) . . . . ?
N4 C26 C27 N3 -0.6(7) . . . . ?
C27 N3 C28 C33 -94.1(7) . . . . ?
C25 N3 C28 C33 82.2(7) . . . . ?
C27 N3 C28 C29 85.8(7) . . . . ?
C25 N3 C28 C29 -97.9(7) . . . . ?
C33 C28 C29 C30 0.8(8) . . . . ?
N3 C28 C29 C30 -179.1(5) . . . . ?
C28 C29 C30 C31 0.4(9) . . . . ?
C29 C30 C31 C32 -1.3(9) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C30 C31 C32 N2 179.8(5) . . . . ?
C34 N2 C32 C31 -127.0(6) . . . . ?
C36 N2 C32 C31 49.7(8) . . . . ?
C34 N2 C32 C33 52.0(8) . . . . ?
C36 N2 C32 C33 -131.4(6) . . . . ?
C29 C28 C33 C32 -1.2(9) . . . . ?
N3 C28 C33 C32 178.7(5) . . . . ?
C31 C32 C33 C28 0.3(8) . . . . ?
N2 C32 C33 C28 -178.6(5) . . . . ?
C36 N2 C34 C35 -0.9(6) . . . . ?
C32 N2 C34 C35 176.3(5) . . . . ?
N2 C34 C35 N1 1.5(7) . . . . ?
C36 N1 C35 C34 -1.4(7) . . . . ?
C35 N1 C36 N2 0.8(7) . . . . ?
C35 N1 C36 P2 174.8(4) . . . . ?
C34 N2 C36 N1 0.1(7) . . . . ?
C32 N2 C36 N1 -177.1(5) . . . . ?
C34 N2 C36 P2 -174.2(4) . . . . ?
C32 N2 C36 P2 8.7(8) . . . . ?
C19 P2 C36 N1 29.2(6) . . . . ?
C13 P2 C36 N1 -76.3(6) . . . . ?
C19 P2 C36 N2 -157.4(5) . . . . ?
C13 P2 C36 N2 97.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.108
