Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2003

data_global

_publ_contact_author_email       ROBERTO.DELLAPERGOLA@UNIMIB.IT

_publ_contact_author_name        'Prof Roberto Della Pergola'
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_publ_contact_author_address     
;
Dipartimento Scienze Ambientali e del territorio
University of Milano-Bicocca
Piazza della Scienza 1
Milano
20126
ITALY
;

_publ_section_title              
;
A coordinatively flexible ligand for carbonyl
clusters: bridging and terminal SnCl3 groups in the iridium clusters
[Ir4(CO)11(m-SnCl3)]-, [Ir4(CO)10(SnCl3)(m-SnCl3)]2- and
[Ir6(CO)15(m3-SnCl3)]
;

_publ_section_references         
;
Sheldrick, G.M.  (1985).  SHELXS86.  Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.
;

loop_
_publ_author_name
'Roberto Della Pergola'
'Luigi Garlaschelli'
'Francesco Greco'
'Mario Manassero'
'Mirella Sansoni'

data_[PPh4]_1a
_database_code_CSD               218972

_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C35 H20 Cl3 Ir4 O11 P Sn'
_chemical_formula_weight         1641.37

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86  (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares  (The Personal SDP, 1991)
;
_computing_molecular_graphics    'The Personal SDP (1991)'
_computing_publication_material  'The Personal SDP (1991)'

_cell_length_a                   9.032(1)
_cell_length_b                   36.926(4)
_cell_length_c                   12.169(1)
_cell_angle_alpha                90
_cell_angle_beta                 91.83(1)
_cell_angle_gamma                90
_cell_volume                     4056.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223
_cell_measurement_reflns_used    146
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.035
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_F_000             2968
_exptl_absorpt_coefficient_mu    13.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;  SADABS
;
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      223
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         217
_diffrn_standards_decay_%        0.03

_diffrn_reflns_number_total      37426
_diffrn_reflns_number_independent 9786
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_total_number_of_frames          1850
_time_per_frame_seconds          25
_frame_width_degrees             0.30
_detector_sample_distance_cm     5.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
IR 0 16 -2.066 7.9900 'International Tables Vol IV Table 2.2A'
SN 0 4 -.8730 1.4240 'International Tables Vol IV Table 2.2A'
CL 0 12 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 4 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
O 0 44 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
C 0 140 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 80 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
IR1 0.33110(3) 0.314689(7) 0.64687(2) 0.96 0.02954(9) Uani IR
IR2 0.37571(3) 0.314941(7) 0.42711(2) 1.00 0.03000(9) Uani IR
IR3 0.14735(3) 0.355133(7) 0.51346(2) 0.96 0.0325(1) Uani IR
IR4 0.13172(3) 0.280855(8) 0.50905(2) 0.96 0.0302(1) Uani IR
IR5 0.2847(7) 0.3536(2) 0.6152(6) 0.04 0.044(2) Uiso IR
IR6 0.0854(8) 0.3206(2) 0.4807(6) 0.04 0.031(2) Uiso IR
IR7 0.2777(8) 0.2803(2) 0.6049(6) 0.04 0.044(2) Uiso IR
SN1 0.39489(5) 0.38915(1) 0.44367(4) 1.00 0.0350(2) Uani SN
CL1 0.6582(2) 0.39464(6) 0.4779(2) 1.00 0.0545(8) Uani CL
CL2 0.3599(2) 0.45051(5) 0.5187(1) 1.00 0.0393(7) Uani CL
CL3 0.3874(2) 0.40979(5) 0.2567(1) 1.00 0.0491(7) Uani CL
P 0.1141(2) 0.57839(5) -0.0097(1) 1.00 0.0316(6) Uani P
O1 0.5553(6) 0.3705(2) 0.7291(4) 1.00 0.052(3) Uani O
O2 0.5370(6) 0.2510(1) 0.6962(4) 1.00 0.068(2) Uani O
O3 0.1317(6) 0.3160(1) 0.8442(4) 1.00 0.068(2) Uani O
O4 0.7057(6) 0.3026(2) 0.4298(5) 1.00 0.078(3) Uani O
O5 0.3309(6) 0.3208(2) 0.1802(4) 1.00 0.055(3) Uani O
O6 0.0411(6) 0.4176(2) 0.6501(5) 1.00 0.080(3) Uani O
O7 -0.0248(6) 0.3725(2) 0.3030(5) 1.00 0.078(3) Uani O
O8 0.0533(6) 0.2122(2) 0.6259(5) 1.00 0.080(3) Uani O
O11 -0.0760(6) 0.2598(2) 0.3187(4) 1.00 0.057(3) Uani O
O10 0.3869(5) 0.2328(1) 0.4293(4) 1.00 0.045(2) Uani O
O9 -0.1095(5) 0.3212(1) 0.6352(4) 1.00 0.063(2) Uani O
C1 0.4705(7) 0.3507(2) 0.6945(5) 1.00 0.036(3) Uani C
C2 0.4583(7) 0.2741(2) 0.6777(5) 1.00 0.041(3) Uani C
C3 0.2048(8) 0.3154(2) 0.7695(5) 1.00 0.040(3) Uani C
C4 0.5818(8) 0.3083(2) 0.4289(6) 1.00 0.046(3) Uani C
C5 0.3451(7) 0.3186(2) 0.2722(5) 1.00 0.036(3) Uani C
C6 0.0855(8) 0.3939(2) 0.6000(6) 1.00 0.053(3) Uani C
C7 0.0379(7) 0.3671(2) 0.3829(6) 1.00 0.049(3) Uani C
C8 0.0823(8) 0.2388(2) 0.5863(6) 1.00 0.052(3) Uani C
C11 0.0025(7) 0.2685(2) 0.3868(5) 1.00 0.040(3) Uani C
C10 0.3264(7) 0.2601(2) 0.4460(5) 1.00 0.040(3) Uani C
C9 -0.0056(8) 0.3185(2) 0.5809(6) 1.00 0.042(3) Uani C
C111 0.1873(6) 0.6234(2) -0.0137(5) 1.00 0.039(3) Uani C
C112 0.1734(8) 0.6451(2) 0.0795(6) 1.00 0.051(3) Uani C
C113 0.2300(9) 0.6801(2) 0.0805(7) 1.00 0.057(4) Uani C
C114 0.2991(8) 0.6931(2) -0.0104(7) 1.00 0.053(4) Uani C
C115 0.3118(8) 0.6724(2) -0.1019(7) 1.00 0.058(3) Uani C
C116 0.2571(7) 0.6370(2) -0.1035(6) 1.00 0.048(3) Uani C
C121 0.1144(6) 0.5576(2) -0.1430(5) 1.00 0.036(2) Uani C
C122 0.2464(7) 0.5519(2) -0.1970(5) 1.00 0.045(3) Uani C
C123 0.2445(7) 0.5364(2) -0.2997(5) 1.00 0.055(3) Uani C
C124 0.1125(8) 0.5260(2) -0.3508(6) 1.00 0.049(3) Uani C
C125 -0.0198(8) 0.5312(2) -0.2973(6) 1.00 0.041(3) Uani C
C126 -0.0206(6) 0.5474(2) -0.1954(5) 1.00 0.040(3) Uani C
C131 0.2214(6) 0.5506(2) 0.0861(5) 1.00 0.034(2) Uani C
C132 0.2395(7) 0.5621(2) 0.1958(5) 1.00 0.035(3) Uani C
C133 0.3208(7) 0.5413(2) 0.2697(5) 1.00 0.040(3) Uani C
C134 0.3807(7) 0.5087(2) 0.2359(6) 1.00 0.051(3) Uani C
C135 0.3617(7) 0.4976(2) 0.1293(5) 1.00 0.049(3) Uani C
C136 0.2836(7) 0.5181(2) 0.0533(5) 1.00 0.036(3) Uani C
C141 -0.0723(6) 0.5812(2) 0.0364(5) 1.00 0.028(2) Uani C
C142 -0.1246(7) 0.5552(2) 0.1103(5) 1.00 0.039(3) Uani C
C143 -0.2729(8) 0.5578(2) 0.1394(6) 1.00 0.050(3) Uani C
C144 -0.3643(7) 0.5842(2) 0.0962(6) 1.00 0.050(3) Uani C
C145 -0.3127(7) 0.6086(2) 0.0245(6) 1.00 0.045(3) Uani C
C146 -0.1636(7) 0.6080(2) -0.0065(5) 1.00 0.049(3) Uani C
H1 0.1242 0.6358 0.1433 1.00 0.0553 Uiso H
H2 0.2209 0.6952 0.1450 1.00 0.0625 Uiso H
H3 0.3395 0.7174 -0.0093 1.00 0.0619 Uiso H
H4 0.3589 0.6822 -0.1660 1.00 0.0619 Uiso H
H5 0.2684 0.6220 -0.1681 1.00 0.0495 Uiso H
H6 0.3400 0.5588 -0.1619 1.00 0.0444 Uiso H
H7 0.3368 0.5327 -0.3367 1.00 0.0498 Uiso H
H8 0.1120 0.5151 -0.4234 1.00 0.0555 Uiso H
H9 -0.1124 0.5234 -0.3322 1.00 0.0560 Uiso H
H10 -0.1135 0.5517 -0.1598 1.00 0.0419 Uiso H
H11 0.1950 0.5846 0.2193 1.00 0.0414 Uiso H
H12 0.3360 0.5493 0.3451 1.00 0.0482 Uiso H
H13 0.4364 0.4938 0.2881 1.00 0.0510 Uiso H
H14 0.4044 0.4748 0.1068 1.00 0.0447 Uiso H
H15 0.2720 0.5100 -0.0223 1.00 0.0392 Uiso H
H16 -0.0604 0.5363 0.1400 1.00 0.0427 Uiso H
H17 -0.3118 0.5405 0.1911 1.00 0.0616 Uiso H
H18 -0.4668 0.5854 0.1174 1.00 0.0583 Uiso H
H19 -0.3791 0.6269 -0.0062 1.00 0.0542 Uiso H
H20 -0.1261 0.6259 -0.0567 1.00 0.0490 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
IR1 0.0287(1) 0.0331(1) 0.0262(1) 0.0032(1) -0.0010(1) -0.0016(1) IR
IR2 0.0253(1) 0.0330(1) 0.0285(1) 0.0031(1) 0.0031(1) -0.0031(1) IR
IR3 0.0260(1) 0.0345(1) 0.0304(1) 0.0067(1) 0.0015(1) -0.0015(1) IR
IR4 0.0273(1) 0.0347(1) 0.0310(1) -0.0015(1) 0.0001(1) -0.0012(1) IR
SN1 0.0327(2) 0.0340(2) 0.0347(2) 0.0008(2) -0.0005(2) 0.0033(2) SN
CL1 0.0367(9) 0.056(1) 0.076(1) -0.0086(9) -0.0090(9) 0.013(1) CL
CL2 0.0527(9) 0.0341(9) 0.0465(9) 0.0009(8) -0.0043(8) -0.0121(8) CL
CL3 0.051(1) 0.049(1) 0.0404(9) -0.0029(9) -0.0003(8) 0.0103(8) CL
P 0.0228(7) 0.0307(9) 0.0358(8) -0.0009(7) 0.0014(7) 0.0051(7) P
O1 0.062(3) 0.066(4) 0.065(3) -0.016(3) -0.002(3) -0.019(3) O
O2 0.064(3) 0.047(3) 0.065(3) 0.018(3) 0.005(3) 0.005(3) O
O3 0.058(3) 0.075(4) 0.045(3) 0.010(3) 0.016(2) 0.001(3) O
O4 0.031(3) 0.129(5) 0.106(4) 0.021(3) -0.005(3) -0.048(4) O
O5 0.079(4) 0.068(4) 0.033(3) -0.007(3) -0.002(3) -0.006(2) O
O6 0.071(4) 0.095(4) 0.099(4) 0.017(3) 0.013(3) -0.054(3) O
O7 0.070(3) 0.084(4) 0.078(4) -0.004(3) -0.028(3) 0.033(3) O
O8 0.077(4) 0.061(4) 0.076(4) -0.005(3) 0.004(3) 0.025(3) O
O11 0.055(3) 0.087(4) 0.062(3) -0.002(3) -0.016(3) -0.014(3) O
O10 0.049(3) 0.032(3) 0.055(3) 0.009(2) 0.005(2) -0.013(2) O
O9 0.040(3) 0.074(4) 0.060(3) 0.008(3) 0.009(2) -0.001(3) O
C1 0.047(4) 0.036(4) 0.029(3) 0.004(3) -0.006(3) -0.002(3) C
C2 0.042(3) 0.038(4) 0.035(3) 0.008(3) 0.001(3) -0.002(3) C
C3 0.047(4) 0.045(4) 0.033(3) 0.002(3) -0.006(3) 0.002(3) C
C4 0.035(4) 0.056(5) 0.058(4) 0.007(3) 0.002(3) -0.019(4) C
C5 0.039(3) 0.054(4) 0.027(3) -0.002(3) 0.000(3) -0.011(3) C
C6 0.037(4) 0.057(5) 0.069(5) 0.011(4) 0.003(4) -0.020(4) C
C7 0.042(4) 0.045(4) 0.050(4) 0.006(3) -0.004(3) 0.007(4) C
C8 0.046(4) 0.055(5) 0.050(4) 0.000(4) 0.001(3) 0.005(4) C
C11 0.041(3) 0.051(4) 0.032(3) 0.002(3) -0.004(3) -0.002(3) C
C10 0.034(3) 0.043(4) 0.035(3) 0.002(3) 0.000(3) 0.004(3) C
C9 0.050(4) 0.046(4) 0.033(3) -0.003(3) 0.002(3) -0.002(3) C
C111 0.024(3) 0.036(4) 0.047(4) 0.004(3) -0.001(3) 0.007(3) C
C112 0.054(4) 0.039(4) 0.058(4) -0.005(4) 0.001(4) 0.004(4) C
C113 0.063(5) 0.040(4) 0.067(5) 0.007(4) -0.003(4) -0.003(4) C
C114 0.045(4) 0.036(4) 0.087(6) -0.013(3) -0.004(4) 0.007(4) C
C115 0.051(4) 0.042(4) 0.076(5) -0.016(4) 0.012(4) 0.009(4) C
C116 0.034(3) 0.053(5) 0.049(4) -0.006(3) 0.006(3) 0.008(4) C
C121 0.029(3) 0.036(4) 0.035(3) 0.001(3) 0.001(3) 0.006(3) C
C122 0.030(3) 0.046(4) 0.045(4) 0.005(3) 0.000(3) 0.010(3) C
C123 0.037(3) 0.054(5) 0.046(4) 0.005(3) 0.012(3) 0.013(3) C
C124 0.059(4) 0.054(5) 0.038(4) -0.001(4) 0.003(3) -0.007(4) C
C125 0.050(4) 0.055(5) 0.047(4) -0.017(4) -0.004(4) -0.008(4) C
C126 0.026(3) 0.048(4) 0.040(3) -0.002(3) 0.001(3) 0.005(3) C
C131 0.018(3) 0.035(3) 0.038(3) -0.003(3) 0.004(2) 0.010(3) C
C132 0.037(3) 0.038(4) 0.038(3) -0.004(3) -0.003(3) -0.002(3) C
C133 0.043(4) 0.049(4) 0.038(4) -0.009(3) -0.009(3) 0.008(3) C
C134 0.030(3) 0.051(4) 0.057(4) -0.002(3) -0.004(3) 0.020(4) C
C135 0.039(3) 0.039(4) 0.044(4) 0.005(3) 0.006(3) 0.014(3) C
C136 0.038(3) 0.033(4) 0.036(3) -0.007(3) 0.003(3) 0.006(3) C
C141 0.025(3) 0.034(3) 0.031(3) -0.005(3) 0.002(3) -0.004(3) C
C142 0.033(3) 0.041(4) 0.042(4) -0.006(3) 0.007(3) -0.002(3) C
C143 0.048(4) 0.068(5) 0.053(4) -0.032(4) 0.017(3) -0.005(4) C
C144 0.025(3) 0.079(6) 0.055(4) -0.006(4) 0.010(3) -0.014(4) C
C145 0.028(3) 0.064(5) 0.055(4) 0.011(3) -0.004(3) -0.021(4) C
C146 0.030(3) 0.057(5) 0.047(4) 0.009(3) 0.007(3) -0.005(4) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)]  (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P =   0.0200
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         9786
_refine_ls_number_parameters     508
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_obs          0.050
_refine_ls_wR_factor_obs         0.076
_refine_ls_shift/esd_max         0.113
_refine_ls_shift/esd_mean        0.021
_conventional_R1_(I>2\s(I))      0.034
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.014
_refine_diff_density_max         1.824
_refine_diff_density_min         -2.279
_refine_diff_density_esd         0.587

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
IR1 IR2 2.717(1) 1_555 1_555 yes
IR1 IR3 2.729(1) 1_555 1_555 yes
IR1 IR4 2.725(1) 1_555 1_555 yes
IR1 IR5 1.542(7) 1_555 1_555 yes
IR1 IR6 2.962(7) 1_555 1_555 yes
IR1 IR7 1.444(8) 1_555 1_555 yes
IR1 C1 1.908(7) 1_555 1_555 yes
IR1 C2 1.917(7) 1_555 1_555 yes
IR1 C3 1.907(7) 1_555 1_555 yes
IR2 IR3 2.775(1) 1_555 1_555 yes
IR2 IR4 2.752(1) 1_555 1_555 yes
IR2 IR5 2.841(7) 1_555 1_555 yes
IR2 IR6 2.730(7) 1_555 1_555 yes
IR2 IR7 2.687(8) 1_555 1_555 yes
IR2 SN1 2.753(1) 1_555 1_555 yes
IR2 C4 1.877(7) 1_555 1_555 yes
IR2 C5 1.902(6) 1_555 1_555 yes
IR2 C10 2.087(7) 1_555 1_555 yes
IR3 IR4 2.747(1) 1_555 1_555 yes
IR3 IR5 1.725(7) 1_555 1_555 yes
IR3 IR6 1.442(8) 1_555 1_555 yes
IR3 SN1 2.724(1) 1_555 1_555 yes
IR3 C6 1.873(8) 1_555 1_555 yes
IR3 C7 1.897(7) 1_555 1_555 yes
IR3 C9 2.117(7) 1_555 1_555 yes
IR4 IR6 1.563(8) 1_555 1_555 yes
IR4 IR7 1.733(7) 1_555 1_555 yes
IR4 C8 1.876(8) 1_555 1_555 yes
IR4 C11 1.916(6) 1_555 1_555 yes
IR4 C10 2.086(6) 1_555 1_555 yes
IR4 C9 2.076(7) 1_555 1_555 yes
IR5 IR6 2.685(10) 1_555 1_555 yes
IR5 IR7 2.708(11) 1_555 1_555 yes
IR5 SN1 2.684(7) 1_555 1_555 yes
IR5 C1 1.912(9) 1_555 1_555 yes
IR5 C6 2.338(10) 1_555 1_555 yes
IR6 IR7 2.711(10) 1_555 1_555 yes
IR6 C7 2.123(11) 1_555 1_555 yes
IR6 C11 2.349(10) 1_555 1_555 yes
IR6 C9 1.494(10) 1_555 1_555 yes
IR7 C2 1.845(10) 1_555 1_555 yes
IR7 C8 2.344(11) 1_555 1_555 yes
IR7 C10 2.133(10) 1_555 1_555 yes
SN1 CL1 2.409(2) 1_555 1_555 yes
SN1 CL2 2.467(2) 1_555 1_555 yes
SN1 CL3 2.398(2) 1_555 1_555 yes
P C111 1.791(7) 1_555 1_555 yes
P C121 1.794(6) 1_555 1_555 yes
P C131 1.811(6) 1_555 1_555 yes
P C141 1.794(6) 1_555 1_555 yes
O1 C1 1.131(8) 1_555 1_555 yes
O2 C2 1.130(8) 1_555 1_555 yes
O3 C3 1.141(8) 1_555 1_555 yes
O4 C4 1.139(9) 1_555 1_555 yes
O5 C5 1.126(8) 1_555 1_555 yes
O6 C6 1.146(10) 1_555 1_555 yes
O7 C7 1.127(9) 1_555 1_555 yes
O8 C8 1.129(10) 1_555 1_555 yes
O11 C11 1.120(8) 1_555 1_555 yes
O10 C10 1.168(8) 1_555 1_555 yes
O9 C9 1.169(9) 1_555 1_555 yes
C111 C112 1.397(10) 1_555 1_555 yes
C111 C116 1.373(9) 1_555 1_555 yes
C112 C113 1.388(11) 1_555 1_555 yes
C113 C114 1.374(12) 1_555 1_555 yes
C114 C115 1.357(12) 1_555 1_555 yes
C115 C116 1.397(11) 1_555 1_555 yes
C121 C122 1.396(9) 1_555 1_555 yes
C121 C126 1.409(8) 1_555 1_555 yes
C122 C123 1.374(10) 1_555 1_555 yes
C123 C124 1.381(10) 1_555 1_555 yes
C124 C125 1.393(10) 1_555 1_555 yes
C125 C126 1.376(10) 1_555 1_555 yes
C131 C132 1.406(9) 1_555 1_555 yes
C131 C136 1.387(9) 1_555 1_555 yes
C132 C133 1.378(9) 1_555 1_555 yes
C133 C134 1.385(10) 1_555 1_555 yes
C134 C135 1.366(10) 1_555 1_555 yes
C135 C136 1.373(9) 1_555 1_555 yes
C141 C142 1.406(9) 1_555 1_555 yes
C141 C146 1.379(9) 1_555 1_555 yes
C142 C143 1.400(9) 1_555 1_555 yes
C143 C144 1.373(11) 1_555 1_555 yes
C144 C145 1.347(11) 1_555 1_555 yes
C145 C146 1.410(9) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
IR2 IR1 IR3 61.3(1) 1_555 1_555 1_555 yes
IR2 IR1 IR4 60.8(1) 1_555 1_555 1_555 yes
IR2 IR1 IR5 78.4(3) 1_555 1_555 1_555 yes
IR2 IR1 IR6 57.3(1) 1_555 1_555 1_555 yes
IR2 IR1 IR7 73.4(3) 1_555 1_555 1_555 yes
IR2 IR1 C1 100.3(2) 1_555 1_555 1_555 yes
IR2 IR1 C2 95.1(2) 1_555 1_555 1_555 yes
IR2 IR1 C3 151.8(2) 1_555 1_555 1_555 yes
IR3 IR1 IR4 60.5(1) 1_555 1_555 1_555 yes
IR3 IR1 IR5 35.5(3) 1_555 1_555 1_555 yes
IR3 IR1 IR6 29.0(2) 1_555 1_555 1_555 yes
IR3 IR1 IR7 94.6(3) 1_555 1_555 1_555 yes
IR3 IR1 C1 100.5(2) 1_555 1_555 1_555 yes
IR3 IR1 C2 153.3(2) 1_555 1_555 1_555 yes
IR3 IR1 C3 95.2(2) 1_555 1_555 1_555 yes
IR4 IR1 IR5 96.0(3) 1_555 1_555 1_555 yes
IR4 IR1 IR6 31.6(2) 1_555 1_555 1_555 yes
IR4 IR1 IR7 34.2(3) 1_555 1_555 1_555 yes
IR4 IR1 C1 157.4(2) 1_555 1_555 1_555 yes
IR4 IR1 C2 98.2(2) 1_555 1_555 1_555 yes
IR4 IR1 C3 95.1(2) 1_555 1_555 1_555 yes
IR5 IR1 IR6 64.4(3) 1_555 1_555 1_555 yes
IR5 IR1 IR7 130.1(4) 1_555 1_555 1_555 yes
IR5 IR1 C1 66.3(3) 1_555 1_555 1_555 yes
IR5 IR1 C2 158.9(3) 1_555 1_555 1_555 yes
IR5 IR1 C3 91.0(3) 1_555 1_555 1_555 yes
IR6 IR1 IR7 65.8(3) 1_555 1_555 1_555 yes
IR6 IR1 C1 128.9(2) 1_555 1_555 1_555 yes
IR6 IR1 C2 128.5(2) 1_555 1_555 1_555 yes
IR6 IR1 C3 94.5(2) 1_555 1_555 1_555 yes
IR7 IR1 C1 158.2(4) 1_555 1_555 1_555 yes
IR7 IR1 C2 64.8(3) 1_555 1_555 1_555 yes
IR7 IR1 C3 95.0(4) 1_555 1_555 1_555 yes
C1 IR1 C2 95.7(3) 1_555 1_555 1_555 yes
C1 IR1 C3 99.1(3) 1_555 1_555 1_555 yes
C2 IR1 C3 103.2(3) 1_555 1_555 1_555 yes
IR1 IR2 IR3 59.6(1) 1_555 1_555 1_555 yes
IR1 IR2 IR4 59.8(1) 1_555 1_555 1_555 yes
IR1 IR2 IR5 32.1(1) 1_555 1_555 1_555 yes
IR1 IR2 IR6 65.9(2) 1_555 1_555 1_555 yes
IR1 IR2 IR7 31.0(2) 1_555 1_555 1_555 yes
IR1 IR2 SN1 86.7(1) 1_555 1_555 1_555 yes
IR1 IR2 C4 99.6(2) 1_555 1_555 1_555 yes
IR1 IR2 C5 162.7(2) 1_555 1_555 1_555 yes
IR1 IR2 C10 81.3(2) 1_555 1_555 1_555 yes
IR3 IR2 IR4 59.6(1) 1_555 1_555 1_555 yes
IR3 IR2 IR5 35.8(1) 1_555 1_555 1_555 yes
IR3 IR2 IR6 30.4(2) 1_555 1_555 1_555 yes
IR3 IR2 IR7 71.4(2) 1_555 1_555 1_555 yes
IR3 IR2 SN1 59.0(1) 1_555 1_555 1_555 yes
IR3 IR2 C4 144.5(2) 1_555 1_555 1_555 yes
IR3 IR2 C5 104.6(2) 1_555 1_555 1_555 yes
IR3 IR2 C10 108.2(2) 1_555 1_555 1_555 yes
IR4 IR2 IR5 71.5(1) 1_555 1_555 1_555 yes
IR4 IR2 IR6 33.1(2) 1_555 1_555 1_555 yes
IR4 IR2 IR7 37.1(2) 1_555 1_555 1_555 yes
IR4 IR2 SN1 118.6(1) 1_555 1_555 1_555 yes
IR4 IR2 C4 137.9(2) 1_555 1_555 1_555 yes
IR4 IR2 C5 107.4(2) 1_555 1_555 1_555 yes
IR4 IR2 C10 48.7(2) 1_555 1_555 1_555 yes
IR5 IR2 IR6 57.6(2) 1_555 1_555 1_555 yes
IR5 IR2 IR7 58.6(2) 1_555 1_555 1_555 yes
IR5 IR2 SN1 57.3(1) 1_555 1_555 1_555 yes
IR5 IR2 C4 111.6(3) 1_555 1_555 1_555 yes
IR5 IR2 C5 136.6(3) 1_555 1_555 1_555 yes
IR5 IR2 C10 109.3(2) 1_555 1_555 1_555 yes
IR6 IR2 IR7 60.0(2) 1_555 1_555 1_555 yes
IR6 IR2 SN1 88.0(2) 1_555 1_555 1_555 yes
IR6 IR2 C4 165.2(3) 1_555 1_555 1_555 yes
IR6 IR2 C5 97.0(3) 1_555 1_555 1_555 yes
IR6 IR2 C10 80.7(2) 1_555 1_555 1_555 yes
IR7 IR2 SN1 115.8(2) 1_555 1_555 1_555 yes
IR7 IR2 C4 106.3(3) 1_555 1_555 1_555 yes
IR7 IR2 C5 142.3(3) 1_555 1_555 1_555 yes
IR7 IR2 C10 51.2(2) 1_555 1_555 1_555 yes
SN1 IR2 C4 93.9(2) 1_555 1_555 1_555 yes
SN1 IR2 C5 90.5(2) 1_555 1_555 1_555 yes
SN1 IR2 C10 166.1(2) 1_555 1_555 1_555 yes
C4 IR2 C5 97.7(3) 1_555 1_555 1_555 yes
C4 IR2 C10 95.0(3) 1_555 1_555 1_555 yes
C5 IR2 C10 98.8(3) 1_555 1_555 1_555 yes
IR1 IR3 IR2 59.2(1) 1_555 1_555 1_555 yes
IR1 IR3 IR4 59.7(1) 1_555 1_555 1_555 yes
IR1 IR3 IR5 31.3(2) 1_555 1_555 1_555 yes
IR1 IR3 IR6 84.5(3) 1_555 1_555 1_555 yes
IR1 IR3 SN1 87.0(1) 1_555 1_555 1_555 yes
IR1 IR3 C6 105.7(2) 1_555 1_555 1_555 yes
IR1 IR3 C7 156.4(2) 1_555 1_555 1_555 yes
IR1 IR3 C9 79.2(2) 1_555 1_555 1_555 yes
IR2 IR3 IR4 59.8(1) 1_555 1_555 1_555 yes
IR2 IR3 IR5 74.2(2) 1_555 1_555 1_555 yes
IR2 IR3 IR6 73.1(3) 1_555 1_555 1_555 yes
IR2 IR3 SN1 60.1(1) 1_555 1_555 1_555 yes
IR2 IR3 C6 149.4(2) 1_555 1_555 1_555 yes
IR2 IR3 C7 100.4(2) 1_555 1_555 1_555 yes
IR2 IR3 C9 107.9(2) 1_555 1_555 1_555 yes
IR4 IR3 IR5 90.9(2) 1_555 1_555 1_555 yes
IR4 IR3 IR6 25.0(3) 1_555 1_555 1_555 yes
IR4 IR3 SN1 119.8(1) 1_555 1_555 1_555 yes
IR4 IR3 C6 139.3(2) 1_555 1_555 1_555 yes
IR4 IR3 C7 101.0(2) 1_555 1_555 1_555 yes
IR4 IR3 C9 48.4(2) 1_555 1_555 1_555 yes
IR5 IR3 IR6 115.6(4) 1_555 1_555 1_555 yes
IR5 IR3 SN1 70.2(2) 1_555 1_555 1_555 yes
IR5 IR3 C6 80.9(3) 1_555 1_555 1_555 yes
IR5 IR3 C7 162.3(3) 1_555 1_555 1_555 yes
IR5 IR3 C9 99.4(3) 1_555 1_555 1_555 yes
IR6 IR3 SN1 129.5(3) 1_555 1_555 1_555 yes
IR6 IR3 C6 135.3(4) 1_555 1_555 1_555 yes
IR6 IR3 C7 77.7(4) 1_555 1_555 1_555 yes
IR6 IR3 C9 44.8(4) 1_555 1_555 1_555 yes
SN1 IR3 C6 94.9(2) 1_555 1_555 1_555 yes
SN1 IR3 C7 92.5(2) 1_555 1_555 1_555 yes
SN1 IR3 C9 165.4(2) 1_555 1_555 1_555 yes
C6 IR3 C7 97.9(3) 1_555 1_555 1_555 yes
C6 IR3 C9 93.4(3) 1_555 1_555 1_555 yes
C7 IR3 C9 98.3(3) 1_555 1_555 1_555 yes
IR1 IR4 IR2 59.5(1) 1_555 1_555 1_555 yes
IR1 IR4 IR3 59.8(1) 1_555 1_555 1_555 yes
IR1 IR4 IR6 82.6(3) 1_555 1_555 1_555 yes
IR1 IR4 IR7 27.9(3) 1_555 1_555 1_555 yes
IR1 IR4 C8 103.6(2) 1_555 1_555 1_555 yes
IR1 IR4 C11 163.9(2) 1_555 1_555 1_555 yes
IR1 IR4 C10 81.2(2) 1_555 1_555 1_555 yes
IR1 IR4 C9 79.9(2) 1_555 1_555 1_555 yes
IR2 IR4 IR3 60.6(1) 1_555 1_555 1_555 yes
IR2 IR4 IR6 72.7(3) 1_555 1_555 1_555 yes
IR2 IR4 IR7 69.4(2) 1_555 1_555 1_555 yes
IR2 IR4 C8 140.0(2) 1_555 1_555 1_555 yes
IR2 IR4 C11 107.6(2) 1_555 1_555 1_555 yes
IR2 IR4 C10 48.8(2) 1_555 1_555 1_555 yes
IR2 IR4 C9 110.0(2) 1_555 1_555 1_555 yes
IR3 IR4 IR6 22.9(3) 1_555 1_555 1_555 yes
IR3 IR4 IR7 87.7(3) 1_555 1_555 1_555 yes
IR3 IR4 C8 146.0(2) 1_555 1_555 1_555 yes
IR3 IR4 C11 106.4(2) 1_555 1_555 1_555 yes
IR3 IR4 C10 109.3(2) 1_555 1_555 1_555 yes
IR3 IR4 C9 49.7(2) 1_555 1_555 1_555 yes
IR6 IR4 IR7 110.6(4) 1_555 1_555 1_555 yes
IR6 IR4 C8 145.3(4) 1_555 1_555 1_555 yes
IR6 IR4 C11 84.3(3) 1_555 1_555 1_555 yes
IR6 IR4 C10 119.1(3) 1_555 1_555 1_555 yes
IR6 IR4 C9 45.8(3) 1_555 1_555 1_555 yes
IR7 IR4 C8 80.9(3) 1_555 1_555 1_555 yes
IR7 IR4 C11 162.1(3) 1_555 1_555 1_555 yes
IR7 IR4 C10 67.2(3) 1_555 1_555 1_555 yes
IR7 IR4 C9 100.1(3) 1_555 1_555 1_555 yes
C8 IR4 C11 92.5(3) 1_555 1_555 1_555 yes
C8 IR4 C10 95.6(3) 1_555 1_555 1_555 yes
C8 IR4 C9 100.9(3) 1_555 1_555 1_555 yes
C11 IR4 C10 97.3(3) 1_555 1_555 1_555 yes
C11 IR4 C9 97.4(3) 1_555 1_555 1_555 yes
C10 IR4 C9 157.4(3) 1_555 1_555 1_555 yes
IR1 IR5 IR2 69.5(3) 1_555 1_555 1_555 yes
IR1 IR5 IR3 113.2(4) 1_555 1_555 1_555 yes
IR1 IR5 IR6 84.4(3) 1_555 1_555 1_555 yes
IR1 IR5 IR7 24.1(2) 1_555 1_555 1_555 yes
IR1 IR5 SN1 123.1(4) 1_555 1_555 1_555 yes
IR1 IR5 C1 66.1(3) 1_555 1_555 1_555 yes
IR1 IR5 C6 144.6(4) 1_555 1_555 1_555 yes
IR2 IR5 IR3 70.0(2) 1_555 1_555 1_555 yes
IR2 IR5 IR6 59.1(2) 1_555 1_555 1_555 yes
IR2 IR5 IR7 57.9(2) 1_555 1_555 1_555 yes
IR2 IR5 SN1 59.7(1) 1_555 1_555 1_555 yes
IR2 IR5 C1 96.1(3) 1_555 1_555 1_555 yes
IR2 IR5 C6 119.9(3) 1_555 1_555 1_555 yes
IR3 IR5 IR6 29.0(2) 1_555 1_555 1_555 yes
IR3 IR5 IR7 89.1(3) 1_555 1_555 1_555 yes
IR3 IR5 SN1 72.6(2) 1_555 1_555 1_555 yes
IR3 IR5 C1 164.5(5) 1_555 1_555 1_555 yes
IR3 IR5 C6 52.3(3) 1_555 1_555 1_555 yes
IR6 IR5 IR7 60.3(3) 1_555 1_555 1_555 yes
IR6 IR5 SN1 90.3(3) 1_555 1_555 1_555 yes
IR6 IR5 C1 147.4(4) 1_555 1_555 1_555 yes
IR6 IR5 C6 75.0(3) 1_555 1_555 1_555 yes
IR7 IR5 SN1 117.5(3) 1_555 1_555 1_555 yes
IR7 IR5 C1 89.2(4) 1_555 1_555 1_555 yes
IR7 IR5 C6 128.0(4) 1_555 1_555 1_555 yes
SN1 IR5 C1 94.5(3) 1_555 1_555 1_555 yes
SN1 IR5 C6 86.0(3) 1_555 1_555 1_555 yes
C1 IR5 C6 137.5(5) 1_555 1_555 1_555 yes
IR1 IR6 IR2 56.8(1) 1_555 1_555 1_555 yes
IR1 IR6 IR3 66.5(3) 1_555 1_555 1_555 yes
IR1 IR6 IR4 65.8(2) 1_555 1_555 1_555 yes
IR1 IR6 IR5 31.2(2) 1_555 1_555 1_555 yes
IR1 IR6 IR7 29.1(2) 1_555 1_555 1_555 yes
IR1 IR6 C7 125.2(4) 1_555 1_555 1_555 yes
IR1 IR6 C11 119.5(3) 1_555 1_555 1_555 yes
IR1 IR6 C9 81.9(4) 1_555 1_555 1_555 yes
IR2 IR6 IR3 76.5(3) 1_555 1_555 1_555 yes
IR2 IR6 IR4 74.2(3) 1_555 1_555 1_555 yes
IR2 IR6 IR5 63.3(2) 1_555 1_555 1_555 yes
IR2 IR6 IR7 59.2(2) 1_555 1_555 1_555 yes
IR2 IR6 C7 96.1(3) 1_555 1_555 1_555 yes
IR2 IR6 C11 96.5(3) 1_555 1_555 1_555 yes
IR2 IR6 C9 138.5(5) 1_555 1_555 1_555 yes
IR3 IR6 IR4 132.1(5) 1_555 1_555 1_555 yes
IR3 IR6 IR5 35.4(2) 1_555 1_555 1_555 yes
IR3 IR6 IR7 95.4(4) 1_555 1_555 1_555 yes
IR3 IR6 C7 60.8(3) 1_555 1_555 1_555 yes
IR3 IR6 C11 166.6(5) 1_555 1_555 1_555 yes
IR3 IR6 C9 92.3(5) 1_555 1_555 1_555 yes
IR4 IR6 IR5 97.0(4) 1_555 1_555 1_555 yes
IR4 IR6 IR7 36.8(2) 1_555 1_555 1_555 yes
IR4 IR6 C7 158.5(5) 1_555 1_555 1_555 yes
IR4 IR6 C11 54.3(3) 1_555 1_555 1_555 yes
IR4 IR6 C9 85.5(5) 1_555 1_555 1_555 yes
IR5 IR6 IR7 60.2(3) 1_555 1_555 1_555 yes
IR5 IR6 C7 95.5(4) 1_555 1_555 1_555 yes
IR5 IR6 C11 149.9(4) 1_555 1_555 1_555 yes
IR5 IR6 C9 84.4(4) 1_555 1_555 1_555 yes
IR7 IR6 C7 150.5(4) 1_555 1_555 1_555 yes
IR7 IR6 C11 90.6(3) 1_555 1_555 1_555 yes
IR7 IR6 C9 82.9(4) 1_555 1_555 1_555 yes
C7 IR6 C11 109.4(4) 1_555 1_555 1_555 yes
C7 IR6 C9 113.1(5) 1_555 1_555 1_555 yes
C9 IR6 C11 100.4(5) 1_555 1_555 1_555 yes
IR1 IR7 IR2 75.7(3) 1_555 1_555 1_555 yes
IR1 IR7 IR4 117.8(5) 1_555 1_555 1_555 yes
IR1 IR7 IR5 25.8(2) 1_555 1_555 1_555 yes
IR1 IR7 IR6 85.2(4) 1_555 1_555 1_555 yes
IR1 IR7 C2 70.1(4) 1_555 1_555 1_555 yes
IR1 IR7 C8 148.3(5) 1_555 1_555 1_555 yes
IR1 IR7 C10 123.5(5) 1_555 1_555 1_555 yes
IR2 IR7 IR4 73.5(3) 1_555 1_555 1_555 yes
IR2 IR7 IR5 63.6(2) 1_555 1_555 1_555 yes
IR2 IR7 IR6 60.8(2) 1_555 1_555 1_555 yes
IR2 IR7 C2 97.9(4) 1_555 1_555 1_555 yes
IR2 IR7 C8 120.0(3) 1_555 1_555 1_555 yes
IR2 IR7 C10 49.7(2) 1_555 1_555 1_555 yes
IR4 IR7 IR5 92.1(3) 1_555 1_555 1_555 yes
IR4 IR7 IR6 32.7(2) 1_555 1_555 1_555 yes
IR4 IR7 C2 165.1(5) 1_555 1_555 1_555 yes
IR4 IR7 C8 52.2(3) 1_555 1_555 1_555 yes
IR4 IR7 C10 64.4(3) 1_555 1_555 1_555 yes
IR5 IR7 IR6 59.4(3) 1_555 1_555 1_555 yes
IR5 IR7 C2 94.8(4) 1_555 1_555 1_555 yes
IR5 IR7 C8 132.4(4) 1_555 1_555 1_555 yes
IR5 IR7 C10 112.7(4) 1_555 1_555 1_555 yes
IR6 IR7 C2 151.2(5) 1_555 1_555 1_555 yes
IR6 IR7 C8 80.7(3) 1_555 1_555 1_555 yes
IR6 IR7 C10 80.4(3) 1_555 1_555 1_555 yes
C2 IR7 C8 128.0(5) 1_555 1_555 1_555 yes
C2 IR7 C10 100.8(4) 1_555 1_555 1_555 yes
C8 IR7 C10 81.9(4) 1_555 1_555 1_555 yes
IR2 SN1 IR3 60.9(1) 1_555 1_555 1_555 yes
IR2 SN1 IR5 63.0(2) 1_555 1_555 1_555 yes
IR2 SN1 CL1 99.0(1) 1_555 1_555 1_555 yes
IR2 SN1 CL2 158.9(1) 1_555 1_555 1_555 yes
IR2 SN1 CL3 104.3(1) 1_555 1_555 1_555 yes
IR3 SN1 IR5 37.2(1) 1_555 1_555 1_555 yes
IR3 SN1 CL1 143.2(1) 1_555 1_555 1_555 yes
IR3 SN1 CL2 101.1(1) 1_555 1_555 1_555 yes
IR3 SN1 CL3 116.3(1) 1_555 1_555 1_555 yes
IR5 SN1 CL1 107.2(2) 1_555 1_555 1_555 yes
IR5 SN1 CL2 96.1(2) 1_555 1_555 1_555 yes
IR5 SN1 CL3 153.3(2) 1_555 1_555 1_555 yes
CL1 SN1 CL2 89.8(1) 1_555 1_555 1_555 yes
CL1 SN1 CL3 97.8(1) 1_555 1_555 1_555 yes
CL2 SN1 CL3 93.4(1) 1_555 1_555 1_555 yes
C111 P C121 111.1(3) 1_555 1_555 1_555 yes
C111 P C131 110.7(3) 1_555 1_555 1_555 yes
C111 P C141 107.8(3) 1_555 1_555 1_555 yes
C121 P C131 108.9(3) 1_555 1_555 1_555 yes
C121 P C141 109.6(3) 1_555 1_555 1_555 yes
C131 P C141 108.6(3) 1_555 1_555 1_555 yes
IR1 C1 IR5 47.6(3) 1_555 1_555 1_555 yes
IR1 C1 O1 175.1(6) 1_555 1_555 1_555 yes
IR5 C1 O1 136.4(6) 1_555 1_555 1_555 yes
IR1 C2 IR7 45.1(3) 1_555 1_555 1_555 yes
IR1 C2 O2 177.8(6) 1_555 1_555 1_555 yes
IR7 C2 O2 137.0(6) 1_555 1_555 1_555 yes
IR1 C3 O3 178.6(6) 1_555 1_555 1_555 yes
IR2 C4 O4 176.8(7) 1_555 1_555 1_555 yes
IR2 C5 O5 178.2(6) 1_555 1_555 1_555 yes
IR3 C6 IR5 46.8(2) 1_555 1_555 1_555 yes
IR3 C6 O6 176.7(6) 1_555 1_555 1_555 yes
IR5 C6 O6 136.5(6) 1_555 1_555 1_555 yes
IR3 C7 IR6 41.6(2) 1_555 1_555 1_555 yes
IR3 C7 O7 176.5(7) 1_555 1_555 1_555 yes
IR6 C7 O7 135.7(7) 1_555 1_555 1_555 yes
IR4 C8 IR7 46.9(2) 1_555 1_555 1_555 yes
IR4 C8 O8 175.1(7) 1_555 1_555 1_555 yes
IR7 C8 O8 135.5(6) 1_555 1_555 1_555 yes
IR4 C11 IR6 41.5(2) 1_555 1_555 1_555 yes
IR4 C11 O11 176.2(6) 1_555 1_555 1_555 yes
IR6 C11 O11 141.2(6) 1_555 1_555 1_555 yes
IR2 C10 IR4 82.5(2) 1_555 1_555 1_555 yes
IR2 C10 IR7 79.1(3) 1_555 1_555 1_555 yes
IR2 C10 O10 135.7(5) 1_555 1_555 1_555 yes
IR4 C10 IR7 48.5(2) 1_555 1_555 1_555 yes
IR4 C10 O10 141.8(5) 1_555 1_555 1_555 yes
IR7 C10 O10 124.8(5) 1_555 1_555 1_555 yes
IR3 C9 IR4 81.9(3) 1_555 1_555 1_555 yes
IR3 C9 IR6 42.9(3) 1_555 1_555 1_555 yes
IR3 C9 O9 135.3(6) 1_555 1_555 1_555 yes
IR4 C9 IR6 48.6(4) 1_555 1_555 1_555 yes
IR4 C9 O9 142.8(6) 1_555 1_555 1_555 yes
IR6 C9 O9 158.4(7) 1_555 1_555 1_555 yes
P C111 C112 117.9(5) 1_555 1_555 1_555 yes
P C111 C116 122.7(5) 1_555 1_555 1_555 yes
C112 C111 C116 119.5(6) 1_555 1_555 1_555 yes
C111 C112 C113 119.9(7) 1_555 1_555 1_555 yes
C112 C113 C114 119.6(7) 1_555 1_555 1_555 yes
C113 C114 C115 121.1(7) 1_555 1_555 1_555 yes
C114 C115 C116 119.9(7) 1_555 1_555 1_555 yes
C111 C116 C115 120.1(7) 1_555 1_555 1_555 yes
P C121 C122 121.1(5) 1_555 1_555 1_555 yes
P C121 C126 119.8(5) 1_555 1_555 1_555 yes
C122 C121 C126 119.1(6) 1_555 1_555 1_555 yes
C121 C122 C123 120.4(6) 1_555 1_555 1_555 yes
C122 C123 C124 120.7(6) 1_555 1_555 1_555 yes
C123 C124 C125 119.4(6) 1_555 1_555 1_555 yes
C124 C125 C126 120.7(6) 1_555 1_555 1_555 yes
C121 C126 C125 119.6(6) 1_555 1_555 1_555 yes
P C131 C132 118.8(5) 1_555 1_555 1_555 yes
P C131 C136 121.2(5) 1_555 1_555 1_555 yes
C132 C131 C136 120.0(6) 1_555 1_555 1_555 yes
C131 C132 C133 119.5(6) 1_555 1_555 1_555 yes
C132 C133 C134 119.8(6) 1_555 1_555 1_555 yes
C133 C134 C135 120.2(6) 1_555 1_555 1_555 yes
C134 C135 C136 121.4(6) 1_555 1_555 1_555 yes
C131 C136 C135 119.1(6) 1_555 1_555 1_555 yes
P C141 C142 119.9(5) 1_555 1_555 1_555 yes
P C141 C146 118.6(5) 1_555 1_555 1_555 yes
C142 C141 C146 121.4(6) 1_555 1_555 1_555 yes
C141 C142 C143 117.4(6) 1_555 1_555 1_555 yes
C142 C143 C144 121.3(7) 1_555 1_555 1_555 yes
C143 C144 C145 120.5(6) 1_555 1_555 1_555 yes
C144 C145 C146 121.0(7) 1_555 1_555 1_555 yes
C141 C146 C145 118.4(6) 1_555 1_555 1_555 yes

data_[N(PPh3)2]2_2_C6H12
_database_code_CSD               218973

_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C88 H72 Cl6 Ir4 N2 O10 P4 Sn2'
_chemical_formula_weight         2660.36

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86  (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares  (The Personal SDP, 1991)
;
_computing_molecular_graphics    'The Personal SDP (1991)'
_computing_publication_material  'The Personal SDP (1991)'

_cell_length_a                   11.096(1)
_cell_length_b                   15.007(1)
_cell_length_c                   27.976(3)
_cell_angle_alpha                104.69(1)
_cell_angle_beta                 93.39(1)
_cell_angle_gamma                90.39(1)
_cell_volume                     4497.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    223
_cell_measurement_reflns_used    124
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.113
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    6.73
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;  SADABS
;
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      223
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         178
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      46397
_diffrn_reflns_number_independent 21679
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_total_number_of_frames          2450
_time_per_frame_seconds          25
_frame_width_degrees             0.30
_detector_sample_distance_cm     5.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
IR 0 8 -2.066 7.9900 'International Tables Vol IV Table 2.2A'
SN 0 4 -.8730 1.4240 'International Tables Vol IV Table 2.2A'
CL 0 12 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
P 0 8 0.0900 0.0950 'International Tables Vol IV Table 2.2A'
O 0 20 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 176 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 144 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
IR1 0.29746(2) -0.23104(2) 0.25420(1) 1.00 0.0503(1) Uani IR
IR2 0.44529(2) -0.36017(1) 0.203169(8) 1.00 0.03725(9) Uani IR
IR3 0.50883(2) -0.26650(2) 0.299966(9) 1.00 0.0406(1) Uani IR
IR4 0.51125(2) -0.17548(1) 0.226017(9) 1.00 0.04579(9) Uani IR
SN1 0.42878(4) -0.44470(2) 0.27778(1) 1.00 0.0401(2) Uani SN
SN2 0.73062(4) -0.17100(3) 0.20024(2) 1.00 0.0522(2) Uani SN
CL1 0.2811(1) -0.56929(9) 0.23832(5) 1.00 0.0359(6) Uani CL
CL2 0.3481(1) -0.4461(1) 0.35670(5) 1.00 0.0534(6) Uani CL
CL3 0.6007(1) -0.5411(1) 0.28513(6) 1.00 0.0613(6) Uani CL
CL4 0.8059(2) -0.2968(1) 0.14005(7) 1.00 0.0931(9) Uani CL
CL5 0.7676(2) -0.0533(1) 0.15770(6) 1.00 0.0686(7) Uani CL
CL6 0.9056(1) -0.1505(1) 0.25853(5) 1.00 0.0493(6) Uani CL
P1 -0.0248(1) 0.1723(1) 0.41601(6) 1.00 0.0465(6) Uani P
P2 0.1832(1) 0.2994(1) 0.42393(6) 1.00 0.0416(6) Uani P
P3 -0.2427(1) 0.2109(1) 0.05359(6) 1.00 0.0436(7) Uani P
P4 0.0009(2) 0.2221(1) 0.09891(6) 1.00 0.0529(7) Uani P
O1 0.1144(4) -0.3473(3) 0.2911(2) 1.00 0.102(2) Uani O
O2 0.1533(5) -0.2205(4) 0.1594(2) 1.00 0.107(3) Uani O
O3 0.2415(5) -0.0536(4) 0.3288(2) 1.00 0.120(3) Uani O
O4 0.2637(4) -0.4767(3) 0.1287(2) 1.00 0.061(2) Uani O
O5 0.6590(4) -0.4760(3) 0.1659(2) 1.00 0.086(2) Uani O
O6 0.4194(6) -0.2079(4) 0.4029(2) 1.00 0.146(3) Uani O
O7 0.7658(4) -0.3227(3) 0.3201(2) 1.00 0.104(3) Uani O
O8 0.4616(4) 0.0101(3) 0.2072(2) 1.00 0.122(3) Uani O
O9 0.5911(4) -0.0645(3) 0.3309(2) 1.00 0.056(2) Uani O
O10 0.4398(5) -0.2642(3) 0.1178(2) 1.00 0.072(3) Uani O
N1 0.1040(4) 0.2193(3) 0.4344(2) 1.00 0.050(2) Uani N
N2 -0.1210(4) 0.1726(3) 0.0723(2) 1.00 0.054(2) Uani N
C1 0.1878(6) -0.3074(4) 0.2765(3) 1.00 0.067(3) Uani C
C2 0.2076(6) -0.2232(5) 0.1960(3) 1.00 0.090(3) Uani C
C3 0.2641(6) -0.1180(5) 0.3016(3) 1.00 0.083(3) Uani C
C4 0.3335(5) -0.4343(4) 0.1583(2) 1.00 0.047(3) Uani C
C5 0.5807(5) -0.4318(4) 0.1795(2) 1.00 0.047(3) Uani C
C6 0.4533(7) -0.2326(4) 0.3639(3) 1.00 0.080(4) Uani C
C7 0.6699(6) -0.3022(4) 0.3128(2) 1.00 0.053(3) Uani C
C8 0.4788(6) -0.0619(4) 0.2132(2) 1.00 0.073(3) Uani C
C9 0.5576(5) -0.1282(4) 0.2992(2) 1.00 0.066(3) Uani C
C10 0.4601(5) -0.2575(4) 0.1603(2) 1.00 0.045(3) Uani C
C101 -0.0175(6) 0.0528(4) 0.4183(2) 1.00 0.053(3) Uani C
C102 -0.1134(7) -0.0064(5) 0.3990(3) 1.00 0.071(4) Uani C
C103 -0.1059(9) -0.0986(5) 0.3996(3) 1.00 0.088(5) Uani C
C104 -0.0072(9) -0.1294(5) 0.4204(3) 1.00 0.106(5) Uani C
C105 0.0871(8) -0.0710(5) 0.4407(3) 1.00 0.108(4) Uani C
C106 0.0828(7) 0.0223(4) 0.4401(2) 1.00 0.080(3) Uani C
C111 -0.1399(5) 0.2250(4) 0.4564(2) 1.00 0.054(3) Uani C
C112 -0.1055(6) 0.2822(4) 0.5024(2) 1.00 0.058(3) Uani C
C113 -0.1948(7) 0.3218(5) 0.5346(2) 1.00 0.079(3) Uani C
C114 -0.3142(7) 0.3037(5) 0.5205(3) 1.00 0.093(3) Uani C
C115 -0.3485(6) 0.2480(5) 0.4750(3) 1.00 0.095(4) Uani C
C116 -0.2622(6) 0.2080(5) 0.4420(3) 1.00 0.062(3) Uani C
C121 -0.0776(5) 0.1740(4) 0.3544(2) 1.00 0.044(2) Uani C
C122 -0.1461(6) 0.2432(4) 0.3444(2) 1.00 0.055(3) Uani C
C123 -0.1842(6) 0.2440(5) 0.2960(3) 1.00 0.076(3) Uani C
C124 -0.1481(7) 0.1728(6) 0.2585(3) 1.00 0.091(4) Uani C
C125 -0.0779(8) 0.1056(6) 0.2666(3) 1.00 0.091(4) Uani C
C126 -0.0411(7) 0.1045(5) 0.3149(2) 1.00 0.087(4) Uani C
C201 0.3048(5) 0.2559(4) 0.3847(2) 1.00 0.048(2) Uani C
C202 0.3869(6) 0.3148(4) 0.3724(3) 1.00 0.078(3) Uani C
C203 0.4812(6) 0.2785(5) 0.3432(3) 1.00 0.097(3) Uani C
C204 0.4950(6) 0.1863(5) 0.3273(3) 1.00 0.085(3) Uani C
C205 0.4155(7) 0.1286(5) 0.3396(3) 1.00 0.104(4) Uani C
C206 0.3175(6) 0.1620(4) 0.3679(3) 1.00 0.082(3) Uani C
C211 0.0998(5) 0.3808(4) 0.3984(2) 1.00 0.033(2) Uani C
C212 0.0169(5) 0.4359(4) 0.4281(2) 1.00 0.048(3) Uani C
C213 -0.0536(6) 0.4961(4) 0.4097(3) 1.00 0.068(3) Uani C
C214 -0.0414(6) 0.5026(5) 0.3619(3) 1.00 0.074(3) Uani C
C215 0.0413(6) 0.4514(5) 0.3334(2) 1.00 0.076(3) Uani C
C216 0.1110(5) 0.3890(4) 0.3510(2) 1.00 0.050(3) Uani C
C221 0.2564(5) 0.3623(4) 0.4814(2) 1.00 0.044(3) Uani C
C222 0.2797(6) 0.3176(5) 0.5195(2) 1.00 0.076(3) Uani C
C223 0.3401(7) 0.3662(6) 0.5633(3) 1.00 0.093(4) Uani C
C224 0.3766(7) 0.4556(6) 0.5694(3) 1.00 0.069(4) Uani C
C225 0.3552(7) 0.4987(5) 0.5334(3) 1.00 0.064(4) Uani C
C226 0.2958(6) 0.4531(4) 0.4884(2) 1.00 0.054(3) Uani C
C301 -0.3451(5) 0.2354(4) 0.1031(2) 1.00 0.042(3) Uani C
C302 -0.4310(6) 0.3037(4) 0.1078(2) 1.00 0.071(3) Uani C
C303 -0.5048(6) 0.3170(5) 0.1464(3) 1.00 0.065(3) Uani C
C304 -0.4966(6) 0.2632(5) 0.1798(3) 1.00 0.057(3) Uani C
C305 -0.4141(7) 0.1950(5) 0.1749(2) 1.00 0.062(3) Uani C
C306 -0.3376(6) 0.1808(4) 0.1365(2) 1.00 0.048(3) Uani C
C311 -0.2217(6) 0.3102(4) 0.0296(2) 1.00 0.049(3) Uani C
C312 -0.2134(6) 0.3984(4) 0.0605(2) 1.00 0.057(3) Uani C
C313 -0.1822(7) 0.4728(5) 0.0430(3) 1.00 0.073(4) Uani C
C314 -0.1576(7) 0.4590(5) -0.0065(3) 1.00 0.099(4) Uani C
C315 -0.1642(8) 0.3716(5) -0.0378(3) 1.00 0.095(4) Uani C
C316 -0.1959(7) 0.2973(5) -0.0198(2) 1.00 0.072(3) Uani C
C321 -0.3126(6) 0.1217(4) 0.0038(2) 1.00 0.045(3) Uani C
C322 -0.4171(7) 0.1383(5) -0.0208(3) 1.00 0.063(4) Uani C
C323 -0.4697(8) 0.0702(6) -0.0593(3) 1.00 0.085(5) Uani C
C324 -0.4203(8) -0.0121(6) -0.0727(3) 1.00 0.068(4) Uani C
C325 -0.3125(8) -0.0302(6) -0.0486(4) 1.00 0.084(5) Uani C
C326 -0.2582(7) 0.0371(5) -0.0099(3) 1.00 0.070(4) Uani C
C401 -0.0150(5) 0.3337(4) 0.1400(2) 1.00 0.046(3) Uani C
C402 0.0241(6) 0.4155(4) 0.1300(3) 1.00 0.063(3) Uani C
C403 -0.0035(6) 0.4991(5) 0.1615(3) 1.00 0.068(4) Uani C
C404 -0.0695(6) 0.5027(5) 0.2014(3) 1.00 0.060(4) Uani C
C405 -0.1103(7) 0.4233(6) 0.2113(3) 1.00 0.074(4) Uani C
C406 -0.0824(6) 0.3385(5) 0.1809(2) 1.00 0.066(3) Uani C
C411 0.0682(5) 0.1503(4) 0.1349(2) 1.00 0.071(3) Uani C
C412 0.0342(6) 0.0566(4) 0.1236(3) 1.00 0.084(3) Uani C
C413 0.0893(7) 0.0003(5) 0.1492(3) 1.00 0.117(4) Uani C
C414 0.1763(7) 0.0356(5) 0.1858(3) 1.00 0.142(4) Uani C
C415 0.2097(7) 0.1243(6) 0.1977(3) 1.00 0.121(4) Uani C
C416 0.1555(6) 0.1835(5) 0.1717(3) 1.00 0.080(4) Uani C
C421 0.1044(6) 0.2318(4) 0.0530(2) 1.00 0.055(3) Uani C
C422 0.0733(7) 0.1905(5) 0.0036(3) 1.00 0.086(4) Uani C
C423 0.1518(7) 0.1941(7) -0.0324(3) 1.00 0.106(5) Uani C
C424 0.2603(7) 0.2397(7) -0.0193(3) 1.00 0.111(4) Uani C
C425 0.2928(7) 0.2814(6) 0.0292(3) 1.00 0.098(4) Uani C
C426 0.2154(6) 0.2772(5) 0.0658(3) 1.00 0.078(4) Uani C
C501 0.512(1) 0.5845(8) 0.0227(4) 1.00 0.146(5) Uiso C
C502 0.484(1) 0.5114(7) 0.0451(4) 1.00 0.117(4) Uiso C
C503 0.491(1) 0.5726(9) -0.0231(5) 1.00 0.164(5) Uiso C
C601 0.526(1) -0.018(1) 0.5362(5) 1.00 0.200(7) Uiso C
C602 0.391(2) 0.068(1) 0.4951(6) 1.00 0.238(8) Uiso C
C603 0.420(1) 0.010(1) 0.5284(5) 1.00 0.183(6) Uiso C
H1 -0.1856 0.0160 0.3849 1.00 0.0740 Uiso H
H2 -0.1722 -0.1411 0.3850 1.00 0.1002 Uiso H
H3 -0.0034 -0.1937 0.4209 1.00 0.0985 Uiso H
H4 0.1575 -0.0938 0.4556 1.00 0.0892 Uiso H
H5 0.1494 0.0644 0.4548 1.00 0.0640 Uiso H
H6 -0.0206 0.2950 0.5124 1.00 0.0510 Uiso H
H7 -0.1713 0.3620 0.5669 1.00 0.0654 Uiso H
H8 -0.3751 0.3307 0.5430 1.00 0.0745 Uiso H
H9 -0.4337 0.2359 0.4655 1.00 0.0784 Uiso H
H10 -0.2870 0.1692 0.4095 1.00 0.0633 Uiso H
H11 -0.1690 0.2930 0.3717 1.00 0.0573 Uiso H
H12 -0.2339 0.2928 0.2892 1.00 0.0734 Uiso H
H13 -0.1749 0.1714 0.2247 1.00 0.0914 Uiso H
H14 -0.0527 0.0576 0.2389 1.00 0.0877 Uiso H
H15 0.0095 0.0557 0.3211 1.00 0.0763 Uiso H
H16 0.3791 0.3810 0.3841 1.00 0.0600 Uiso H
H17 0.5377 0.3200 0.3340 1.00 0.0718 Uiso H
H18 0.5615 0.1619 0.3072 1.00 0.0715 Uiso H
H19 0.4264 0.0626 0.3287 1.00 0.0868 Uiso H
H20 0.2597 0.1197 0.3756 1.00 0.0679 Uiso H
H21 0.0094 0.4314 0.4618 1.00 0.0482 Uiso H
H22 -0.1114 0.5337 0.4301 1.00 0.0602 Uiso H
H23 -0.0923 0.5439 0.3485 1.00 0.0672 Uiso H
H24 0.0516 0.4588 0.3004 1.00 0.0647 Uiso H
H25 0.1676 0.3512 0.3300 1.00 0.0460 Uiso H
H26 0.2539 0.2540 0.5152 1.00 0.0640 Uiso H
H27 0.3566 0.3363 0.5898 1.00 0.0821 Uiso H
H28 0.4186 0.4884 0.6003 1.00 0.0814 Uiso H
H29 0.3813 0.5625 0.5386 1.00 0.0784 Uiso H
H30 0.2821 0.4844 0.4623 1.00 0.0585 Uiso H
H31 -0.4384 0.3412 0.0842 1.00 0.0585 Uiso H
H32 -0.5639 0.3653 0.1504 1.00 0.0643 Uiso H
H33 -0.5499 0.2739 0.2068 1.00 0.0646 Uiso H
H34 -0.4090 0.1568 0.1982 1.00 0.0642 Uiso H
H35 -0.2785 0.1326 0.1329 1.00 0.0509 Uiso H
H36 -0.2297 0.4080 0.0951 1.00 0.0547 Uiso H
H37 -0.1775 0.5343 0.0650 1.00 0.0723 Uiso H
H38 -0.1358 0.5112 -0.0191 1.00 0.0841 Uiso H
H39 -0.1466 0.3621 -0.0722 1.00 0.0862 Uiso H
H40 -0.2003 0.2358 -0.0418 1.00 0.0674 Uiso H
H41 -0.4542 0.1981 -0.0111 1.00 0.0880 Uiso H
H42 -0.5434 0.0826 -0.0767 1.00 0.1050 Uiso H
H43 -0.4591 -0.0598 -0.0994 1.00 0.0981 Uiso H
H44 -0.2759 -0.0900 -0.0591 1.00 0.1120 Uiso H
H45 -0.1839 0.0252 0.0073 1.00 0.0834 Uiso H
H46 0.0699 0.4138 0.1013 1.00 0.0579 Uiso H
H47 0.0247 0.5560 0.1551 1.00 0.0730 Uiso H
H48 -0.0879 0.5619 0.2230 1.00 0.0736 Uiso H
H49 -0.1585 0.4264 0.2395 1.00 0.0745 Uiso H
H50 -0.1101 0.2822 0.1882 1.00 0.0653 Uiso H
H51 -0.0280 0.0319 0.0976 1.00 0.0703 Uiso H
H52 0.0666 -0.0646 0.1414 1.00 0.0954 Uiso H
H53 0.2151 -0.0051 0.2037 1.00 0.1120 Uiso H
H54 0.2711 0.1478 0.2242 1.00 0.1129 Uiso H
H55 0.1799 0.2480 0.1799 1.00 0.0760 Uiso H
H56 -0.0042 0.1586 -0.0057 1.00 0.0749 Uiso H
H57 0.1298 0.1644 -0.0668 1.00 0.0953 Uiso H
H58 0.3150 0.2426 -0.0446 1.00 0.0949 Uiso H
H59 0.3700 0.3139 0.0380 1.00 0.0925 Uiso H
H60 0.2390 0.3059 0.1003 1.00 0.0705 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
IR1 0.0330(1) 0.0324(1) 0.0523(1) 0.0028(1) 0.0099(1) 0.0128(1) IR
IR2 0.0342(1) 0.0292(1) 0.0310(1) 0.00066(9) 0.0029(1) 0.00859(8) IR
IR3 0.0438(1) 0.0302(1) 0.0318(1) -0.0021(1) 0.0030(1) 0.00966(9) IR
IR4 0.0353(1) 0.0298(1) 0.0417(1) 0.00103(9) 0.0072(1) 0.01561(8) IR
SN1 0.0362(2) 0.0289(2) 0.0321(2) 0.0011(2) 0.0056(2) 0.0109(1) SN
SN2 0.0386(2) 0.0390(2) 0.0443(2) 0.0009(2) 0.0109(2) 0.0153(2) SN
CL1 0.0396(8) 0.0331(6) 0.0322(7) -0.0092(6) 0.0044(6) 0.0028(6) CL
CL2 0.0518(9) 0.0443(7) 0.0353(7) -0.0021(7) 0.0116(7) 0.0123(6) CL
CL3 0.0400(8) 0.0386(7) 0.0542(8) 0.0108(6) 0.0104(7) 0.0208(6) CL
CL4 0.089(1) 0.0451(9) 0.073(1) 0.0113(9) 0.0407(9) 0.0083(8) CL
CL5 0.058(1) 0.0477(7) 0.0551(8) -0.0047(7) 0.0139(7) 0.0256(6) CL
CL6 0.0257(7) 0.0648(9) 0.0416(8) 0.0014(7) -0.0124(7) 0.0182(7) CL
P1 0.0427(9) 0.0342(7) 0.0335(7) -0.0005(7) 0.0115(7) 0.0119(6) P
P2 0.0342(8) 0.0318(7) 0.0346(8) 0.0042(6) 0.0041(7) 0.0101(6) P
P3 0.0404(9) 0.0341(7) 0.0421(9) 0.0013(7) -0.0011(8) 0.0080(7) P
P4 0.0389(9) 0.0409(8) 0.0527(9) 0.0006(7) 0.0005(8) 0.0171(7) P
O1 0.058(3) 0.066(3) 0.118(4) -0.010(2) 0.014(3) 0.044(2) O
O2 0.083(4) 0.088(3) 0.099(4) 0.019(3) -0.018(3) 0.035(3) O
O3 0.113(4) 0.048(3) 0.147(5) -0.006(3) 0.066(3) -0.022(3) O
O4 0.063(3) 0.074(3) 0.058(3) -0.022(3) -0.010(3) 0.010(2) O
O5 0.063(3) 0.054(3) 0.073(3) 0.017(2) 0.027(2) 0.013(2) O
O6 0.227(6) 0.058(3) 0.060(3) -0.002(4) 0.072(3) 0.009(2) O
O7 0.047(3) 0.078(3) 0.147(4) -0.003(2) -0.035(3) 0.058(3) O
O8 0.072(3) 0.050(2) 0.133(4) 0.018(2) 0.023(3) 0.052(2) O
O9 0.070(3) 0.040(2) 0.056(3) -0.009(2) 0.000(2) 0.004(2) O
O10 0.110(4) 0.063(3) 0.044(3) -0.016(3) -0.014(3) 0.021(2) O
N1 0.043(3) 0.039(2) 0.039(3) 0.003(2) 0.004(2) 0.016(2) N
N2 0.041(3) 0.040(2) 0.058(3) 0.002(2) -0.008(3) 0.020(2) N
C1 0.050(4) 0.042(3) 0.069(4) 0.008(3) 0.002(4) 0.019(3) C
C2 0.053(4) 0.054(4) 0.083(4) 0.016(3) 0.021(4) 0.030(3) C
C3 0.049(4) 0.055(4) 0.098(5) -0.009(3) 0.037(3) 0.007(4) C
C4 0.040(3) 0.045(3) 0.036(3) 0.000(3) 0.003(3) 0.010(3) C
C5 0.039(3) 0.044(3) 0.044(3) -0.003(3) 0.004(3) 0.007(3) C
C6 0.109(6) 0.039(3) 0.059(4) -0.013(4) 0.022(4) 0.017(3) C
C7 0.078(5) 0.039(3) 0.047(4) -0.011(3) -0.011(4) 0.011(3) C
C8 0.051(4) 0.049(3) 0.057(4) 0.010(3) 0.014(3) 0.027(3) C
C9 0.039(3) 0.041(3) 0.061(3) 0.005(3) 0.016(3) 0.026(2) C
C10 0.032(3) 0.046(3) 0.044(3) -0.004(3) -0.010(3) 0.019(2) C
C101 0.068(4) 0.036(3) 0.032(3) -0.006(3) 0.012(3) 0.012(2) C
C102 0.090(5) 0.042(4) 0.070(5) -0.013(4) -0.002(4) 0.016(3) C
C103 0.150(8) 0.049(4) 0.077(5) -0.028(5) -0.021(5) 0.028(3) C
C104 0.143(8) 0.046(4) 0.085(5) 0.005(5) -0.002(6) 0.029(3) C
C105 0.113(7) 0.053(4) 0.088(5) 0.012(4) 0.007(5) 0.037(3) C
C106 0.076(5) 0.049(3) 0.059(4) 0.008(3) 0.011(4) 0.027(3) C
C111 0.047(3) 0.040(3) 0.039(3) 0.000(3) 0.015(3) 0.012(2) C
C112 0.058(4) 0.043(3) 0.040(3) 0.002(3) 0.008(3) 0.015(3) C
C113 0.082(5) 0.049(4) 0.050(4) 0.012(4) 0.020(4) 0.013(3) C
C114 0.078(5) 0.063(4) 0.067(4) 0.001(4) 0.042(3) 0.016(3) C
C115 0.049(4) 0.081(5) 0.089(5) -0.002(4) 0.027(4) 0.025(4) C
C116 0.048(4) 0.062(4) 0.059(4) -0.008(3) 0.013(3) 0.005(3) C
C121 0.036(3) 0.043(3) 0.037(3) -0.007(3) 0.004(3) 0.013(2) C
C122 0.043(4) 0.054(3) 0.061(4) -0.015(3) -0.007(3) 0.020(3) C
C123 0.052(4) 0.082(4) 0.076(4) -0.020(4) -0.016(4) 0.042(3) C
C124 0.089(5) 0.113(5) 0.059(4) -0.039(4) -0.013(4) 0.049(3) C
C125 0.106(6) 0.099(5) 0.039(4) -0.013(5) 0.000(4) 0.029(3) C
C126 0.097(6) 0.070(4) 0.045(4) 0.000(4) 0.019(4) 0.020(3) C
C201 0.036(3) 0.037(3) 0.040(3) 0.004(3) 0.007(3) 0.012(2) C
C202 0.045(4) 0.043(3) 0.083(4) 0.008(3) 0.016(3) 0.027(3) C
C203 0.040(4) 0.079(4) 0.088(4) 0.001(3) 0.029(3) 0.037(3) C
C204 0.053(4) 0.059(4) 0.084(5) 0.004(4) 0.030(4) 0.013(4) C
C205 0.071(5) 0.047(4) 0.115(6) 0.013(4) 0.049(4) 0.003(4) C
C206 0.062(4) 0.037(3) 0.087(5) 0.001(3) 0.036(3) 0.011(3) C
C211 0.027(3) 0.033(3) 0.030(3) -0.002(2) -0.003(2) 0.008(2) C
C212 0.041(3) 0.042(3) 0.046(4) 0.001(3) -0.004(3) 0.009(3) C
C213 0.060(4) 0.044(3) 0.059(4) 0.019(3) 0.003(4) 0.011(3) C
C214 0.045(4) 0.057(4) 0.085(5) 0.009(3) -0.014(4) 0.029(3) C
C215 0.048(4) 0.086(4) 0.052(4) 0.001(4) -0.006(3) 0.036(3) C
C216 0.037(3) 0.050(3) 0.041(3) 0.000(3) -0.002(3) 0.017(3) C
C221 0.027(3) 0.045(3) 0.038(3) 0.009(3) 0.000(3) 0.008(3) C
C222 0.059(4) 0.071(4) 0.046(4) 0.022(4) -0.001(3) 0.019(3) C
C223 0.073(5) 0.105(6) 0.047(4) 0.031(4) -0.013(4) 0.024(4) C
C224 0.056(5) 0.103(6) 0.049(4) 0.010(4) -0.021(4) -0.001(4) C
C225 0.064(5) 0.075(5) 0.063(5) -0.006(4) -0.015(4) 0.002(4) C
C226 0.054(4) 0.053(4) 0.051(4) -0.007(3) -0.008(3) 0.011(3) C
C301 0.041(3) 0.039(3) 0.033(3) 0.000(3) -0.001(3) 0.007(2) C
C302 0.050(4) 0.053(4) 0.060(4) 0.012(3) 0.010(3) 0.017(3) C
C303 0.054(4) 0.055(4) 0.063(4) -0.003(3) 0.012(4) 0.006(3) C
C304 0.067(5) 0.056(4) 0.046(4) -0.010(4) 0.007(4) -0.001(3) C
C305 0.073(5) 0.063(4) 0.040(4) -0.014(4) -0.001(4) 0.016(3) C
C306 0.056(4) 0.042(3) 0.041(3) -0.007(3) -0.008(3) 0.014(3) C
C311 0.047(4) 0.044(3) 0.035(3) 0.004(3) -0.002(3) 0.011(3) C
C312 0.051(4) 0.040(3) 0.059(4) 0.002(3) -0.003(3) 0.015(3) C
C313 0.074(5) 0.055(4) 0.069(5) 0.000(4) -0.006(4) 0.019(3) C
C314 0.088(6) 0.061(4) 0.094(5) -0.005(4) -0.005(5) 0.049(3) C
C315 0.114(7) 0.073(5) 0.055(4) 0.001(5) -0.001(5) 0.031(3) C
C316 0.082(5) 0.051(4) 0.054(4) -0.001(4) -0.001(4) 0.021(3) C
C321 0.047(4) 0.038(3) 0.045(4) -0.003(3) -0.002(3) 0.002(3) C
C322 0.075(5) 0.061(5) 0.082(6) 0.013(4) -0.036(4) -0.014(4) C
C323 0.074(6) 0.090(6) 0.102(7) 0.006(5) -0.026(5) -0.005(6) C
C324 0.082(6) 0.089(6) 0.071(5) -0.023(5) 0.003(5) -0.026(5) C
C325 0.101(7) 0.060(5) 0.112(7) 0.010(5) -0.004(6) -0.036(5) C
C326 0.070(5) 0.047(4) 0.093(6) 0.008(4) -0.005(5) -0.012(4) C
C401 0.027(3) 0.055(3) 0.046(4) -0.005(3) -0.006(3) 0.012(3) C
C402 0.046(4) 0.045(3) 0.066(4) 0.000(3) 0.009(3) 0.013(3) C
C403 0.055(4) 0.046(4) 0.091(6) -0.001(4) -0.004(4) 0.006(4) C
C404 0.041(4) 0.073(5) 0.070(5) 0.008(4) -0.009(4) -0.010(4) C
C405 0.054(4) 0.092(5) 0.051(4) 0.005(4) 0.004(4) 0.006(4) C
C406 0.061(4) 0.070(4) 0.049(4) -0.011(4) 0.000(4) 0.020(3) C
C411 0.032(3) 0.058(3) 0.067(4) 0.007(3) 0.004(3) 0.031(3) C
C412 0.048(4) 0.047(3) 0.105(5) 0.005(3) -0.001(4) 0.036(3) C
C413 0.060(5) 0.069(4) 0.148(6) 0.009(4) -0.016(5) 0.063(4) C
C414 0.056(5) 0.102(5) 0.177(6) -0.008(4) -0.027(5) 0.098(4) C
C415 0.071(5) 0.102(5) 0.154(6) -0.021(4) -0.048(5) 0.083(4) C
C416 0.051(4) 0.076(4) 0.088(5) -0.009(4) -0.019(4) 0.039(4) C
C421 0.044(4) 0.054(4) 0.043(4) 0.002(3) 0.002(3) 0.011(3) C
C422 0.055(4) 0.086(5) 0.067(5) 0.006(4) 0.005(4) 0.026(4) C
C423 0.076(6) 0.123(7) 0.059(5) 0.010(5) 0.016(4) 0.018(5) C
C424 0.061(5) 0.132(7) 0.068(5) 0.007(5) 0.020(4) 0.028(5) C
C425 0.060(5) 0.113(6) 0.079(5) -0.010(5) 0.017(4) 0.021(5) C
C426 0.050(4) 0.074(5) 0.068(5) 0.003(4) 0.012(4) 0.015(4) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)]  (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P =   0.0300
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         21679
_refine_ls_number_parameters     1015
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_obs          0.062
_refine_ls_wR_factor_obs         0.079
_conventional_R1_(I>2\s(I))      0.038
_refine_ls_shift/esd_max         0.078
_refine_ls_shift/esd_mean        0.014
_refine_ls_goodness_of_fit_all   0.948
_refine_ls_goodness_of_fit_obs   0.948
_refine_diff_density_max         1.357
_refine_diff_density_min         -.937
_refine_diff_density_esd         0.531

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
IR1 IR2 2.720(1) 1_555 1_555 yes
IR1 IR3 2.726(1) 1_555 1_555 yes
IR1 IR4 2.733(1) 1_555 1_555 yes
IR1 C1 1.901(7) 1_555 1_555 yes
IR1 C2 1.888(7) 1_555 1_555 yes
IR1 C3 1.923(7) 1_555 1_555 yes
IR2 IR1 2.720(1) 1_555 1_555 yes
IR2 IR3 2.763(1) 1_555 1_555 yes
IR2 IR4 2.765(1) 1_555 1_555 yes
IR2 SN1 2.717(1) 1_555 1_555 yes
IR2 C4 1.855(5) 1_555 1_555 yes
IR2 C5 1.906(6) 1_555 1_555 yes
IR2 C10 2.190(7) 1_555 1_555 yes
IR3 IR1 2.726(1) 1_555 1_555 yes
IR3 IR2 2.763(1) 1_555 1_555 yes
IR3 IR4 2.754(1) 1_555 1_555 yes
IR3 SN1 2.718(1) 1_555 1_555 yes
IR3 C6 1.873(7) 1_555 1_555 yes
IR3 C7 1.909(7) 1_555 1_555 yes
IR3 C9 2.147(6) 1_555 1_555 yes
IR4 IR1 2.733(1) 1_555 1_555 yes
IR4 IR2 2.765(1) 1_555 1_555 yes
IR4 IR3 2.754(1) 1_555 1_555 yes
IR4 SN2 2.584(1) 1_555 1_555 yes
IR4 C8 1.861(7) 1_555 1_555 yes
IR4 C9 2.023(6) 1_555 1_555 yes
IR4 C10 1.984(5) 1_555 1_555 yes
SN1 IR2 2.717(1) 1_555 1_555 yes
SN1 IR3 2.718(1) 1_555 1_555 yes
SN1 CL1 2.469(1) 1_555 1_555 yes
SN1 CL2 2.436(2) 1_555 1_555 yes
SN1 CL3 2.432(2) 1_555 1_555 yes
SN2 IR4 2.584(1) 1_555 1_555 yes
SN2 CL4 2.382(2) 1_555 1_555 yes
SN2 CL5 2.412(2) 1_555 1_555 yes
SN2 CL6 2.426(1) 1_555 1_555 yes
CL1 SN1 2.469(1) 1_555 1_555 yes
CL2 SN1 2.436(2) 1_555 1_555 yes
CL3 SN1 2.432(2) 1_555 1_555 yes
CL4 SN2 2.382(2) 1_555 1_555 yes
CL5 SN2 2.412(2) 1_555 1_555 yes
CL6 SN2 2.426(1) 1_555 1_555 yes
P1 N1 1.588(5) 1_555 1_555 yes
P1 C101 1.813(6) 1_555 1_555 yes
P1 C111 1.807(6) 1_555 1_555 yes
P1 C121 1.795(6) 1_555 1_555 yes
P2 N1 1.581(5) 1_555 1_555 yes
P2 C201 1.810(6) 1_555 1_555 yes
P2 C211 1.800(6) 1_555 1_555 yes
P2 C221 1.789(5) 1_555 1_555 yes
P3 N2 1.582(5) 1_555 1_555 yes
P3 C301 1.810(6) 1_555 1_555 yes
P3 C311 1.802(7) 1_555 1_555 yes
P3 C321 1.802(6) 1_555 1_555 yes
P4 N2 1.589(5) 1_555 1_555 yes
P4 C401 1.791(6) 1_555 1_555 yes
P4 C411 1.791(7) 1_555 1_555 yes
P4 C421 1.804(7) 1_555 1_555 yes
O1 C1 1.161(9) 1_555 1_555 yes
O2 C2 1.167(9) 1_555 1_555 yes
O3 C3 1.109(8) 1_555 1_555 yes
O4 C4 1.156(7) 1_555 1_555 yes
O5 C5 1.121(7) 1_555 1_555 yes
O6 C6 1.147(9) 1_555 1_555 yes
O7 C7 1.131(9) 1_555 1_555 yes
O8 C8 1.150(8) 1_555 1_555 yes
O9 C9 1.168(6) 1_555 1_555 yes
O10 C10 1.176(8) 1_555 1_555 yes
N1 P1 1.588(5) 1_555 1_555 yes
N1 P2 1.581(5) 1_555 1_555 yes
N2 P3 1.582(5) 1_555 1_555 yes
N2 P4 1.589(5) 1_555 1_555 yes
C1 IR1 1.901(7) 1_555 1_555 yes
C1 O1 1.161(9) 1_555 1_555 yes
C2 IR1 1.888(7) 1_555 1_555 yes
C2 O2 1.167(9) 1_555 1_555 yes
C3 IR1 1.923(7) 1_555 1_555 yes
C3 O3 1.109(8) 1_555 1_555 yes
C4 IR2 1.855(5) 1_555 1_555 yes
C4 O4 1.156(7) 1_555 1_555 yes
C5 IR2 1.906(6) 1_555 1_555 yes
C5 O5 1.121(7) 1_555 1_555 yes
C6 IR3 1.873(7) 1_555 1_555 yes
C6 O6 1.147(9) 1_555 1_555 yes
C7 IR3 1.909(7) 1_555 1_555 yes
C7 O7 1.131(9) 1_555 1_555 yes
C8 IR4 1.861(7) 1_555 1_555 yes
C8 O8 1.150(8) 1_555 1_555 yes
C9 IR3 2.147(6) 1_555 1_555 yes
C9 IR4 2.023(6) 1_555 1_555 yes
C9 O9 1.168(6) 1_555 1_555 yes
C10 IR2 2.190(7) 1_555 1_555 yes
C10 IR4 1.984(5) 1_555 1_555 yes
C10 O10 1.176(8) 1_555 1_555 yes
C101 P1 1.813(6) 1_555 1_555 yes
C101 C102 1.374(9) 1_555 1_555 yes
C101 C106 1.373(10) 1_555 1_555 yes
C102 C101 1.374(9) 1_555 1_555 yes
C102 C103 1.392(11) 1_555 1_555 yes
C103 C102 1.392(11) 1_555 1_555 yes
C103 C104 1.349(13) 1_555 1_555 yes
C104 C103 1.349(13) 1_555 1_555 yes
C104 C105 1.360(12) 1_555 1_555 yes
C105 C104 1.360(12) 1_555 1_555 yes
C105 C106 1.405(10) 1_555 1_555 yes
C106 C101 1.373(10) 1_555 1_555 yes
C106 C105 1.405(10) 1_555 1_555 yes
C111 P1 1.807(6) 1_555 1_555 yes
C111 C112 1.383(7) 1_555 1_555 yes
C111 C116 1.395(9) 1_555 1_555 yes
C112 C111 1.383(7) 1_555 1_555 yes
C112 C113 1.411(9) 1_555 1_555 yes
C113 C112 1.411(9) 1_555 1_555 yes
C113 C114 1.365(10) 1_555 1_555 yes
C114 C113 1.365(10) 1_555 1_555 yes
C114 C115 1.364(9) 1_555 1_555 yes
C115 C114 1.364(9) 1_555 1_555 yes
C115 C116 1.402(10) 1_555 1_555 yes
C116 C111 1.395(9) 1_555 1_555 yes
C116 C115 1.402(10) 1_555 1_555 yes
C121 P1 1.795(6) 1_555 1_555 yes
C121 C122 1.365(9) 1_555 1_555 yes
C121 C126 1.395(8) 1_555 1_555 yes
C122 C121 1.365(9) 1_555 1_555 yes
C122 C123 1.397(10) 1_555 1_555 yes
C123 C122 1.397(10) 1_555 1_555 yes
C123 C124 1.374(10) 1_555 1_555 yes
C124 C123 1.374(10) 1_555 1_555 yes
C124 C125 1.335(12) 1_555 1_555 yes
C125 C124 1.335(12) 1_555 1_555 yes
C125 C126 1.394(10) 1_555 1_555 yes
C126 C121 1.395(8) 1_555 1_555 yes
C126 C125 1.394(10) 1_555 1_555 yes
C201 P2 1.810(6) 1_555 1_555 yes
C201 C202 1.381(9) 1_555 1_555 yes
C201 C206 1.380(8) 1_555 1_555 yes
C202 C201 1.381(9) 1_555 1_555 yes
C202 C203 1.394(9) 1_555 1_555 yes
C203 C202 1.394(9) 1_555 1_555 yes
C203 C204 1.355(10) 1_555 1_555 yes
C204 C203 1.355(10) 1_555 1_555 yes
C204 C205 1.351(11) 1_555 1_555 yes
C205 C204 1.351(11) 1_555 1_555 yes
C205 C206 1.403(10) 1_555 1_555 yes
C206 C201 1.380(8) 1_555 1_555 yes
C206 C205 1.403(10) 1_555 1_555 yes
C211 P2 1.800(6) 1_555 1_555 yes
C211 C212 1.405(8) 1_555 1_555 yes
C211 C216 1.373(9) 1_555 1_555 yes
C212 C211 1.405(8) 1_555 1_555 yes
C212 C213 1.376(10) 1_555 1_555 yes
C213 C212 1.376(10) 1_555 1_555 yes
C213 C214 1.379(11) 1_555 1_555 yes
C214 C213 1.379(11) 1_555 1_555 yes
C214 C215 1.362(9) 1_555 1_555 yes
C215 C214 1.362(9) 1_555 1_555 yes
C215 C216 1.385(10) 1_555 1_555 yes
C216 C211 1.373(9) 1_555 1_555 yes
C216 C215 1.385(10) 1_555 1_555 yes
C221 P2 1.789(5) 1_555 1_555 yes
C221 C222 1.410(10) 1_555 1_555 yes
C221 C226 1.390(9) 1_555 1_555 yes
C222 C221 1.410(10) 1_555 1_555 yes
C222 C223 1.388(9) 1_555 1_555 yes
C223 C222 1.388(9) 1_555 1_555 yes
C223 C224 1.364(12) 1_555 1_555 yes
C224 C223 1.364(12) 1_555 1_555 yes
C224 C225 1.341(12) 1_555 1_555 yes
C225 C224 1.341(12) 1_555 1_555 yes
C225 C226 1.394(9) 1_555 1_555 yes
C226 C221 1.390(9) 1_555 1_555 yes
C226 C225 1.394(9) 1_555 1_555 yes
C301 P3 1.810(6) 1_555 1_555 yes
C301 C302 1.391(9) 1_555 1_555 yes
C301 C306 1.391(9) 1_555 1_555 yes
C302 C301 1.391(9) 1_555 1_555 yes
C302 C303 1.369(10) 1_555 1_555 yes
C303 C302 1.369(10) 1_555 1_555 yes
C303 C304 1.381(11) 1_555 1_555 yes
C304 C303 1.381(11) 1_555 1_555 yes
C304 C305 1.365(10) 1_555 1_555 yes
C305 C304 1.365(10) 1_555 1_555 yes
C305 C306 1.383(10) 1_555 1_555 yes
C306 C301 1.391(9) 1_555 1_555 yes
C306 C305 1.383(10) 1_555 1_555 yes
C311 P3 1.802(7) 1_555 1_555 yes
C311 C312 1.385(8) 1_555 1_555 yes
C311 C316 1.393(9) 1_555 1_555 yes
C312 C311 1.385(8) 1_555 1_555 yes
C312 C313 1.379(11) 1_555 1_555 yes
C313 C312 1.379(11) 1_555 1_555 yes
C313 C314 1.390(11) 1_555 1_555 yes
C314 C313 1.390(11) 1_555 1_555 yes
C314 C315 1.379(9) 1_555 1_555 yes
C315 C314 1.379(9) 1_555 1_555 yes
C315 C316 1.385(12) 1_555 1_555 yes
C316 C311 1.393(9) 1_555 1_555 yes
C316 C315 1.385(12) 1_555 1_555 yes
C321 P3 1.802(6) 1_555 1_555 yes
C321 C322 1.370(10) 1_555 1_555 yes
C321 C326 1.384(9) 1_555 1_555 yes
C322 C321 1.370(10) 1_555 1_555 yes
C322 C323 1.379(11) 1_555 1_555 yes
C323 C322 1.379(11) 1_555 1_555 yes
C323 C324 1.329(12) 1_555 1_555 yes
C324 C323 1.329(12) 1_555 1_555 yes
C324 C325 1.400(13) 1_555 1_555 yes
C325 C324 1.400(13) 1_555 1_555 yes
C325 C326 1.385(11) 1_555 1_555 yes
C326 C321 1.384(9) 1_555 1_555 yes
C326 C325 1.385(11) 1_555 1_555 yes
C401 P4 1.791(6) 1_555 1_555 yes
C401 C402 1.399(10) 1_555 1_555 yes
C401 C406 1.391(10) 1_555 1_555 yes
C402 C401 1.399(10) 1_555 1_555 yes
C402 C403 1.387(9) 1_555 1_555 yes
C403 C402 1.387(9) 1_555 1_555 yes
C403 C404 1.360(11) 1_555 1_555 yes
C404 C403 1.360(11) 1_555 1_555 yes
C404 C405 1.369(12) 1_555 1_555 yes
C405 C404 1.369(12) 1_555 1_555 yes
C405 C406 1.388(10) 1_555 1_555 yes
C406 C401 1.391(10) 1_555 1_555 yes
C406 C405 1.388(10) 1_555 1_555 yes
C411 P4 1.791(7) 1_555 1_555 yes
C411 C412 1.405(9) 1_555 1_555 yes
C411 C416 1.365(9) 1_555 1_555 yes
C412 C411 1.405(9) 1_555 1_555 yes
C412 C413 1.365(12) 1_555 1_555 yes
C413 C412 1.365(12) 1_555 1_555 yes
C413 C414 1.365(11) 1_555 1_555 yes
C414 C413 1.365(11) 1_555 1_555 yes
C414 C415 1.332(11) 1_555 1_555 yes
C415 C414 1.332(11) 1_555 1_555 yes
C415 C416 1.401(13) 1_555 1_555 yes
C416 C411 1.365(9) 1_555 1_555 yes
C416 C415 1.401(13) 1_555 1_555 yes
C421 P4 1.804(7) 1_555 1_555 yes
C421 C422 1.384(9) 1_555 1_555 yes
C421 C426 1.387(9) 1_555 1_555 yes
C422 C421 1.384(9) 1_555 1_555 yes
C422 C423 1.381(12) 1_555 1_555 yes
C423 C422 1.381(12) 1_555 1_555 yes
C423 C424 1.364(12) 1_555 1_555 yes
C424 C423 1.364(12) 1_555 1_555 yes
C424 C425 1.367(11) 1_555 1_555 yes
C425 C424 1.367(11) 1_555 1_555 yes
C425 C426 1.388(12) 1_555 1_555 yes
C426 C421 1.387(9) 1_555 1_555 yes
C426 C425 1.388(12) 1_555 1_555 yes
C501 C502 1.436(18) 1_555 1_555 yes
C501 C503 1.254(18) 1_555 1_555 yes
C502 C501 1.436(18) 1_555 1_555 yes
C502 C503 1.295(16) 1_555 -1_665 yes
C503 C501 1.254(18) 1_555 1_555 yes
C503 C502 1.295(16) 1_555 -1_665 yes
C601 C602 1.393(23) 1_555 -1_656 yes
C601 C603 1.280(22) 1_555 1_555 yes
C602 C601 1.393(23) 1_555 -1_656 yes
C602 C603 1.454(26) 1_555 1_555 yes
C603 C601 1.280(22) 1_555 1_555 yes
C603 C602 1.454(26) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
IR2 IR1 IR3 61.0(1) 1_555 1_555 1_555 yes
IR2 IR1 IR4 60.9(1) 1_555 1_555 1_555 yes
IR2 IR1 C1 100.5(2) 1_555 1_555 1_555 yes
IR2 IR1 C2 92.6(2) 1_555 1_555 1_555 yes
IR2 IR1 C3 154.1(2) 1_555 1_555 1_555 yes
IR3 IR1 IR4 60.6(1) 1_555 1_555 1_555 yes
IR3 IR1 C1 100.8(2) 1_555 1_555 1_555 yes
IR3 IR1 C2 149.8(2) 1_555 1_555 1_555 yes
IR3 IR1 C3 96.9(2) 1_555 1_555 1_555 yes
IR4 IR1 C1 157.9(2) 1_555 1_555 1_555 yes
IR4 IR1 C2 94.8(2) 1_555 1_555 1_555 yes
IR4 IR1 C3 97.4(2) 1_555 1_555 1_555 yes
C1 IR1 C2 98.2(3) 1_555 1_555 1_555 yes
C1 IR1 C3 96.7(3) 1_555 1_555 1_555 yes
C2 IR1 C3 104.0(3) 1_555 1_555 1_555 yes
IR1 IR2 IR3 59.6(1) 1_555 1_555 1_555 yes
IR1 IR2 IR4 59.8(1) 1_555 1_555 1_555 yes
IR1 IR2 SN1 86.4(1) 1_555 1_555 1_555 yes
IR1 IR2 C4 100.4(2) 1_555 1_555 1_555 yes
IR1 IR2 C5 164.8(2) 1_555 1_555 1_555 yes
IR1 IR2 C10 81.1(1) 1_555 1_555 1_555 yes
IR3 IR2 IR4 59.8(1) 1_555 1_555 1_555 yes
IR3 IR2 SN1 59.4(1) 1_555 1_555 1_555 yes
IR3 IR2 C4 148.3(2) 1_555 1_555 1_555 yes
IR3 IR2 C5 106.5(2) 1_555 1_555 1_555 yes
IR3 IR2 C10 105.2(1) 1_555 1_555 1_555 yes
IR4 IR2 SN1 119.1(1) 1_555 1_555 1_555 yes
IR4 IR2 C4 134.6(2) 1_555 1_555 1_555 yes
IR4 IR2 C5 109.0(2) 1_555 1_555 1_555 yes
IR4 IR2 C10 45.4(1) 1_555 1_555 1_555 yes
SN1 IR2 C4 97.7(2) 1_555 1_555 1_555 yes
SN1 IR2 C5 91.4(2) 1_555 1_555 1_555 yes
SN1 IR2 C10 164.0(1) 1_555 1_555 1_555 yes
C4 IR2 C5 94.9(2) 1_555 1_555 1_555 yes
C4 IR2 C10 94.5(2) 1_555 1_555 1_555 yes
C5 IR2 C10 98.0(3) 1_555 1_555 1_555 yes
IR1 IR3 IR2 59.4(1) 1_555 1_555 1_555 yes
IR1 IR3 IR4 59.8(1) 1_555 1_555 1_555 yes
IR1 IR3 SN1 86.3(1) 1_555 1_555 1_555 yes
IR1 IR3 C6 94.9(2) 1_555 1_555 1_555 yes
IR1 IR3 C7 163.5(2) 1_555 1_555 1_555 yes
IR1 IR3 C9 84.0(2) 1_555 1_555 1_555 yes
IR2 IR3 IR4 60.1(1) 1_555 1_555 1_555 yes
IR2 IR3 SN1 59.4(1) 1_555 1_555 1_555 yes
IR2 IR3 C6 143.5(2) 1_555 1_555 1_555 yes
IR2 IR3 C7 105.4(2) 1_555 1_555 1_555 yes
IR2 IR3 C9 106.9(2) 1_555 1_555 1_555 yes
IR4 IR3 SN1 119.4(1) 1_555 1_555 1_555 yes
IR4 IR3 C6 131.9(2) 1_555 1_555 1_555 yes
IR4 IR3 C7 108.1(2) 1_555 1_555 1_555 yes
IR4 IR3 C9 46.8(2) 1_555 1_555 1_555 yes
SN1 IR3 C6 96.4(2) 1_555 1_555 1_555 yes
SN1 IR3 C7 91.1(2) 1_555 1_555 1_555 yes
SN1 IR3 C9 166.1(2) 1_555 1_555 1_555 yes
C6 IR3 C7 101.6(3) 1_555 1_555 1_555 yes
C6 IR3 C9 94.4(3) 1_555 1_555 1_555 yes
C7 IR3 C9 95.3(3) 1_555 1_555 1_555 yes
IR1 IR4 IR2 59.3(1) 1_555 1_555 1_555 yes
IR1 IR4 IR3 59.6(1) 1_555 1_555 1_555 yes
IR1 IR4 SN2 163.2(1) 1_555 1_555 1_555 yes
IR1 IR4 C8 104.5(2) 1_555 1_555 1_555 yes
IR1 IR4 C9 86.2(2) 1_555 1_555 1_555 yes
IR1 IR4 C10 84.4(2) 1_555 1_555 1_555 yes
IR2 IR4 IR3 60.1(1) 1_555 1_555 1_555 yes
IR2 IR4 SN2 105.4(1) 1_555 1_555 1_555 yes
IR2 IR4 C8 145.4(2) 1_555 1_555 1_555 yes
IR2 IR4 C9 110.7(2) 1_555 1_555 1_555 yes
IR2 IR4 C10 51.8(2) 1_555 1_555 1_555 yes
IR3 IR4 SN2 108.1(1) 1_555 1_555 1_555 yes
IR3 IR4 C8 141.9(2) 1_555 1_555 1_555 yes
IR3 IR4 C9 50.6(2) 1_555 1_555 1_555 yes
IR3 IR4 C10 111.9(2) 1_555 1_555 1_555 yes
SN2 IR4 C8 92.1(2) 1_555 1_555 1_555 yes
SN2 IR4 C9 94.0(2) 1_555 1_555 1_555 yes
SN2 IR4 C10 90.8(2) 1_555 1_555 1_555 yes
C8 IR4 C9 97.3(2) 1_555 1_555 1_555 yes
C8 IR4 C10 99.4(3) 1_555 1_555 1_555 yes
C9 IR4 C10 162.5(3) 1_555 1_555 1_555 yes
IR2 SN1 IR3 61.1(1) 1_555 1_555 1_555 yes
IR2 SN1 CL1 100.1(1) 1_555 1_555 1_555 yes
IR2 SN1 CL2 148.5(1) 1_555 1_555 1_555 yes
IR2 SN1 CL3 112.5(1) 1_555 1_555 1_555 yes
IR3 SN1 CL1 152.2(1) 1_555 1_555 1_555 yes
IR3 SN1 CL2 99.0(1) 1_555 1_555 1_555 yes
IR3 SN1 CL3 108.2(1) 1_555 1_555 1_555 yes
CL1 SN1 CL2 87.6(1) 1_555 1_555 1_555 yes
CL1 SN1 CL3 97.7(1) 1_555 1_555 1_555 yes
CL2 SN1 CL3 96.4(1) 1_555 1_555 1_555 yes
IR4 SN2 CL4 120.4(1) 1_555 1_555 1_555 yes
IR4 SN2 CL5 113.4(1) 1_555 1_555 1_555 yes
IR4 SN2 CL6 123.3(1) 1_555 1_555 1_555 yes
CL4 SN2 CL5 97.1(1) 1_555 1_555 1_555 yes
CL4 SN2 CL6 96.5(1) 1_555 1_555 1_555 yes
CL5 SN2 CL6 101.5(1) 1_555 1_555 1_555 yes
N1 P1 C101 107.9(3) 1_555 1_555 1_555 yes
N1 P1 C111 111.4(2) 1_555 1_555 1_555 yes
N1 P1 C121 115.7(3) 1_555 1_555 1_555 yes
C101 P1 C111 107.1(3) 1_555 1_555 1_555 yes
C101 P1 C121 107.7(3) 1_555 1_555 1_555 yes
C111 P1 C121 106.7(3) 1_555 1_555 1_555 yes
N1 P2 C201 112.3(3) 1_555 1_555 1_555 yes
N1 P2 C211 114.9(3) 1_555 1_555 1_555 yes
N1 P2 C221 108.0(3) 1_555 1_555 1_555 yes
C201 P2 C211 108.9(3) 1_555 1_555 1_555 yes
C201 P2 C221 105.0(3) 1_555 1_555 1_555 yes
C211 P2 C221 107.3(3) 1_555 1_555 1_555 yes
N2 P3 C301 109.4(3) 1_555 1_555 1_555 yes
N2 P3 C311 113.9(3) 1_555 1_555 1_555 yes
N2 P3 C321 108.1(3) 1_555 1_555 1_555 yes
C301 P3 C311 110.8(3) 1_555 1_555 1_555 yes
C301 P3 C321 107.4(3) 1_555 1_555 1_555 yes
C311 P3 C321 106.9(3) 1_555 1_555 1_555 yes
N2 P4 C401 115.6(3) 1_555 1_555 1_555 yes
N2 P4 C411 107.7(3) 1_555 1_555 1_555 yes
N2 P4 C421 109.6(3) 1_555 1_555 1_555 yes
C401 P4 C411 107.1(3) 1_555 1_555 1_555 yes
C401 P4 C421 108.7(3) 1_555 1_555 1_555 yes
C411 P4 C421 107.8(3) 1_555 1_555 1_555 yes
P1 N1 P2 136.8(3) 1_555 1_555 1_555 yes
P3 N2 P4 132.4(3) 1_555 1_555 1_555 yes
IR1 C1 O1 174.1(5) 1_555 1_555 1_555 yes
IR1 C2 O2 178.3(6) 1_555 1_555 1_555 yes
IR1 C3 O3 178.0(6) 1_555 1_555 1_555 yes
IR2 C4 O4 176.1(6) 1_555 1_555 1_555 yes
IR2 C5 O5 178.0(6) 1_555 1_555 1_555 yes
IR3 C6 O6 177.0(6) 1_555 1_555 1_555 yes
IR3 C7 O7 179.2(7) 1_555 1_555 1_555 yes
IR4 C8 O8 177.0(5) 1_555 1_555 1_555 yes
IR3 C9 IR4 82.6(2) 1_555 1_555 1_555 yes
IR3 C9 O9 131.6(5) 1_555 1_555 1_555 yes
IR4 C9 O9 145.7(5) 1_555 1_555 1_555 yes
IR2 C10 IR4 82.8(2) 1_555 1_555 1_555 yes
IR2 C10 O10 130.4(4) 1_555 1_555 1_555 yes
IR4 C10 O10 146.8(5) 1_555 1_555 1_555 yes
P1 C101 C102 119.6(5) 1_555 1_555 1_555 yes
P1 C101 C106 119.9(5) 1_555 1_555 1_555 yes
C102 C101 C106 120.5(6) 1_555 1_555 1_555 yes
C101 C102 C103 119.3(7) 1_555 1_555 1_555 yes
C102 C103 C104 120.5(8) 1_555 1_555 1_555 yes
C103 C104 C105 120.6(7) 1_555 1_555 1_555 yes
C104 C105 C106 120.2(8) 1_555 1_555 1_555 yes
C101 C106 C105 118.8(6) 1_555 1_555 1_555 yes
P1 C111 C112 119.2(5) 1_555 1_555 1_555 yes
P1 C111 C116 120.9(4) 1_555 1_555 1_555 yes
C112 C111 C116 120.0(6) 1_555 1_555 1_555 yes
C111 C112 C113 119.5(6) 1_555 1_555 1_555 yes
C112 C113 C114 120.2(6) 1_555 1_555 1_555 yes
C113 C114 C115 120.5(6) 1_555 1_555 1_555 yes
C114 C115 C116 120.8(6) 1_555 1_555 1_555 yes
C111 C116 C115 119.0(6) 1_555 1_555 1_555 yes
P1 C121 C122 122.7(4) 1_555 1_555 1_555 yes
P1 C121 C126 118.3(5) 1_555 1_555 1_555 yes
C122 C121 C126 118.9(6) 1_555 1_555 1_555 yes
C121 C122 C123 121.7(6) 1_555 1_555 1_555 yes
C122 C123 C124 117.2(7) 1_555 1_555 1_555 yes
C123 C124 C125 122.9(7) 1_555 1_555 1_555 yes
C124 C125 C126 119.7(7) 1_555 1_555 1_555 yes
C121 C126 C125 119.5(7) 1_555 1_555 1_555 yes
P2 C201 C202 121.4(4) 1_555 1_555 1_555 yes
P2 C201 C206 119.1(5) 1_555 1_555 1_555 yes
C202 C201 C206 119.5(6) 1_555 1_555 1_555 yes
C201 C202 C203 119.6(6) 1_555 1_555 1_555 yes
C202 C203 C204 121.1(7) 1_555 1_555 1_555 yes
C203 C204 C205 119.4(7) 1_555 1_555 1_555 yes
C204 C205 C206 121.5(7) 1_555 1_555 1_555 yes
C201 C206 C205 118.9(7) 1_555 1_555 1_555 yes
P2 C211 C212 117.7(5) 1_555 1_555 1_555 yes
P2 C211 C216 123.0(4) 1_555 1_555 1_555 yes
C212 C211 C216 119.2(6) 1_555 1_555 1_555 yes
C211 C212 C213 120.3(6) 1_555 1_555 1_555 yes
C212 C213 C214 119.4(6) 1_555 1_555 1_555 yes
C213 C214 C215 120.5(7) 1_555 1_555 1_555 yes
C214 C215 C216 120.7(7) 1_555 1_555 1_555 yes
C211 C216 C215 119.8(5) 1_555 1_555 1_555 yes
P2 C221 C222 119.3(4) 1_555 1_555 1_555 yes
P2 C221 C226 121.4(5) 1_555 1_555 1_555 yes
C222 C221 C226 119.3(5) 1_555 1_555 1_555 yes
C221 C222 C223 118.8(7) 1_555 1_555 1_555 yes
C222 C223 C224 120.7(8) 1_555 1_555 1_555 yes
C223 C224 C225 121.0(7) 1_555 1_555 1_555 yes
C224 C225 C226 120.8(7) 1_555 1_555 1_555 yes
C221 C226 C225 119.5(7) 1_555 1_555 1_555 yes
P3 C301 C302 122.9(5) 1_555 1_555 1_555 yes
P3 C301 C306 117.1(4) 1_555 1_555 1_555 yes
C302 C301 C306 119.9(6) 1_555 1_555 1_555 yes
C301 C302 C303 118.7(7) 1_555 1_555 1_555 yes
C302 C303 C304 121.3(7) 1_555 1_555 1_555 yes
C303 C304 C305 120.4(7) 1_555 1_555 1_555 yes
C304 C305 C306 119.5(7) 1_555 1_555 1_555 yes
C301 C306 C305 120.2(6) 1_555 1_555 1_555 yes
P3 C311 C312 121.4(5) 1_555 1_555 1_555 yes
P3 C311 C316 119.2(4) 1_555 1_555 1_555 yes
C312 C311 C316 118.8(6) 1_555 1_555 1_555 yes
C311 C312 C313 121.1(6) 1_555 1_555 1_555 yes
C312 C313 C314 119.5(6) 1_555 1_555 1_555 yes
C313 C314 C315 120.3(8) 1_555 1_555 1_555 yes
C314 C315 C316 119.7(7) 1_555 1_555 1_555 yes
C311 C316 C315 120.6(6) 1_555 1_555 1_555 yes
P3 C321 C322 120.2(5) 1_555 1_555 1_555 yes
P3 C321 C326 119.2(5) 1_555 1_555 1_555 yes
C322 C321 C326 120.6(6) 1_555 1_555 1_555 yes
C321 C322 C323 120.1(7) 1_555 1_555 1_555 yes
C322 C323 C324 120.7(8) 1_555 1_555 1_555 yes
C323 C324 C325 120.3(7) 1_555 1_555 1_555 yes
C324 C325 C326 120.1(8) 1_555 1_555 1_555 yes
C321 C326 C325 118.3(7) 1_555 1_555 1_555 yes
P4 C401 C402 123.5(5) 1_555 1_555 1_555 yes
P4 C401 C406 117.0(5) 1_555 1_555 1_555 yes
C402 C401 C406 119.0(6) 1_555 1_555 1_555 yes
C401 C402 C403 119.2(7) 1_555 1_555 1_555 yes
C402 C403 C404 121.1(7) 1_555 1_555 1_555 yes
C403 C404 C405 120.5(7) 1_555 1_555 1_555 yes
C404 C405 C406 119.8(7) 1_555 1_555 1_555 yes
C401 C406 C405 120.4(7) 1_555 1_555 1_555 yes
P4 C411 C412 119.2(5) 1_555 1_555 1_555 yes
P4 C411 C416 121.6(5) 1_555 1_555 1_555 yes
C412 C411 C416 119.2(7) 1_555 1_555 1_555 yes
C411 C412 C413 119.6(6) 1_555 1_555 1_555 yes
C412 C413 C414 119.8(7) 1_555 1_555 1_555 yes
C413 C414 C415 122.0(9) 1_555 1_555 1_555 yes
C414 C415 C416 119.5(8) 1_555 1_555 1_555 yes
C411 C416 C415 120.0(7) 1_555 1_555 1_555 yes
P4 C421 C422 119.0(5) 1_555 1_555 1_555 yes
P4 C421 C426 122.0(5) 1_555 1_555 1_555 yes
C422 C421 C426 119.1(6) 1_555 1_555 1_555 yes
C421 C422 C423 120.6(7) 1_555 1_555 1_555 yes
C422 C423 C424 119.7(7) 1_555 1_555 1_555 yes
C423 C424 C425 120.8(8) 1_555 1_555 1_555 yes
C424 C425 C426 120.0(7) 1_555 1_555 1_555 yes
C421 C426 C425 119.8(6) 1_555 1_555 1_555 yes
C502 C501 C503 119.4(11) 1_555 1_555 1_555 yes
C501 C502 C503 119.6(11) 1_555 1_555 -1_665 yes
C501 C503 C502 108.9(13) 1_555 1_555 -1_665 yes
C602 C601 C603 132.8(14) -1_656 1_555 1_555 yes
C601 C602 C603 87.4(14) -1_656 1_555 1_555 yes
C601 C603 C602 123.6(16) 1_555 1_555 1_555 yes

data_[NMe2(CH2Ph)2]_3_CH2Cl2
_database_code_CSD               218974

_audit_creation_method           'from The Personal SDP version 2.1.1'

_chemical_formula_sum            'C32 H22 Cl5 Ir6 N O15 Sn'
_chemical_formula_weight         2109.68

_computing_data_collection       'SMART (Bruker)'
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_solution    
; SHELXS-86  (Sheldrick, 1986) as implemented in The Personal SDP
;
_computing_structure_refinement  
; Full-matrix least-squares  (The Personal SDP, 1991)
;
_computing_molecular_graphics    'The Personal SDP (1991)'
_computing_publication_material  'The Personal SDP (1991)'

_cell_length_a                   10.321(1)
_cell_length_b                   15.465(2)
_cell_length_c                   15.482(2)
_cell_angle_alpha                85.64(1)
_cell_angle_beta                 81.15(1)
_cell_angle_gamma                78.11(1)
_cell_volume                     2386.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    223
_cell_measurement_reflns_used    62
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow-orange
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.025
_exptl_crystal_density_diffrn    2.935
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    17.46
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;  SADABS
;
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_T_max  1.000

_diffrn_ambient_temperature      223
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'SMART CCD area detector'
_diffrn_measurement_device       'SMART (Bruker)'
_diffrn_measurement_method       omega
_diffrn_standards_number         182
_diffrn_standards_decay_%        0.00

_diffrn_reflns_number_total      30518
_diffrn_reflns_number_independent 11832
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_total_number_of_frames          2450
_time_per_frame_seconds          20
_frame_width_degrees             0.30
_detector_sample_distance_cm     4.00
_diffrn_reflns_reduction_process SAINT

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
IR 0 12 -2.066 7.9900 'International Tables Vol IV Table 2.2A'
SN 0 2 -.8730 1.4240 'International Tables Vol IV Table 2.2A'
CL 0 10 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
O 0 30 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 2 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 64 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 44 0.0000 0.0000 'International Tables Vol IV Table 2.2A'

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
IR1 0.06762(2) 0.18055(1) 0.18112(2) 1.00 0.02665(8) Uani IR
IR2 0.10185(2) 0.09711(1) 0.34688(1) 1.00 0.02296(8) Uani IR
IR3 0.32600(2) 0.13808(1) 0.23443(2) 1.00 0.02415(8) Uani IR
IR4 0.26320(2) 0.04710(1) 0.10393(2) 1.00 0.02576(8) Uani IR
IR5 0.29626(2) -0.03620(1) 0.26684(2) 1.00 0.02575(8) Uani IR
IR6 0.04428(2) 0.00513(1) 0.21496(2) 1.00 0.02428(8) Uani IR
SN 0.12899(4) 0.27297(2) 0.30894(3) 1.00 0.0303(2) Uani SN
CL1 0.2296(2) 0.3096(1) 0.4283(1) 1.00 0.0421(7) Uani CL
CL2 0.1803(2) 0.4024(1) 0.2231(1) 1.00 0.0588(9) Uani CL
CL3 -0.0858(2) 0.3558(1) 0.3717(1) 1.00 0.0595(8) Uani CL
CL4 0.309(2) 0.611(2) 0.009(2) 0.50 0.26(1) Uiso CL
CL5 0.1661(8) 0.5256(5) -0.0954(6) 0.50 0.105(2) Uiso CL
CL6 0.1897(8) 0.6490(5) 0.0206(6) 0.50 0.106(3) Uiso CL
CL7 0.266(2) 0.512(2) -0.084(2) 0.50 0.26(1) Uiso CL
O1 0.1242(6) 0.3174(3) 0.0404(4) 1.00 0.069(3) Uani O
O2 -0.2297(5) 0.2551(4) 0.2205(4) 1.00 0.073(3) Uani O
O3 -0.1835(4) 0.1516(4) 0.4322(3) 1.00 0.060(2) Uani O
O4 0.2276(4) 0.0818(3) 0.5121(3) 1.00 0.047(2) Uani O
O5 0.4970(5) 0.1377(4) 0.3757(3) 1.00 0.055(2) Uani O
O6 0.4633(5) 0.2648(3) 0.1181(4) 1.00 0.076(3) Uani O
O7 0.3814(5) 0.1639(3) -0.0384(3) 1.00 0.055(2) Uani O
O8 0.3162(4) -0.1168(3) -0.0021(3) 1.00 0.043(2) Uani O
O9 0.4529(5) -0.0796(4) 0.4182(4) 1.00 0.077(3) Uani O
O10 0.3827(5) -0.2191(3) 0.1981(4) 1.00 0.059(2) Uani O
O11 -0.2549(4) 0.0410(4) 0.2643(4) 1.00 0.068(3) Uani O
O12 0.0610(5) -0.1760(3) 0.1486(3) 1.00 0.044(2) Uani O
O13 -0.0088(4) 0.0919(3) 0.0302(3) 1.00 0.039(2) Uani O
O14 0.0594(4) -0.0906(3) 0.3975(3) 1.00 0.037(2) Uani O
O15 0.5561(4) -0.0026(3) 0.1484(3) 1.00 0.036(2) Uani O
N 0.1521(4) -0.3763(3) 0.3517(3) 1.00 0.034(1) Uiso N
C1 0.1033(7) 0.2666(4) 0.0952(4) 1.00 0.041(3) Uani C
C2 -0.1153(6) 0.2290(4) 0.2060(5) 1.00 0.044(3) Uani C
C3 -0.0753(6) 0.1327(4) 0.4012(4) 1.00 0.033(2) Uani C
C4 0.1771(6) 0.0892(4) 0.4509(4) 1.00 0.030(2) Uani C
C5 0.4330(6) 0.1401(4) 0.3229(5) 1.00 0.040(3) Uani C
C6 0.4081(6) 0.2197(4) 0.1610(4) 1.00 0.039(3) Uani C
C7 0.3352(6) 0.1181(4) 0.0131(4) 1.00 0.032(2) Uani C
C8 0.2990(6) -0.0560(4) 0.0371(4) 1.00 0.035(2) Uani C
C9 0.3936(6) -0.0628(5) 0.3612(4) 1.00 0.043(3) Uani C
C10 0.3502(6) -0.1526(4) 0.2262(4) 1.00 0.038(2) Uani C
C11 -0.1443(6) 0.0276(4) 0.2445(5) 1.00 0.039(3) Uani C
C12 0.0510(5) -0.1057(4) 0.1723(4) 1.00 0.030(2) Uani C
C13 0.0482(6) 0.0856(4) 0.0877(4) 1.00 0.035(3) Uani C
C14 0.0960(5) -0.0388(4) 0.3441(4) 1.00 0.031(2) Uani C
C15 0.4416(5) 0.0212(4) 0.1724(4) 1.00 0.028(2) Uani C
C101 0.0112(6) -0.3930(4) 0.3646(4) 1.00 0.039(3) Uani C
C102 -0.0837(6) -0.3288(4) 0.3134(4) 1.00 0.040(3) Uani C
C103 -0.1521(6) -0.2489(4) 0.3490(5) 1.00 0.046(3) Uani C
C104 -0.2396(7) -0.1912(5) 0.3037(5) 1.00 0.061(4) Uani C
C105 -0.2645(7) -0.2111(5) 0.2247(6) 1.00 0.063(4) Uani C
C106 -0.2014(7) -0.2895(5) 0.1892(5) 1.00 0.056(3) Uani C
C107 -0.1087(7) -0.3493(5) 0.2323(5) 1.00 0.043(3) Uani C
C111 0.2336(6) -0.4482(4) 0.4067(4) 1.00 0.037(3) Uani C
C112 0.3799(6) -0.4483(4) 0.3965(5) 1.00 0.051(3) Uani C
C113 0.4255(7) -0.3954(5) 0.4463(6) 1.00 0.060(4) Uani C
C114 0.5610(9) -0.3947(6) 0.4339(8) 1.00 0.101(5) Uani C
C115 0.6472(8) -0.4501(7) 0.3748(8) 1.00 0.153(6) Uani C
C116 0.5995(9) -0.5036(8) 0.3279(8) 1.00 0.135(6) Uani C
C117 0.4664(8) -0.5034(6) 0.3375(6) 1.00 0.084(4) Uani C
C121 0.2124(6) -0.3793(4) 0.2567(4) 1.00 0.038(3) Uani C
C131 0.1526(7) -0.2879(4) 0.3824(5) 1.00 0.043(3) Uani C
C201 0.170(2) 0.555(1) 0.012(1) 1.00 0.163(8) Uiso C
H1 -0.0238 -0.3889 0.4264 1.00 0.0436 Uiso H
H2 0.0146 -0.4522 0.3467 1.00 0.0436 Uiso H
H3 -0.1374 -0.2342 0.4061 1.00 0.0516 Uiso H
H4 -0.2846 -0.1352 0.3283 1.00 0.0680 Uiso H
H5 -0.3272 -0.1697 0.1935 1.00 0.0700 Uiso H
H6 -0.2210 -0.3039 0.1333 1.00 0.0706 Uiso H
H7 -0.0625 -0.4042 0.2061 1.00 0.0571 Uiso H
H8 0.2228 -0.5053 0.3901 1.00 0.0437 Uiso H
H9 0.1973 -0.4401 0.4678 1.00 0.0437 Uiso H
H10 0.3646 -0.3590 0.4895 1.00 0.0821 Uiso H
H11 0.5956 -0.3555 0.4665 1.00 0.1271 Uiso H
H12 0.7424 -0.4505 0.3671 1.00 0.1560 Uiso H
H13 0.6608 -0.5425 0.2869 1.00 0.1309 Uiso H
H14 0.4323 -0.5415 0.3033 1.00 0.0867 Uiso H
H15 0.2130 -0.4368 0.2353 1.00 0.0447 Uiso H
H16 0.1597 -0.3336 0.2230 1.00 0.0447 Uiso H
H17 0.3033 -0.3696 0.2506 1.00 0.0447 Uiso H
H18 0.1141 -0.2846 0.4436 1.00 0.0562 Uiso H
H19 0.2439 -0.2787 0.3757 1.00 0.0562 Uiso H
H20 0.1002 -0.2427 0.3481 1.00 0.0562 Uiso H

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
IR1 0.0352(1) 0.0229(1) 0.0267(1) 0.00129(9) -0.00471(9) -0.00514(9) IR
IR2 0.02779(9) 0.02492(9) 0.0214(1) -0.00401(8) 0.00186(8) -0.00631(8) IR
IR3 0.03022(9) 0.0279(1) 0.0260(1) -0.00901(8) 0.00145(9) -0.00736(9) IR
IR4 0.0356(1) 0.0250(1) 0.0211(1) -0.00395(8) 0.00161(9) -0.00576(9) IR
IR5 0.0293(1) 0.02444(9) 0.0260(1) -0.00017(8) -0.00217(9) -0.00365(9) IR
IR6 0.02675(9) 0.0276(1) 0.0316(1) -0.00571(8) -0.00131(9) -0.00929(9) IR
SN 0.0485(2) 0.0233(2) 0.0301(2) -0.0057(2) 0.0006(2) -0.0102(2) SN
CL1 0.081(1) 0.0453(8) 0.0396(9) -0.0202(7) -0.0106(8) -0.0148(7) CL
CL2 0.122(1) 0.0306(7) 0.046(1) -0.0251(8) -0.002(1) -0.0040(8) CL
CL3 0.063(1) 0.0507(9) 0.069(1) 0.0141(9) 0.0033(9) -0.0293(8) CL
O1 0.116(4) 0.050(3) 0.045(3) -0.011(3) -0.007(3) 0.004(3) O
O2 0.050(3) 0.072(3) 0.100(5) 0.018(3) -0.013(3) -0.017(3) O
O3 0.039(2) 0.085(3) 0.053(3) -0.001(2) 0.012(2) -0.014(3) O
O4 0.052(2) 0.068(3) 0.041(3) -0.010(2) -0.008(2) -0.007(2) O
O5 0.052(2) 0.118(4) 0.067(3) -0.012(2) -0.024(2) -0.042(3) O
O6 0.094(3) 0.064(3) 0.084(4) -0.046(2) 0.031(3) -0.007(3) O
O7 0.074(3) 0.049(3) 0.037(3) -0.014(2) 0.007(2) 0.005(2) O
O8 0.058(2) 0.041(2) 0.055(3) -0.012(2) 0.006(2) -0.025(2) O
O9 0.063(3) 0.110(4) 0.052(3) 0.012(3) -0.018(3) 0.000(3) O
O10 0.067(3) 0.022(2) 0.081(4) -0.004(2) 0.014(3) -0.011(2) O
O11 0.030(2) 0.097(4) 0.130(5) -0.014(2) 0.001(3) -0.049(3) O
O12 0.070(3) 0.033(2) 0.051(3) -0.014(2) -0.005(2) -0.008(2) O
O13 0.054(2) 0.039(2) 0.042(3) -0.004(2) -0.014(2) -0.004(2) O
O14 0.042(2) 0.035(2) 0.039(3) -0.010(2) 0.005(2) -0.006(2) O
O15 0.034(2) 0.046(2) 0.036(2) -0.005(2) 0.005(2) -0.012(2) O
C1 0.066(4) 0.033(3) 0.026(3) 0.003(3) -0.010(3) 0.001(3) C
C2 0.050(3) 0.034(3) 0.054(4) 0.005(3) -0.011(3) -0.005(3) C
C3 0.041(3) 0.037(3) 0.027(3) -0.005(2) 0.000(3) -0.006(3) C
C4 0.039(3) 0.036(3) 0.023(3) -0.005(2) 0.002(2) -0.008(2) C
C5 0.031(3) 0.057(4) 0.045(4) -0.005(3) 0.005(3) -0.019(3) C
C6 0.063(4) 0.041(3) 0.035(4) -0.023(3) 0.005(3) -0.009(3) C
C7 0.044(3) 0.031(3) 0.027(3) -0.001(2) -0.002(3) -0.009(2) C
C8 0.036(3) 0.039(3) 0.032(3) -0.010(2) 0.004(3) -0.001(3) C
C9 0.038(3) 0.059(4) 0.029(3) 0.007(3) -0.010(3) 0.001(3) C
C10 0.036(3) 0.031(3) 0.042(4) -0.009(2) 0.000(3) 0.008(3) C
C11 0.034(3) 0.046(3) 0.065(4) -0.010(2) -0.005(3) -0.019(3) C
C12 0.033(3) 0.035(3) 0.031(3) -0.006(2) -0.003(2) -0.004(3) C
C13 0.045(3) 0.030(3) 0.038(4) -0.002(3) -0.004(3) -0.006(3) C
C14 0.037(3) 0.026(3) 0.029(3) -0.006(2) 0.005(2) -0.002(2) C
C15 0.034(3) 0.033(3) 0.023(3) -0.004(2) 0.005(2) -0.010(2) C
C101 0.043(3) 0.037(3) 0.037(4) -0.008(3) -0.001(3) 0.004(3) C
C102 0.037(3) 0.048(3) 0.038(4) -0.008(3) 0.004(3) -0.006(3) C
C103 0.045(3) 0.051(4) 0.040(4) -0.003(3) -0.003(3) 0.000(3) C
C104 0.056(4) 0.068(5) 0.052(5) 0.008(4) -0.007(4) -0.003(4) C
C105 0.045(4) 0.074(5) 0.066(5) 0.000(4) -0.011(4) 0.008(4) C
C106 0.072(4) 0.080(5) 0.047(4) -0.023(4) -0.021(3) 0.004(4) C
C107 0.054(4) 0.058(4) 0.046(4) -0.014(3) -0.005(3) -0.016(3) C
C111 0.054(3) 0.028(3) 0.036(4) -0.009(3) -0.004(3) -0.001(3) C
C112 0.047(3) 0.044(4) 0.064(5) -0.012(3) -0.013(3) 0.016(4) C
C113 0.088(4) 0.066(5) 0.087(5) -0.030(3) -0.055(3) 0.018(4) C
C114 0.112(6) 0.092(6) 0.16(1) -0.053(5) -0.070(6) 0.046(7) C
C115 0.063(5) 0.165(8) 0.20(1) -0.054(5) -0.056(5) 0.123(7) C
C116 0.060(5) 0.17(1) 0.108(8) -0.007(6) 0.004(6) 0.057(7) C
C117 0.047(4) 0.106(7) 0.068(6) 0.008(5) 0.000(4) 0.012(5) C
C121 0.046(3) 0.038(3) 0.037(4) -0.013(3) 0.004(3) -0.004(3) C
C131 0.064(4) 0.027(3) 0.063(5) -0.005(3) -0.009(3) -0.017(3) C

_refine_special_details          
;weight = (4*F~o~^2^)/[\s^2^(F~o~^2^)]  (refinement on F^2^)
\s(F~o~^2^) = [\s^2^(F~o~^2^) + (P*F~o~^2^)^2^]^(1/2)^
P =   0.0300
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         11832
_refine_ls_number_parameters     534
_refine_ls_number_constraints    0
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_obs          0.045
_refine_ls_wR_factor_obs         0.071
_conventional_R1_(I>2\s(I))      0.028
_refine_ls_shift/esd_max         0.088
_refine_ls_shift/esd_mean        0.003
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   0.994
_refine_diff_density_max         2.514
_refine_diff_density_min         -2.321
_refine_diff_density_esd         0.541

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
IR1 IR2 2.822(1) 1_555 1_555 yes
IR1 IR3 2.846(1) 1_555 1_555 yes
IR1 IR4 2.771(1) 1_555 1_555 yes
IR1 IR6 2.776(1) 1_555 1_555 yes
IR1 SN 2.748(1) 1_555 1_555 yes
IR1 C1 1.859(6) 1_555 1_555 yes
IR1 C2 1.874(6) 1_555 1_555 yes
IR1 C13 2.196(7) 1_555 1_555 yes
IR2 IR3 2.825(1) 1_555 1_555 yes
IR2 IR5 2.780(1) 1_555 1_555 yes
IR2 IR6 2.777(1) 1_555 1_555 yes
IR2 SN 2.800(1) 1_555 1_555 yes
IR2 C3 1.880(5) 1_555 1_555 yes
IR2 C4 1.878(6) 1_555 1_555 yes
IR2 C14 2.120(6) 1_555 1_555 yes
IR3 IR4 2.774(1) 1_555 1_555 yes
IR3 IR5 2.775(1) 1_555 1_555 yes
IR3 SN 2.777(1) 1_555 1_555 yes
IR3 C5 1.893(7) 1_555 1_555 yes
IR3 C6 1.879(7) 1_555 1_555 yes
IR3 C15 2.153(5) 1_555 1_555 yes
IR4 IR5 2.780(1) 1_555 1_555 yes
IR4 IR6 2.779(1) 1_555 1_555 yes
IR4 C7 1.875(6) 1_555 1_555 yes
IR4 C8 1.907(6) 1_555 1_555 yes
IR4 C13 2.224(6) 1_555 1_555 yes
IR4 C15 2.215(6) 1_555 1_555 yes
IR5 IR6 2.774(1) 1_555 1_555 yes
IR5 C9 1.872(7) 1_555 1_555 yes
IR5 C10 1.896(6) 1_555 1_555 yes
IR5 C14 2.229(5) 1_555 1_555 yes
IR5 C15 2.204(5) 1_555 1_555 yes
IR6 C11 1.895(6) 1_555 1_555 yes
IR6 C12 1.868(6) 1_555 1_555 yes
IR6 C13 2.249(6) 1_555 1_555 yes
IR6 C14 2.172(6) 1_555 1_555 yes
SN CL1 2.409(2) 1_555 1_555 yes
SN CL2 2.423(2) 1_555 1_555 yes
SN CL3 2.420(2) 1_555 1_555 yes
CL4 CL6 1.245(24) 1_555 1_555 yes
CL4 CL7 2.325(42) 1_555 1_555 yes
CL4 C201 1.811(35) 1_555 1_555 yes
CL5 CL7 1.047(27) 1_555 1_555 yes
CL5 C201 1.769(24) 1_555 1_555 yes
CL6 C201 1.530(23) 1_555 1_555 yes
CL7 C201 1.751(33) 1_555 1_555 yes
O1 C1 1.139(8) 1_555 1_555 yes
O2 C2 1.159(8) 1_555 1_555 yes
O3 C3 1.133(7) 1_555 1_555 yes
O4 C4 1.137(8) 1_555 1_555 yes
O5 C5 1.121(9) 1_555 1_555 yes
O6 C6 1.108(9) 1_555 1_555 yes
O7 C7 1.141(7) 1_555 1_555 yes
O8 C8 1.127(8) 1_555 1_555 yes
O9 C9 1.133(9) 1_555 1_555 yes
O10 C10 1.114(7) 1_555 1_555 yes
O11 C11 1.116(7) 1_555 1_555 yes
O12 C12 1.153(8) 1_555 1_555 yes
O13 C13 1.127(8) 1_555 1_555 yes
O14 C14 1.181(7) 1_555 1_555 yes
O15 C15 1.173(6) 1_555 1_555 yes
N C101 1.510(8) 1_555 1_555 yes
N C111 1.536(8) 1_555 1_555 yes
N C121 1.507(8) 1_555 1_555 yes
N C131 1.481(8) 1_555 1_555 yes
C101 C102 1.514(9) 1_555 1_555 yes
C102 C103 1.398(9) 1_555 1_555 yes
C102 C107 1.392(11) 1_555 1_555 yes
C103 C104 1.369(10) 1_555 1_555 yes
C104 C105 1.358(13) 1_555 1_555 yes
C105 C106 1.364(11) 1_555 1_555 yes
C106 C107 1.398(10) 1_555 1_555 yes
C111 C112 1.493(9) 1_555 1_555 yes
C112 C113 1.362(12) 1_555 1_555 yes
C112 C117 1.383(11) 1_555 1_555 yes
C113 C114 1.384(12) 1_555 1_555 yes
C114 C115 1.384(15) 1_555 1_555 yes
C115 C116 1.352(18) 1_555 1_555 yes
C116 C117 1.359(13) 1_555 1_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
IR2 IR1 IR3 59.8(1) 1_555 1_555 1_555 yes
IR2 IR1 IR4 89.5(1) 1_555 1_555 1_555 yes
IR2 IR1 IR6 59.5(1) 1_555 1_555 1_555 yes
IR2 IR1 SN 60.3(1) 1_555 1_555 1_555 yes
IR2 IR1 C1 149.9(2) 1_555 1_555 1_555 yes
IR2 IR1 C2 97.7(2) 1_555 1_555 1_555 yes
IR2 IR1 C13 111.2(2) 1_555 1_555 1_555 yes
IR3 IR1 IR4 59.2(1) 1_555 1_555 1_555 yes
IR3 IR1 IR6 89.3(1) 1_555 1_555 1_555 yes
IR3 IR1 SN 59.5(1) 1_555 1_555 1_555 yes
IR3 IR1 C1 97.1(2) 1_555 1_555 1_555 yes
IR3 IR1 C2 149.5(2) 1_555 1_555 1_555 yes
IR3 IR1 C13 110.4(2) 1_555 1_555 1_555 yes
IR4 IR1 IR6 60.1(1) 1_555 1_555 1_555 yes
IR4 IR1 SN 118.7(1) 1_555 1_555 1_555 yes
IR4 IR1 C1 94.6(2) 1_555 1_555 1_555 yes
IR4 IR1 C2 147.2(2) 1_555 1_555 1_555 yes
IR4 IR1 C13 51.6(2) 1_555 1_555 1_555 yes
IR6 IR1 SN 119.8(1) 1_555 1_555 1_555 yes
IR6 IR1 C1 145.7(2) 1_555 1_555 1_555 yes
IR6 IR1 C2 96.4(2) 1_555 1_555 1_555 yes
IR6 IR1 C13 52.2(2) 1_555 1_555 1_555 yes
SN IR1 C1 92.0(2) 1_555 1_555 1_555 yes
SN IR1 C2 92.2(2) 1_555 1_555 1_555 yes
SN IR1 C13 168.8(2) 1_555 1_555 1_555 yes
C1 IR1 C2 94.9(3) 1_555 1_555 1_555 yes
C1 IR1 C13 94.4(3) 1_555 1_555 1_555 yes
C2 IR1 C13 96.4(3) 1_555 1_555 1_555 yes
IR1 IR2 IR3 60.5(1) 1_555 1_555 1_555 yes
IR1 IR2 IR5 89.6(1) 1_555 1_555 1_555 yes
IR1 IR2 IR6 59.4(1) 1_555 1_555 1_555 yes
IR1 IR2 SN 58.5(1) 1_555 1_555 1_555 yes
IR1 IR2 C3 97.3(2) 1_555 1_555 1_555 yes
IR1 IR2 C4 149.4(2) 1_555 1_555 1_555 yes
IR1 IR2 C14 109.7(2) 1_555 1_555 1_555 yes
IR3 IR2 IR5 59.3(1) 1_555 1_555 1_555 yes
IR3 IR2 IR6 89.7(1) 1_555 1_555 1_555 yes
IR3 IR2 SN 59.2(1) 1_555 1_555 1_555 yes
IR3 IR2 C3 149.2(2) 1_555 1_555 1_555 yes
IR3 IR2 C4 96.3(2) 1_555 1_555 1_555 yes
IR3 IR2 C14 110.8(1) 1_555 1_555 1_555 yes
IR5 IR2 IR6 59.9(1) 1_555 1_555 1_555 yes
IR5 IR2 SN 118.5(1) 1_555 1_555 1_555 yes
IR5 IR2 C3 147.6(2) 1_555 1_555 1_555 yes
IR5 IR2 C4 95.0(2) 1_555 1_555 1_555 yes
IR5 IR2 C14 52.0(1) 1_555 1_555 1_555 yes
IR6 IR2 SN 117.9(1) 1_555 1_555 1_555 yes
IR6 IR2 C3 96.9(2) 1_555 1_555 1_555 yes
IR6 IR2 C4 146.2(2) 1_555 1_555 1_555 yes
IR6 IR2 C14 50.5(2) 1_555 1_555 1_555 yes
SN IR2 C3 91.6(2) 1_555 1_555 1_555 yes
SN IR2 C4 93.2(2) 1_555 1_555 1_555 yes
SN IR2 C14 166.7(2) 1_555 1_555 1_555 yes
C3 IR2 C4 94.8(3) 1_555 1_555 1_555 yes
C3 IR2 C14 96.2(2) 1_555 1_555 1_555 yes
C4 IR2 C14 96.8(2) 1_555 1_555 1_555 yes
IR1 IR3 IR2 59.7(1) 1_555 1_555 1_555 yes
IR1 IR3 IR4 59.1(1) 1_555 1_555 1_555 yes
IR1 IR3 IR5 89.3(1) 1_555 1_555 1_555 yes
IR1 IR3 SN 58.5(1) 1_555 1_555 1_555 yes
IR1 IR3 C5 147.8(2) 1_555 1_555 1_555 yes
IR1 IR3 C6 99.1(2) 1_555 1_555 1_555 yes
IR1 IR3 C15 110.2(2) 1_555 1_555 1_555 yes
IR2 IR3 IR4 89.4(1) 1_555 1_555 1_555 yes
IR2 IR3 IR5 59.5(1) 1_555 1_555 1_555 yes
IR2 IR3 SN 60.0(1) 1_555 1_555 1_555 yes
IR2 IR3 C5 96.5(2) 1_555 1_555 1_555 yes
IR2 IR3 C6 150.0(2) 1_555 1_555 1_555 yes
IR2 IR3 C15 110.3(2) 1_555 1_555 1_555 yes
IR4 IR3 IR5 60.1(1) 1_555 1_555 1_555 yes
IR4 IR3 SN 117.6(1) 1_555 1_555 1_555 yes
IR4 IR3 C5 148.6(2) 1_555 1_555 1_555 yes
IR4 IR3 C6 97.3(2) 1_555 1_555 1_555 yes
IR4 IR3 C15 51.6(2) 1_555 1_555 1_555 yes
IR5 IR3 SN 119.5(1) 1_555 1_555 1_555 yes
IR5 IR3 C5 96.7(2) 1_555 1_555 1_555 yes
IR5 IR3 C6 147.2(2) 1_555 1_555 1_555 yes
IR5 IR3 C15 51.3(1) 1_555 1_555 1_555 yes
SN IR3 C5 91.6(2) 1_555 1_555 1_555 yes
SN IR3 C6 91.4(2) 1_555 1_555 1_555 yes
SN IR3 C15 167.3(2) 1_555 1_555 1_555 yes
C5 IR3 C6 92.8(3) 1_555 1_555 1_555 yes
C5 IR3 C15 97.9(2) 1_555 1_555 1_555 yes
C6 IR3 C15 96.4(2) 1_555 1_555 1_555 yes
IR1 IR4 IR3 61.8(1) 1_555 1_555 1_555 yes
IR1 IR4 IR5 90.7(1) 1_555 1_555 1_555 yes
IR1 IR4 IR6 60.0(1) 1_555 1_555 1_555 yes
IR1 IR4 C7 96.7(2) 1_555 1_555 1_555 yes
IR1 IR4 C8 145.8(2) 1_555 1_555 1_555 yes
IR1 IR4 C13 50.7(2) 1_555 1_555 1_555 yes
IR1 IR4 C15 110.9(1) 1_555 1_555 1_555 yes
IR3 IR4 IR5 60.0(1) 1_555 1_555 1_555 yes
IR3 IR4 IR6 90.7(1) 1_555 1_555 1_555 yes
IR3 IR4 C7 93.8(2) 1_555 1_555 1_555 yes
IR3 IR4 C8 149.2(2) 1_555 1_555 1_555 yes
IR3 IR4 C13 112.1(2) 1_555 1_555 1_555 yes
IR3 IR4 C15 49.6(1) 1_555 1_555 1_555 yes
IR5 IR4 IR6 59.9(1) 1_555 1_555 1_555 yes
IR5 IR4 C7 144.9(2) 1_555 1_555 1_555 yes
IR5 IR4 C8 98.2(2) 1_555 1_555 1_555 yes
IR5 IR4 C13 111.5(2) 1_555 1_555 1_555 yes
IR5 IR4 C15 50.8(1) 1_555 1_555 1_555 yes
IR6 IR4 C7 150.2(2) 1_555 1_555 1_555 yes
IR6 IR4 C8 96.3(2) 1_555 1_555 1_555 yes
IR6 IR4 C13 52.0(2) 1_555 1_555 1_555 yes
IR6 IR4 C15 110.2(1) 1_555 1_555 1_555 yes
C7 IR4 C8 94.8(3) 1_555 1_555 1_555 yes
C7 IR4 C13 99.5(2) 1_555 1_555 1_555 yes
C7 IR4 C15 94.9(2) 1_555 1_555 1_555 yes
C8 IR4 C13 95.6(2) 1_555 1_555 1_555 yes
C8 IR4 C15 100.1(2) 1_555 1_555 1_555 yes
C13 IR4 C15 157.8(2) 1_555 1_555 1_555 yes
IR2 IR5 IR3 61.1(1) 1_555 1_555 1_555 yes
IR2 IR5 IR4 90.2(1) 1_555 1_555 1_555 yes
IR2 IR5 IR6 60.0(1) 1_555 1_555 1_555 yes
IR2 IR5 C9 95.8(2) 1_555 1_555 1_555 yes
IR2 IR5 C10 150.6(2) 1_555 1_555 1_555 yes
IR2 IR5 C14 48.5(1) 1_555 1_555 1_555 yes
IR2 IR5 C15 110.3(1) 1_555 1_555 1_555 yes
IR3 IR5 IR4 59.9(1) 1_555 1_555 1_555 yes
IR3 IR5 IR6 90.8(1) 1_555 1_555 1_555 yes
IR3 IR5 C9 97.7(2) 1_555 1_555 1_555 yes
IR3 IR5 C10 144.8(2) 1_555 1_555 1_555 yes
IR3 IR5 C14 109.2(1) 1_555 1_555 1_555 yes
IR3 IR5 C15 49.6(1) 1_555 1_555 1_555 yes
IR4 IR5 IR6 60.0(1) 1_555 1_555 1_555 yes
IR4 IR5 C9 150.0(2) 1_555 1_555 1_555 yes
IR4 IR5 C10 95.9(2) 1_555 1_555 1_555 yes
IR4 IR5 C14 109.3(2) 1_555 1_555 1_555 yes
IR4 IR5 C15 51.2(2) 1_555 1_555 1_555 yes
IR6 IR5 C9 146.1(2) 1_555 1_555 1_555 yes
IR6 IR5 C10 98.7(2) 1_555 1_555 1_555 yes
IR6 IR5 C14 50.0(2) 1_555 1_555 1_555 yes
IR6 IR5 C15 110.7(1) 1_555 1_555 1_555 yes
C9 IR5 C10 93.1(3) 1_555 1_555 1_555 yes
C9 IR5 C14 96.4(2) 1_555 1_555 1_555 yes
C9 IR5 C15 99.5(3) 1_555 1_555 1_555 yes
C10 IR5 C14 102.7(2) 1_555 1_555 1_555 yes
C10 IR5 C15 95.6(2) 1_555 1_555 1_555 yes
C14 IR5 C15 155.0(2) 1_555 1_555 1_555 yes
IR1 IR6 IR2 61.1(1) 1_555 1_555 1_555 yes
IR1 IR6 IR4 59.8(1) 1_555 1_555 1_555 yes
IR1 IR6 IR5 90.7(1) 1_555 1_555 1_555 yes
IR1 IR6 C11 96.4(2) 1_555 1_555 1_555 yes
IR1 IR6 C12 148.7(2) 1_555 1_555 1_555 yes
IR1 IR6 C13 50.5(2) 1_555 1_555 1_555 yes
IR1 IR6 C14 109.7(2) 1_555 1_555 1_555 yes
IR2 IR6 IR4 90.3(1) 1_555 1_555 1_555 yes
IR2 IR6 IR5 60.1(1) 1_555 1_555 1_555 yes
IR2 IR6 C11 97.9(2) 1_555 1_555 1_555 yes
IR2 IR6 C12 146.2(2) 1_555 1_555 1_555 yes
IR2 IR6 C13 111.2(2) 1_555 1_555 1_555 yes
IR2 IR6 C14 48.9(2) 1_555 1_555 1_555 yes
IR4 IR6 IR5 60.1(1) 1_555 1_555 1_555 yes
IR4 IR6 C11 146.8(2) 1_555 1_555 1_555 yes
IR4 IR6 C12 97.4(2) 1_555 1_555 1_555 yes
IR4 IR6 C13 51.2(2) 1_555 1_555 1_555 yes
IR4 IR6 C14 111.1(1) 1_555 1_555 1_555 yes
IR5 IR6 C11 149.6(2) 1_555 1_555 1_555 yes
IR5 IR6 C12 95.7(2) 1_555 1_555 1_555 yes
IR5 IR6 C13 110.9(2) 1_555 1_555 1_555 yes
IR5 IR6 C14 51.8(1) 1_555 1_555 1_555 yes
C11 IR6 C12 93.5(3) 1_555 1_555 1_555 yes
C11 IR6 C13 96.2(3) 1_555 1_555 1_555 yes
C11 IR6 C14 98.1(3) 1_555 1_555 1_555 yes
C12 IR6 C13 99.0(2) 1_555 1_555 1_555 yes
C12 IR6 C14 98.2(2) 1_555 1_555 1_555 yes
C13 IR6 C14 156.9(2) 1_555 1_555 1_555 yes
IR1 SN IR2 61.1(1) 1_555 1_555 1_555 yes
IR1 SN IR3 62.0(1) 1_555 1_555 1_555 yes
IR1 SN CL1 161.7(1) 1_555 1_555 1_555 yes
IR1 SN CL2 100.1(1) 1_555 1_555 1_555 yes
IR1 SN CL3 103.8(1) 1_555 1_555 1_555 yes
IR2 SN IR3 60.9(1) 1_555 1_555 1_555 yes
IR2 SN CL1 104.6(1) 1_555 1_555 1_555 yes
IR2 SN CL2 158.6(1) 1_555 1_555 1_555 yes
IR2 SN CL3 102.9(1) 1_555 1_555 1_555 yes
IR3 SN CL1 101.7(1) 1_555 1_555 1_555 yes
IR3 SN CL2 102.3(1) 1_555 1_555 1_555 yes
IR3 SN CL3 161.7(1) 1_555 1_555 1_555 yes
CL1 SN CL2 91.2(1) 1_555 1_555 1_555 yes
CL1 SN CL3 90.2(1) 1_555 1_555 1_555 yes
CL2 SN CL3 91.2(1) 1_555 1_555 1_555 yes
CL6 CL4 CL7 92.3(18) 1_555 1_555 1_555 yes
CL6 CL4 C201 56.5(13) 1_555 1_555 1_555 yes
CL7 CL4 C201 48.1(11) 1_555 1_555 1_555 yes
CL7 CL5 C201 71.7(17) 1_555 1_555 1_555 yes
CL4 CL6 C201 80.8(15) 1_555 1_555 1_555 yes
CL4 CL7 CL5 112.4(19) 1_555 1_555 1_555 yes
CL4 CL7 C201 50.4(12) 1_555 1_555 1_555 yes
CL5 CL7 C201 73.7(16) 1_555 1_555 1_555 yes
C101 N C111 106.9(4) 1_555 1_555 1_555 yes
C101 N C121 111.4(5) 1_555 1_555 1_555 yes
C101 N C131 110.2(4) 1_555 1_555 1_555 yes
C111 N C121 110.6(4) 1_555 1_555 1_555 yes
C111 N C131 109.7(5) 1_555 1_555 1_555 yes
C121 N C131 108.1(5) 1_555 1_555 1_555 yes
IR1 C1 O1 177.4(7) 1_555 1_555 1_555 yes
IR1 C2 O2 176.6(7) 1_555 1_555 1_555 yes
IR2 C3 O3 177.3(6) 1_555 1_555 1_555 yes
IR2 C4 O4 176.9(5) 1_555 1_555 1_555 yes
IR3 C5 O5 177.1(6) 1_555 1_555 1_555 yes
IR3 C6 O6 176.0(6) 1_555 1_555 1_555 yes
IR4 C7 O7 175.8(6) 1_555 1_555 1_555 yes
IR4 C8 O8 178.0(5) 1_555 1_555 1_555 yes
IR5 C9 O9 179.4(6) 1_555 1_555 1_555 yes
IR5 C10 O10 176.5(6) 1_555 1_555 1_555 yes
IR6 C11 O11 178.0(7) 1_555 1_555 1_555 yes
IR6 C12 O12 176.2(5) 1_555 1_555 1_555 yes
IR1 C13 IR4 77.6(2) 1_555 1_555 1_555 yes
IR1 C13 IR6 77.3(2) 1_555 1_555 1_555 yes
IR1 C13 O13 132.8(4) 1_555 1_555 1_555 yes
IR4 C13 IR6 76.8(2) 1_555 1_555 1_555 yes
IR4 C13 O13 134.4(5) 1_555 1_555 1_555 yes
IR6 C13 O13 134.4(5) 1_555 1_555 1_555 yes
IR2 C14 IR5 79.4(2) 1_555 1_555 1_555 yes
IR2 C14 IR6 80.6(2) 1_555 1_555 1_555 yes
IR2 C14 O14 133.0(5) 1_555 1_555 1_555 yes
IR5 C14 IR6 78.1(2) 1_555 1_555 1_555 yes
IR5 C14 O14 131.3(4) 1_555 1_555 1_555 yes
IR6 C14 O14 133.0(5) 1_555 1_555 1_555 yes
IR3 C15 IR4 78.8(2) 1_555 1_555 1_555 yes
IR3 C15 IR5 79.1(2) 1_555 1_555 1_555 yes
IR3 C15 O15 133.5(5) 1_555 1_555 1_555 yes
IR4 C15 IR5 78.0(2) 1_555 1_555 1_555 yes
IR4 C15 O15 132.6(5) 1_555 1_555 1_555 yes
IR5 C15 O15 132.7(4) 1_555 1_555 1_555 yes
N C101 C102 114.4(5) 1_555 1_555 1_555 yes
C101 C102 C103 120.0(6) 1_555 1_555 1_555 yes
C101 C102 C107 121.2(6) 1_555 1_555 1_555 yes
C103 C102 C107 118.8(6) 1_555 1_555 1_555 yes
C102 C103 C104 120.3(7) 1_555 1_555 1_555 yes
C103 C104 C105 121.0(7) 1_555 1_555 1_555 yes
C104 C105 C106 120.0(7) 1_555 1_555 1_555 yes
C105 C106 C107 120.8(8) 1_555 1_555 1_555 yes
C102 C107 C106 119.1(6) 1_555 1_555 1_555 yes
N C111 C112 115.3(5) 1_555 1_555 1_555 yes
C111 C112 C113 119.5(6) 1_555 1_555 1_555 yes
C111 C112 C117 119.1(7) 1_555 1_555 1_555 yes
C113 C112 C117 121.4(7) 1_555 1_555 1_555 yes
C112 C113 C114 118.4(8) 1_555 1_555 1_555 yes
C113 C114 C115 120.0(10) 1_555 1_555 1_555 yes
C114 C115 C116 120.3(9) 1_555 1_555 1_555 yes
C115 C116 C117 120.5(10) 1_555 1_555 1_555 yes
C112 C117 C116 119.3(10) 1_555 1_555 1_555 yes
CL4 C201 CL5 107.7(14) 1_555 1_555 1_555 yes
CL4 C201 CL6 42.7(10) 1_555 1_555 1_555 yes
CL4 C201 CL7 81.5(15) 1_555 1_555 1_555 yes
CL5 C201 CL6 115.2(13) 1_555 1_555 1_555 yes
CL5 C201 CL7 34.6(10) 1_555 1_555 1_555 yes
CL6 C201 CL7 109.5(15) 1_555 1_555 1_555 yes

#END CIF