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

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

data_TVE
_database_code_depnum_ccdc_archive 'CCDC 1476077'
_audit_update_record             
;
2016-04-23 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_audit_creation_date             2014-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_formula_moiety         'C36 H36 Ir N4 P2, C24 H20 B'
_chemical_formula_sum            'C60 H56 B Ir N4 P2'
_chemical_formula_weight         1098.13
_chemical_oxdiff_formula         'C60 H56 B1 N4 O9 P2 Ir1'
_chemical_oxdiff_usercomment     'Teresa John S/ Vic/ 9028'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -4.39626 6.81616 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.38338(15)
_cell_length_b                   14.6521(4)
_cell_length_c                   17.9389(5)
_cell_angle_alpha                84.324(2)
_cell_angle_beta                 88.2410(17)
_cell_angle_gamma                79.2307(17)
_cell_volume                     2410.85(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16193
_cell_measurement_temperature    285.10(10)
_cell_measurement_theta_max      76.0820
_cell_measurement_theta_min      4.1280
_exptl_absorpt_coefficient_mu    6.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.5126
_exptl_crystal_description       plate
_exptl_crystal_F_000             1106.8858
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23896
_diffrn_reflns_theta_full        76.5422
_diffrn_reflns_theta_max         76.54
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      285.10(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9853
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000   37.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega   31.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9338 -125.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  4 omega   67.00  124.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -60.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega  135.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega  145.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  151.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega  101.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000  -60.0000 74

#__ type_ start__ end____ width___ exp.time_
  9 omega  129.00  167.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  111.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
 10 omega  112.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   78.00  110.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  178.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
 12 omega   93.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 13 omega   65.00   91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   99.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   73.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000  -30.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   52.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 18 omega   45.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega   43.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 41

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000  -60.0000 117

#__ type_ start__ end____ width___ exp.time_
 22 omega   63.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -117.0000  132.0000 54

#__ type_ start__ end____ width___ exp.time_
 23 omega   44.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 24 omega   44.00  116.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -111.0000   60.0000 72

#__ type_ start__ end____ width___ exp.time_
 25 omega   44.00   80.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 26 omega   31.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 57

#__ type_ start__ end____ width___ exp.time_
 27 omega   31.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.9338 -125.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 28 omega   32.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 29 omega   46.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 30 omega -115.00  -68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000 -161.0000  -19.0000 47

#__ type_ start__ end____ width___ exp.time_
 31 omega -119.00   37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5000    0.0000   90.0000 156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0248745000
_diffrn_orient_matrix_UB_12      -0.0018104000
_diffrn_orient_matrix_UB_13      -0.0851698000
_diffrn_orient_matrix_UB_21      -0.0167172000
_diffrn_orient_matrix_UB_22      -0.1031079000
_diffrn_orient_matrix_UB_23      0.0063668000
_diffrn_orient_matrix_UB_31      -0.1644274000
_diffrn_orient_matrix_UB_32      0.0304061000
_diffrn_orient_matrix_UB_33      -0.0124354000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                9540
_reflns_number_total             9988
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2013)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.1768
_refine_diff_density_min         -1.6280
_refine_diff_density_rms         0.1154
_refine_ls_d_res_high            0.7927
_refine_ls_d_res_low             14.3291
_refine_ls_goodness_of_fit_ref   1.0420
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    106
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+0.8957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0813
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C29(H29), C34(H34), C30(H30), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36a,H36b), C1(H1a,H1b), C35(H35a,H35b), C33(H33a,H33b), C8(H8a,H8b),
 C32(H32a,H32b)
2.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C21(H21), C20(H20), C3(H3), C45(H45), C57(H57), C27(H27), C58(H58),
 C46(H46), C13(H13), C54(H54), C16(H16), C59(H59), C28(H28), C17(H17), C47(H47),
  C25(H25), C44(H44), C15(H15), C56(H56), C38(H38), C60(H60), C18(H18),
 C50(H50), C53(H53), C52(H52), C5(H5), C11(H11), C6(H6), C26(H26), C42(H42),
 C4(H4), C10(H10), C39(H39), C23(H23), C51(H51), C12(H12), C40(H40), C22(H22),
 C41(H41)
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Ir1 Ir 0.743683(10) 0.350044(7) 0.213428(6) 0.01685(5) Uani 1.000000 .
P1 P 0.79289(7) 0.19073(5) 0.21208(4) 0.01726(13) Uani 1.000000 .
P2 P 0.97146(7) 0.36473(5) 0.24987(4) 0.01861(13) Uani 1.000000 .
N1 N 0.6904(3) 0.27189(17) 0.32463(14) 0.0213(5) Uani 1.000000 .
C29 C 0.6293(3) 0.5004(2) 0.20695(17) 0.0245(6) Uani 1.000000 .
H29 H 0.6394(3) 0.5330(2) 0.25108(17) 0.0294(7) Uiso 1.000000 R
C34 C 0.7937(3) 0.38981(19) 0.10132(15) 0.0182(5) Uani 1.000000 .
H34 H 0.8926(3) 0.35845(19) 0.09007(15) 0.0219(6) Uiso 1.000000 R
C48 C 0.4557(3) 0.3412(2) 0.61614(17) 0.0270(6) Uani 1.000000 .
H48 H 0.3693(3) 0.3216(2) 0.60763(17) 0.0324(7) Uiso 1.000000 R
C21 C 0.9192(5) 0.4009(3) 0.4735(2) 0.0474(10) Uani 1.000000 .
H21 H 0.8491(5) 0.4309(3) 0.5050(2) 0.0568(12) Uiso 1.000000 R
N3 N 1.1488(3) 0.4786(2) 0.18238(16) 0.0303(6) Uani 1.000000 .
C20 C 0.8920(4) 0.4015(3) 0.3970(2) 0.0375(8) Uani 1.000000 .
H20 H 0.8025(4) 0.4301(3) 0.3772(2) 0.0450(9) Uiso 1.000000 R
C36 C 0.6636(3) 0.5513(2) 0.13187(18) 0.0269(6) Uani 1.000000 .
H36a H 0.5764(3) 0.5659(2) 0.10200(18) 0.0323(7) Uiso 1.000000 R
H36b H 0.6909(3) 0.6098(2) 0.14103(18) 0.0323(7) Uiso 1.000000 R
C3 C 1.0464(3) 0.1449(2) 0.06250(17) 0.0232(6) Uani 1.000000 .
H3 H 0.9997(3) 0.0960(2) 0.05468(17) 0.0278(7) Uiso 1.000000 R
C1 C 0.9765(3) 0.12343(19) 0.19902(16) 0.0203(5) Uani 1.000000 .
H1a H 1.0314(3) 0.11892(19) 0.24461(16) 0.0244(6) Uiso 1.000000 R
H1b H 0.9709(3) 0.06077(19) 0.18786(16) 0.0244(6) Uiso 1.000000 R
C45 C 0.7079(4) 0.4053(2) 0.64155(19) 0.0312(7) Uani 1.000000 .
H45 H 0.7928(4) 0.4259(2) 0.65120(19) 0.0375(8) Uiso 1.000000 R
C57 C 0.8025(3) 0.1008(2) 0.87314(17) 0.0222(5) Uani 1.000000 .
H57 H 0.8867(3) 0.0591(2) 0.88739(17) 0.0267(7) Uiso 1.000000 R
C27 C 1.1058(5) 0.6456(3) 0.1819(2) 0.0429(9) Uani 1.000000 .
H27 H 1.1343(5) 0.7018(3) 0.1656(2) 0.0515(11) Uiso 1.000000 R
C58 C 0.7350(3) 0.1622(2) 0.92231(17) 0.0237(6) Uani 1.000000 .
H58 H 0.7725(3) 0.1617(2) 0.96976(17) 0.0284(7) Uiso 1.000000 R
C46 C 0.5975(4) 0.4641(2) 0.60174(19) 0.0326(7) Uani 1.000000 .
H46 H 0.6074(4) 0.5245(2) 0.58398(19) 0.0391(8) Uiso 1.000000 R
C13 C 0.6310(3) 0.2876(2) 0.39252(18) 0.0276(6) Uani 1.000000 .
H13 H 0.6010(3) 0.3489(2) 0.40389(18) 0.0332(7) Uiso 1.000000 R
C54 C 0.3103(3) 0.1357(2) 0.76204(17) 0.0240(6) Uani 1.000000 .
H54 H 0.3570(3) 0.1329(2) 0.80742(17) 0.0287(7) Uiso 1.000000 R
C16 C 0.4480(3) 0.0778(2) 0.1549(2) 0.0281(6) Uani 1.000000 .
H16 H 0.3520(3) 0.0782(2) 0.1696(2) 0.0337(8) Uiso 1.000000 R
N2 N 0.7365(3) 0.07663(18) 0.11132(14) 0.0238(5) Uani 1.000000 .
C2 C 1.0515(3) 0.17187(19) 0.13508(16) 0.0199(5) Uani 1.000000 .
C55 C 0.6217(3) 0.1636(2) 0.77705(16) 0.0200(5) Uani 1.000000 .
C59 C 0.6096(3) 0.2249(2) 0.89999(17) 0.0260(6) Uani 1.000000 .
H59 H 0.5617(3) 0.2659(2) 0.93284(17) 0.0312(7) Uiso 1.000000 R
C35 C 0.7859(3) 0.4954(2) 0.08662(16) 0.0232(6) Uani 1.000000 .
H35a H 0.8779(3) 0.5104(2) 0.09947(16) 0.0279(7) Uiso 1.000000 R
H35b H 0.7704(3) 0.5139(2) 0.03363(16) 0.0279(7) Uiso 1.000000 R
C49 C 0.3856(3) 0.1557(2) 0.69559(17) 0.0225(6) Uani 1.000000 .
C28 C 1.1866(4) 0.5610(3) 0.1623(2) 0.0366(8) Uani 1.000000 .
H28 H 1.2709(4) 0.5622(3) 0.1339(2) 0.0439(9) Uiso 1.000000 R
C43 C 0.5658(3) 0.2790(2) 0.65607(16) 0.0226(6) Uani 1.000000 .
C17 C 0.5095(4) 0.0259(2) 0.09826(19) 0.0293(7) Uani 1.000000 .
H17 H 0.4562(4) -0.0098(2) 0.07421(19) 0.0351(8) Uiso 1.000000 R
C47 C 0.4719(4) 0.4313(2) 0.58885(19) 0.0317(7) Uani 1.000000 .
H47 H 0.3974(4) 0.4699(2) 0.56166(19) 0.0380(8) Uiso 1.000000 R
C25 C 0.9422(4) 0.5584(2) 0.2472(2) 0.0311(7) Uani 1.000000 .
H25 H 0.8598(4) 0.5550(2) 0.2768(2) 0.0373(8) Uiso 1.000000 R
C44 C 0.6910(3) 0.3151(2) 0.66706(18) 0.0271(6) Uani 1.000000 .
H44 H 0.7672(3) 0.2764(2) 0.69292(18) 0.0325(7) Uiso 1.000000 R
C30 C 0.5321(3) 0.4365(2) 0.21586(17) 0.0232(6) Uani 1.000000 .
H30 H 0.4764(3) 0.4339(2) 0.26290(17) 0.0279(7) Uiso 1.000000 R
C15 C 0.5318(3) 0.1299(2) 0.19010(19) 0.0256(6) Uani 1.000000 .
H15 H 0.4929(3) 0.1661(2) 0.22819(19) 0.0307(7) Uiso 1.000000 R
C56 C 0.7458(3) 0.10082(19) 0.80217(16) 0.0201(5) Uani 1.000000 .
H56 H 0.7920(3) 0.05759(19) 0.77052(16) 0.0241(6) Uiso 1.000000 R
C31 C 0.5216(3) 0.3691(2) 0.16571(17) 0.0214(6) Uani 1.000000 .
H31 H 0.4653(3) 0.3216(2) 0.18489(17) 0.0256(7) Uiso 1.000000 R
C19 C 0.9996(3) 0.3590(2) 0.35206(18) 0.0251(6) Uani 1.000000 .
N4 N 1.1307(3) 0.3170(2) 0.37729(17) 0.0350(6) Uani 1.000000 .
C33 C 0.6880(3) 0.3542(2) 0.05254(16) 0.0226(5) Uani 1.000000 .
H33a H 0.6968(3) 0.3794(2) 0.00089(16) 0.0271(7) Uiso 1.000000 R
H33b H 0.7119(3) 0.2867(2) 0.05448(16) 0.0271(7) Uiso 1.000000 R
C24 C 1.0271(3) 0.4784(2) 0.22338(18) 0.0246(6) Uani 1.000000 .
C9 C 0.7330(3) 0.1808(2) 0.31018(17) 0.0219(5) Uani 1.000000 .
C37 C 0.6521(3) 0.0910(2) 0.64568(16) 0.0214(5) Uani 1.000000 .
C38 C 0.6186(3) 0.0006(2) 0.64977(19) 0.0277(6) Uani 1.000000 .
H38 H 0.5318(3) -0.0092(2) 0.67278(19) 0.0333(8) Uiso 1.000000 R
C60 C 0.5567(3) 0.2257(2) 0.82843(17) 0.0243(6) Uani 1.000000 .
H60 H 0.4746(3) 0.2693(2) 0.81388(17) 0.0291(7) Uiso 1.000000 R
C18 C 0.6527(4) 0.0281(2) 0.07792(18) 0.0285(6) Uani 1.000000 .
H18 H 0.6931(4) -0.0061(2) 0.03893(18) 0.0342(8) Uiso 1.000000 R
C50 C 0.3086(3) 0.1571(2) 0.62897(18) 0.0257(6) Uani 1.000000 .
H50 H 0.3550(3) 0.1678(2) 0.58325(18) 0.0309(7) Uiso 1.000000 R
C8 C 1.1301(3) 0.2793(2) 0.22269(17) 0.0218(5) Uani 1.000000 .
H8a H 1.2160(3) 0.3070(2) 0.22410(17) 0.0262(7) Uiso 1.000000 R
H8b H 1.1419(3) 0.2254(2) 0.25956(17) 0.0262(7) Uiso 1.000000 R
C53 C 0.1679(3) 0.1198(2) 0.76295(18) 0.0267(6) Uani 1.000000 .
H53 H 0.1224(3) 0.1058(2) 0.80830(18) 0.0320(7) Uiso 1.000000 R
C32 C 0.5321(3) 0.3839(2) 0.08059(18) 0.0271(6) Uani 1.000000 .
H32a H 0.4697(3) 0.3481(2) 0.05878(18) 0.0325(7) Uiso 1.000000 R
H32b H 0.4982(3) 0.4493(2) 0.06437(18) 0.0325(7) Uiso 1.000000 R
C52 C 0.0948(3) 0.1249(2) 0.6965(2) 0.0282(6) Uani 1.000000 .
H52 H -0.0009(3) 0.1161(2) 0.6969(2) 0.0338(8) Uiso 1.000000 R
C5 C 1.1812(4) 0.2624(2) 0.0135(2) 0.0314(7) Uani 1.000000 .
H5 H 1.2259(4) 0.2919(2) -0.0264(2) 0.0377(8) Uiso 1.000000 R
C11 C 0.6578(4) 0.1233(3) 0.43011(19) 0.0325(7) Uani 1.000000 .
H11 H 0.6469(4) 0.0743(3) 0.46558(19) 0.0390(8) Uiso 1.000000 R
C6 C 1.1854(3) 0.2903(2) 0.08499(18) 0.0252(6) Uani 1.000000 .
H6 H 1.2321(3) 0.3393(2) 0.09223(18) 0.0303(7) Uiso 1.000000 R
C26 C 0.9831(4) 0.6441(2) 0.2259(3) 0.0416(9) Uani 1.000000 .
H26 H 0.9288(4) 0.6991(2) 0.2411(3) 0.0499(11) Uiso 1.000000 R
C42 C 0.7820(3) 0.1005(2) 0.60765(17) 0.0266(6) Uani 1.000000 .
H42 H 0.8073(3) 0.1592(2) 0.60115(17) 0.0319(7) Uiso 1.000000 R
C4 C 1.1098(3) 0.1900(2) 0.00204(19) 0.0295(6) Uani 1.000000 .
H4 H 1.1045(3) 0.1718(2) -0.04587(19) 0.0354(8) Uiso 1.000000 R
C7 C 1.1212(3) 0.2465(2) 0.14628(17) 0.0212(5) Uani 1.000000 .
C10 C 0.7191(3) 0.1058(2) 0.36030(18) 0.0263(6) Uani 1.000000 .
H10 H 0.7499(3) 0.0450(2) 0.34789(18) 0.0315(7) Uiso 1.000000 R
C14 C 0.6753(3) 0.12608(19) 0.16646(16) 0.0211(5) Uani 1.000000 .
C39 C 0.7091(4) -0.0745(2) 0.6210(2) 0.0312(7) Uani 1.000000 .
H39 H 0.6825(4) -0.1328(2) 0.6251(2) 0.0374(8) Uiso 1.000000 R
C23 C 1.1540(5) 0.3165(3) 0.4510(2) 0.0454(9) Uani 1.000000 .
H23 H 1.2450(5) 0.2884(3) 0.4692(2) 0.0545(11) Uiso 1.000000 R
C51 C 0.1661(3) 0.1432(2) 0.62906(19) 0.0291(6) Uani 1.000000 .
H51 H 0.1183(3) 0.1462(2) 0.58399(19) 0.0349(8) Uiso 1.000000 R
C12 C 0.6130(4) 0.2153(3) 0.44621(18) 0.0317(7) Uani 1.000000 .
H12 H 0.5713(4) 0.2284(3) 0.49257(18) 0.0381(8) Uiso 1.000000 R
B1 B 0.5541(3) 0.1720(2) 0.69219(18) 0.0201(6) Uani 1.000000 .
C40 C 0.8395(4) -0.0623(2) 0.58607(19) 0.0311(7) Uani 1.000000 .
H40 H 0.9019(4) -0.1124(2) 0.56772(19) 0.0374(8) Uiso 1.000000 R
C22 C 1.0507(5) 0.3554(3) 0.5012(2) 0.0459(9) Uani 1.000000 .
H22 H 1.0699(5) 0.3508(3) 0.5521(2) 0.0551(11) Uiso 1.000000 R
C41 C 0.8746(3) 0.0260(3) 0.57916(19) 0.0312(7) Uani 1.000000 .
H41 H 0.9607(3) 0.0356(3) 0.55530(19) 0.0375(8) Uiso 1.000000 R


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 P1 2.2958(7) . ?
Ir1 P2 2.3081(7) . ?
Ir1 N1 2.289(2) . ?
Ir1 C29 2.256(3) . ?
Ir1 C34 2.102(3) . ?
Ir1 C30 2.148(3) . ?
Ir1 C31 2.235(3) . ?
P1 C1 1.839(3) . ?
P1 C9 1.831(3) . ?
P1 C14 1.839(3) . ?
P2 C19 1.851(3) . ?
P2 C24 1.851(3) . ?
P2 C8 1.844(3) . ?
N1 C13 1.346(4) . ?
N1 C9 1.368(4) . ?
C29 H29 0.9800 . ?
C29 C36 1.529(4) . ?
C29 C30 1.419(4) . ?
C34 H34 0.9800 . ?
C34 C35 1.532(4) . ?
C34 C33 1.536(4) . ?
C48 H48 0.9300 . ?
C48 C43 1.406(4) . ?
C48 C47 1.397(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.402(5) . ?
C21 C22 1.370(6) . ?
N3 C28 1.335(4) . ?
N3 C24 1.340(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.367(5) . ?
C36 H36a 0.9700 . ?
C36 H36b 0.9700 . ?
C36 C35 1.539(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.402(4) . ?
C3 C4 1.390(4) . ?
C1 H1a 0.9700 . ?
C1 H1b 0.9700 . ?
C1 C2 1.513(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(5) . ?
C45 C44 1.392(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.377(4) . ?
C57 C56 1.395(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.398(6) . ?
C27 C26 1.378(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.393(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.390(5) . ?
C54 H54 0.9300 . ?
C54 C49 1.401(4) . ?
C54 C53 1.398(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C16 C15 1.396(4) . ?
N2 C18 1.344(4) . ?
N2 C14 1.336(4) . ?
C2 C7 1.408(4) . ?
C55 C56 1.398(4) . ?
C55 C60 1.405(4) . ?
C55 B1 1.652(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.389(4) . ?
C35 H35a 0.9700 . ?
C35 H35b 0.9700 . ?
C49 C50 1.412(4) . ?
C49 B1 1.642(4) . ?
C28 H28 0.9300 . ?
C43 C44 1.401(4) . ?
C43 B1 1.658(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(5) . ?
C47 H47 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.386(5) . ?
C25 C26 1.396(5) . ?
C44 H44 0.9300 . ?
C30 H30 0.9800 . ?
C30 C31 1.419(4) . ?
C15 H15 0.9300 . ?
C15 C14 1.392(4) . ?
C56 H56 0.9300 . ?
C31 H31 0.9800 . ?
C31 C32 1.524(4) . ?
C19 N4 1.339(4) . ?
N4 C23 1.345(5) . ?
C33 H33a 0.9700 . ?
C33 H33b 0.9700 . ?
C33 C32 1.531(4) . ?
C9 C10 1.373(4) . ?
C37 C38 1.412(4) . ?
C37 C42 1.401(4) . ?
C37 B1 1.641(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.391(5) . ?
C60 H60 0.9300 . ?
C18 H18 0.9300 . ?
C50 H50 0.9300 . ?
C50 C51 1.389(4) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C7 1.506(4) . ?
C53 H53 0.9300 . ?
C53 C52 1.382(5) . ?
C32 H32a 0.9700 . ?
C32 H32b 0.9700 . ?
C52 H52 0.9300 . ?
C52 C51 1.393(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C5 C4 1.391(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.389(5) . ?
C11 C12 1.391(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.395(4) . ?
C26 H26 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.391(5) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.390(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(6) . ?
C51 H51 0.9300 . ?
C12 H12 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.388(5) . ?
C22 H22 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Ir1 P1 96.38(2) . . ?
N1 Ir1 P1 66.64(6) . . ?
N1 Ir1 P2 94.32(6) . . ?
C29 Ir1 P1 163.08(8) . . ?
C29 Ir1 P2 100.49(8) . . ?
C29 Ir1 N1 110.51(10) . . ?
C34 Ir1 P1 99.73(8) . . ?
C34 Ir1 P2 90.73(8) . . ?
C34 Ir1 N1 165.89(10) . . ?
C34 Ir1 C29 81.39(11) . . ?
C30 Ir1 P1 126.18(8) . . ?
C30 Ir1 P2 134.42(9) . . ?
C30 Ir1 N1 89.33(10) . . ?
C30 Ir1 C29 37.49(11) . . ?
C30 Ir1 C34 96.52(11) . . ?
C31 Ir1 P1 95.28(8) . . ?
C31 Ir1 P2 166.82(8) . . ?
C31 Ir1 N1 95.92(10) . . ?
C31 Ir1 C29 68.09(11) . . ?
C31 Ir1 C34 81.25(11) . . ?
C31 Ir1 C30 37.71(11) . . ?
C1 P1 Ir1 123.30(9) . . ?
C9 P1 Ir1 88.51(10) . . ?
C9 P1 C1 111.81(13) . . ?
C14 P1 Ir1 123.02(9) . . ?
C14 P1 C1 103.87(13) . . ?
C14 P1 C9 102.89(13) . . ?
C19 P2 Ir1 116.10(10) . . ?
C24 P2 Ir1 116.80(9) . . ?
C24 P2 C19 97.84(14) . . ?
C8 P2 Ir1 118.93(10) . . ?
C8 P2 C19 100.55(14) . . ?
C8 P2 C24 103.33(14) . . ?
C13 N1 Ir1 141.1(2) . . ?
C9 N1 Ir1 101.89(18) . . ?
C9 N1 C13 117.0(3) . . ?
H29 C29 Ir1 115.23(8) . . ?
C36 C29 Ir1 109.96(19) . . ?
C36 C29 H29 115.23(17) . . ?
C30 C29 Ir1 67.13(16) . . ?
C30 C29 H29 115.23(18) . . ?
C30 C29 C36 124.0(3) . . ?
H34 C34 Ir1 108.52(7) . . ?
C35 C34 Ir1 111.94(19) . . ?
C35 C34 H34 108.52(15) . . ?
C33 C34 Ir1 106.89(17) . . ?
C33 C34 H34 108.52(15) . . ?
C33 C34 C35 112.3(2) . . ?
C43 C48 H48 118.97(19) . . ?
C47 C48 H48 119.0(2) . . ?
C47 C48 C43 122.1(3) . . ?
C20 C21 H21 120.5(2) . . ?
C22 C21 H21 120.5(2) . . ?
C22 C21 C20 119.1(4) . . ?
C24 N3 C28 117.4(3) . . ?
H20 C20 C21 120.6(2) . . ?
C19 C20 C21 118.7(3) . . ?
C19 C20 H20 120.65(19) . . ?
H36a C36 C29 108.76(17) . . ?
H36b C36 C29 108.76(17) . . ?
H36b C36 H36a 107.7 . . ?
C35 C36 C29 114.0(2) . . ?
C35 C36 H36a 108.76(17) . . ?
C35 C36 H36b 108.76(16) . . ?
C2 C3 H3 119.44(17) . . ?
C4 C3 H3 119.44(19) . . ?
C4 C3 C2 121.1(3) . . ?
H1a C1 P1 109.87(9) . . ?
H1b C1 P1 109.87(9) . . ?
H1b C1 H1a 108.3 . . ?
C2 C1 P1 109.07(18) . . ?
C2 C1 H1a 109.87(15) . . ?
C2 C1 H1b 109.87(15) . . ?
C46 C45 H45 120.2(2) . . ?
C44 C45 H45 120.2(2) . . ?
C44 C45 C46 119.6(3) . . ?
C58 C57 H57 119.69(17) . . ?
C56 C57 H57 119.69(17) . . ?
C56 C57 C58 120.6(3) . . ?
C28 C27 H27 120.6(2) . . ?
C26 C27 H27 120.6(2) . . ?
C26 C27 C28 118.7(3) . . ?
H58 C58 C57 120.47(17) . . ?
C59 C58 C57 119.1(3) . . ?
C59 C58 H58 120.47(18) . . ?
H46 C46 C45 120.6(2) . . ?
C47 C46 C45 118.7(3) . . ?
C47 C46 H46 120.64(19) . . ?
H13 C13 N1 118.88(18) . . ?
C12 C13 N1 122.2(3) . . ?
C12 C13 H13 118.9(2) . . ?
C49 C54 H54 118.65(17) . . ?
C53 C54 H54 118.65(19) . . ?
C53 C54 C49 122.7(3) . . ?
C17 C16 H16 120.44(18) . . ?
C15 C16 H16 120.44(19) . . ?
C15 C16 C17 119.1(3) . . ?
C14 N2 C18 116.9(3) . . ?
C1 C2 C3 119.6(3) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 121.3(3) . . ?
C60 C55 C56 115.6(3) . . ?
B1 C55 C56 124.9(3) . . ?
B1 C55 C60 119.5(2) . . ?
H59 C59 C58 120.17(18) . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.17(18) . . ?
C36 C35 C34 112.6(2) . . ?
H35a C35 C34 109.09(15) . . ?
H35a C35 C36 109.09(17) . . ?
H35b C35 C34 109.09(15) . . ?
H35b C35 C36 109.09(16) . . ?
H35b C35 H35a 107.8 . . ?
C50 C49 C54 115.4(3) . . ?
B1 C49 C54 124.1(3) . . ?
B1 C49 C50 120.5(3) . . ?
C27 C28 N3 123.2(3) . . ?
H28 C28 N3 118.4(2) . . ?
H28 C28 C27 118.4(2) . . ?
C44 C43 C48 114.8(3) . . ?
B1 C43 C48 125.2(3) . . ?
B1 C43 C44 119.9(3) . . ?
H17 C17 C16 120.78(18) . . ?
C18 C17 C16 118.4(3) . . ?
C18 C17 H17 120.8(2) . . ?
C46 C47 C48 120.9(3) . . ?
H47 C47 C48 119.5(2) . . ?
H47 C47 C46 119.53(19) . . ?
C24 C25 H25 120.76(19) . . ?
C26 C25 H25 120.8(2) . . ?
C26 C25 C24 118.5(3) . . ?
C43 C44 C45 123.9(3) . . ?
H44 C44 C45 118.1(2) . . ?
H44 C44 C43 118.06(17) . . ?
C29 C30 Ir1 75.39(16) . . ?
H30 C30 Ir1 117.41(8) . . ?
H30 C30 C29 117.41(18) . . ?
C31 C30 Ir1 74.47(15) . . ?
C31 C30 C29 124.8(3) . . ?
C31 C30 H30 117.41(17) . . ?
H15 C15 C16 121.00(19) . . ?
C14 C15 C16 118.0(3) . . ?
C14 C15 H15 121.00(18) . . ?
C55 C56 C57 122.2(3) . . ?
H56 C56 C57 118.92(17) . . ?
H56 C56 C55 118.92(17) . . ?
C30 C31 Ir1 67.82(15) . . ?
H31 C31 Ir1 114.73(8) . . ?
H31 C31 C30 114.73(17) . . ?
C32 C31 Ir1 109.18(18) . . ?
C32 C31 C30 125.6(3) . . ?
C32 C31 H31 114.73(16) . . ?
C20 C19 P2 119.9(2) . . ?
N4 C19 P2 116.7(2) . . ?
N4 C19 C20 123.3(3) . . ?
C23 N4 C19 117.0(3) . . ?
H33a C33 C34 109.65(14) . . ?
H33b C33 C34 109.65(15) . . ?
H33b C33 H33a 108.2 . . ?
C32 C33 C34 110.1(2) . . ?
C32 C33 H33a 109.65(16) . . ?
C32 C33 H33b 109.65(17) . . ?
N3 C24 P2 117.8(2) . . ?
C25 C24 P2 118.7(2) . . ?
C25 C24 N3 123.5(3) . . ?
N1 C9 P1 102.9(2) . . ?
C10 C9 P1 132.8(2) . . ?
C10 C9 N1 124.1(3) . . ?
C42 C37 C38 114.8(3) . . ?
B1 C37 C38 120.5(3) . . ?
B1 C37 C42 124.3(3) . . ?
H38 C38 C37 118.45(18) . . ?
C39 C38 C37 123.1(3) . . ?
C39 C38 H38 118.5(2) . . ?
C59 C60 C55 122.9(3) . . ?
H60 C60 C55 118.57(16) . . ?
H60 C60 C59 118.57(18) . . ?
C17 C18 N2 123.8(3) . . ?
H18 C18 N2 118.12(18) . . ?
H18 C18 C17 118.1(2) . . ?
H50 C50 C49 118.73(18) . . ?
C51 C50 C49 122.5(3) . . ?
C51 C50 H50 118.73(19) . . ?
H8a C8 P2 108.57(9) . . ?
H8b C8 P2 108.57(10) . . ?
H8b C8 H8a 107.6 . . ?
C7 C8 P2 114.8(2) . . ?
C7 C8 H8a 108.57(15) . . ?
C7 C8 H8b 108.57(16) . . ?
H53 C53 C54 119.97(19) . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 119.97(19) . . ?
C33 C32 C31 111.4(2) . . ?
H32a C32 C31 109.34(16) . . ?
H32a C32 C33 109.34(16) . . ?
H32b C32 C31 109.34(17) . . ?
H32b C32 C33 109.34(17) . . ?
H32b C32 H32a 108.0 . . ?
H52 C52 C53 120.42(19) . . ?
C51 C52 C53 119.2(3) . . ?
C51 C52 H52 120.42(18) . . ?
C6 C5 H5 120.22(18) . . ?
C4 C5 H5 120.22(19) . . ?
C4 C5 C6 119.6(3) . . ?
C10 C11 H11 120.5(2) . . ?
C12 C11 H11 120.48(19) . . ?
C12 C11 C10 119.0(3) . . ?
H6 C6 C5 119.20(18) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.20(18) . . ?
C25 C26 C27 118.6(4) . . ?
H26 C26 C27 120.7(2) . . ?
H26 C26 C25 120.7(2) . . ?
H42 C42 C37 118.54(18) . . ?
C41 C42 C37 122.9(3) . . ?
C41 C42 H42 118.54(19) . . ?
C5 C4 C3 119.7(3) . . ?
H4 C4 C3 120.15(19) . . ?
H4 C4 C5 120.1(2) . . ?
C8 C7 C2 121.8(3) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C8 119.3(3) . . ?
C11 C10 C9 118.0(3) . . ?
H10 C10 C9 120.98(19) . . ?
H10 C10 C11 121.0(2) . . ?
N2 C14 P1 116.1(2) . . ?
C15 C14 P1 120.2(2) . . ?
C15 C14 N2 123.7(3) . . ?
H39 C39 C38 120.0(2) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0(2) . . ?
H23 C23 N4 118.1(2) . . ?
C22 C23 N4 123.9(4) . . ?
C22 C23 H23 118.1(2) . . ?
C52 C51 C50 120.1(3) . . ?
H51 C51 C50 119.95(19) . . ?
H51 C51 C52 119.95(18) . . ?
C11 C12 C13 119.5(3) . . ?
H12 C12 C13 120.2(2) . . ?
H12 C12 C11 120.24(19) . . ?
C49 B1 C55 111.2(2) . . ?
C43 B1 C55 104.6(2) . . ?
C43 B1 C49 111.5(2) . . ?
C37 B1 C55 108.2(2) . . ?
C37 B1 C49 108.5(2) . . ?
C37 B1 C43 112.7(2) . . ?
H40 C40 C39 120.7(2) . . ?
C41 C40 C39 118.6(3) . . ?
C41 C40 H40 120.68(19) . . ?
C23 C22 C21 117.9(4) . . ?
H22 C22 C21 121.0(2) . . ?
H22 C22 C23 121.0(2) . . ?
C40 C41 C42 120.5(3) . . ?
H41 C41 C42 119.74(19) . . ?
H41 C41 C40 119.74(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

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

data_tvbmo
_database_code_depnum_ccdc_archive 'CCDC 1476078'
_audit_update_record             
;
2016-09-03 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_audit_creation_date             2016-08-22
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r3563)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C29 H27 Cl N4 P2 Pt, 2(C H2 Cl2)'
_chemical_formula_sum            'C31 H31 Cl5 N4 P2 Pt'
_chemical_formula_weight         893.92
_exptl_crystal_recrystallization_method 
'Vapour diffusion of hexane into CH2Cl2 solution'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow-orange
_diffrn_ambient_temperature      120.01(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.4790(4)
_cell_length_b                   10.3594(4)
_cell_length_c                   22.7769(8)
_cell_angle_alpha                90
_cell_angle_beta                 89.905(3)
_cell_angle_gamma                90
_cell_volume                     3416.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      33.7900
_cell_measurement_theta_min      2.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.300
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            33117
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.658
_diffrn_detector_area_resol_mean 5.3250
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   52.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7502 -178.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -40.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7502  -19.0000  150.0000 128

#__ type_ start__ end____ width___ exp.time_
  3 omega    0.00   75.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       35.7502   57.0000  -90.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0084850000
_diffrn_orient_matrix_UB_12      0.0616853000
_diffrn_orient_matrix_UB_13      -0.0124032000
_diffrn_orient_matrix_UB_21      0.0451268000
_diffrn_orient_matrix_UB_22      0.0001816000
_diffrn_orient_matrix_UB_23      -0.0121851000
_diffrn_orient_matrix_UB_31      -0.0171142000
_diffrn_orient_matrix_UB_32      -0.0296903000
_diffrn_orient_matrix_UB_33      -0.0258297000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5169
_reflns_number_total             6624
_reflns_odcompleteness_completeness 87.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     37.48
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.939
_refine_diff_density_min         -3.229
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+12.1721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1152
_refine_special_details          'largest hole close to Pt, SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C51, Cl1}
{Cl2, C52}
3. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(Cl1)
Uanis(Cl2) = Uanis(C52)
4. Others
 Sof(Cl1)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=1-FVAR(1)
 Sof(Cl2)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4AA(H4AA), C6AA(H6AA), C6(H6), C20(H20), C5AA(H5AA), C4(H4),
 C2AA(H2AA), C3AA(H3AA), C9AA(H9AA), C9(H9), C10(H10), C11(H11), C5(H5),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19)
5.c Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.00083(2) 0.74751(3) 0.20684(2) 0.02448(10) Uani 1 1 d . . . . .
P2 P 0.00043(12) 0.63937(17) 0.11889(7) 0.0237(4) Uani 1 1 d . . . . .
P1 P -0.01006(11) 0.95027(17) 0.17722(7) 0.0231(4) Uani 1 1 d . . . . .
Cl2 Cl 0.01004(12) 0.54103(19) 0.24973(8) 0.0310(6) Uani 0.863(8) 1 d . . P A 1
C21 C -0.1051(4) 1.0350(7) 0.2127(3) 0.0266(15) Uani 1 1 d . . . . .
N3 N 0.1075(4) 0.4615(6) 0.0631(2) 0.0283(13) Uani 1 1 d . . . . .
C8 C -0.0106(5) 0.7231(6) 0.0492(3) 0.0272(15) Uani 1 1 d . . . . .
H8A H -0.0063 0.6596 0.0168 0.033 Uiso 1 1 calc R . . . .
H8B H -0.0721 0.7644 0.0471 0.033 Uiso 1 1 calc R . . . .
N4 N -0.1751(4) 0.5770(6) 0.1000(2) 0.0313(13) Uani 1 1 d . . . . .
N2 N -0.1885(4) 0.9974(6) 0.1922(3) 0.0328(14) Uani 1 1 d . . . . .
C1 C -0.0265(4) 0.9915(7) 0.1000(3) 0.0265(15) Uani 1 1 d . . . . .
H1A H -0.0830 0.9486 0.0851 0.032 Uiso 1 1 calc R . . . .
H1B H -0.0351 1.0860 0.0961 0.032 Uiso 1 1 calc R . . . .
C41 C -0.0946(4) 0.5236(7) 0.1150(3) 0.0239(14) Uani 1 1 d . . . . .
C3 C 0.1281(5) 1.0383(7) 0.0530(3) 0.0323(16) Uani 1 1 d . . . . .
H3 H 0.1232 1.1236 0.0681 0.039 Uiso 1 1 calc R . . . .
C7 C 0.0634(4) 0.8250(6) 0.0411(3) 0.0221(14) Uani 1 1 d . . . . .
C15 C 0.1592(5) 1.2459(8) 0.1944(3) 0.0406(18) Uani 1 1 d . . . . .
H4AA H 0.1538 1.3373 0.1929 0.049 Uiso 1 1 calc R . . . .
C2 C 0.0561(4) 0.9495(6) 0.0633(3) 0.0213(13) Uani 1 1 d . . . . .
C32 C 0.1853(5) 0.5817(7) 0.1382(3) 0.0320(16) Uani 1 1 d . . . . .
H6AA H 0.1822 0.6449 0.1684 0.038 Uiso 1 1 calc R . . . .
C31 C 0.1072(4) 0.5493(7) 0.1059(3) 0.0273(15) Uani 1 1 d . . . . .
C11 C 0.0939(4) 1.0451(7) 0.1927(3) 0.0247(14) Uani 1 1 d . . . . .
N1 N 0.0839(4) 1.1751(6) 0.1877(2) 0.0306(13) Uani 1 1 d . . . . .
C6 C 0.1441(5) 0.7903(8) 0.0102(3) 0.0322(16) Uani 1 1 d . . . . .
H6 H 0.1509 0.7049 -0.0043 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0941(5) 1.1276(8) 0.2559(3) 0.0385(18) Uani 1 1 d . . . . .
H20 H -0.0346 1.1523 0.2692 0.046 Uiso 1 1 calc R . . . .
C42 C -0.0878(5) 0.3935(7) 0.1315(3) 0.0321(16) Uani 1 1 d . . . . .
H5AA H -0.0300 0.3572 0.1423 0.038 Uiso 1 1 calc R . . . .
C51 C 0.0030(4) 0.8251(6) 0.2957(2) 0.0406(19) Uani 0.863(8) 1 d . . P A 1
H51A H 0.0354 0.9082 0.2958 0.061 Uiso 0.863(8) 1 calc GR . P A 1
H51B H 0.0350 0.7646 0.3217 0.061 Uiso 0.863(8) 1 calc GR . P A 1
H51C H -0.0605 0.8375 0.3096 0.061 Uiso 0.863(8) 1 calc GR . P A 1
C4 C 0.2046(5) 1.0035(8) 0.0217(3) 0.0349(17) Uani 1 1 d . . . . .
H4 H 0.2519 1.0649 0.0143 0.042 Uiso 1 1 calc R . . . .
C25 C -0.2623(5) 1.0541(8) 0.2159(3) 0.0397(18) Uani 1 1 d . . . . .
H2AA H -0.3215 1.0276 0.2026 0.048 Uiso 1 1 calc R . . . .
C43 C -0.1669(5) 0.3198(7) 0.1315(3) 0.0368(17) Uani 1 1 d . . . . .
H3AA H -0.1644 0.2312 0.1422 0.044 Uiso 1 1 calc R . . . .
C12 C 0.1772(4) 0.9855(7) 0.2030(3) 0.0262(15) Uani 1 1 d . . . . .
H9AA H 0.1805 0.8943 0.2069 0.031 Uiso 1 1 calc R . . . .
C35 C 0.1869(5) 0.4028(7) 0.0513(3) 0.0326(16) Uani 1 1 d . . . . .
H9 H 0.1876 0.3393 0.0212 0.039 Uiso 1 1 calc R . . . .
C34 C 0.2697(5) 0.4289(9) 0.0805(4) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.3254 0.3860 0.0702 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2456(5) 1.1923(8) 0.2037(3) 0.0410(19) Uani 1 1 d . . . . .
H11 H 0.2980 1.2468 0.2075 0.049 Uiso 1 1 calc R . . . .
C5 C 0.2131(5) 0.8795(8) 0.0011(3) 0.0370(18) Uani 1 1 d . . . . .
H5 H 0.2672 0.8550 -0.0198 0.044 Uiso 1 1 calc R . . . .
C45 C -0.2499(5) 0.5023(7) 0.1007(3) 0.0347(17) Uani 1 1 d . . . . .
H13 H -0.3071 0.5402 0.0899 0.042 Uiso 1 1 calc R . . . .
C44 C -0.2498(5) 0.3756(7) 0.1158(3) 0.0363(18) Uani 1 1 d . . . . .
H14 H -0.3053 0.3267 0.1155 0.044 Uiso 1 1 calc R . . . .
C24 C -0.2584(6) 1.1478(8) 0.2580(3) 0.046(2) Uani 1 1 d . . . . .
H15 H -0.3132 1.1874 0.2722 0.055 Uiso 1 1 calc R . . . .
C13 C 0.2558(5) 1.0599(8) 0.2074(3) 0.0373(18) Uani 1 1 d . . . . .
H16 H 0.3148 1.0216 0.2128 0.045 Uiso 1 1 calc R . . . .
C23 C -0.1743(6) 1.1834(8) 0.2792(3) 0.044(2) Uani 1 1 d . . . . .
H17 H -0.1700 1.2459 0.3096 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2674(6) 0.5200(8) 0.1254(3) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.3217 0.5395 0.1470 0.053 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0030(4) 0.8251(6) 0.2957(2) 0.0406(19) Uani 0.137(8) 1 d . . P A 2
C52 C 0.01004(12) 0.54103(19) 0.24973(8) 0.0310(6) Uani 0.137(8) 1 d . . P A 2
H52A H 0.0689 0.5324 0.2705 0.046 Uiso 0.137(8) 1 calc GR . P A 2
H52B H 0.0061 0.4751 0.2190 0.046 Uiso 0.137(8) 1 calc GR . P A 2
H52C H -0.0411 0.5297 0.2775 0.046 Uiso 0.137(8) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.178(5) . ?
Pt1 P2 2.2952(17) . ?
Pt1 P1 2.2118(18) . ?
Pt1 Cl2 2.3554(19) . ?
Pt1 C51 2.178(5) . ?
Pt1 C52 2.3554(19) . ?
P2 C8 1.816(7) . ?
P2 C41 1.828(6) . ?
P2 C31 1.829(7) . ?
P1 C21 1.820(6) . ?
P1 C1 1.827(6) . ?
P1 C11 1.832(7) . ?
C21 N2 1.352(8) . ?
C21 C22 1.384(10) . ?
N3 C31 1.334(8) . ?
N3 C35 1.328(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.514(9) . ?
N4 C41 1.335(8) . ?
N4 C45 1.331(8) . ?
N2 C25 1.333(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(8) . ?
C41 C42 1.403(10) . ?
C3 H3 0.9500 . ?
C3 C2 1.410(9) . ?
C3 C4 1.365(10) . ?
C7 C2 1.390(9) . ?
C7 C6 1.409(9) . ?
C15 H4AA 0.9500 . ?
C15 N1 1.324(9) . ?
C15 C14 1.385(11) . ?
C32 H6AA 0.9500 . ?
C32 C31 1.391(9) . ?
C32 C33 1.381(10) . ?
C11 N1 1.359(9) . ?
C11 C12 1.376(9) . ?
C6 H6 0.9500 . ?
C6 C5 1.377(10) . ?
C22 H20 0.9500 . ?
C22 C23 1.400(10) . ?
C42 H5AA 0.9500 . ?
C42 C43 1.376(10) . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.373(11) . ?
C25 H2AA 0.9500 . ?
C25 C24 1.367(11) . ?
C43 H3AA 0.9500 . ?
C43 C44 1.381(10) . ?
C52 H52A 0.9797 . ?
C52 H52C 0.9800 . ?
C52 H52B 0.9804 . ?
C12 H9AA 0.9500 . ?
C12 C13 1.379(9) . ?
C35 H9 0.9500 . ?
C35 C34 1.398(10) . ?
C34 H10 0.9500 . ?
C34 C33 1.391(11) . ?
C14 H11 0.9500 . ?
C14 C13 1.382(11) . ?
C5 H5 0.9500 . ?
C45 H13 0.9500 . ?
C45 C44 1.357(11) . ?
C44 H14 0.9500 . ?
C24 H15 0.9500 . ?
C24 C23 1.360(11) . ?
C13 H16 0.9500 . ?
C23 H17 0.9500 . ?
C33 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 Cl2 85.35(6) . . ?
Cl1 Pt1 P2 172.41(16) . . ?
Cl1 Pt1 P1 86.22(16) . . ?
P2 Pt1 C52 85.35(6) . . ?
P1 Pt1 P2 101.36(6) . . ?
P1 Pt1 Cl2 173.23(6) . . ?
P1 Pt1 C52 173.23(6) . . ?
C51 Pt1 P2 172.41(16) . . ?
C51 Pt1 P1 86.22(16) . . ?
C51 Pt1 Cl2 87.07(16) . . ?
Cl1 Pt1 C52 87.07(16) . . ?
C8 P2 Pt1 122.0(2) . . ?
Pt1 C51 H51C 109.5 . . ?
Pt1 C51 H51B 109.5 . . ?
C8 P2 C41 101.8(3) . . ?
C8 P2 C31 100.2(3) . . ?
C41 P2 Pt1 111.4(2) . . ?
C41 P2 C31 107.1(3) . . ?
C31 P2 Pt1 112.7(2) . . ?
H51A C51 H51C 109.5 . . ?
Pt1 C51 H51A 109.5 . . ?
C21 P1 Pt1 112.1(2) . . ?
C21 P1 C1 102.4(3) . . ?
H51A C51 H51B 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H52B C52 H52C 109.4 . . ?
H52A C52 H52C 109.5 . . ?
Pt1 C52 H52C 109.5 . . ?
Pt1 C52 H52A 109.5 . . ?
Pt1 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C21 P1 C11 106.1(3) . . ?
C1 P1 Pt1 121.7(2) . . ?
C1 P1 C11 99.7(3) . . ?
C11 P1 Pt1 113.1(2) . . ?
N2 C21 P1 112.5(5) . . ?
N2 C21 C22 123.3(6) . . ?
C22 C21 P1 124.2(5) . . ?
C35 N3 C31 117.5(6) . . ?
P2 C8 H8A 109.2 . . ?
P2 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C7 C8 P2 112.1(4) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C45 N4 C41 117.8(6) . . ?
C25 N2 C21 116.7(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 P1 110.9(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N4 C41 P2 113.5(5) . . ?
N4 C41 C42 121.9(6) . . ?
C42 C41 P2 124.3(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.9(7) . . ?
C2 C7 C8 123.3(6) . . ?
C2 C7 C6 118.7(6) . . ?
C6 C7 C8 117.9(6) . . ?
N1 C15 H4AA 118.7 . . ?
N1 C15 C14 122.6(7) . . ?
C14 C15 H4AA 118.7 . . ?
C3 C2 C1 119.0(6) . . ?
C7 C2 C1 121.7(6) . . ?
C7 C2 C3 119.3(6) . . ?
C31 C32 H6AA 120.8 . . ?
C33 C32 H6AA 120.8 . . ?
C33 C32 C31 118.4(7) . . ?
N3 C31 P2 117.9(5) . . ?
N3 C31 C32 123.3(6) . . ?
C32 C31 P2 118.6(5) . . ?
N1 C11 P1 115.3(5) . . ?
N1 C11 C12 123.5(6) . . ?
C12 C11 P1 120.8(5) . . ?
C15 N1 C11 116.9(6) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.3(7) . . ?
C5 C6 H6 119.8 . . ?
C21 C22 H20 121.3 . . ?
C21 C22 C23 117.3(7) . . ?
C23 C22 H20 121.3 . . ?
C41 C42 H5AA 120.9 . . ?
C43 C42 C41 118.3(7) . . ?
C43 C42 H5AA 120.9 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
N2 C25 H2AA 117.9 . . ?
N2 C25 C24 124.3(7) . . ?
C24 C25 H2AA 117.9 . . ?
C42 C43 H3AA 120.3 . . ?
C42 C43 C44 119.5(7) . . ?
C44 C43 H3AA 120.3 . . ?
C11 C12 H9AA 120.5 . . ?
C11 C12 C13 119.1(7) . . ?
C13 C12 H9AA 120.5 . . ?
N3 C35 H9 118.0 . . ?
N3 C35 C34 124.0(7) . . ?
C34 C35 H9 118.0 . . ?
C35 C34 H10 121.3 . . ?
C33 C34 C35 117.5(7) . . ?
C33 C34 H10 121.3 . . ?
C15 C14 H11 119.9 . . ?
C13 C14 C15 120.3(7) . . ?
C13 C14 H11 119.9 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(7) . . ?
C4 C5 H5 119.6 . . ?
N4 C45 H13 117.8 . . ?
N4 C45 C44 124.4(7) . . ?
C44 C45 H13 117.8 . . ?
C43 C44 H14 120.9 . . ?
C45 C44 C43 118.1(7) . . ?
C45 C44 H14 120.9 . . ?
C25 C24 H15 120.7 . . ?
C23 C24 C25 118.6(7) . . ?
C23 C24 H15 120.7 . . ?
C12 C13 C14 117.5(7) . . ?
C12 C13 H16 121.2 . . ?
C14 C13 H16 121.2 . . ?
C22 C23 H17 120.1 . . ?
C24 C23 C22 119.7(8) . . ?
C24 C23 H17 120.1 . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 H19 120.3 . . ?
C34 C33 H19 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P2 C8 C7 56.3(6) . . . . ?
Pt1 P2 C41 N4 81.9(5) . . . . ?
Pt1 P2 C41 C42 -92.2(6) . . . . ?
Pt1 P2 C31 N3 165.9(4) . . . . ?
Pt1 P2 C31 C32 -18.5(6) . . . . ?
Pt1 P1 C21 N2 -73.2(5) . . . . ?
Pt1 P1 C21 C22 106.8(6) . . . . ?
Pt1 P1 C1 C2 -64.0(5) . . . . ?
Pt1 P1 C11 N1 -165.9(4) . . . . ?
Pt1 P1 C11 C12 20.1(6) . . . . ?
P2 C8 C7 C2 -84.3(7) . . . . ?
P2 C8 C7 C6 94.5(6) . . . . ?
P2 C41 C42 C43 174.1(5) . . . . ?
P1 C21 N2 C25 179.7(5) . . . . ?
P1 C21 C22 C23 -179.6(6) . . . . ?
P1 C1 C2 C3 -93.0(6) . . . . ?
P1 C1 C2 C7 85.5(6) . . . . ?
P1 C11 N1 C15 -175.3(5) . . . . ?
P1 C11 C12 C13 172.2(5) . . . . ?
C21 P1 C1 C2 170.0(5) . . . . ?
C21 P1 C11 N1 -42.7(5) . . . . ?
C21 P1 C11 C12 143.4(5) . . . . ?
C21 N2 C25 C24 1.3(12) . . . . ?
C21 C22 C23 C24 -1.5(12) . . . . ?
N3 C35 C34 C33 1.4(12) . . . . ?
C8 P2 C41 N4 -49.6(5) . . . . ?
C8 P2 C41 C42 136.2(6) . . . . ?
C8 P2 C31 N3 -62.8(6) . . . . ?
C8 P2 C31 C32 112.8(6) . . . . ?
C8 C7 C2 C1 2.2(9) . . . . ?
C8 C7 C2 C3 -179.4(6) . . . . ?
C8 C7 C6 C5 179.4(6) . . . . ?
N4 C41 C42 C43 0.4(10) . . . . ?
N4 C45 C44 C43 0.0(11) . . . . ?
N2 C21 C22 C23 0.4(12) . . . . ?
N2 C25 C24 C23 -2.5(13) . . . . ?
C1 P1 C21 N2 58.9(6) . . . . ?
C1 P1 C21 C22 -121.1(7) . . . . ?
C1 P1 C11 N1 63.4(5) . . . . ?
C1 P1 C11 C12 -110.6(6) . . . . ?
C41 P2 C8 C7 -179.0(5) . . . . ?
C41 P2 C31 N3 43.0(6) . . . . ?
C41 P2 C31 C32 -141.4(5) . . . . ?
C41 N4 C45 C44 0.1(10) . . . . ?
C41 C42 C43 C44 -0.3(10) . . . . ?
C3 C4 C5 C6 1.7(11) . . . . ?
C7 C6 C5 C4 0.0(11) . . . . ?
C15 C14 C13 C12 -1.5(11) . . . . ?
C2 C3 C4 C5 -1.6(10) . . . . ?
C2 C7 C6 C5 -1.8(10) . . . . ?
C31 P2 C8 C7 -68.9(5) . . . . ?
C31 P2 C41 N4 -154.4(5) . . . . ?
C31 P2 C41 C42 31.5(6) . . . . ?
C31 N3 C35 C34 -0.9(11) . . . . ?
C31 C32 C33 C34 0.6(12) . . . . ?
C11 P1 C21 N2 163.0(5) . . . . ?
C11 P1 C21 C22 -17.0(7) . . . . ?
C11 P1 C1 C2 61.0(5) . . . . ?
C11 C12 C13 C14 2.7(10) . . . . ?
N1 C15 C14 C13 -1.3(12) . . . . ?
N1 C11 C12 C13 -1.3(10) . . . . ?
C6 C7 C2 C1 -176.6(6) . . . . ?
C6 C7 C2 C3 1.8(9) . . . . ?
C22 C21 N2 C25 -0.3(11) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C4 C3 C2 C1 178.2(6) . . . . ?
C4 C3 C2 C7 -0.2(10) . . . . ?
C25 C24 C23 C22 2.5(13) . . . . ?
C12 C11 N1 C15 -1.5(10) . . . . ?
C35 N3 C31 P2 175.5(5) . . . . ?
C35 N3 C31 C32 0.2(10) . . . . ?
C35 C34 C33 C32 -1.2(12) . . . . ?
C14 C15 N1 C11 2.8(11) . . . . ?
C45 N4 C41 P2 -174.6(5) . . . . ?
C45 N4 C41 C42 -0.3(10) . . . . ?
C33 C32 C31 P2 -175.4(6) . . . . ?
C33 C32 C31 N3 0.0(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.634 0.500 478.5 146.9 ?
2 0.500 -0.920 1.000 478.5 146.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?





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

data_tvanrmo
_database_code_depnum_ccdc_archive 'CCDC 1477374'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Nov 30 08:50:53 2012'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H24 Cl2 N4 P2 Pd,2(C H2 Cl2)'
_chemical_formula_sum            'C30 H28 Cl6 N4 P2 Pd'
_chemical_formula_weight         655.75
_exptl_crystal_recrystallization_method 
'vapour diffusion of hexane into a CH2Cl2 solution'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear pale yellow'
_diffrn_ambient_temperature      120.01(10)
_chemical_oxdiff_formula         C28N24N4P2Cl2Pd1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.43316(19)
_cell_length_b                   10.2502(2)
_cell_length_c                   22.5901(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1316(15)
_cell_angle_gamma                90.0
_cell_volume                     3342.02(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16224
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      37.6894
_cell_measurement_theta_min      2.6780
_cell_oxdiff_angle_alpha         90.029(2)
_cell_oxdiff_angle_beta          90.107(2)
_cell_oxdiff_angle_gamma         90.022(2)
_cell_oxdiff_length_a            14.4381(4)
_cell_oxdiff_length_b            10.2510(3)
_cell_oxdiff_length_c            22.5806(7)
_cell_oxdiff_measurement_reflns_used 16224
_cell_oxdiff_volume              3342.02(16)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.4600
_exptl_crystal_size_mid          0.3400
_exptl_crystal_size_min          0.1900
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            43939
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.683
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   35.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       31.9365  -19.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega  -44.00   57.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       31.9365  -77.0000 -150.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega -107.00  -74.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.8740  178.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega -116.00  -58.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -32.8740 -178.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  5 omega    2.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       31.9365   57.0000  -60.0000 70
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0131249000
_diffrn_orient_matrix_UB_12      0.0326457000
_diffrn_orient_matrix_UB_13      0.0264191000
_diffrn_orient_matrix_UB_21      -0.0271676000
_diffrn_orient_matrix_UB_22      -0.0442352000
_diffrn_orient_matrix_UB_23      0.0167488000
_diffrn_orient_matrix_UB_31      0.0387702000
_diffrn_orient_matrix_UB_32      -0.0420147000
_diffrn_orient_matrix_UB_33      0.0028673000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8312
_reflns_number_total             9753
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.740
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         9753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0753P)²+12.1904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1566
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C3(H3), C0BA(H0BA), C14(H14), C16(H16), C20(H20), C5(H5), C4(H4),
 C10(H10), C22(H22), C15(H15), C2AA(H2AA), C21(H21), C18(H18), C19(H19), C6(H6),
  C24(H24), C26(H26), C23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.50008(2) 0.76009(3) 0.29130(2) 0.02195(8) Uani 1 1 d . . . . .
P1 P 0.48847(6) 0.55261(9) 0.32225(4) 0.02288(18) Uani 1 1 d . . . . .
P2 P 0.49831(6) 0.86429(9) 0.37902(4) 0.02188(17) Uani 1 1 d . . . . .
Cl1 Cl 0.50885(5) 0.66447(8) 0.19405(3) 0.02219(16) Uani 1 1 d . . . . .
Cl2 Cl 0.50979(5) 0.97488(8) 0.25135(3) 0.01958(15) Uani 1 1 d . . . . .
C7 C 0.5634(2) 0.6781(4) 0.45769(16) 0.0247(7) Uani 1 1 d . . . . .
N3 N 0.6072(2) 1.0388(3) 0.43552(14) 0.0274(6) Uani 1 1 d . . . . .
C41 C 0.4016(2) 0.9790(4) 0.38287(16) 0.0255(7) Uani 1 1 d . . . . .
C12 C 0.6772(2) 0.5240(4) 0.29841(17) 0.0287(7) Uani 1 1 d . . . . .
H13 H 0.6798 0.6163 0.2946 0.034 Uiso 1 1 calc R . . . .
C3 C 0.6251(2) 0.4609(4) 0.44733(17) 0.0291(7) Uani 1 1 d . . . . .
H3 H 0.6187 0.3738 0.4336 0.035 Uiso 1 1 calc R . . . .
N2 N 0.3103(2) 0.5074(3) 0.30587(17) 0.0314(7) Uani 1 1 d . . . . .
C2 C 0.5545(2) 0.5512(4) 0.43655(16) 0.0250(7) Uani 1 1 d . . . . .
C21 C 0.3927(2) 0.4689(4) 0.28589(17) 0.0267(7) Uani 1 1 d . . . . .
C8 C 0.4871(2) 0.7774(4) 0.44894(16) 0.0253(7) Uani 1 1 d . . . . .
H8A H 0.4887 0.8410 0.4819 0.030 Uiso 1 1 calc R . . . .
H8B H 0.4264 0.7325 0.4500 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5936(2) 0.4604(4) 0.30677(16) 0.0239(6) Uani 1 1 d . . . . .
N1 N 0.5846(2) 0.3309(3) 0.31115(16) 0.0324(7) Uani 1 1 d . . . . .
N4 N 0.3225(2) 0.9201(4) 0.39885(16) 0.0325(7) Uani 1 1 d . . . . .
C1 C 0.4717(2) 0.5095(4) 0.40033(17) 0.0260(7) Uani 1 1 d . . . . .
H1A H 0.4153 0.5530 0.4155 0.031 Uiso 1 1 calc R . . . .
H1B H 0.4630 0.4141 0.4040 0.031 Uiso 1 1 calc R . . . .
C32 C 0.6848(2) 0.9222(4) 0.35715(18) 0.0293(7) Uani 1 1 d . . . . .
H0BA H 0.6813 0.8612 0.3256 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6618(3) 0.2597(4) 0.3058(2) 0.0356(9) Uani 1 1 d . . . . .
H14 H 0.6565 0.1674 0.3065 0.043 Uiso 1 1 calc R . . . .
C13 C 0.7573(2) 0.4489(5) 0.29577(19) 0.0352(9) Uani 1 1 d . . . . .
H16 H 0.8162 0.4890 0.2916 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4044(3) 0.3733(4) 0.2429(2) 0.0348(9) Uani 1 1 d . . . . .
H20 H 0.4643 0.3507 0.2288 0.042 Uiso 1 1 calc R . . . .
C5 C 0.7139(3) 0.6241(5) 0.4981(2) 0.0379(9) Uani 1 1 d . . . . .
H5 H 0.7686 0.6498 0.5184 0.045 Uiso 1 1 calc R . . . .
C4 C 0.7044(3) 0.4971(5) 0.4779(2) 0.0363(9) Uani 1 1 d . . . . .
H4 H 0.7521 0.4351 0.4850 0.044 Uiso 1 1 calc R . . . .
C25 C 0.2344(3) 0.4482(4) 0.2830(2) 0.0369(9) Uani 1 1 d . . . . .
H10 H 0.1750 0.4753 0.2961 0.044 Uiso 1 1 calc R . . . .
C24 C 0.2400(3) 0.3508(5) 0.2417(2) 0.0376(9) Uani 1 1 d . . . . .
H22 H 0.1853 0.3102 0.2272 0.045 Uiso 1 1 calc R . . . .
C14 C 0.7495(3) 0.3141(5) 0.29941(19) 0.0371(9) Uani 1 1 d . . . . .
H15 H 0.8029 0.2601 0.2975 0.045 Uiso 1 1 calc R . . . .
C45 C 0.2452(3) 0.9927(5) 0.3989(2) 0.0380(9) Uani 1 1 d . . . . .
H2AA H 0.1887 0.9527 0.4105 0.046 Uiso 1 1 calc R . . . .
C23 C 0.3256(3) 0.3120(5) 0.2211(2) 0.0404(10) Uani 1 1 d . . . . .
H21 H 0.3305 0.2443 0.1926 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6070(2) 0.9527(3) 0.39056(16) 0.0239(6) Uani 1 1 d . . . . .
C44 C 0.2436(3) 1.1228(5) 0.3829(2) 0.0401(10) Uani 1 1 d . . . . .
H18 H 0.1870 1.1700 0.3823 0.048 Uiso 1 1 calc R . . . .
C42 C 0.4074(3) 1.1096(4) 0.36740(19) 0.0319(8) Uani 1 1 d . . . . .
H19 H 0.4648 1.1482 0.3568 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6430(3) 0.7141(4) 0.48853(18) 0.0321(8) Uani 1 1 d . . . . .
H6 H 0.6490 0.8006 0.5032 0.038 Uiso 1 1 calc R . . . .
C34 C 0.7701(3) 1.0718(5) 0.4171(2) 0.0371(9) Uani 1 1 d . . . . .
H24 H 0.8259 1.1150 0.4277 0.045 Uiso 1 1 calc R . . . .
C43 C 0.3255(3) 1.1823(4) 0.3680(2) 0.0365(9) Uani 1 1 d . . . . .
H26 H 0.3265 1.2724 0.3582 0.044 Uiso 1 1 calc R . . . .
C35 C 0.6879(3) 1.0970(4) 0.44806(18) 0.0319(8) Uani 1 1 d . . . . .
H23 H 0.6895 1.1584 0.4795 0.038 Uiso 1 1 calc R . . . .
C33 C 0.7686(3) 0.9841(5) 0.3714(2) 0.0391(10) Uani 1 1 d . . . . .
H25 H 0.8234 0.9655 0.3497 0.047 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P1 2.2451(10) . ?
Pd1 P2 2.2513(9) . ?
Pd1 Cl1 2.4093(8) . ?
Pd1 Cl2 2.3836(8) . ?
P1 C21 1.821(4) . ?
P1 C11 1.822(3) . ?
P1 C1 1.835(4) . ?
P2 C41 1.827(4) . ?
P2 C8 1.821(4) . ?
P2 C31 1.829(4) . ?
C7 C2 1.392(5) . ?
C7 C8 1.512(5) . ?
C7 C6 1.392(5) . ?
N3 C31 1.346(5) . ?
N3 C35 1.338(5) . ?
C41 N4 1.341(5) . ?
C41 C42 1.386(6) . ?
C12 H13 0.9500 . ?
C12 C11 1.386(5) . ?
C12 C13 1.390(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.397(5) . ?
C3 C4 1.386(6) . ?
N2 C21 1.332(5) . ?
N2 C25 1.353(5) . ?
C2 C1 1.509(5) . ?
C21 C22 1.391(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 N1 1.337(5) . ?
N1 C15 1.338(5) . ?
N4 C45 1.341(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C32 H0BA 0.9500 . ?
C32 C31 1.390(5) . ?
C32 C33 1.402(6) . ?
C15 H14 0.9500 . ?
C15 C14 1.390(6) . ?
C13 H16 0.9500 . ?
C13 C14 1.388(7) . ?
C22 H20 0.9500 . ?
C22 C23 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(7) . ?
C5 C6 1.395(6) . ?
C4 H4 0.9500 . ?
C25 H10 0.9500 . ?
C25 C24 1.370(7) . ?
C24 H22 0.9500 . ?
C24 C23 1.378(6) . ?
C14 H15 0.9500 . ?
C45 H2AA 0.9500 . ?
C45 C44 1.381(7) . ?
C23 H21 0.9500 . ?
C44 H18 0.9500 . ?
C44 C43 1.373(6) . ?
C42 H19 0.9500 . ?
C42 C43 1.397(5) . ?
C6 H6 0.9500 . ?
C34 H24 0.9500 . ?
C34 C35 1.402(6) . ?
C34 C33 1.370(7) . ?
C43 H26 0.9500 . ?
C35 H23 0.9500 . ?
C33 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 100.04(3) . . ?
P1 Pd1 Cl1 84.41(3) . . ?
P1 Pd1 Cl2 175.81(3) . . ?
P2 Pd1 Cl1 175.11(3) . . ?
P2 Pd1 Cl2 84.03(3) . . ?
Cl2 Pd1 Cl1 91.56(3) . . ?
C21 P1 Pd1 111.27(13) . . ?
C21 P1 C11 107.50(17) . . ?
C21 P1 C1 102.63(17) . . ?
C11 P1 Pd1 111.65(12) . . ?
C11 P1 C1 99.86(17) . . ?
C1 P1 Pd1 122.51(13) . . ?
C41 P2 Pd1 110.94(12) . . ?
C41 P2 C31 109.24(17) . . ?
C8 P2 Pd1 122.18(13) . . ?
C8 P2 C41 101.77(16) . . ?
C8 P2 C31 101.34(17) . . ?
C31 P2 Pd1 110.42(12) . . ?
C2 C7 C8 121.2(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 C8 119.1(3) . . ?
C35 N3 C31 116.9(3) . . ?
N4 C41 P2 112.0(3) . . ?
N4 C41 C42 123.7(3) . . ?
C42 C41 P2 124.3(3) . . ?
C11 C12 H13 121.0 . . ?
C11 C12 C13 118.0(4) . . ?
C13 C12 H13 121.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.7(4) . . ?
C21 N2 C25 117.4(4) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 121.5(3) . . ?
C3 C2 C1 118.9(3) . . ?
N2 C21 P1 112.7(3) . . ?
N2 C21 C22 123.7(3) . . ?
C22 C21 P1 123.6(3) . . ?
P2 C8 H8A 109.2 . . ?
P2 C8 H8B 109.2 . . ?
C7 C8 P2 112.1(2) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C12 C11 P1 120.5(3) . . ?
N1 C11 P1 114.8(3) . . ?
N1 C11 C12 124.2(3) . . ?
C11 N1 C15 117.0(3) . . ?
C41 N4 C45 117.3(4) . . ?
P1 C1 H1A 109.6 . . ?
P1 C1 H1B 109.6 . . ?
C2 C1 P1 110.3(2) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C31 C32 H0BA 120.9 . . ?
C31 C32 C33 118.1(4) . . ?
C33 C32 H0BA 120.9 . . ?
N1 C15 H14 118.3 . . ?
N1 C15 C14 123.3(4) . . ?
C14 C15 H14 118.3 . . ?
C12 C13 H16 120.6 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H16 120.6 . . ?
C21 C22 H20 121.2 . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 H20 121.2 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C6 C5 H5 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N2 C25 H10 118.7 . . ?
N2 C25 C24 122.5(4) . . ?
C24 C25 H10 118.7 . . ?
C25 C24 H22 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C23 C24 H22 120.2 . . ?
C15 C14 H15 120.7 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H15 120.7 . . ?
N4 C45 H2AA 118.3 . . ?
N4 C45 C44 123.3(4) . . ?
C44 C45 H2AA 118.3 . . ?
C22 C23 H21 120.5 . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H21 120.5 . . ?
N3 C31 P2 115.6(2) . . ?
N3 C31 C32 123.8(3) . . ?
C32 C31 P2 120.3(3) . . ?
C45 C44 H18 120.7 . . ?
C43 C44 C45 118.6(4) . . ?
C43 C44 H18 120.7 . . ?
C41 C42 H19 121.3 . . ?
C41 C42 C43 117.5(4) . . ?
C43 C42 H19 121.3 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C35 C34 H24 120.5 . . ?
C33 C34 H24 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H26 120.2 . . ?
C42 C43 H26 120.2 . . ?
N3 C35 C34 123.3(4) . . ?
N3 C35 H23 118.3 . . ?
C34 C35 H23 118.3 . . ?
C32 C33 H25 120.6 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H25 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C21 N2 -73.3(3) . . . . ?
Pd1 P1 C21 C22 108.0(3) . . . . ?
Pd1 P1 C11 C12 22.1(3) . . . . ?
Pd1 P1 C11 N1 -165.2(3) . . . . ?
Pd1 P1 C1 C2 -64.1(3) . . . . ?
Pd1 P2 C41 N4 83.4(3) . . . . ?
Pd1 P2 C41 C42 -92.5(3) . . . . ?
Pd1 P2 C8 C7 58.1(3) . . . . ?
Pd1 P2 C31 N3 167.4(2) . . . . ?
Pd1 P2 C31 C32 -17.5(3) . . . . ?
P1 C21 C22 C23 176.4(3) . . . . ?
P1 C11 N1 C15 -173.7(3) . . . . ?
P2 C41 N4 C45 -175.2(3) . . . . ?
P2 C41 C42 C43 174.8(3) . . . . ?
C7 C2 C1 P1 83.6(4) . . . . ?
C41 P2 C8 C7 -177.7(3) . . . . ?
C41 P2 C31 N3 45.2(3) . . . . ?
C41 P2 C31 C32 -139.8(3) . . . . ?
C41 N4 C45 C44 0.7(6) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C12 C11 N1 C15 -1.4(6) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C3 C2 C1 P1 -94.3(3) . . . . ?
N2 C21 C22 C23 -2.2(7) . . . . ?
N2 C25 C24 C23 -1.3(7) . . . . ?
C2 C7 C8 P2 -88.1(4) . . . . ?
C2 C7 C6 C5 0.3(6) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C21 P1 C11 C12 144.5(3) . . . . ?
C21 P1 C11 N1 -42.9(3) . . . . ?
C21 P1 C1 C2 170.2(3) . . . . ?
C21 N2 C25 C24 1.1(6) . . . . ?
C21 C22 C23 C24 1.9(7) . . . . ?
C8 P2 C41 N4 -48.0(3) . . . . ?
C8 P2 C41 C42 136.0(3) . . . . ?
C8 P2 C31 N3 -61.7(3) . . . . ?
C8 P2 C31 C32 113.3(3) . . . . ?
C8 C7 C2 C3 -177.7(3) . . . . ?
C8 C7 C2 C1 4.4(5) . . . . ?
C8 C7 C6 C5 179.0(4) . . . . ?
C11 P1 C21 N2 164.1(3) . . . . ?
C11 P1 C21 C22 -14.5(4) . . . . ?
C11 P1 C1 C2 59.6(3) . . . . ?
C11 C12 C13 C14 2.3(6) . . . . ?
C11 N1 C15 C14 3.7(7) . . . . ?
N1 C15 C14 C13 -2.9(7) . . . . ?
N4 C41 C42 C43 -0.8(6) . . . . ?
N4 C45 C44 C43 -2.2(7) . . . . ?
C1 P1 C21 N2 59.4(3) . . . . ?
C1 P1 C21 C22 -119.3(4) . . . . ?
C1 P1 C11 C12 -108.8(3) . . . . ?
C1 P1 C11 N1 63.8(3) . . . . ?
C13 C12 C11 P1 170.4(3) . . . . ?
C13 C12 C11 N1 -1.6(6) . . . . ?
C4 C3 C2 C7 -1.1(5) . . . . ?
C4 C3 C2 C1 176.8(3) . . . . ?
C4 C5 C6 C7 -1.4(6) . . . . ?
C25 N2 C21 P1 -178.0(3) . . . . ?
C25 N2 C21 C22 0.7(6) . . . . ?
C25 C24 C23 C22 -0.2(7) . . . . ?
C45 C44 C43 C42 2.2(7) . . . . ?
C31 P2 C41 N4 -154.6(3) . . . . ?
C31 P2 C41 C42 29.4(4) . . . . ?
C31 P2 C8 C7 -65.0(3) . . . . ?
C31 N3 C35 C34 -0.3(6) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C42 C41 N4 C45 0.8(6) . . . . ?
C6 C7 C2 C3 0.9(5) . . . . ?
C6 C7 C2 C1 -176.9(3) . . . . ?
C6 C7 C8 P2 93.3(4) . . . . ?
C6 C5 C4 C3 1.2(6) . . . . ?
C35 N3 C31 P2 174.7(3) . . . . ?
C35 N3 C31 C32 -0.2(6) . . . . ?
C35 C34 C33 C32 -0.1(7) . . . . ?
C33 C32 C31 P2 -174.2(3) . . . . ?
C33 C32 C31 N3 0.5(6) . . . . ?
C33 C34 C35 N3 0.4(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.048 0.500 449.3 158.8 ?
2 0.500 -0.333 0.000 449.3 158.8 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_h-m   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?


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

data_tvc
_database_code_depnum_ccdc_archive 'CCDC 1481231'
_audit_update_record             
;
2016-09-03 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_audit_creation_date             2016-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_shelxl_version_number           2013-4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H24 Cl2 N4 P2 Pt, 1.5(C H Cl3'
_chemical_formula_sum            'C29.5 H26.5 Cl6.5 N4 P2 Pt'
_chemical_formula_weight         924,54
_exptl_crystal_recrystallization_method 'Slow evaporation of chloroform'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_diffrn_ambient_temperature      120.01(10)
_chemical_oxdiff_formula         'C28 H24 N4 P2 Cl2Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.5058(5)
_cell_length_b                   10.2019(5)
_cell_length_c                   22.9424(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.017(3)
_cell_angle_gamma                90
_cell_volume                     3394.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      30.6760
_cell_measurement_theta_min      2.9780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.8
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25488
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947   19.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   55.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947   37.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00    7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947  -99.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   48.00   96.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       13.7572  178.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00  -63.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.6947  178.0000   90.0000 37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0182446000
_diffrn_orient_matrix_UB_12      0.0501365000
_diffrn_orient_matrix_UB_13      0.0182700000
_diffrn_orient_matrix_UB_21      0.0330640000
_diffrn_orient_matrix_UB_22      -0.0447315000
_diffrn_orient_matrix_UB_23      0.0115080000
_diffrn_orient_matrix_UB_31      0.0310111000
_diffrn_orient_matrix_UB_32      0.0181069000
_diffrn_orient_matrix_UB_33      -0.0221315000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5269
_reflns_number_total             5966
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.3210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0596
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C23(H23), C22(H22), C13(H13), C14(H14), C15(H15), C6(H6),
 C5(H5), C4(H4), C3(H3), C32(H32), C33(H33), C34(H34), C35(H35), C45(H45),
 C44(H44), C43(H43), C42(H42), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt -0.00083(2) 0.73033(2) 0.20671(2) 0.01943(6) Uani 1 1 d . . . . .
Cl1 Cl -0.01182(6) 0.51769(10) 0.24591(4) 0.0257(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00795(6) 0.81809(12) 0.30131(4) 0.0347(2) Uani 1 1 d . . . . .
P1 P 0.00024(6) 0.62846(10) 0.12063(4) 0.0196(2) Uani 1 1 d . . . . .
P2 P 0.01010(6) 0.93883(10) 0.17888(4) 0.0217(2) Uani 1 1 d . . . . .
C21 C 0.0953(2) 0.5103(4) 0.11753(15) 0.0233(8) Uani 1 1 d . . . . .
N2 N 0.1733(2) 0.5685(3) 0.10027(13) 0.0285(8) Uani 1 1 d . . . . .
C25 C 0.2500(3) 0.4944(5) 0.10164(17) 0.0349(10) Uani 1 1 d . . . . .
H25 H 0.3062 0.5332 0.0897 0.042 Uiso 1 1 calc R . . . .
C24 C 0.2515(3) 0.3661(5) 0.11926(17) 0.0349(10) Uani 1 1 d . . . . .
H24 H 0.3077 0.3182 0.1204 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1708(3) 0.3081(5) 0.13520(17) 0.0338(10) Uani 1 1 d . . . . .
H23 H 0.1699 0.2187 0.1467 0.041 Uiso 1 1 calc R . . . .
C22 C 0.0905(3) 0.3814(4) 0.13438(15) 0.0277(9) Uani 1 1 d . . . . .
H22 H 0.0335 0.3435 0.1452 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1081(2) 0.5402(4) 0.10758(15) 0.0230(8) Uani 1 1 d . . . . .
C13 C -0.2676(3) 0.5077(5) 0.12476(19) 0.0370(11) Uani 1 1 d . . . . .
H13 H -0.3221 0.5259 0.1456 0.044 Uiso 1 1 calc R . . . .
C14 C -0.2688(3) 0.4187(5) 0.07932(18) 0.0368(10) Uani 1 1 d . . . . .
H14 H -0.3240 0.3741 0.0686 0.044 Uiso 1 1 calc R . . . .
C15 C -0.1883(3) 0.3958(4) 0.04996(17) 0.0301(9) Uani 1 1 d . . . . .
H15 H -0.1897 0.3345 0.0188 0.036 Uiso 1 1 calc R . . . .
C1 C 0.0132(2) 0.7179(4) 0.05248(15) 0.0228(8) Uani 1 1 d . . . . .
H1A H 0.0742 0.7614 0.0528 0.027 Uiso 1 1 calc R . . . .
H1B H 0.0117 0.6547 0.0197 0.027 Uiso 1 1 calc R . . . .
C2 C -0.0609(2) 0.8200(4) 0.04220(14) 0.0228(8) Uani 1 1 d . . . . .
C7 C -0.0516(2) 0.9460(4) 0.06433(15) 0.0228(8) Uani 1 1 d . . . . .
C6 C -0.1203(2) 1.0384(4) 0.05199(16) 0.0275(9) Uani 1 1 d . . . . .
H6 H -0.1139 1.1251 0.0666 0.033 Uiso 1 1 calc R . . . .
C5 C -0.1973(3) 1.0059(5) 0.01887(17) 0.0356(10) Uani 1 1 d . . . . .
H5 H -0.2433 1.0699 0.0106 0.043 Uiso 1 1 calc R . . . .
C4 C -0.2071(3) 0.8794(5) -0.00225(17) 0.0391(11) Uani 1 1 d . . . . .
H4 H -0.2603 0.8560 -0.0247 0.047 Uiso 1 1 calc R . . . .
C3 C -0.1395(3) 0.7875(4) 0.00927(16) 0.0300(9) Uani 1 1 d . . . . .
H3 H -0.1465 0.7009 -0.0054 0.036 Uiso 1 1 calc R . . . .
C8 C 0.0280(2) 0.9853(4) 0.10251(16) 0.0248(9) Uani 1 1 d . . . . .
H8A H 0.0367 1.0814 0.1000 0.030 Uiso 1 1 calc R . . . .
H8B H 0.0848 0.9427 0.0884 0.030 Uiso 1 1 calc R . . . .
C31 C -0.0949(2) 1.0310(4) 0.19337(15) 0.0218(8) Uani 1 1 d . . . . .
C32 C -0.1767(2) 0.9676(4) 0.20305(16) 0.0288(9) Uani 1 1 d . . . . .
H32 H -0.1789 0.8751 0.2074 0.035 Uiso 1 1 calc R . . . .
C33 C -0.2562(3) 1.0430(5) 0.20632(17) 0.0337(10) Uani 1 1 d . . . . .
H33 H -0.3145 1.0027 0.2116 0.040 Uiso 1 1 calc R . . . .
C34 C -0.2489(3) 1.1764(5) 0.20179(18) 0.0365(10) Uani 1 1 d . . . . .
H34 H -0.3021 1.2302 0.2047 0.044 Uiso 1 1 calc R . . . .
C35 C -0.1640(3) 1.2313(4) 0.19303(19) 0.0341(10) Uani 1 1 d . . . . .
H35 H -0.1601 1.3240 0.1903 0.041 Uiso 1 1 calc R . . . .
N3 N -0.0863(2) 1.1616(3) 0.18809(14) 0.0295(8) Uani 1 1 d . . . . .
C41 C 0.1042(2) 1.0240(4) 0.21721(16) 0.0241(9) Uani 1 1 d . . . . .
N4 N 0.18690(19) 0.9829(3) 0.19930(14) 0.0260(7) Uani 1 1 d . . . . .
C45 C 0.2610(2) 1.0425(4) 0.22339(18) 0.0303(9) Uani 1 1 d . . . . .
H45 H 0.3205 1.0153 0.2118 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2545(3) 1.1414(4) 0.26406(17) 0.0311(10) Uani 1 1 d . . . . .
H44 H 0.3085 1.1827 0.2791 0.037 Uiso 1 1 calc R . . . .
C43 C 0.1700(3) 1.1792(5) 0.28240(17) 0.0346(10) Uani 1 1 d . . . . .
H43 H 0.1643 1.2462 0.3109 0.042 Uiso 1 1 calc R . . . .
C42 C 0.0925(3) 1.1190(4) 0.25912(17) 0.0314(10) Uani 1 1 d . . . . .
H42 H 0.0327 1.1425 0.2717 0.038 Uiso 1 1 calc R . . . .
N1 N -0.1087(2) 0.4549(3) 0.06294(13) 0.0239(7) Uani 1 1 d . . . . .
C12 C -0.1859(2) 0.5698(4) 0.13926(17) 0.0278(9) Uani 1 1 d . . . . .
H12 H -0.1830 0.6314 0.1703 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3549(9) . ?
Pt1 Cl2 2.3517(9) . ?
Pt1 P1 2.2321(9) . ?
Pt1 P2 2.2274(10) . ?
P1 C21 1.834(4) . ?
P1 C11 1.831(4) . ?
P1 C1 1.823(4) . ?
P2 C8 1.838(4) . ?
P2 C31 1.825(3) . ?
P2 C41 1.830(4) . ?
C21 N2 1.344(5) . ?
C21 C22 1.373(5) . ?
N2 C25 1.345(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.370(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.367(6) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(5) . ?
C22 H22 0.9500 . ?
C11 N1 1.344(5) . ?
C11 C12 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C13 C12 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C15 N1 1.332(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(5) . ?
C2 C7 1.388(5) . ?
C2 C3 1.397(5) . ?
C7 C6 1.397(5) . ?
C7 C8 1.493(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(6) . ?
C3 H3 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C31 C32 1.372(5) . ?
C31 N3 1.345(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9500 . ?
C35 N3 1.339(5) . ?
C41 N4 1.342(4) . ?
C41 C42 1.378(5) . ?
N4 C45 1.345(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.358(5) . ?
C43 H43 0.9500 . ?
C43 C42 1.380(6) . ?
C42 H42 0.9500 . ?
C12 H12 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pt1 Cl1 89.65(4) . . ?
P1 Pt1 Cl1 84.87(3) . . ?
P1 Pt1 Cl2 174.25(4) . . ?
P2 Pt1 Cl1 174.21(3) . . ?
P2 Pt1 Cl2 84.58(4) . . ?
P2 Pt1 P1 100.91(4) . . ?
C21 P1 Pt1 110.94(12) . . ?
C11 P1 Pt1 110.74(12) . . ?
C11 P1 C21 108.31(17) . . ?
C1 P1 Pt1 121.90(13) . . ?
C1 P1 C21 101.92(16) . . ?
C1 P1 C11 101.96(17) . . ?
C8 P2 Pt1 122.11(13) . . ?
C31 P2 Pt1 112.06(13) . . ?
C31 P2 C8 99.99(17) . . ?
C31 P2 C41 106.60(17) . . ?
C41 P2 Pt1 111.83(13) . . ?
C41 P2 C8 102.64(17) . . ?
N2 C21 P1 111.0(3) . . ?
N2 C21 C22 123.6(3) . . ?
C22 C21 P1 125.2(3) . . ?
C21 N2 C25 116.4(4) . . ?
N2 C25 H25 118.2 . . ?
N2 C25 C24 123.5(4) . . ?
C24 C25 H25 118.2 . . ?
C25 C24 H24 120.6 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 H24 120.6 . . ?
C24 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C22 C23 H23 120.4 . . ?
C21 C22 C23 118.3(4) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
N1 C11 P1 115.9(2) . . ?
N1 C11 C12 123.1(3) . . ?
C12 C11 P1 120.8(3) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 118.2 . . ?
N1 C15 C14 123.5(4) . . ?
N1 C15 H15 118.2 . . ?
P1 C1 H1A 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 P1 113.3(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C7 C2 C1 121.2(3) . . ?
C7 C2 C3 119.4(4) . . ?
C3 C2 C1 119.4(4) . . ?
C2 C7 C6 119.2(4) . . ?
C2 C7 C8 122.1(3) . . ?
C6 C7 C8 118.7(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.5 . . ?
C6 C5 H5 120.2 . . ?
C6 C5 C4 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
P2 C8 H8A 109.3 . . ?
P2 C8 H8B 109.3 . . ?
C7 C8 P2 111.7(2) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C32 C31 P2 120.9(3) . . ?
N3 C31 P2 114.5(3) . . ?
N3 C31 C32 124.3(3) . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C33 118.0(4) . . ?
C33 C32 H32 121.0 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(4) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 118.1 . . ?
N3 C35 C34 123.7(4) . . ?
N3 C35 H35 118.1 . . ?
C35 N3 C31 116.0(3) . . ?
N4 C41 P2 111.6(3) . . ?
N4 C41 C42 123.7(3) . . ?
C42 C41 P2 124.7(3) . . ?
C41 N4 C45 116.4(3) . . ?
N4 C45 H45 118.5 . . ?
N4 C45 C44 123.1(3) . . ?
C44 C45 H45 118.5 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C43 C44 H44 120.3 . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C42 119.1(4) . . ?
C42 C43 H43 120.4 . . ?
C41 C42 C43 118.3(4) . . ?
C41 C42 H42 120.9 . . ?
C43 C42 H42 120.9 . . ?
C15 N1 C11 117.3(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 H12 120.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C21 N2 -86.4(3) . . . . ?
Pt1 P1 C21 C22 89.2(3) . . . . ?
Pt1 P1 C11 N1 -167.5(2) . . . . ?
Pt1 P1 C11 C12 17.9(3) . . . . ?
Pt1 P1 C1 C2 -58.5(3) . . . . ?
Pt1 P2 C8 C7 64.2(3) . . . . ?
Pt1 P2 C31 C32 -18.3(3) . . . . ?
Pt1 P2 C31 N3 167.7(2) . . . . ?
Pt1 P2 C41 N4 71.2(3) . . . . ?
Pt1 P2 C41 C42 -109.1(3) . . . . ?
P1 C21 N2 C25 173.9(3) . . . . ?
P1 C21 C22 C23 -173.3(3) . . . . ?
P1 C11 N1 C15 -175.6(3) . . . . ?
P1 C11 C12 C13 175.1(3) . . . . ?
P1 C1 C2 C7 86.8(4) . . . . ?
P1 C1 C2 C3 -94.0(3) . . . . ?
P2 C31 C32 C33 -171.8(3) . . . . ?
P2 C31 N3 C35 174.0(3) . . . . ?
P2 C41 N4 C45 177.8(3) . . . . ?
P2 C41 C42 C43 -177.0(3) . . . . ?
C21 P1 C11 N1 -45.6(3) . . . . ?
C21 P1 C11 C12 139.7(3) . . . . ?
C21 P1 C1 C2 177.3(3) . . . . ?
C21 N2 C25 C24 0.1(6) . . . . ?
N2 C21 C22 C23 1.8(6) . . . . ?
N2 C25 C24 C23 1.5(6) . . . . ?
C25 C24 C23 C22 -1.5(6) . . . . ?
C24 C23 C22 C21 -0.1(6) . . . . ?
C22 C21 N2 C25 -1.8(5) . . . . ?
C11 P1 C21 N2 151.8(3) . . . . ?
C11 P1 C21 C22 -32.5(4) . . . . ?
C11 P1 C1 C2 65.4(3) . . . . ?
C13 C14 C15 N1 0.0(7) . . . . ?
C14 C13 C12 C11 0.0(6) . . . . ?
C14 C15 N1 C11 0.7(6) . . . . ?
C1 P1 C21 N2 44.8(3) . . . . ?
C1 P1 C21 C22 -139.6(3) . . . . ?
C1 P1 C11 N1 61.4(3) . . . . ?
C1 P1 C11 C12 -113.3(3) . . . . ?
C1 C2 C7 C6 177.8(3) . . . . ?
C1 C2 C7 C8 -4.2(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C2 C7 C6 C5 0.8(5) . . . . ?
C2 C7 C8 P2 -82.6(4) . . . . ?
C7 C2 C3 C4 1.1(6) . . . . ?
C7 C6 C5 C4 0.4(6) . . . . ?
C6 C7 C8 P2 95.5(3) . . . . ?
C6 C5 C4 C3 -0.8(6) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C3 C2 C7 C6 -1.5(5) . . . . ?
C3 C2 C7 C8 176.6(3) . . . . ?
C8 P2 C31 C32 112.5(3) . . . . ?
C8 P2 C31 N3 -61.4(3) . . . . ?
C8 P2 C41 N4 -61.4(3) . . . . ?
C8 P2 C41 C42 118.3(4) . . . . ?
C8 C7 C6 C5 -177.4(3) . . . . ?
C31 P2 C8 C7 -59.9(3) . . . . ?
C31 P2 C41 N4 -166.0(3) . . . . ?
C31 P2 C41 C42 13.7(4) . . . . ?
C31 C32 C33 C34 -2.2(6) . . . . ?
C32 C31 N3 C35 0.2(6) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C33 C34 C35 N3 0.5(7) . . . . ?
C34 C35 N3 C31 -1.3(6) . . . . ?
N3 C31 C32 C33 1.5(6) . . . . ?
C41 P2 C8 C7 -169.6(3) . . . . ?
C41 P2 C31 C32 -140.9(3) . . . . ?
C41 P2 C31 N3 45.1(3) . . . . ?
C41 N4 C45 C44 -0.4(6) . . . . ?
N4 C41 C42 C43 2.7(6) . . . . ?
N4 C45 C44 C43 1.9(6) . . . . ?
C45 C44 C43 C42 -1.0(6) . . . . ?
C44 C43 C42 C41 -1.1(6) . . . . ?
C42 C41 N4 C45 -1.9(6) . . . . ?
N1 C11 C12 C13 0.8(6) . . . . ?
C12 C11 N1 C15 -1.1(6) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.544 0.500 476.1 197.6 ?
2 0.500 -0.372 0.000 476.1 197.6 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'





